Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/525021/Gau-28189.inp" -scrdir="/scratch/webmo-13362/525021/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28190. 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcFC) SCRF=(PCM,Solvent=2-meth yl-2-propanol) Geom=Connectivity FREQ ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=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=2,72=67,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=67/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=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=67,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=67/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; ------------------------- C11H24OBr(-1) non-Zaitsev ------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 4 A3 2 D2 0 H 2 B5 3 A4 4 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 C 7 B8 1 A7 2 D6 0 H 9 B9 7 A8 1 D7 0 H 9 B10 7 A9 1 D8 0 C 9 B11 7 A10 1 D9 0 H 12 B12 9 A11 7 D10 0 C 12 B13 9 A12 7 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 H 14 B16 12 A15 9 D14 0 H 12 B17 9 A16 7 D15 0 H 7 B18 1 A17 2 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 4 B21 3 A20 2 D19 0 O 4 B22 3 A21 2 D20 0 C 23 B23 4 A22 3 D21 0 C 24 B24 23 A23 4 D22 0 H 25 B25 24 A24 23 D23 0 H 25 B26 24 A25 23 D24 0 H 25 B27 24 A26 23 D25 0 C 24 B28 23 A27 25 D26 0 H 29 B29 24 A28 23 D27 0 H 29 B30 24 A29 23 D28 0 H 29 B31 24 A30 23 D29 0 C 24 B32 23 A31 25 D30 0 H 33 B33 24 A32 23 D31 0 H 33 B34 24 A33 23 D32 0 H 33 B35 24 A34 23 D33 0 Br 4 B36 3 A35 2 D34 0 Variables: B1 1.50582 B2 1.43755 B3 1.09 B4 1.09957 B5 1.08861 B6 1.5 B7 1.09 B8 1.5 B9 1.09 B10 1.09 B11 1.5 B12 1.09 B13 1.5 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.09863 B20 1.09461 B21 1.94281 B22 3.31158 B23 1.38662 B24 1.55284 B25 1.0999 B26 1.09766 B27 1.09746 B28 1.55136 B29 1.09771 B30 1.09963 B31 1.0973 B32 1.55119 B33 1.09749 B34 1.09721 B35 1.09909 B36 3.39912 A1 118.10481 A2 117.80067 A3 111.79433 A4 115.15874 A5 112.43777 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 106.39417 A19 111.45867 A20 37.69999 A21 47.12725 A22 111.64701 A23 110.54738 A24 113.19561 A25 110.0974 A26 109.59399 A27 108.77993 A28 109.82043 A29 113.00038 A30 109.79118 A31 112.62229 A32 110.21248 A33 110.51515 A34 112.45234 A35 69.87179 D1 -177.01507 D2 -131.75592 D3 43.0682 D4 179.14664 D5 77.14911 D6 -162.85089 D7 -56.43058 D8 63.56942 D9 -176.43058 D10 83.15276 D11 -156.84724 D12 -62.73567 D13 57.26433 D14 177.26433 D15 -36.84724 D16 -42.85089 D17 -60.90992 D18 56.45909 D19 -115.11323 D20 -119.23487 D21 141.65507 D22 83.65014 D23 175.90725 D24 -63.19938 D25 55.01053 D26 118.83744 D27 60.86806 D28 -178.20627 D29 -57.31194 D30 -121.37078 D31 -57.51159 D32 61.54895 D33 -177.98435 D34 36.29075 12 tetrahedral angles replaced. Add virtual bond connecting atoms H22 and C3 Dist= 2.40D+00. Add virtual bond connecting atoms O23 and H22 Dist= 2.71D+00. Add virtual bond connecting atoms Br37 and C2 Dist= 4.48D+00. Add virtual bond connecting atoms Br37 and H19 Dist= 4.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5058 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0986 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4376 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0886 calculate D2E/DX2 analytically ! ! R7 R(2,37) 2.3684 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.09 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0996 calculate D2E/DX2 analytically ! ! R10 R(3,22) 1.2695 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.09 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.5 calculate D2E/DX2 analytically ! ! R13 R(7,19) 1.09 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.09 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.09 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.09 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.5 calculate D2E/DX2 analytically ! ! R19 R(12,18) 1.09 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.09 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.09 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.09 calculate D2E/DX2 analytically ! ! R23 R(19,37) 2.4691 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.4361 calculate D2E/DX2 analytically ! ! R25 R(23,24) 1.3866 calculate D2E/DX2 analytically ! ! R26 R(24,25) 1.5528 calculate D2E/DX2 analytically ! ! R27 R(24,29) 1.5514 calculate D2E/DX2 analytically ! ! R28 R(24,33) 1.5512 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.0999 calculate D2E/DX2 analytically ! ! R30 R(25,27) 1.0977 calculate D2E/DX2 analytically ! ! R31 R(25,28) 1.0975 calculate D2E/DX2 analytically ! ! R32 R(29,30) 1.0977 calculate D2E/DX2 analytically ! ! R33 R(29,31) 1.0996 calculate D2E/DX2 analytically ! ! R34 R(29,32) 1.0973 calculate D2E/DX2 analytically ! ! R35 R(33,34) 1.0975 calculate D2E/DX2 analytically ! ! R36 R(33,35) 1.0972 calculate D2E/DX2 analytically ! ! R37 R(33,36) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 112.4378 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 106.3942 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 111.4587 calculate D2E/DX2 analytically ! ! A4 A(7,1,20) 109.5648 calculate D2E/DX2 analytically ! ! A5 A(7,1,21) 108.962 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 107.8908 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1048 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 114.2423 calculate D2E/DX2 analytically ! ! A9 A(1,2,37) 102.0817 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 115.1587 calculate D2E/DX2 analytically ! ! A11 A(3,2,37) 111.6849 calculate D2E/DX2 analytically ! ! A12 A(6,2,37) 91.1809 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 117.8007 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.9515 calculate D2E/DX2 analytically ! ! A15 A(2,3,22) 100.781 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 111.7943 calculate D2E/DX2 analytically ! ! A17 A(4,3,22) 110.6265 calculate D2E/DX2 analytically ! ! A18 A(5,3,22) 102.1564 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 109.4712 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 109.4712 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 109.4712 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 109.4712 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 109.4712 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.4712 calculate D2E/DX2 analytically ! ! A25 A(7,9,10) 109.4712 calculate D2E/DX2 analytically ! ! A26 A(7,9,11) 109.4712 calculate D2E/DX2 analytically ! ! A27 A(7,9,12) 109.4712 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 109.4712 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 109.4712 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 109.4712 calculate D2E/DX2 analytically ! ! A31 A(9,12,13) 109.4712 calculate D2E/DX2 analytically ! ! A32 A(9,12,14) 109.4712 calculate D2E/DX2 analytically ! ! A33 A(9,12,18) 109.4712 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 109.4712 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 109.4712 calculate D2E/DX2 analytically ! ! A36 A(14,12,18) 109.4712 calculate D2E/DX2 analytically ! ! A37 A(12,14,15) 109.4712 calculate D2E/DX2 analytically ! ! A38 A(12,14,16) 109.4712 calculate D2E/DX2 analytically ! ! A39 A(12,14,17) 109.4712 calculate D2E/DX2 analytically ! ! A40 A(15,14,16) 109.4712 calculate D2E/DX2 analytically ! ! A41 A(15,14,17) 109.4712 calculate D2E/DX2 analytically ! ! A42 A(16,14,17) 109.4712 calculate D2E/DX2 analytically ! ! A43 A(7,19,37) 124.6691 calculate D2E/DX2 analytically ! ! A44 A(22,23,24) 119.159 calculate D2E/DX2 analytically ! ! A45 A(23,24,25) 110.5474 calculate D2E/DX2 analytically ! ! A46 A(23,24,29) 108.7799 calculate D2E/DX2 analytically ! ! A47 A(23,24,33) 112.6223 calculate D2E/DX2 analytically ! ! A48 A(25,24,29) 108.3369 calculate D2E/DX2 analytically ! ! A49 A(25,24,33) 108.3575 calculate D2E/DX2 analytically ! ! A50 A(29,24,33) 108.0817 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 113.1956 calculate D2E/DX2 analytically ! ! A52 A(24,25,27) 110.0974 calculate D2E/DX2 analytically ! ! A53 A(24,25,28) 109.594 calculate D2E/DX2 analytically ! ! A54 A(26,25,27) 107.9304 calculate D2E/DX2 analytically ! ! A55 A(26,25,28) 108.214 calculate D2E/DX2 analytically ! ! A56 A(27,25,28) 107.6367 calculate D2E/DX2 analytically ! ! A57 A(24,29,30) 109.8204 calculate D2E/DX2 analytically ! ! A58 A(24,29,31) 113.0004 calculate D2E/DX2 analytically ! ! A59 A(24,29,32) 109.7912 calculate D2E/DX2 analytically ! ! A60 A(30,29,31) 108.2134 calculate D2E/DX2 analytically ! ! A61 A(30,29,32) 107.651 calculate D2E/DX2 analytically ! ! A62 A(31,29,32) 108.2051 calculate D2E/DX2 analytically ! ! A63 A(24,33,34) 110.2125 calculate D2E/DX2 analytically ! ! A64 A(24,33,35) 110.5151 calculate D2E/DX2 analytically ! ! A65 A(24,33,36) 112.4523 calculate D2E/DX2 analytically ! ! A66 A(34,33,35) 107.8081 calculate D2E/DX2 analytically ! ! A67 A(34,33,36) 107.931 calculate D2E/DX2 analytically ! ! A68 A(35,33,36) 107.7606 calculate D2E/DX2 analytically ! ! A69 A(2,37,19) 65.4159 calculate D2E/DX2 analytically ! ! A70 L(3,22,23,7,-1) 176.5653 calculate D2E/DX2 analytically ! ! A71 L(3,22,23,7,-2) 191.9181 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 179.1466 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) -40.5841 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,37) 56.2792 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) -60.9099 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,6) 79.3593 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,37) 176.2226 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) 56.4591 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,6) -163.2717 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,37) -66.4084 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 77.1491 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) -162.8509 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,19) -42.8509 calculate D2E/DX2 analytically ! ! D13 D(20,1,7,8) -40.939 calculate D2E/DX2 analytically ! ! D14 D(20,1,7,9) 79.061 calculate D2E/DX2 analytically ! ! D15 D(20,1,7,19) -160.939 calculate D2E/DX2 analytically ! ! D16 D(21,1,7,8) -158.7685 calculate D2E/DX2 analytically ! ! D17 D(21,1,7,9) -38.7685 calculate D2E/DX2 analytically ! ! D18 D(21,1,7,19) 81.2315 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -177.0151 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,5) -45.3299 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,22) 62.6008 calculate D2E/DX2 analytically ! ! D22 D(6,2,3,4) 43.0682 calculate D2E/DX2 analytically ! ! D23 D(6,2,3,5) 174.7533 calculate D2E/DX2 analytically ! ! D24 D(6,2,3,22) -77.3159 calculate D2E/DX2 analytically ! ! D25 D(37,2,3,4) -59.1286 calculate D2E/DX2 analytically ! ! D26 D(37,2,3,5) 72.5566 calculate D2E/DX2 analytically ! ! D27 D(37,2,3,22) -179.5127 calculate D2E/DX2 analytically ! ! D28 D(1,2,37,19) -34.87 calculate D2E/DX2 analytically ! ! D29 D(3,2,37,19) -161.9955 calculate D2E/DX2 analytically ! ! D30 D(6,2,37,19) 80.2426 calculate D2E/DX2 analytically ! ! D31 D(2,3,23,24) 83.6862 calculate D2E/DX2 analytically ! ! D32 D(4,3,23,24) -44.5079 calculate D2E/DX2 analytically ! ! D33 D(5,3,23,24) -162.4437 calculate D2E/DX2 analytically ! ! D34 D(1,7,9,10) -56.4306 calculate D2E/DX2 analytically ! ! D35 D(1,7,9,11) 63.5694 calculate D2E/DX2 analytically ! ! D36 D(1,7,9,12) -176.4306 calculate D2E/DX2 analytically ! ! D37 D(8,7,9,10) 63.5694 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,11) -176.4306 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,12) -56.4306 calculate D2E/DX2 analytically ! ! D40 D(19,7,9,10) -176.4306 calculate D2E/DX2 analytically ! ! D41 D(19,7,9,11) -56.4306 calculate D2E/DX2 analytically ! ! D42 D(19,7,9,12) 63.5694 calculate D2E/DX2 analytically ! ! D43 D(1,7,19,37) 5.0766 calculate D2E/DX2 analytically ! ! D44 D(8,7,19,37) -114.9234 calculate D2E/DX2 analytically ! ! D45 D(9,7,19,37) 125.0766 calculate D2E/DX2 analytically ! ! D46 D(7,9,12,13) 83.1528 calculate D2E/DX2 analytically ! ! D47 D(7,9,12,14) -156.8472 calculate D2E/DX2 analytically ! ! D48 D(7,9,12,18) -36.8472 calculate D2E/DX2 analytically ! ! D49 D(10,9,12,13) -36.8472 calculate D2E/DX2 analytically ! ! D50 D(10,9,12,14) 83.1528 calculate D2E/DX2 analytically ! ! D51 D(10,9,12,18) -156.8472 calculate D2E/DX2 analytically ! ! D52 D(11,9,12,13) -156.8472 calculate D2E/DX2 analytically ! ! D53 D(11,9,12,14) -36.8472 calculate D2E/DX2 analytically ! ! D54 D(11,9,12,18) 83.1528 calculate D2E/DX2 analytically ! ! D55 D(9,12,14,15) -62.7357 calculate D2E/DX2 analytically ! ! D56 D(9,12,14,16) 57.2643 calculate D2E/DX2 analytically ! ! D57 D(9,12,14,17) 177.2643 calculate D2E/DX2 analytically ! ! D58 D(13,12,14,15) 57.2643 calculate D2E/DX2 analytically ! ! D59 D(13,12,14,16) 177.2643 calculate D2E/DX2 analytically ! ! D60 D(13,12,14,17) -62.7357 calculate D2E/DX2 analytically ! ! D61 D(18,12,14,15) 177.2643 calculate D2E/DX2 analytically ! ! D62 D(18,12,14,16) -62.7357 calculate D2E/DX2 analytically ! ! D63 D(18,12,14,17) 57.2643 calculate D2E/DX2 analytically ! ! D64 D(7,19,37,2) 20.0863 calculate D2E/DX2 analytically ! ! D65 D(22,23,24,25) 95.8819 calculate D2E/DX2 analytically ! ! D66 D(22,23,24,29) -145.2807 calculate D2E/DX2 analytically ! ! D67 D(22,23,24,33) -25.4889 calculate D2E/DX2 analytically ! ! D68 D(23,24,25,26) 175.9072 calculate D2E/DX2 analytically ! ! D69 D(23,24,25,27) -63.1994 calculate D2E/DX2 analytically ! ! D70 D(23,24,25,28) 55.0105 calculate D2E/DX2 analytically ! ! D71 D(29,24,25,26) 56.8012 calculate D2E/DX2 analytically ! ! D72 D(29,24,25,27) 177.6945 calculate D2E/DX2 analytically ! ! D73 D(29,24,25,28) -64.0955 calculate D2E/DX2 analytically ! ! D74 D(33,24,25,26) -60.2308 calculate D2E/DX2 analytically ! ! D75 D(33,24,25,27) 60.6626 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,28) 178.8725 calculate D2E/DX2 analytically ! ! D77 D(23,24,29,30) 60.8681 calculate D2E/DX2 analytically ! ! D78 D(23,24,29,31) -178.2063 calculate D2E/DX2 analytically ! ! D79 D(23,24,29,32) -57.3119 calculate D2E/DX2 analytically ! ! D80 D(25,24,29,30) -178.9168 calculate D2E/DX2 analytically ! ! D81 D(25,24,29,31) -57.9911 calculate D2E/DX2 analytically ! ! D82 D(25,24,29,32) 62.9032 calculate D2E/DX2 analytically ! ! D83 D(33,24,29,30) -61.7075 calculate D2E/DX2 analytically ! ! D84 D(33,24,29,31) 59.2181 calculate D2E/DX2 analytically ! ! D85 D(33,24,29,32) -179.8875 calculate D2E/DX2 analytically ! ! D86 D(23,24,33,34) -57.5116 calculate D2E/DX2 analytically ! ! D87 D(23,24,33,35) 61.5489 calculate D2E/DX2 analytically ! ! D88 D(23,24,33,36) -177.9844 calculate D2E/DX2 analytically ! ! D89 D(25,24,33,34) 179.8793 calculate D2E/DX2 analytically ! ! D90 D(25,24,33,35) -61.0602 calculate D2E/DX2 analytically ! ! D91 D(25,24,33,36) 59.4065 calculate D2E/DX2 analytically ! ! D92 D(29,24,33,34) 62.6833 calculate D2E/DX2 analytically ! ! D93 D(29,24,33,35) -178.2561 calculate D2E/DX2 analytically ! ! D94 D(29,24,33,36) -57.7894 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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= 212 maximum allowed number of steps= 222. Search for a saddle point of order 1. 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 1.505818 3 6 0 1.268048 0.000000 2.183030 4 1 0 1.262878 -0.050208 3.271860 5 1 0 1.968385 -0.725287 1.744227 6 1 0 -0.763377 0.634460 1.952799 7 6 0 -1.386288 -0.020649 -0.572520 8 1 0 -1.824230 0.974860 -0.499934 9 6 0 -1.326452 -0.436798 -2.012394 10 1 0 -0.662754 0.234501 -2.557336 11 1 0 -0.947573 -1.456564 -2.080424 12 6 0 -2.701358 -0.373406 -2.608730 13 1 0 -2.916012 0.649205 -2.919035 14 6 0 -2.772228 -1.282612 -3.799664 15 1 0 -2.073584 -0.937917 -4.562017 16 1 0 -2.510110 -2.296875 -3.498557 17 1 0 -3.784489 -1.273734 -4.203828 18 1 0 -3.434303 -0.689264 -1.866352 19 1 0 -1.999197 -0.728761 -0.014828 20 1 0 0.512421 0.921014 -0.310082 21 1 0 0.562883 -0.849106 -0.400441 22 1 0 1.747853 1.107157 1.788685 23 8 0 2.406541 2.197305 1.125400 24 6 0 2.193636 3.490842 1.577237 25 6 0 3.324355 3.921156 2.550700 26 1 0 3.237329 4.966795 2.880627 27 1 0 3.316161 3.283187 3.443887 28 1 0 4.298694 3.795785 2.061464 29 6 0 2.204762 4.453095 0.360405 30 1 0 1.400467 4.182117 -0.335767 31 1 0 2.072550 5.507041 0.644850 32 1 0 3.156308 4.360117 -0.178104 33 6 0 0.833871 3.652053 2.306093 34 1 0 0.010769 3.357280 1.642700 35 1 0 0.795296 3.009470 3.194616 36 1 0 0.652222 4.685915 2.631886 37 35 0 -1.256869 -1.945245 2.001546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505818 0.000000 3 C 2.524592 1.437554 0.000000 4 H 3.507485 2.171701 1.090000 0.000000 5 H 2.728170 2.111261 1.099574 1.813046 0.000000 6 H 2.190596 1.088612 2.140616 2.512848 3.058585 7 C 1.500000 2.498341 3.826092 4.668856 4.137350 8 H 2.127933 2.881181 4.208423 4.980706 4.723419 9 C 2.449490 3.785246 4.952152 5.897239 5.005136 10 H 2.652207 4.123525 5.123871 6.145620 5.132984 11 H 2.710653 3.985048 5.020716 5.959101 4.864723 12 C 3.773889 4.936221 6.233504 7.099364 6.393634 13 H 4.176764 5.338906 6.630150 7.501965 6.891486 14 C 4.875222 6.121967 7.332226 8.234522 7.315651 15 H 5.098180 6.480591 7.585634 8.560937 7.493426 16 H 4.880184 6.051451 7.199343 8.069790 7.072029 17 H 5.798011 6.967411 8.242723 9.102684 8.293113 18 H 3.968978 4.862206 6.243771 6.990931 6.498201 19 H 2.127933 2.615386 4.004567 4.680159 4.340045 20 H 1.098633 2.099604 2.763123 3.786393 3.008376 21 H 1.094610 2.161398 2.809370 3.822830 2.567171 22 H 2.734992 2.088253 1.269456 1.942809 1.846202 23 O 3.447625 3.280901 2.691263 3.311582 3.019350 24 C 4.414260 4.123484 3.661923 4.034489 4.225443 25 C 5.738717 5.245815 4.442865 4.532273 4.906984 26 H 6.591461 6.086004 5.388298 5.405723 5.941499 27 H 5.799707 5.052955 4.069871 3.918812 4.557764 28 H 6.093963 5.761553 4.858763 5.047069 5.096182 29 C 4.982060 5.099313 4.901984 5.444580 5.365302 30 H 4.423138 4.779419 4.883848 5.562956 5.360179 31 H 5.919358 5.946783 5.774143 6.199982 6.329407 32 H 5.385594 5.639902 5.305761 5.910863 5.564876 33 C 4.398965 3.830571 3.679830 3.850129 4.556745 34 H 3.737634 3.360087 3.625470 3.979060 4.528788 35 H 4.460379 3.541390 3.209940 3.096164 4.174707 36 H 5.413872 4.863252 4.747474 4.818021 5.639267 37 Br 3.061026 2.368426 3.192510 3.399116 3.457857 6 7 8 9 10 6 H 0.000000 7 C 2.682242 0.000000 8 H 2.693915 1.090000 0.000000 9 C 4.145770 1.500000 2.127933 0.000000 10 H 4.528953 2.127933 2.475897 1.090000 0.000000 11 H 4.546779 2.127933 3.029571 1.090000 1.779963 12 C 5.057580 2.449490 2.652207 1.500000 2.127933 13 H 5.326239 2.880086 2.673965 2.127933 2.319478 14 C 6.387603 3.732002 4.108905 2.449490 2.880086 15 H 6.828751 4.150885 4.496823 2.703683 2.717306 16 H 6.431259 3.873742 4.490705 2.658874 3.272077 17 H 7.118453 4.528575 4.755799 3.397762 3.838091 18 H 4.844791 2.513048 2.688632 2.127933 3.002047 19 H 2.693915 1.090000 1.779963 2.127933 3.029571 20 H 2.613505 2.135579 2.344969 2.850084 2.627258 21 H 3.081830 2.124905 3.005837 2.517535 2.707136 22 H 2.560597 4.082900 4.244414 5.126730 5.045835 23 O 3.629802 4.710393 4.694199 5.542517 5.180320 24 C 4.128425 5.455995 5.175717 6.379877 5.988106 25 C 5.279149 6.890754 6.670453 7.838597 7.455233 26 H 5.969559 7.627362 7.278950 8.600499 8.196139 27 H 5.087409 7.011411 6.877914 8.072370 7.819266 28 H 5.969117 7.336352 7.211697 8.133471 7.657155 29 C 5.091909 5.812088 5.391759 6.481566 5.876427 30 H 4.744009 5.048296 4.551056 5.619746 4.977542 31 H 5.787509 6.633318 6.085728 7.344616 6.748004 32 H 5.812503 6.323120 6.030696 6.816902 6.104644 33 C 3.432475 5.167616 4.701770 6.327324 6.129640 34 H 2.847668 4.274268 3.692428 5.435339 5.276901 35 H 3.100362 5.303984 4.965002 6.594812 6.550673 36 H 4.345039 6.047767 5.450966 7.192126 6.962203 37 Br 2.626936 3.216618 3.886684 4.288586 5.087993 11 12 13 14 15 11 H 0.000000 12 C 2.127933 0.000000 13 H 3.002047 1.090000 0.000000 14 C 2.513048 1.500000 2.127933 0.000000 15 H 2.774022 2.127933 2.434755 1.090000 0.000000 16 H 2.271288 2.127933 3.029850 1.090000 1.779963 17 H 3.548291 2.127933 2.470352 1.090000 1.779963 18 H 2.611207 1.090000 1.779963 2.127933 3.029850 19 H 2.429465 2.710653 3.342718 3.902475 4.552604 20 H 3.304326 4.157846 4.316789 5.274663 5.312438 21 H 2.339407 3.969647 4.548732 4.781800 4.927226 22 H 5.367308 6.428437 6.642588 7.574415 7.688766 23 O 5.905772 6.829562 6.861752 7.948945 7.889731 24 C 6.908148 7.511039 7.375626 8.738234 8.689851 25 C 8.283511 9.020654 8.919969 10.226175 10.165583 26 H 9.131537 9.691171 9.494275 10.945143 10.884134 27 H 8.435797 9.285224 9.287874 10.506380 10.533830 28 H 8.500925 9.391145 9.314414 10.494802 10.338489 29 C 7.128739 7.495391 7.172630 8.658807 8.461530 30 H 6.352310 6.537899 6.147091 7.698911 7.492995 31 H 8.064742 8.243521 7.822122 9.451189 9.264954 32 H 7.368476 7.913687 7.626050 8.950063 8.639423 33 C 6.965130 7.270327 7.097935 8.639163 8.757400 34 H 6.160614 6.272823 6.058807 7.674177 7.828905 35 H 7.128050 7.572930 7.531360 8.948137 9.163934 36 H 7.905394 8.019183 7.735634 9.418864 9.529415 37 Br 4.122736 5.080538 5.804829 6.032365 6.690447 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 H 2.470352 2.434755 0.000000 19 H 3.854398 4.586065 2.342911 0.000000 20 H 5.445813 6.200130 4.537797 3.019463 0.000000 21 H 4.597570 5.791866 4.260509 2.593730 1.773143 22 H 7.594249 8.496215 6.590991 4.545727 2.442491 23 O 8.108767 8.875677 7.169262 5.410408 2.697632 24 C 9.021451 9.584356 7.810588 6.157887 3.604507 25 C 10.454588 11.097126 9.297622 7.519565 5.009182 26 H 11.246686 11.766037 9.951657 8.261006 5.828730 27 H 10.643311 11.387375 9.462968 7.504096 5.247200 28 H 10.695521 11.414541 9.764355 8.027822 5.312664 29 C 9.093058 9.460440 7.949927 6.683240 3.973558 30 H 8.202024 8.462386 7.031930 5.981424 3.379952 31 H 9.953377 10.187909 8.661741 7.476598 4.937362 32 H 9.351430 9.804152 8.472460 7.245865 4.339929 33 C 8.959125 9.379323 7.380625 5.710033 3.795560 34 H 8.047163 8.368522 6.368397 4.845936 3.162342 35 H 9.158689 9.698311 7.561979 5.664282 4.089569 36 H 9.815398 10.095980 8.113345 6.584362 4.780084 37 Br 5.652025 6.733978 4.612953 2.469139 4.085273 21 22 23 24 25 21 H 0.000000 22 H 3.165974 0.000000 23 O 3.874001 1.436050 0.000000 24 C 5.040408 2.434212 1.386623 0.000000 25 C 6.252228 3.314305 2.417752 1.552845 0.000000 26 H 7.193245 4.278747 3.382470 2.228578 1.099902 27 H 6.279749 3.151887 2.716971 2.188051 1.097658 28 H 6.449207 3.716170 2.647942 2.181453 1.097455 29 C 5.602498 3.666612 2.390506 1.551364 2.516712 30 H 5.100875 3.753578 2.662080 2.183245 3.478669 31 H 6.616066 4.557715 3.361076 2.224650 2.777465 32 H 5.823340 4.053856 2.634203 2.182566 2.768988 33 C 5.259201 2.753101 2.446144 1.551187 2.516894 34 H 4.708815 2.846370 2.711617 2.187929 3.481705 35 H 5.278926 2.550059 2.745429 2.191573 2.764405 36 H 6.311849 3.836522 3.397104 2.217305 2.780601 37 Br 3.206643 4.288453 5.599012 6.452679 7.463501 26 27 28 29 30 26 H 0.000000 27 H 1.777079 0.000000 28 H 1.780109 1.771785 0.000000 29 C 2.771570 3.480194 2.776726 0.000000 30 H 3.786155 4.331713 3.780964 1.097713 0.000000 31 H 2.578232 3.785063 3.144982 1.099633 1.780092 32 H 3.119368 3.782082 2.576660 1.097304 1.771869 33 C 2.799151 2.755431 3.476421 2.511316 2.753438 34 H 3.812308 3.765020 4.330583 2.767434 2.554593 35 H 3.145351 2.547904 3.765120 3.478993 3.768943 36 H 2.612192 3.118262 3.796640 2.761197 3.101717 37 Br 8.291375 7.094326 7.989199 7.457545 7.075947 31 32 33 34 35 31 H 0.000000 32 H 1.779668 0.000000 33 C 2.781193 3.473658 0.000000 34 H 3.141356 3.770334 1.097487 0.000000 35 H 3.790850 4.332881 1.097212 1.773386 0.000000 36 H 2.576799 3.777914 1.099094 1.776294 1.774148 37 Br 8.274190 7.999037 5.982783 5.463740 5.493997 36 37 36 H 0.000000 37 Br 6.929231 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.533403 0.341023 -0.532316 2 6 0 0.037586 -0.956845 -0.025364 3 6 0 1.068929 -1.591436 -0.800081 4 1 0 1.443745 -2.555074 -0.455094 5 1 0 0.826202 -1.607965 -1.872402 6 1 0 0.181777 -0.990746 1.053124 7 6 0 -1.611624 0.879689 0.360589 8 1 0 -1.159664 1.337920 1.240279 9 6 0 -2.410309 1.907961 -0.384233 10 1 0 -1.744948 2.690336 -0.749313 11 1 0 -2.913478 1.435912 -1.228088 12 6 0 -3.432195 2.509179 0.534618 13 1 0 -2.970195 3.302161 1.122696 14 6 0 -4.559027 3.078902 -0.275112 15 1 0 -4.181771 3.882169 -0.907996 16 1 0 -4.989720 2.296163 -0.899551 17 1 0 -5.324422 3.472375 0.393804 18 1 0 -3.817933 1.739082 1.202643 19 1 0 -2.266714 0.065677 0.670979 20 1 0 0.302178 1.053271 -0.571039 21 1 0 -0.931606 0.234359 -1.546332 22 1 0 1.982017 -0.711160 -0.746215 23 8 0 2.890570 0.385138 -0.933040 24 6 0 3.830943 0.658107 0.048749 25 6 0 5.189833 -0.008796 -0.297641 26 1 0 5.988564 0.238886 0.416828 27 1 0 5.080085 -1.100789 -0.316620 28 1 0 5.512327 0.310393 -1.296903 29 6 0 4.045156 2.192852 0.122239 30 1 0 3.101547 2.688195 0.385324 31 1 0 4.804815 2.485749 0.861376 32 1 0 4.357560 2.571799 -0.859025 33 6 0 3.388793 0.165977 1.451779 34 1 0 2.429588 0.621795 1.728605 35 1 0 3.255513 -0.923109 1.452895 36 1 0 4.119974 0.415067 2.233659 37 35 0 -1.894231 -2.316950 0.140895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5348524 0.2348262 0.1733969 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1124.5093037429 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 20972208. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 424. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2345 1256. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 424. Iteration 1 A^-1*A deviation from orthogonality is 3.88D-15 for 2141 650. EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.01082 SCF Done: E(RB3LYP) = -3080.62956096 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 258 NBasis= 258 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 258 NOA= 67 NOB= 67 NVA= 191 NVB= 191 **** Warning!!: The largest alpha MO coefficient is 0.19712046D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 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= 12.4700, EpsInf= 1.9260) 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=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 12.4700, EpsInf= 1.9260) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=574899168. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 1.31D-01 2.00D-01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 6.79D-03 1.65D-02. 108 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.39D-04 1.81D-03. 108 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 3.85D-07 9.06D-05. 108 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 3.64D-10 2.04D-06. 51 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.14D-13 4.93D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 591 with 114 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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virt. eigenvalues -- 0.89035 0.89493 0.90113 0.90588 0.91571 Alpha virt. eigenvalues -- 0.92299 0.92950 0.93311 0.93857 0.94259 Alpha virt. eigenvalues -- 0.95207 0.95871 0.96434 0.96867 0.97165 Alpha virt. eigenvalues -- 0.97603 0.98686 0.98880 0.99288 1.00693 Alpha virt. eigenvalues -- 1.01714 1.03251 1.03678 1.04309 1.06950 Alpha virt. eigenvalues -- 1.07689 1.08345 1.20677 1.20819 1.27672 Alpha virt. eigenvalues -- 1.30153 1.34991 1.39575 1.42944 1.44272 Alpha virt. eigenvalues -- 1.45432 1.47178 1.48473 1.48715 1.48878 Alpha virt. eigenvalues -- 1.51475 1.56041 1.62126 1.62757 1.68974 Alpha virt. eigenvalues -- 1.69005 1.76491 1.76817 1.78210 1.80142 Alpha virt. eigenvalues -- 1.80722 1.82710 1.86451 1.88339 1.89032 Alpha virt. eigenvalues -- 1.89895 1.92224 1.95418 1.96068 1.98035 Alpha virt. eigenvalues -- 1.99387 1.99555 2.00205 2.01274 2.02423 Alpha virt. eigenvalues -- 2.05419 2.07662 2.10849 2.11593 2.14064 Alpha virt. eigenvalues -- 2.15175 2.16121 2.19765 2.22633 2.26410 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0.000000 -0.000000 0.000000 0.000000 20 H 0.000130 -0.000003 -0.000005 -0.000002 -0.000532 0.001287 21 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 22 H 0.000201 -0.000027 0.001267 -0.000249 0.003469 -0.000062 23 O -0.069990 0.004126 0.002576 0.004137 -0.069615 0.003657 24 C 0.334356 -0.015450 -0.023842 -0.023323 0.352322 -0.023742 25 C 5.338593 0.309509 0.352227 0.349427 -0.083463 0.007618 26 H 0.309509 0.657633 -0.030888 -0.030744 0.001736 -0.000277 27 H 0.352227 -0.030888 0.614799 -0.032549 0.007068 -0.000237 28 H 0.349427 -0.030744 -0.032549 0.615809 -0.008412 -0.000140 29 C -0.083463 0.001736 0.007068 -0.008412 5.309091 0.350770 30 H 0.007618 -0.000277 -0.000237 -0.000140 0.350770 0.614672 31 H 0.002520 -0.000791 -0.000227 0.000453 0.314183 -0.030731 32 H -0.008852 0.000552 -0.000106 0.005383 0.351479 -0.033024 33 C -0.085339 0.001889 -0.007850 0.007599 -0.078164 -0.009018 34 H 0.007457 -0.000262 -0.000130 -0.000229 -0.009316 0.005368 35 H -0.008654 0.000568 0.005006 -0.000068 0.006703 -0.000120 36 H 0.001905 -0.000217 0.000088 -0.000248 -0.003037 0.000498 37 Br 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 C -0.000002 0.000003 0.000048 -0.000489 0.000038 -0.000004 2 C 0.000003 0.000002 0.000075 0.000245 -0.000512 0.000004 3 C 0.000013 0.000015 0.002549 -0.000251 -0.000050 0.000002 4 H 0.000000 -0.000000 -0.000121 0.000021 0.000486 -0.000003 5 H -0.000000 -0.000000 0.000017 0.000008 -0.000001 -0.000001 6 H -0.000000 -0.000000 0.000643 0.001350 0.000593 -0.000015 7 C 0.000000 0.000000 -0.000022 -0.000000 -0.000003 -0.000000 8 H 0.000000 -0.000000 -0.000004 0.000245 -0.000001 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000001 -0.000000 -0.000000 10 H -0.000000 -0.000000 0.000000 -0.000001 0.000000 0.000000 11 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 13 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 14 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 0.000000 -0.000003 0.000000 -0.000000 20 H 0.000014 -0.000030 -0.000595 0.001504 -0.000085 0.000010 21 H 0.000000 0.000000 0.000001 0.000008 -0.000000 0.000000 22 H -0.000128 -0.000116 -0.008570 -0.000280 0.002410 0.000272 23 O 0.004186 0.003693 -0.062502 0.002454 -0.000694 0.003669 24 C -0.019343 -0.023786 0.345840 -0.024158 -0.024300 -0.016838 25 C 0.002520 -0.008852 -0.085339 0.007457 -0.008654 0.001905 26 H -0.000791 0.000552 0.001889 -0.000262 0.000568 -0.000217 27 H -0.000227 -0.000106 -0.007850 -0.000130 0.005006 0.000088 28 H 0.000453 0.005383 0.007599 -0.000229 -0.000068 -0.000248 29 C 0.314183 0.351479 -0.078164 -0.009316 0.006703 -0.003037 30 H -0.030731 -0.033024 -0.009018 0.005368 -0.000120 0.000498 31 H 0.655998 -0.031433 0.000461 0.000628 -0.000154 0.001525 32 H -0.031433 0.615775 0.007650 -0.000107 -0.000220 -0.000234 33 C 0.000461 0.007650 5.306791 0.354184 0.361373 0.326413 34 H 0.000628 -0.000107 0.354184 0.609101 -0.034427 -0.031097 35 H -0.000154 -0.000220 0.361373 -0.034427 0.604749 -0.034017 36 H 0.001525 -0.000234 0.326413 -0.031097 -0.034017 0.643372 37 Br 0.000000 0.000000 0.000001 -0.000004 -0.000007 -0.000000 37 1 C -0.036880 2 C 0.125536 3 C -0.034142 4 H -0.000901 5 H -0.002318 6 H -0.032551 7 C -0.035049 8 H 0.001302 9 C 0.000035 10 H -0.000052 11 H 0.001114 12 C 0.000034 13 H 0.000001 14 C 0.000000 15 H -0.000000 16 H -0.000002 17 H -0.000000 18 H -0.000109 19 H 0.026737 20 H 0.003224 21 H -0.000849 22 H 0.001342 23 O -0.000044 24 C 0.000001 25 C 0.000000 26 H 0.000000 27 H -0.000000 28 H 0.000000 29 C -0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 C 0.000001 34 H -0.000004 35 H -0.000007 36 H -0.000000 37 Br 35.521844 Mulliken charges: 1 1 C -0.269662 2 C -0.013693 3 C -0.525550 4 H 0.129331 5 H 0.129387 6 H 0.170330 7 C -0.268756 8 H 0.122387 9 C -0.252061 10 H 0.128495 11 H 0.128392 12 C -0.247411 13 H 0.130745 14 C -0.445346 15 H 0.140200 16 H 0.142812 17 H 0.133760 18 H 0.131296 19 H 0.158702 20 H 0.163504 21 H 0.141126 22 H 0.300380 23 O -0.749677 24 C 0.407862 25 C -0.447122 26 H 0.102633 27 H 0.112944 28 H 0.113097 29 C -0.443869 30 H 0.113678 31 H 0.102825 32 H 0.113356 33 C -0.463351 34 H 0.118182 35 H 0.121387 36 H 0.107952 37 Br -0.538265 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034968 2 C 0.156637 3 C 0.033548 7 C 0.012333 9 C 0.004825 12 C 0.014630 14 C -0.028573 23 O -0.749677 24 C 0.407862 25 C -0.118448 29 C -0.114010 33 C -0.115830 37 Br -0.538265 APT charges: 1 1 C -0.597653 2 C -0.431254 3 C -0.951287 4 H 0.527723 5 H 0.368834 6 H 0.376533 7 C -0.607655 8 H 0.301609 9 C -0.621317 10 H 0.303070 11 H 0.378742 12 C -0.674343 13 H 0.409514 14 C -1.558477 15 H 0.387577 16 H 0.252283 17 H 0.770151 18 H 0.291286 19 H 0.350542 20 H 0.265066 21 H 0.397806 22 H 0.306741 23 O -0.766383 24 C 0.020091 25 C -1.380795 26 H 0.648099 27 H 0.228249 28 H 0.498472 29 C -1.141240 30 H 0.000903 31 H 0.645131 32 H 0.506765 33 C -0.876398 34 H 0.002961 35 H 0.238133 36 H 0.653914 37 Br -0.523392 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.065219 2 C -0.054722 3 C 0.252011 7 C 0.044496 9 C 0.060494 12 C 0.026457 14 C -0.148466 23 O -0.766383 24 C 0.020091 25 C -0.005975 29 C 0.011560 33 C 0.018609 37 Br -0.523392 Electronic spatial extent (au): = 6260.7534 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8294 Y= 4.4337 Z= 2.3052 Tot= 6.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -143.7232 YY= -119.2349 ZZ= -105.4874 XY= -15.3046 XZ= 7.8709 YZ= 1.4913 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9080 YY= 3.5803 ZZ= 17.3278 XY= -15.3046 XZ= 7.8709 YZ= 1.4913 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -146.8148 YYY= -35.4592 ZZZ= 1.1517 XYY= 5.6059 XXY= -25.4813 XXZ= 21.9415 XZZ= -30.5907 YZZ= -22.4255 YYZ= 0.9651 XYZ= -1.2880 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6354.0970 YYYY= -2187.1295 ZZZZ= -412.7382 XXXY= 95.2180 XXXZ= 38.0675 YYYX= 41.9136 YYYZ= -8.0525 ZZZX= -13.3699 ZZZY= -9.0886 XXYY= -1428.3725 XXZZ= -1062.4956 YYZZ= -419.8406 XXYZ= 13.0651 YYXZ= -10.1543 ZZXY= 38.9179 N-N= 1.124509303743D+03 E-N=-9.583295120986D+03 KE= 3.060339359647D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 295.468 55.115 219.560 -19.215 -7.494 189.003 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000525934 0.000401615 0.013213775 2 6 0.005968828 -0.000575266 0.007351256 3 6 0.004385057 0.000243607 -0.010845852 4 1 -0.002136453 0.000924160 0.001099015 5 1 0.000206219 0.000564181 0.003936435 6 1 -0.000802129 -0.000032535 -0.000892352 7 6 0.004565489 0.002744675 -0.003381170 8 1 -0.005790333 0.004451517 0.002400604 9 6 -0.005969481 0.007898820 0.004157440 10 1 0.007052366 -0.001166047 -0.005103444 11 1 0.005385536 -0.003891908 -0.000766568 12 6 -0.000973537 -0.002282603 -0.007828662 13 1 -0.005773483 0.005235388 0.002485716 14 6 -0.010410945 -0.000254577 -0.008030995 15 1 0.001903879 -0.002626615 -0.005913461 16 1 -0.000059713 -0.005175075 -0.003140697 17 1 -0.002521998 -0.004083532 -0.007271033 18 1 -0.005393249 0.001561618 0.003103385 19 1 -0.003296145 0.002432391 -0.000819097 20 1 0.004569231 -0.000773597 0.002629775 21 1 0.004855462 -0.000719520 0.003861919 22 1 0.001413527 0.000411141 0.003210297 23 8 -0.000562316 -0.000253993 -0.000614703 24 6 -0.000109974 -0.000402253 -0.000524989 25 6 -0.000055393 -0.000103426 0.000083660 26 1 -0.000019293 -0.000095851 0.000068920 27 1 0.000008410 -0.000303154 -0.000050620 28 1 0.000006722 0.000089742 -0.000020848 29 6 0.000010583 0.000041358 0.000020257 30 1 0.000151299 0.000054558 0.000207252 31 1 0.000007547 0.000109810 -0.000018638 32 1 -0.000048792 0.000037685 -0.000034574 33 6 0.000082482 -0.000131104 0.000203829 34 1 -0.000143251 -0.000001474 -0.000019305 35 1 -0.000051698 -0.000204061 0.000009473 36 1 -0.000015999 -0.000024308 0.000034734 37 35 0.003035609 -0.004101364 0.007199268 ------------------------------------------------------------------- Cartesian Forces: Max 0.013213775 RMS 0.003608383 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031546080 RMS 0.005151473 Search for a saddle point. Step number 1 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03655 -0.00565 0.00025 0.00107 0.00165 Eigenvalues --- 0.00321 0.00340 0.00341 0.00405 0.00422 Eigenvalues --- 0.00554 0.00810 0.01399 0.01848 0.02188 Eigenvalues --- 0.02478 0.03121 0.03333 0.03737 0.03981 Eigenvalues --- 0.04068 0.04215 0.04264 0.04348 0.04369 Eigenvalues --- 0.04409 0.04538 0.04543 0.04601 0.04638 Eigenvalues --- 0.04658 0.04714 0.04738 0.04882 0.04909 Eigenvalues --- 0.04943 0.05465 0.05682 0.05896 0.06274 Eigenvalues --- 0.06824 0.07110 0.07212 0.07429 0.08005 Eigenvalues --- 0.08546 0.08978 0.09705 0.10254 0.10729 Eigenvalues --- 0.11422 0.11606 0.11646 0.11955 0.11980 Eigenvalues --- 0.12409 0.12849 0.13135 0.13350 0.13819 Eigenvalues --- 0.14030 0.14246 0.14296 0.14675 0.15163 Eigenvalues --- 0.17057 0.17533 0.17996 0.18730 0.19512 Eigenvalues --- 0.22446 0.24170 0.24347 0.24993 0.25858 Eigenvalues --- 0.27560 0.31717 0.32699 0.32732 0.32824 Eigenvalues --- 0.32969 0.33036 0.33109 0.33247 0.33329 Eigenvalues --- 0.33372 0.33744 0.33884 0.33978 0.34039 Eigenvalues --- 0.34125 0.34228 0.34253 0.34357 0.34685 Eigenvalues --- 0.34809 0.34821 0.35188 0.35241 0.35406 Eigenvalues --- 0.35502 0.36428 0.39024 0.39724 0.40052 Eigenvectors required to have negative eigenvalues: R24 R7 R10 A70 A44 1 -0.70022 0.44361 0.38920 0.13971 -0.12748 R5 D20 D22 A18 D33 1 -0.11669 0.11079 -0.08795 -0.07966 0.07955 RFO step: Lambda0=3.019752434D-06 Lambda=-1.85780614D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.28975509 RMS(Int)= 0.01493926 Iteration 2 RMS(Cart)= 0.06290178 RMS(Int)= 0.00061768 Iteration 3 RMS(Cart)= 0.00122247 RMS(Int)= 0.00027739 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00027738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84558 0.00100 0.00000 -0.00003 -0.00009 2.84549 R2 2.83459 0.02450 0.00000 0.03815 0.03854 2.87313 R3 2.07612 0.00074 0.00000 0.00188 0.00188 2.07800 R4 2.06851 0.00164 0.00000 0.00439 0.00439 2.07290 R5 2.71658 0.00129 0.00000 -0.00581 -0.00581 2.71077 R6 2.05718 0.00018 0.00000 -0.00048 -0.00048 2.05670 R7 4.47568 -0.00044 0.00000 0.02682 0.02655 4.50223 R8 2.05980 0.00107 0.00000 0.00313 0.00313 2.06293 R9 2.07789 -0.00182 0.00000 -0.00551 -0.00551 2.07238 R10 2.39892 -0.00131 0.00000 0.04272 0.04272 2.44164 R11 2.05980 0.00656 0.00000 0.01402 0.01402 2.07382 R12 2.83459 0.02788 0.00000 0.04150 0.04150 2.87609 R13 2.05980 0.00560 0.00000 0.01082 0.01113 2.07093 R14 2.05980 0.00613 0.00000 0.01281 0.01281 2.07261 R15 2.05980 0.00556 0.00000 0.01271 0.01271 2.07252 R16 2.83459 0.03155 0.00000 0.04695 0.04695 2.88153 R17 2.05980 0.00535 0.00000 0.01148 0.01148 2.07128 R18 2.83459 0.02723 0.00000 0.04038 0.04038 2.87497 R19 2.05980 0.00528 0.00000 0.01157 0.01157 2.07138 R20 2.05980 0.00454 0.00000 0.00979 0.00979 2.06959 R21 2.05980 0.00392 0.00000 0.00897 0.00897 2.06878 R22 2.05980 0.00500 0.00000 0.00850 0.00850 2.06830 R23 4.66600 0.01082 0.00000 0.21052 0.21044 4.87644 R24 2.71374 -0.00101 0.00000 -0.06237 -0.06237 2.65137 R25 2.62034 -0.00091 0.00000 0.00433 0.00433 2.62466 R26 2.93445 -0.00009 0.00000 -0.00643 -0.00643 2.92802 R27 2.93165 -0.00002 0.00000 -0.00156 -0.00156 2.93009 R28 2.93132 0.00018 0.00000 -0.00084 -0.00084 2.93048 R29 2.07851 -0.00008 0.00000 -0.00058 -0.00058 2.07794 R30 2.07427 0.00015 0.00000 0.00061 0.00061 2.07489 R31 2.07389 0.00000 0.00000 -0.00026 -0.00026 2.07363 R32 2.07438 -0.00026 0.00000 0.00928 0.00928 2.08366 R33 2.07800 0.00009 0.00000 -0.00024 -0.00024 2.07776 R34 2.07360 -0.00002 0.00000 0.00057 0.00057 2.07417 R35 2.07395 0.00012 0.00000 -0.00045 -0.00045 2.07350 R36 2.07343 0.00013 0.00000 0.00027 0.00027 2.07370 R37 2.07699 -0.00001 0.00000 -0.00111 -0.00111 2.07588 A1 1.96241 0.00750 0.00000 0.03185 0.03155 1.99396 A2 1.85693 -0.00440 0.00000 -0.04796 -0.04833 1.80860 A3 1.94532 -0.00597 0.00000 -0.01571 -0.01654 1.92878 A4 1.91227 0.00089 0.00000 0.01752 0.01795 1.93021 A5 1.90175 0.00150 0.00000 0.02318 0.02338 1.92512 A6 1.88305 0.00017 0.00000 -0.01156 -0.01268 1.87037 A7 2.06132 0.00144 0.00000 0.00002 0.00030 2.06161 A8 1.99390 -0.00108 0.00000 -0.00521 -0.00572 1.98819 A9 1.78166 -0.00235 0.00000 -0.00456 -0.00471 1.77695 A10 2.00990 -0.00005 0.00000 -0.00866 -0.00864 2.00126 A11 1.94927 0.00123 0.00000 0.03005 0.02977 1.97904 A12 1.59141 0.00038 0.00000 -0.00801 -0.00779 1.58362 A13 2.05601 -0.00400 0.00000 -0.02695 -0.02661 2.02940 A14 1.95392 0.00336 0.00000 0.03728 0.03764 1.99156 A15 1.75896 0.00390 0.00000 -0.02218 -0.02221 1.73675 A16 1.95118 -0.00043 0.00000 0.00027 -0.00011 1.95107 A17 1.93080 -0.00150 0.00000 0.00301 0.00210 1.93290 A18 1.78297 -0.00063 0.00000 0.01071 0.01069 1.79366 A19 1.91063 -0.00121 0.00000 -0.00660 -0.00713 1.90350 A20 1.91063 0.01396 0.00000 0.04094 0.04087 1.95151 A21 1.91063 -0.00914 0.00000 -0.02253 -0.02272 1.88791 A22 1.91063 -0.00473 0.00000 -0.01167 -0.01143 1.89921 A23 1.91063 0.00119 0.00000 -0.01948 -0.01977 1.89087 A24 1.91063 -0.00006 0.00000 0.01935 0.01915 1.92978 A25 1.91063 -0.00435 0.00000 -0.00636 -0.00641 1.90422 A26 1.91063 -0.00510 0.00000 0.00100 0.00062 1.91125 A27 1.91063 0.01755 0.00000 0.03896 0.03870 1.94933 A28 1.91063 0.00015 0.00000 -0.02817 -0.02825 1.88238 A29 1.91063 -0.00459 0.00000 -0.00721 -0.00727 1.90337 A30 1.91063 -0.00367 0.00000 0.00177 0.00141 1.91204 A31 1.91063 -0.00422 0.00000 -0.00612 -0.00626 1.90438 A32 1.91063 0.01687 0.00000 0.04090 0.04063 1.95127 A33 1.91063 -0.00411 0.00000 -0.00300 -0.00339 1.90724 A34 1.91063 -0.00471 0.00000 -0.00560 -0.00569 1.90495 A35 1.91063 -0.00002 0.00000 -0.02821 -0.02831 1.88232 A36 1.91063 -0.00381 0.00000 0.00203 0.00176 1.91239 A37 1.91063 0.00464 0.00000 0.01837 0.01818 1.92881 A38 1.91063 0.00401 0.00000 0.01704 0.01685 1.92748 A39 1.91063 0.00852 0.00000 0.02437 0.02412 1.93475 A40 1.91063 -0.00492 0.00000 -0.02080 -0.02092 1.88971 A41 1.91063 -0.00627 0.00000 -0.02111 -0.02134 1.88930 A42 1.91063 -0.00597 0.00000 -0.01787 -0.01811 1.89252 A43 2.17589 0.00152 0.00000 -0.02858 -0.02775 2.14814 A44 2.07972 -0.00391 0.00000 -0.02525 -0.02525 2.05447 A45 1.92942 -0.00041 0.00000 -0.01211 -0.01209 1.91733 A46 1.89857 0.00057 0.00000 -0.00404 -0.00402 1.89454 A47 1.96563 -0.00032 0.00000 0.00746 0.00746 1.97309 A48 1.89084 0.00003 0.00000 0.00956 0.00955 1.90038 A49 1.89120 0.00010 0.00000 0.00034 0.00033 1.89152 A50 1.88638 0.00004 0.00000 -0.00072 -0.00074 1.88565 A51 1.97564 0.00012 0.00000 0.00217 0.00216 1.97780 A52 1.92156 -0.00028 0.00000 -0.00142 -0.00142 1.92014 A53 1.91278 0.00005 0.00000 0.00003 0.00003 1.91280 A54 1.88374 0.00011 0.00000 0.00188 0.00188 1.88562 A55 1.88869 -0.00003 0.00000 -0.00047 -0.00047 1.88822 A56 1.87862 0.00004 0.00000 -0.00238 -0.00238 1.87623 A57 1.91673 -0.00009 0.00000 0.00425 0.00424 1.92097 A58 1.97223 0.00006 0.00000 0.00179 0.00177 1.97400 A59 1.91622 0.00007 0.00000 -0.00830 -0.00830 1.90792 A60 1.88868 0.00000 0.00000 0.00245 0.00244 1.89112 A61 1.87886 0.00001 0.00000 -0.00035 -0.00035 1.87852 A62 1.88854 -0.00006 0.00000 0.00015 0.00014 1.88868 A63 1.92357 0.00009 0.00000 0.00702 0.00700 1.93058 A64 1.92885 -0.00005 0.00000 0.00417 0.00415 1.93300 A65 1.96266 0.00005 0.00000 -0.00896 -0.00895 1.95372 A66 1.88161 -0.00007 0.00000 0.00059 0.00055 1.88216 A67 1.88375 -0.00006 0.00000 -0.00245 -0.00243 1.88132 A68 1.88078 0.00003 0.00000 -0.00032 -0.00032 1.88046 A69 1.14172 0.00447 0.00000 -0.01064 -0.01109 1.13063 A70 3.08165 -0.00048 0.00000 -0.07692 -0.07672 3.00493 A71 3.34960 -0.00114 0.00000 -0.02816 -0.02796 3.32164 D1 3.12670 0.00044 0.00000 0.09353 0.09385 -3.06263 D2 -0.70833 0.00081 0.00000 0.07114 0.07150 -0.63683 D3 0.98226 -0.00018 0.00000 0.05850 0.05898 1.04124 D4 -1.06308 0.00303 0.00000 0.10241 0.10189 -0.96119 D5 1.38508 0.00340 0.00000 0.08002 0.07954 1.46462 D6 3.07566 0.00240 0.00000 0.06739 0.06702 -3.14050 D7 0.98540 -0.00257 0.00000 0.05161 0.05204 1.03743 D8 -2.84963 -0.00220 0.00000 0.02922 0.02969 -2.81994 D9 -1.15904 -0.00319 0.00000 0.01658 0.01717 -1.14187 D10 1.34651 -0.00209 0.00000 -0.07655 -0.07679 1.26971 D11 -2.84228 -0.00007 0.00000 -0.06981 -0.07000 -2.91228 D12 -0.74789 0.00280 0.00000 -0.03484 -0.03543 -0.78332 D13 -0.71452 -0.00186 0.00000 -0.04804 -0.04798 -0.76250 D14 1.37988 0.00015 0.00000 -0.04130 -0.04119 1.33869 D15 -2.80891 0.00303 0.00000 -0.00633 -0.00662 -2.81553 D16 -2.77103 -0.00346 0.00000 -0.05769 -0.05739 -2.82842 D17 -0.67664 -0.00145 0.00000 -0.05095 -0.05059 -0.72723 D18 1.41776 0.00143 0.00000 -0.01598 -0.01603 1.40173 D19 -3.08950 0.00026 0.00000 -0.04594 -0.04576 -3.13526 D20 -0.79116 -0.00084 0.00000 -0.03302 -0.03311 -0.82426 D21 1.09259 0.00144 0.00000 -0.01938 -0.01984 1.07275 D22 0.75168 0.00028 0.00000 -0.02471 -0.02440 0.72728 D23 3.05002 -0.00083 0.00000 -0.01180 -0.01175 3.03827 D24 -1.34942 0.00146 0.00000 0.00184 0.00152 -1.34790 D25 -1.03199 -0.00085 0.00000 -0.02760 -0.02719 -1.05918 D26 1.26635 -0.00196 0.00000 -0.01468 -0.01454 1.25182 D27 -3.13309 0.00033 0.00000 -0.00104 -0.00126 -3.13435 D28 -0.60860 0.00086 0.00000 -0.01202 -0.01098 -0.61958 D29 -2.82735 -0.00004 0.00000 -0.02614 -0.02556 -2.85292 D30 1.40050 -0.00044 0.00000 -0.01991 -0.01929 1.38121 D31 1.46060 -0.00200 0.00000 -0.19525 -0.19554 1.26506 D32 -0.77681 0.00133 0.00000 -0.13069 -0.12977 -0.90658 D33 -2.83518 0.00228 0.00000 -0.16235 -0.16298 -2.99816 D34 -0.98490 0.00055 0.00000 0.04012 0.04064 -0.94426 D35 1.10950 -0.00505 0.00000 0.00233 0.00281 1.11230 D36 -3.07929 -0.00192 0.00000 0.02898 0.02955 -3.04975 D37 1.10950 0.00472 0.00000 0.04996 0.04994 1.15943 D38 -3.07929 -0.00088 0.00000 0.01217 0.01211 -3.06719 D39 -0.98490 0.00225 0.00000 0.03882 0.03885 -0.94605 D40 -3.07929 0.00324 0.00000 0.03080 0.03030 -3.04900 D41 -0.98490 -0.00236 0.00000 -0.00699 -0.00754 -0.99243 D42 1.10950 0.00077 0.00000 0.01966 0.01921 1.12870 D43 0.08860 -0.00486 0.00000 0.00310 0.00303 0.09163 D44 -2.00579 0.00150 0.00000 0.03692 0.03630 -1.96949 D45 2.18300 0.00660 0.00000 0.05130 0.05089 2.23388 D46 1.45129 -0.00327 0.00000 -0.06767 -0.06771 1.38357 D47 -2.73750 -0.00129 0.00000 -0.05322 -0.05330 -2.79080 D48 -0.64311 0.00186 0.00000 -0.02753 -0.02759 -0.67069 D49 -0.64311 -0.00589 0.00000 -0.07932 -0.07930 -0.72241 D50 1.45129 -0.00391 0.00000 -0.06488 -0.06489 1.38640 D51 -2.73750 -0.00076 0.00000 -0.03919 -0.03918 -2.77668 D52 -2.73750 -0.00101 0.00000 -0.04149 -0.04143 -2.77893 D53 -0.64311 0.00097 0.00000 -0.02705 -0.02701 -0.67012 D54 1.45129 0.00411 0.00000 -0.00136 -0.00130 1.44999 D55 -1.09494 0.00093 0.00000 0.01138 0.01146 -1.08348 D56 0.99945 0.00020 0.00000 0.00759 0.00761 1.00706 D57 3.09385 0.00055 0.00000 0.01106 0.01112 3.10497 D58 0.99945 0.00322 0.00000 0.02550 0.02554 1.02499 D59 3.09385 0.00248 0.00000 0.02171 0.02169 3.11554 D60 -1.09494 0.00283 0.00000 0.02518 0.02520 -1.06974 D61 3.09385 -0.00203 0.00000 -0.01123 -0.01128 3.08257 D62 -1.09494 -0.00276 0.00000 -0.01503 -0.01513 -1.11007 D63 0.99945 -0.00241 0.00000 -0.01155 -0.01162 0.98783 D64 0.35057 0.00143 0.00000 0.00560 0.00534 0.35592 D65 1.67345 -0.00038 0.00000 0.19822 0.19819 1.87164 D66 -2.53563 -0.00024 0.00000 0.20022 0.20025 -2.33537 D67 -0.44487 0.00000 0.00000 0.20130 0.20130 -0.24356 D68 3.07016 0.00046 0.00000 0.00635 0.00634 3.07650 D69 -1.10304 0.00048 0.00000 0.00922 0.00921 -1.09383 D70 0.96011 0.00038 0.00000 0.00548 0.00546 0.96558 D71 0.99137 -0.00001 0.00000 0.01254 0.01255 1.00392 D72 3.10135 0.00001 0.00000 0.01541 0.01542 3.11678 D73 -1.11868 -0.00008 0.00000 0.01166 0.01168 -1.10700 D74 -1.05123 -0.00014 0.00000 0.00803 0.00803 -1.04319 D75 1.05876 -0.00011 0.00000 0.01090 0.01090 1.06967 D76 3.12191 -0.00021 0.00000 0.00716 0.00716 3.12907 D77 1.06235 0.00006 0.00000 -0.00401 -0.00401 1.05834 D78 -3.11029 0.00004 0.00000 0.00336 0.00336 -3.10692 D79 -1.00028 0.00007 0.00000 -0.00114 -0.00114 -1.00142 D80 -3.12269 -0.00008 0.00000 -0.01535 -0.01536 -3.13805 D81 -1.01214 -0.00010 0.00000 -0.00798 -0.00799 -1.02012 D82 1.09787 -0.00008 0.00000 -0.01248 -0.01249 1.08538 D83 -1.07700 0.00008 0.00000 -0.01020 -0.01020 -1.08720 D84 1.03355 0.00006 0.00000 -0.00284 -0.00283 1.03072 D85 -3.13963 0.00008 0.00000 -0.00734 -0.00733 3.13623 D86 -1.00377 -0.00041 0.00000 -0.01377 -0.01379 -1.01756 D87 1.07423 -0.00048 0.00000 -0.00598 -0.00597 1.06826 D88 -3.10641 -0.00044 0.00000 -0.00954 -0.00954 -3.11595 D89 3.13949 0.00024 0.00000 -0.00358 -0.00360 3.13589 D90 -1.06570 0.00018 0.00000 0.00421 0.00422 -1.06148 D91 1.03684 0.00021 0.00000 0.00065 0.00065 1.03749 D92 1.09403 0.00013 0.00000 -0.01468 -0.01468 1.07935 D93 -3.11116 0.00006 0.00000 -0.00688 -0.00686 -3.11802 D94 -1.00862 0.00010 0.00000 -0.01044 -0.01043 -1.01905 Item Value Threshold Converged? Maximum Force 0.031546 0.000450 NO RMS Force 0.005151 0.000300 NO Maximum Displacement 1.318529 0.001800 NO RMS Displacement 0.341828 0.001200 NO Predicted change in Energy=-1.074458D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125723 -0.107890 0.219343 2 6 0 0.089112 -0.064286 1.724035 3 6 0 1.336286 -0.097651 2.431969 4 1 0 1.274389 -0.070777 3.521538 5 1 0 2.029068 -0.872672 2.082613 6 1 0 -0.643675 0.631940 2.127539 7 6 0 -1.234750 0.041067 -0.442873 8 1 0 -1.567569 1.082468 -0.347773 9 6 0 -1.188497 -0.326648 -1.919020 10 1 0 -0.403424 0.260509 -2.410779 11 1 0 -0.930761 -1.387453 -2.024278 12 6 0 -2.520382 -0.054137 -2.609647 13 1 0 -2.597473 1.016612 -2.830858 14 6 0 -2.657359 -0.842127 -3.903814 15 1 0 -1.879982 -0.547369 -4.616710 16 1 0 -2.556904 -1.914991 -3.710562 17 1 0 -3.632760 -0.663779 -4.367179 18 1 0 -3.340236 -0.316922 -1.931213 19 1 0 -1.946598 -0.598546 0.091118 20 1 0 0.780443 0.734053 -0.048349 21 1 0 0.619146 -1.024422 -0.126720 22 1 0 1.869140 0.987887 1.976886 23 8 0 2.461223 2.007446 1.216314 24 6 0 2.059048 3.313785 1.462916 25 6 0 3.182672 4.078851 2.206500 26 1 0 2.949659 5.140439 2.373376 27 1 0 3.370637 3.614375 3.183485 28 1 0 4.113377 4.019271 1.628273 29 6 0 1.790473 4.011925 0.104744 30 1 0 0.990007 3.484381 -0.439986 31 1 0 1.499207 5.066709 0.212016 32 1 0 2.697376 3.967466 -0.511931 33 6 0 0.764152 3.400434 2.311760 34 1 0 -0.059812 2.873540 1.814341 35 1 0 0.912852 2.938724 3.296087 36 1 0 0.448470 4.440038 2.473890 37 35 0 -1.335672 -1.905320 2.230765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505769 0.000000 3 C 2.522159 1.434478 0.000000 4 H 3.496470 2.153123 1.091656 0.000000 5 H 2.771171 2.132017 1.096656 1.811928 0.000000 6 H 2.186443 1.088357 2.131953 2.473057 3.067479 7 C 1.520396 2.541496 3.859299 4.693063 4.226761 8 H 2.146115 2.889987 4.189513 4.937436 4.760793 9 C 2.519449 3.869493 5.035681 5.977537 5.163713 10 H 2.707998 4.176694 5.158205 6.173912 5.233707 11 H 2.790569 4.103750 5.163452 6.111661 5.088432 12 C 3.874008 5.058692 6.347730 7.210547 6.586714 13 H 4.240758 5.397512 6.664338 7.518422 7.008315 14 C 5.028426 6.310375 7.526327 8.437386 7.602686 15 H 5.253894 6.657008 7.760831 8.741183 7.763210 16 H 5.089819 6.321500 7.496022 8.389470 7.461799 17 H 5.955786 7.163422 8.440399 9.309330 8.584856 18 H 4.084294 5.018476 6.399633 7.147577 6.726744 19 H 2.133471 2.663826 4.062980 4.735090 4.455010 20 H 1.099630 2.063160 2.674448 3.692673 2.946461 21 H 1.096931 2.151301 2.814265 3.827345 2.625274 22 H 2.707248 2.083147 1.292063 1.964802 1.870411 23 O 3.305020 3.190104 2.678569 3.322897 3.038472 24 C 4.122145 3.919208 3.619301 4.038424 4.232180 25 C 5.551805 5.193118 4.571996 4.752924 5.085640 26 H 6.337147 5.974406 5.481240 5.592994 6.090118 27 H 5.759416 5.141103 4.299127 4.253103 4.810958 28 H 5.909309 5.734049 5.030627 5.326612 5.336841 29 C 4.444930 4.704490 4.744563 5.348764 5.275243 30 H 3.753147 4.252956 4.604236 5.330450 5.140727 31 H 5.353783 5.531878 5.623642 6.115328 6.249491 32 H 4.874083 5.296943 5.200412 5.882276 5.532200 33 C 4.134506 3.578461 3.546602 3.711228 4.462282 34 H 3.386350 2.942984 3.340438 3.655628 4.297615 35 H 4.400885 3.488260 3.185211 3.039512 4.152734 36 H 5.086335 4.580431 4.623916 4.703952 5.556643 37 Br 3.067939 2.382476 3.232261 3.441520 3.522753 6 7 8 9 10 6 H 0.000000 7 C 2.702873 0.000000 8 H 2.680248 1.097419 0.000000 9 C 4.194087 1.521960 2.144323 0.000000 10 H 4.559826 2.147536 2.507357 1.096777 0.000000 11 H 4.625792 2.152654 3.052327 1.096728 1.772921 12 C 5.141368 2.521274 2.704773 1.524842 2.149433 13 H 5.343314 2.917392 2.689005 2.149653 2.358391 14 C 6.527252 3.844731 4.187736 2.522435 2.919792 15 H 6.957306 4.264210 4.580151 2.793635 2.774711 16 H 6.650619 4.031383 4.612146 2.757715 3.325615 17 H 7.266008 4.652680 4.844586 3.475854 3.887212 18 H 4.964399 2.603149 2.758247 2.151796 3.031217 19 H 2.712695 1.095891 1.778228 2.165479 3.062490 20 H 2.602504 2.167229 2.392532 2.915686 2.684559 21 H 3.069191 2.161515 3.044597 2.639470 2.813116 22 H 2.542367 4.047942 4.150175 5.123986 4.994520 23 O 3.516069 4.503306 4.419629 5.347782 4.941031 24 C 3.865065 5.019145 4.627064 5.936059 5.512873 25 C 5.150569 6.544960 6.169880 7.452212 6.982771 26 H 5.770533 7.172456 6.654106 8.089378 7.612162 27 H 5.111227 6.865027 6.577706 7.896387 7.535764 28 H 5.861128 6.979844 6.693484 7.718820 7.130478 29 C 4.630451 5.021910 4.479167 5.638538 5.021371 30 H 4.171034 4.099508 3.509827 4.632210 4.027285 31 H 5.284728 5.758514 5.058918 6.391664 5.796431 32 H 5.408803 5.557247 5.151691 5.959809 5.192505 33 C 3.111346 4.782150 4.228831 5.966866 5.790055 34 H 2.337469 3.807676 3.186849 5.045109 4.979722 35 H 3.018200 5.195039 4.782875 6.501974 6.440010 36 H 3.976726 5.540008 4.826953 6.685703 6.484919 37 Br 2.631958 3.308618 3.953418 4.442362 5.206134 11 12 13 14 15 11 H 0.000000 12 C 2.155755 0.000000 13 H 3.034473 1.096075 0.000000 14 C 2.609823 1.521368 2.147028 0.000000 15 H 2.885735 2.163721 2.479938 1.095179 0.000000 16 H 2.401290 2.162435 3.061016 1.094749 1.774744 17 H 3.648792 2.167479 2.501162 1.094496 1.774273 18 H 2.638232 1.096125 1.771827 2.152514 3.065508 19 H 2.475721 2.814203 3.401516 4.064971 4.708576 20 H 3.366497 4.251698 4.385489 5.400688 5.439653 21 H 2.476838 4.118618 4.671704 5.003514 5.160739 22 H 5.430562 6.433506 6.562459 7.643349 7.738762 23 O 5.790711 6.610937 6.553759 7.780466 7.706965 24 C 6.572755 6.992842 6.737707 8.265464 8.208917 25 C 8.043650 8.532391 8.256051 9.780488 9.674119 26 H 8.775556 9.040768 8.652206 10.326319 10.224377 27 H 8.404826 9.040048 8.862225 10.316344 10.282614 28 H 8.247249 8.863373 8.598565 10.004001 9.786438 29 C 6.410237 6.517995 6.069904 7.708020 7.520075 30 H 5.471206 5.436117 4.967511 6.634761 6.475868 31 H 7.249963 7.095205 6.514995 8.314532 8.139618 32 H 6.642720 6.913660 6.490022 7.956773 7.627919 33 C 6.678160 6.851458 6.590118 8.266766 8.401207 34 H 5.800828 5.847851 5.609437 7.297310 7.508265 35 H 7.100775 7.458016 7.318221 8.881431 9.086535 36 H 7.489689 7.406351 7.009848 8.844352 8.976220 37 Br 4.305523 5.316014 5.979119 6.364770 7.002015 16 17 18 19 20 16 H 0.000000 17 H 1.775991 0.000000 18 H 2.516647 2.477864 0.000000 19 H 4.069185 4.766949 2.472117 0.000000 20 H 5.618463 6.331081 4.650777 3.038424 0.000000 21 H 4.870763 6.015834 4.408340 2.609955 1.767595 22 H 7.769404 8.558392 6.641790 4.542328 2.313282 23 O 8.052405 8.686050 6.997610 5.242723 2.458846 24 C 8.684008 9.066846 7.338557 5.764838 3.251733 25 C 10.192179 10.590369 8.887735 7.256880 4.694968 26 H 10.821998 11.065815 9.374170 7.881496 5.475992 27 H 10.641312 11.151803 9.308655 7.455496 5.044811 28 H 10.402465 10.857211 9.328927 7.772411 4.971134 29 C 8.281582 8.442260 7.014857 5.934840 3.433372 30 H 7.240889 7.348473 5.951863 5.057273 2.785965 31 H 8.976792 8.952352 7.549644 6.631990 4.399582 32 H 8.511287 8.739679 7.538110 6.540537 3.787413 33 C 8.692038 8.969888 6.976214 5.317072 3.560895 34 H 7.725934 7.968047 5.913494 4.311014 2.958555 35 H 9.202765 9.610737 7.484161 5.564221 4.007912 36 H 9.363019 9.460741 7.509188 6.066406 4.495133 37 Br 6.065548 7.095837 4.885013 2.580500 4.079044 21 22 23 24 25 21 H 0.000000 22 H 3.168128 0.000000 23 O 3.793311 1.403044 0.000000 24 C 4.839452 2.389567 1.388912 0.000000 25 C 6.169196 3.366326 2.406591 1.549444 0.000000 26 H 7.048920 4.309108 3.375353 2.226834 1.099596 27 H 6.328238 3.257117 2.697965 2.184257 1.097984 28 H 6.381887 3.787799 2.635671 2.178376 1.097319 29 C 5.175942 3.557515 2.388185 1.550537 2.521919 30 H 4.534863 3.584219 2.662544 2.189289 3.487845 31 H 6.163694 4.459642 3.360532 2.225066 2.790678 32 H 5.420920 3.969644 2.623790 2.175955 2.763655 33 C 5.054361 2.674607 2.453664 1.550742 2.514075 34 H 4.407132 2.702400 2.731917 2.192461 3.481418 35 H 5.244845 2.541760 2.755030 2.194300 2.763906 36 H 6.054141 3.765988 3.398555 2.210086 2.770887 37 Br 3.186696 4.325035 5.545743 6.273179 7.498422 26 27 28 29 30 26 H 0.000000 27 H 1.778306 0.000000 28 H 1.779449 1.770392 0.000000 29 C 2.786385 3.483333 2.777963 0.000000 30 H 3.807593 4.337492 3.784078 1.102624 0.000000 31 H 2.603982 3.800152 3.152269 1.099505 1.785540 32 H 3.124821 3.772804 2.566752 1.097605 1.775854 33 C 2.794254 2.756709 3.473820 2.509617 2.762275 34 H 3.808972 3.767144 4.331608 2.764452 2.560710 35 H 3.138077 2.551449 3.767300 3.479461 3.776498 36 H 2.599349 3.118382 3.784662 2.756285 3.114035 37 Br 8.247856 7.316014 8.071921 7.021862 6.449076 31 32 33 34 35 31 H 0.000000 32 H 1.779899 0.000000 33 C 2.779515 3.468733 0.000000 34 H 3.131769 3.769655 1.097251 0.000000 35 H 3.792575 4.329415 1.097355 1.773667 0.000000 36 H 2.571545 3.767762 1.098507 1.774055 1.773584 37 Br 7.792373 7.633968 5.706738 4.963742 5.445690 36 37 36 H 0.000000 37 Br 6.595896 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.451340 0.168240 -0.650174 2 6 0 0.105176 -1.121923 -0.108779 3 6 0 1.119770 -1.792586 -0.869397 4 1 0 1.497398 -2.728060 -0.452266 5 1 0 0.890124 -1.886601 -1.937610 6 1 0 0.275209 -1.112418 0.966172 7 6 0 -1.440245 0.858791 0.275467 8 1 0 -0.894664 1.293974 1.122394 9 6 0 -2.204025 1.965573 -0.437300 10 1 0 -1.487789 2.657920 -0.896193 11 1 0 -2.813617 1.531999 -1.239313 12 6 0 -3.100161 2.740368 0.522793 13 1 0 -2.490024 3.458233 1.082956 14 6 0 -4.202067 3.488691 -0.212308 15 1 0 -3.773187 4.231442 -0.893337 16 1 0 -4.809274 2.793492 -0.800927 17 1 0 -4.857515 4.008753 0.493273 18 1 0 -3.546092 2.044539 1.242833 19 1 0 -2.131521 0.101840 0.662944 20 1 0 0.441111 0.793347 -0.798357 21 1 0 -0.902009 0.008173 -1.637358 22 1 0 2.035810 -0.881521 -0.853334 23 8 0 2.831795 0.262064 -1.018118 24 6 0 3.572217 0.696457 0.073741 25 6 0 5.073730 0.388058 -0.152365 26 1 0 5.721802 0.767535 0.650823 27 1 0 5.227224 -0.696419 -0.229292 28 1 0 5.402993 0.835857 -1.098500 29 6 0 3.390488 2.229872 0.214369 30 1 0 2.327408 2.471196 0.379907 31 1 0 3.975711 2.659741 1.039983 32 1 0 3.701282 2.719292 -0.717624 33 6 0 3.132894 0.036575 1.406540 34 1 0 2.072853 0.237642 1.606150 35 1 0 3.266445 -1.051796 1.364116 36 1 0 3.712411 0.411904 2.260943 37 35 0 -1.870716 -2.420437 0.184315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4760337 0.2646247 0.1817737 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1130.4761556205 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.48D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999992 0.000334 0.003630 0.001924 Ang= 0.47 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 20861307. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2636. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2634 2367. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2636. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2634 2367. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -3080.63800452 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0067 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 -0.000603743 -0.000198128 0.004432025 2 6 0.001737361 -0.000010390 0.002910029 3 6 0.001357443 -0.000184583 -0.004342436 4 1 -0.000546169 0.000737855 0.000261372 5 1 -0.000182878 -0.000110014 0.001352862 6 1 -0.000824403 -0.001075672 -0.000159701 7 6 0.003676999 0.001424841 -0.001683840 8 1 -0.002660172 0.001059597 0.001847878 9 6 -0.003548986 0.004275667 0.002524509 10 1 0.002949356 -0.002349124 -0.002243247 11 1 0.001895824 -0.001284108 0.000066161 12 6 0.001270073 -0.001940904 -0.003721643 13 1 -0.003051643 0.001839701 0.002264504 14 6 -0.003328472 0.001419805 -0.002841856 15 1 0.000560908 -0.001163069 -0.001915848 16 1 -0.000366106 -0.001557366 -0.001404466 17 1 -0.000665140 -0.001054298 -0.002631741 18 1 -0.001928756 0.000669838 0.000523699 19 1 -0.001675912 0.002228263 -0.003491092 20 1 0.001913610 -0.000407522 -0.000703009 21 1 0.001245624 -0.000615108 0.001862079 22 1 -0.000226153 0.001937746 -0.000413541 23 8 0.000826295 -0.002714260 0.002287922 24 6 -0.001607073 -0.000226689 -0.001056119 25 6 0.000751154 0.000485166 0.000319895 26 1 -0.000176679 0.000024542 0.000088752 27 1 -0.000296573 -0.000144898 -0.000206393 28 1 -0.000005330 0.000002143 -0.000122030 29 6 -0.000401964 -0.000513427 -0.001250085 30 1 0.002266888 0.001798721 0.002086341 31 1 -0.000101637 0.000091412 -0.000062524 32 1 -0.000400895 0.000299599 -0.000416900 33 6 0.000120491 0.000081099 0.000318539 34 1 0.000251947 0.000588565 0.000099893 35 1 0.000059900 -0.000226540 -0.000068228 36 1 0.000003974 0.000052326 0.000073348 37 35 0.001710834 -0.003240785 0.005414892 ------------------------------------------------------------------- Cartesian Forces: Max 0.005414892 RMS 0.001750172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010789622 RMS 0.002204724 Search for a saddle point. Step number 2 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03683 -0.00242 0.00081 0.00117 0.00152 Eigenvalues --- 0.00320 0.00339 0.00387 0.00405 0.00419 Eigenvalues --- 0.00565 0.00810 0.01393 0.01787 0.02317 Eigenvalues --- 0.02702 0.03225 0.03371 0.03782 0.03958 Eigenvalues --- 0.04134 0.04245 0.04342 0.04360 0.04400 Eigenvalues --- 0.04524 0.04541 0.04574 0.04630 0.04658 Eigenvalues --- 0.04684 0.04733 0.04828 0.04903 0.04928 Eigenvalues --- 0.04942 0.05442 0.05754 0.06045 0.06280 Eigenvalues --- 0.06820 0.07104 0.07194 0.07432 0.08009 Eigenvalues --- 0.08552 0.09027 0.09733 0.10258 0.10851 Eigenvalues --- 0.11469 0.11631 0.11704 0.11955 0.11983 Eigenvalues --- 0.12408 0.12854 0.13143 0.13349 0.13809 Eigenvalues --- 0.14017 0.14250 0.14296 0.14679 0.15160 Eigenvalues --- 0.17051 0.17535 0.17996 0.18900 0.19493 Eigenvalues --- 0.22439 0.24170 0.24347 0.24987 0.25860 Eigenvalues --- 0.27562 0.31705 0.32698 0.32736 0.32825 Eigenvalues --- 0.32975 0.33036 0.33108 0.33260 0.33329 Eigenvalues --- 0.33372 0.33741 0.33891 0.33978 0.34038 Eigenvalues --- 0.34129 0.34228 0.34252 0.34357 0.34683 Eigenvalues --- 0.34809 0.34820 0.35188 0.35241 0.35406 Eigenvalues --- 0.35501 0.36425 0.39013 0.39576 0.40071 Eigenvectors required to have negative eigenvalues: R24 R7 R10 A70 A44 1 0.70476 -0.44524 -0.39325 -0.13499 0.12543 R5 D20 D22 A18 A43 1 0.11684 -0.10540 0.09209 0.07688 -0.07059 RFO step: Lambda0=2.230801584D-04 Lambda=-1.04991118D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.19819819 RMS(Int)= 0.01050403 Iteration 2 RMS(Cart)= 0.02511788 RMS(Int)= 0.00051112 Iteration 3 RMS(Cart)= 0.00042155 RMS(Int)= 0.00048790 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00048790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84549 0.00176 0.00000 0.00687 0.00727 2.85276 R2 2.87313 0.00802 0.00000 0.00942 0.00948 2.88261 R3 2.07800 0.00100 0.00000 0.00530 0.00530 2.08330 R4 2.07290 0.00049 0.00000 0.00145 0.00145 2.07435 R5 2.71077 0.00081 0.00000 0.01014 0.01013 2.72090 R6 2.05670 -0.00019 0.00000 0.00055 0.00055 2.05725 R7 4.50223 0.00010 0.00000 -0.05027 -0.05062 4.45161 R8 2.06293 0.00031 0.00000 0.00221 0.00221 2.06514 R9 2.07238 -0.00047 0.00000 0.00084 0.00084 2.07322 R10 2.44164 0.00123 0.00000 -0.04365 -0.04367 2.39797 R11 2.07382 0.00197 0.00000 0.00300 0.00300 2.07682 R12 2.87609 0.00918 0.00000 0.01078 0.01078 2.88687 R13 2.07093 0.00150 0.00000 0.00028 0.00045 2.07138 R14 2.07261 0.00186 0.00000 0.00381 0.00381 2.07642 R15 2.07252 0.00168 0.00000 0.00401 0.00401 2.07653 R16 2.88153 0.01063 0.00000 0.00766 0.00766 2.88920 R17 2.07128 0.00155 0.00000 0.00307 0.00307 2.07436 R18 2.87497 0.00905 0.00000 0.01031 0.01031 2.88527 R19 2.07138 0.00161 0.00000 0.00373 0.00373 2.07511 R20 2.06959 0.00133 0.00000 0.00232 0.00232 2.07190 R21 2.06878 0.00125 0.00000 0.00265 0.00265 2.07142 R22 2.06830 0.00153 0.00000 0.00177 0.00177 2.07007 R23 4.87644 0.00628 0.00000 0.17992 0.17991 5.05635 R24 2.65137 -0.00089 0.00000 0.02932 0.02934 2.68071 R25 2.62466 0.00203 0.00000 -0.00134 -0.00134 2.62332 R26 2.92802 0.00041 0.00000 0.00614 0.00614 2.93417 R27 2.93009 0.00022 0.00000 0.00076 0.00076 2.93085 R28 2.93048 -0.00011 0.00000 0.00041 0.00041 2.93089 R29 2.07794 0.00008 0.00000 0.00078 0.00078 2.07872 R30 2.07489 -0.00018 0.00000 -0.00036 -0.00036 2.07453 R31 2.07363 0.00006 0.00000 0.00016 0.00016 2.07379 R32 2.08366 -0.00354 0.00000 -0.01052 -0.01052 2.07314 R33 2.07776 0.00011 0.00000 0.00068 0.00068 2.07844 R34 2.07417 -0.00011 0.00000 0.00015 0.00015 2.07432 R35 2.07350 -0.00052 0.00000 -0.00020 -0.00020 2.07331 R36 2.07370 0.00004 0.00000 -0.00016 -0.00016 2.07354 R37 2.07588 0.00006 0.00000 0.00050 0.00050 2.07638 A1 1.99396 0.00237 0.00000 0.01818 0.01772 2.01168 A2 1.80860 -0.00049 0.00000 0.01091 0.01031 1.81891 A3 1.92878 -0.00244 0.00000 -0.01550 -0.01468 1.91410 A4 1.93021 0.00021 0.00000 -0.00478 -0.00451 1.92571 A5 1.92512 0.00035 0.00000 0.00010 -0.00010 1.92502 A6 1.87037 -0.00019 0.00000 -0.01025 -0.01027 1.86011 A7 2.06161 0.00155 0.00000 -0.00726 -0.00752 2.05409 A8 1.98819 -0.00062 0.00000 0.00004 -0.00027 1.98792 A9 1.77695 -0.00040 0.00000 0.01830 0.01871 1.79567 A10 2.00126 0.00041 0.00000 0.01582 0.01618 2.01744 A11 1.97904 -0.00184 0.00000 -0.03537 -0.03531 1.94374 A12 1.58362 0.00018 0.00000 0.00833 0.00798 1.59160 A13 2.02940 -0.00292 0.00000 -0.01887 -0.01849 2.01092 A14 1.99156 -0.00162 0.00000 -0.01946 -0.01838 1.97318 A15 1.73675 0.01079 0.00000 0.10328 0.10373 1.84048 A16 1.95107 0.00152 0.00000 -0.00884 -0.01173 1.93933 A17 1.93290 -0.00478 0.00000 -0.02461 -0.02544 1.90745 A18 1.79366 -0.00230 0.00000 -0.02017 -0.02080 1.77286 A19 1.90350 -0.00033 0.00000 0.00351 0.00300 1.90650 A20 1.95151 0.00487 0.00000 0.00999 0.01067 1.96218 A21 1.88791 -0.00292 0.00000 0.00113 0.00097 1.88888 A22 1.89921 -0.00106 0.00000 0.00748 0.00729 1.90650 A23 1.89087 0.00005 0.00000 -0.01979 -0.01916 1.87170 A24 1.92978 -0.00073 0.00000 -0.00330 -0.00400 1.92579 A25 1.90422 -0.00137 0.00000 0.00499 0.00489 1.90911 A26 1.91125 -0.00192 0.00000 -0.00123 -0.00122 1.91003 A27 1.94933 0.00625 0.00000 0.01600 0.01592 1.96525 A28 1.88238 -0.00044 0.00000 -0.01916 -0.01916 1.86322 A29 1.90337 -0.00128 0.00000 0.00227 0.00213 1.90549 A30 1.91204 -0.00146 0.00000 -0.00407 -0.00410 1.90794 A31 1.90438 -0.00136 0.00000 0.00095 0.00087 1.90524 A32 1.95127 0.00578 0.00000 0.01218 0.01212 1.96339 A33 1.90724 -0.00128 0.00000 -0.00123 -0.00126 1.90598 A34 1.90495 -0.00140 0.00000 0.00400 0.00395 1.90889 A35 1.88232 -0.00051 0.00000 -0.01795 -0.01795 1.86437 A36 1.91239 -0.00145 0.00000 0.00094 0.00092 1.91331 A37 1.92881 0.00169 0.00000 0.00709 0.00707 1.93589 A38 1.92748 0.00143 0.00000 0.00541 0.00539 1.93287 A39 1.93475 0.00283 0.00000 0.00735 0.00732 1.94207 A40 1.88971 -0.00185 0.00000 -0.00824 -0.00825 1.88146 A41 1.88930 -0.00218 0.00000 -0.00601 -0.00604 1.88326 A42 1.89252 -0.00216 0.00000 -0.00643 -0.00645 1.88607 A43 2.14814 0.00068 0.00000 -0.04360 -0.04374 2.10440 A44 2.05447 0.00260 0.00000 0.03567 0.03567 2.09014 A45 1.91733 -0.00065 0.00000 -0.00607 -0.00605 1.91128 A46 1.89454 0.00119 0.00000 0.01730 0.01728 1.91182 A47 1.97309 0.00004 0.00000 0.00052 0.00039 1.97348 A48 1.90038 -0.00078 0.00000 -0.00841 -0.00839 1.89200 A49 1.89152 0.00002 0.00000 -0.00773 -0.00774 1.88378 A50 1.88565 0.00014 0.00000 0.00410 0.00400 1.88965 A51 1.97780 -0.00007 0.00000 0.00079 0.00079 1.97859 A52 1.92014 -0.00048 0.00000 -0.00458 -0.00458 1.91557 A53 1.91280 0.00001 0.00000 -0.00027 -0.00027 1.91253 A54 1.88562 0.00021 0.00000 0.00126 0.00126 1.88688 A55 1.88822 0.00012 0.00000 0.00134 0.00134 1.88957 A56 1.87623 0.00024 0.00000 0.00162 0.00161 1.87785 A57 1.92097 -0.00050 0.00000 -0.00526 -0.00525 1.91572 A58 1.97400 -0.00005 0.00000 -0.00048 -0.00049 1.97352 A59 1.90792 0.00107 0.00000 0.01031 0.01031 1.91823 A60 1.89112 -0.00003 0.00000 0.00096 0.00095 1.89207 A61 1.87852 -0.00011 0.00000 -0.00275 -0.00273 1.87579 A62 1.88868 -0.00039 0.00000 -0.00297 -0.00299 1.88569 A63 1.93058 0.00010 0.00000 0.00575 0.00575 1.93633 A64 1.93300 -0.00016 0.00000 -0.00651 -0.00651 1.92650 A65 1.95372 0.00002 0.00000 0.00204 0.00204 1.95576 A66 1.88216 0.00008 0.00000 -0.00001 0.00000 1.88216 A67 1.88132 -0.00014 0.00000 -0.00315 -0.00316 1.87816 A68 1.88046 0.00010 0.00000 0.00179 0.00180 1.88226 A69 1.13063 0.00108 0.00000 0.00097 0.00011 1.13074 A70 3.00493 0.00951 0.00000 0.14206 0.14257 3.14750 A71 3.32164 0.00235 0.00000 0.08854 0.08900 3.41064 D1 -3.06263 -0.00171 0.00000 -0.00717 -0.00742 -3.07006 D2 -0.63683 0.00017 0.00000 0.01069 0.01034 -0.62649 D3 1.04124 0.00002 0.00000 0.02864 0.02809 1.06933 D4 -0.96119 -0.00048 0.00000 0.00414 0.00402 -0.95717 D5 1.46462 0.00139 0.00000 0.02200 0.02178 1.48640 D6 -3.14050 0.00125 0.00000 0.03994 0.03953 -3.10097 D7 1.03743 -0.00203 0.00000 -0.00876 -0.00891 1.02853 D8 -2.81994 -0.00015 0.00000 0.00910 0.00886 -2.81109 D9 -1.14187 -0.00030 0.00000 0.02704 0.02660 -1.11527 D10 1.26971 -0.00066 0.00000 -0.06498 -0.06582 1.20389 D11 -2.91228 0.00089 0.00000 -0.04694 -0.04768 -2.95996 D12 -0.78332 0.00110 0.00000 -0.04394 -0.04518 -0.82850 D13 -0.76250 -0.00171 0.00000 -0.08726 -0.08744 -0.84994 D14 1.33869 -0.00016 0.00000 -0.06921 -0.06930 1.26939 D15 -2.81553 0.00005 0.00000 -0.06622 -0.06680 -2.88233 D16 -2.82842 -0.00182 0.00000 -0.07167 -0.07194 -2.90036 D17 -0.72723 -0.00027 0.00000 -0.05362 -0.05380 -0.78103 D18 1.40173 -0.00006 0.00000 -0.05063 -0.05130 1.35043 D19 -3.13526 0.00187 0.00000 0.01275 0.01242 -3.12284 D20 -0.82426 -0.00063 0.00000 -0.04175 -0.04210 -0.86637 D21 1.07275 0.00192 0.00000 -0.01657 -0.01722 1.05553 D22 0.72728 0.00038 0.00000 0.00108 0.00105 0.72833 D23 3.03827 -0.00212 0.00000 -0.05343 -0.05347 2.98480 D24 -1.34790 0.00043 0.00000 -0.02824 -0.02859 -1.37649 D25 -1.05918 0.00098 0.00000 0.00224 0.00294 -1.05623 D26 1.25182 -0.00152 0.00000 -0.05227 -0.05158 1.20024 D27 -3.13435 0.00102 0.00000 -0.02708 -0.02670 3.12213 D28 -0.61958 0.00049 0.00000 0.01467 0.01496 -0.60462 D29 -2.85292 -0.00004 0.00000 0.03201 0.03227 -2.82065 D30 1.38121 -0.00015 0.00000 0.01869 0.01890 1.40011 D31 1.26506 0.00262 0.00000 -0.06060 -0.06010 1.20496 D32 -0.90658 -0.00096 0.00000 -0.14280 -0.13984 -1.04642 D33 -2.99816 0.00367 0.00000 -0.05480 -0.05826 -3.05642 D34 -0.94426 0.00029 0.00000 0.00945 0.00942 -0.93484 D35 1.11230 -0.00215 0.00000 -0.01150 -0.01157 1.10073 D36 -3.04975 -0.00119 0.00000 -0.00693 -0.00701 -3.05676 D37 1.15943 0.00224 0.00000 0.02513 0.02506 1.18450 D38 -3.06719 -0.00020 0.00000 0.00418 0.00407 -3.06312 D39 -0.94605 0.00077 0.00000 0.00875 0.00863 -0.93742 D40 -3.04900 0.00122 0.00000 0.00356 0.00375 -3.04525 D41 -0.99243 -0.00122 0.00000 -0.01739 -0.01724 -1.00968 D42 1.12870 -0.00026 0.00000 -0.01282 -0.01268 1.11602 D43 0.09163 -0.00150 0.00000 0.05869 0.05742 0.14905 D44 -1.96949 0.00047 0.00000 0.06476 0.06373 -1.90576 D45 2.23388 0.00217 0.00000 0.06975 0.06877 2.30266 D46 1.38357 -0.00164 0.00000 -0.10206 -0.10204 1.28153 D47 -2.79080 -0.00060 0.00000 -0.08858 -0.08856 -2.87936 D48 -0.67069 0.00049 0.00000 -0.08026 -0.08025 -0.75094 D49 -0.72241 -0.00305 0.00000 -0.12002 -0.12003 -0.84244 D50 1.38640 -0.00201 0.00000 -0.10654 -0.10655 1.27985 D51 -2.77668 -0.00092 0.00000 -0.09822 -0.09823 -2.87491 D52 -2.77893 -0.00093 0.00000 -0.09584 -0.09585 -2.87477 D53 -0.67012 0.00011 0.00000 -0.08236 -0.08237 -0.75248 D54 1.44999 0.00120 0.00000 -0.07404 -0.07405 1.37594 D55 -1.08348 0.00043 0.00000 0.00986 0.00985 -1.07363 D56 1.00706 0.00013 0.00000 0.00764 0.00763 1.01469 D57 3.10497 0.00021 0.00000 0.00794 0.00792 3.11289 D58 1.02499 0.00150 0.00000 0.02156 0.02159 1.04658 D59 3.11554 0.00120 0.00000 0.01935 0.01937 3.13490 D60 -1.06974 0.00128 0.00000 0.01964 0.01966 -1.05009 D61 3.08257 -0.00077 0.00000 0.00274 0.00273 3.08530 D62 -1.11007 -0.00107 0.00000 0.00052 0.00051 -1.10957 D63 0.98783 -0.00099 0.00000 0.00081 0.00080 0.98863 D64 0.35592 0.00054 0.00000 -0.04853 -0.04794 0.30797 D65 1.87164 -0.00056 0.00000 0.11786 0.11787 1.98951 D66 -2.33537 -0.00117 0.00000 0.11446 0.11444 -2.22093 D67 -0.24356 -0.00015 0.00000 0.13176 0.13178 -0.11178 D68 3.07650 0.00043 0.00000 0.01480 0.01481 3.09131 D69 -1.09383 0.00031 0.00000 0.01366 0.01366 -1.08017 D70 0.96558 0.00033 0.00000 0.01274 0.01274 0.97832 D71 1.00392 -0.00017 0.00000 0.00240 0.00240 1.00632 D72 3.11678 -0.00029 0.00000 0.00125 0.00126 3.11804 D73 -1.10700 -0.00027 0.00000 0.00033 0.00034 -1.10666 D74 -1.04319 0.00008 0.00000 0.00645 0.00644 -1.03675 D75 1.06967 -0.00005 0.00000 0.00530 0.00529 1.07496 D76 3.12907 -0.00003 0.00000 0.00438 0.00438 3.13345 D77 1.05834 0.00076 0.00000 -0.01451 -0.01447 1.04387 D78 -3.10692 0.00033 0.00000 -0.01740 -0.01736 -3.12428 D79 -1.00142 0.00055 0.00000 -0.01425 -0.01419 -1.01561 D80 -3.13805 0.00022 0.00000 -0.01661 -0.01663 3.12851 D81 -1.02012 -0.00021 0.00000 -0.01950 -0.01951 -1.03964 D82 1.08538 0.00001 0.00000 -0.01635 -0.01635 1.06903 D83 -1.08720 -0.00010 0.00000 -0.02812 -0.02817 -1.11537 D84 1.03072 -0.00053 0.00000 -0.03101 -0.03105 0.99967 D85 3.13623 -0.00030 0.00000 -0.02786 -0.02789 3.10834 D86 -1.01756 -0.00099 0.00000 -0.03481 -0.03479 -1.05235 D87 1.06826 -0.00093 0.00000 -0.03530 -0.03529 1.03297 D88 -3.11595 -0.00090 0.00000 -0.03612 -0.03611 3.13112 D89 3.13589 -0.00021 0.00000 -0.02195 -0.02196 3.11393 D90 -1.06148 -0.00014 0.00000 -0.02244 -0.02245 -1.08393 D91 1.03749 -0.00012 0.00000 -0.02326 -0.02327 1.01422 D92 1.07935 0.00062 0.00000 -0.01001 -0.01001 1.06933 D93 -3.11802 0.00069 0.00000 -0.01050 -0.01051 -3.12853 D94 -1.01905 0.00071 0.00000 -0.01132 -0.01133 -1.03038 Item Value Threshold Converged? Maximum Force 0.010790 0.000450 NO RMS Force 0.002205 0.000300 NO Maximum Displacement 0.892193 0.001800 NO RMS Displacement 0.216735 0.001200 NO Predicted change in Energy=-5.823548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012303 -0.128139 0.186091 2 6 0 -0.006875 -0.115602 1.695644 3 6 0 1.267105 -0.017705 2.359370 4 1 0 1.225412 -0.030544 3.451325 5 1 0 2.003897 -0.738450 1.983482 6 1 0 -0.812152 0.470816 2.134731 7 6 0 -1.394176 -0.134869 -0.459865 8 1 0 -1.880757 0.834737 -0.284022 9 6 0 -1.333651 -0.402375 -1.962706 10 1 0 -0.642833 0.311277 -2.432620 11 1 0 -0.921293 -1.405505 -2.139240 12 6 0 -2.702626 -0.292867 -2.634598 13 1 0 -2.989500 0.764811 -2.697612 14 6 0 -2.717766 -0.905881 -4.032871 15 1 0 -2.014465 -0.387446 -4.695212 16 1 0 -2.427497 -1.962286 -3.996847 17 1 0 -3.714068 -0.842566 -4.483810 18 1 0 -3.454133 -0.789051 -2.006218 19 1 0 -2.002019 -0.898592 0.038885 20 1 0 0.537173 0.785568 -0.094218 21 1 0 0.582559 -0.975571 -0.178512 22 1 0 1.766540 1.082586 1.971862 23 8 0 2.548514 2.100285 1.367584 24 6 0 2.207226 3.433033 1.553077 25 6 0 3.318758 4.143825 2.371693 26 1 0 3.136190 5.219307 2.513213 27 1 0 3.404587 3.678992 3.362509 28 1 0 4.283983 4.022744 1.863776 29 6 0 2.089266 4.134914 0.175085 30 1 0 1.317498 3.640790 -0.428030 31 1 0 1.836839 5.202411 0.255262 32 1 0 3.038213 4.049976 -0.370068 33 6 0 0.865564 3.617343 2.309017 34 1 0 0.037591 3.155699 1.756679 35 1 0 0.915708 3.143649 3.297502 36 1 0 0.616979 4.677499 2.455894 37 35 0 -1.106883 -2.125878 2.241586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509615 0.000000 3 C 2.524326 1.439841 0.000000 4 H 3.493310 2.146667 1.092826 0.000000 5 H 2.769143 2.124616 1.097099 1.806027 0.000000 6 H 2.189909 1.088648 2.147656 2.477186 3.068441 7 C 1.525411 2.563435 3.878690 4.708560 4.228611 8 H 2.153893 2.886807 4.198001 4.934553 4.765189 9 C 2.537419 3.902064 5.058878 5.999900 5.179244 10 H 2.729158 4.198718 5.169068 6.182879 5.254432 11 H 2.804477 4.148054 5.191586 6.144370 5.098876 12 C 3.901443 5.103871 6.385468 7.248224 6.608825 13 H 4.239906 5.382553 6.656132 7.497166 7.007599 14 C 5.071889 6.386655 7.584775 8.504591 7.649748 15 H 5.282331 6.704280 7.789258 8.774409 7.802268 16 H 5.166646 6.455549 7.604800 8.517667 7.543167 17 H 6.001787 7.242749 8.504210 9.382122 8.633181 18 H 4.133911 5.103030 6.476375 7.228987 6.760944 19 H 2.138746 2.708971 4.104605 4.776459 4.455834 20 H 1.102433 2.076465 2.682936 3.702782 2.964920 21 H 1.097697 2.144631 2.797670 3.805530 2.598200 22 H 2.796269 2.157998 1.268952 1.928909 1.836477 23 O 3.594382 3.398205 2.666746 3.260829 2.955394 24 C 4.413264 4.185138 3.666269 4.069848 4.198554 25 C 5.841446 5.446063 4.639802 4.793022 5.071112 26 H 6.627494 6.245681 5.562683 5.664985 6.087493 27 H 6.021546 5.368003 4.386421 4.303179 4.835023 28 H 6.205040 5.963693 5.066793 5.320179 5.280349 29 C 4.752929 4.977228 4.763538 5.369454 5.198775 30 H 4.043555 4.513805 4.599644 5.341963 5.046214 31 H 5.642595 5.809927 5.656986 6.162181 6.189385 32 H 5.203038 5.558037 5.208904 5.877068 5.434890 33 C 4.393871 3.882301 3.657506 3.839458 4.513835 34 H 3.640443 3.272172 3.456217 3.799327 4.368317 35 H 4.609411 3.746975 3.316283 3.192973 4.240459 36 H 5.351836 4.892953 4.740983 4.850437 5.610634 37 Br 3.068245 2.355691 3.177119 3.360580 3.415922 6 7 8 9 10 6 H 0.000000 7 C 2.727184 0.000000 8 H 2.669217 1.099007 0.000000 9 C 4.221779 1.527664 2.155865 0.000000 10 H 4.573272 2.157620 2.534352 1.098793 0.000000 11 H 4.668974 2.158341 3.062857 1.098851 1.763789 12 C 5.186868 2.542925 2.733527 1.528896 2.156046 13 H 5.308372 2.891711 2.656995 2.155051 2.404737 14 C 6.600453 3.887509 4.217133 2.540645 2.889226 15 H 6.987867 4.287974 4.579324 2.816082 2.736588 16 H 6.791581 4.113083 4.680528 2.787033 3.286476 17 H 7.345146 4.698390 4.879815 3.495156 3.869266 18 H 5.070975 2.657552 2.842211 2.155889 3.048926 19 H 2.771936 1.096128 1.767315 2.167790 3.069121 20 H 2.624493 2.170487 2.425866 2.898696 2.661858 21 H 3.064041 2.166431 3.058803 2.680254 2.870290 22 H 2.655267 4.169607 4.295721 5.224665 5.079317 23 O 3.812842 4.886747 4.893655 5.694326 5.275111 24 C 4.269624 5.454535 5.180509 6.293560 5.809817 25 C 5.532772 6.966828 6.711024 7.816640 7.311911 26 H 6.187149 7.617782 7.226253 8.462661 7.926603 27 H 5.438816 7.223864 7.022950 8.213792 7.829855 28 H 6.217732 7.411244 7.265014 8.110576 7.517148 29 C 5.067944 5.546943 5.182956 6.072356 5.374448 30 H 4.599118 4.648633 4.257171 5.072573 4.352807 31 H 5.739124 6.279922 5.760896 6.810655 6.107100 32 H 5.823205 6.096480 5.877196 6.439963 5.637560 33 C 3.570118 5.181914 4.691378 6.264368 5.973981 34 H 2.841405 4.217921 3.637497 5.326727 5.109201 35 H 3.388447 5.495639 5.096920 6.730802 6.579185 36 H 4.454407 5.975389 5.339723 7.009572 6.674472 37 Br 2.615551 3.368159 3.967722 4.549502 5.291812 11 12 13 14 15 11 H 0.000000 12 C 2.157890 0.000000 13 H 3.049513 1.097702 0.000000 14 C 2.657589 1.526821 2.155914 0.000000 15 H 2.960483 2.174544 2.503756 1.096404 0.000000 16 H 2.455476 2.172183 3.072607 1.096150 1.771561 17 H 3.689648 2.178249 2.509813 1.095432 1.772139 18 H 2.610170 1.098099 1.763064 2.159446 3.076462 19 H 2.483779 2.829358 3.351186 4.134193 4.761628 20 H 3.333173 4.255919 4.383550 5.382250 5.390358 21 H 2.508160 4.158231 4.704721 5.074750 5.243186 22 H 5.506016 6.563901 6.672697 7.753698 7.804286 23 O 6.052102 7.022757 6.998493 8.120078 7.985430 24 C 6.843412 7.451550 7.224522 8.618848 8.453393 25 C 8.313941 9.000236 8.769818 10.146802 9.945694 26 H 9.055198 9.538123 9.193438 10.706911 10.484575 27 H 8.650699 9.436048 9.279109 10.639357 10.527531 28 H 8.519678 9.363363 9.182806 10.396455 10.106460 29 C 6.716830 7.103646 6.738238 8.137817 7.811027 30 H 5.779750 6.041853 5.654421 7.067563 6.748148 31 H 7.550198 7.691301 7.190640 8.743212 8.401562 32 H 6.969213 7.546232 7.248661 8.432552 7.995445 33 C 6.943260 7.243000 6.932878 8.574343 8.566921 34 H 6.074720 6.219703 5.892396 7.589949 7.641447 35 H 7.323082 7.751889 7.539954 9.128811 9.216183 36 H 7.777176 7.850950 7.407728 9.186878 9.149671 37 Br 4.443537 5.448257 6.024617 6.591825 7.208677 16 17 18 19 20 16 H 0.000000 17 H 1.773745 0.000000 18 H 2.528451 2.491764 0.000000 19 H 4.195189 4.836220 2.510594 0.000000 20 H 5.618762 6.323953 4.697414 3.049853 0.000000 21 H 4.961223 6.083937 4.435108 2.594847 1.763740 22 H 7.904853 8.684410 6.825217 4.675843 2.422448 23 O 8.369128 9.061960 7.467435 5.609461 2.812622 24 C 9.021740 9.475572 7.908575 6.226836 3.537192 25 C 10.529119 11.014656 9.453646 7.692764 5.009573 26 H 11.176349 11.516539 9.997899 8.363741 5.762953 27 H 10.954330 11.518874 9.789213 7.825096 5.342558 28 H 10.733660 11.310698 9.899932 8.189236 5.324625 29 C 8.659216 8.953172 7.728699 6.487938 3.701302 30 H 7.626002 7.865525 6.699450 5.642976 2.978695 31 H 9.359374 9.476978 8.307003 7.211510 4.617333 32 H 8.898023 9.298018 8.260976 7.075274 4.121608 33 C 9.041042 9.327718 7.529764 5.811213 3.728583 34 H 8.085388 8.306911 6.473993 4.852638 3.048429 35 H 9.510790 9.893106 7.917770 5.955789 4.148204 36 H 9.746458 9.868565 8.146629 6.617693 4.653661 37 Br 6.378781 7.326340 5.033938 2.675704 4.078655 21 22 23 24 25 21 H 0.000000 22 H 3.203426 0.000000 23 O 3.964377 1.418572 0.000000 24 C 5.007368 2.427794 1.388201 0.000000 25 C 6.340232 3.455492 2.403657 1.552695 0.000000 26 H 7.221006 4.391065 3.374333 2.230608 1.100009 27 H 6.493661 3.370225 2.684195 2.183624 1.097795 28 H 6.546345 3.872173 2.637026 2.181103 1.097405 29 C 5.339687 3.556580 2.402640 1.550940 2.517303 30 H 4.681152 3.536315 2.666981 2.181643 3.478008 31 H 6.318928 4.463700 3.371488 2.225356 2.792126 32 H 5.596700 3.988381 2.657166 2.183952 2.757674 33 C 5.230942 2.711167 2.453586 1.550958 2.509835 34 H 4.594491 2.708018 2.751369 2.196744 3.481479 35 H 5.400152 2.594073 2.734822 2.189698 2.762631 36 H 6.236865 3.805151 3.399600 2.211935 2.755269 37 Br 3.167696 4.315502 5.655640 6.508368 7.675442 26 27 28 29 30 26 H 0.000000 27 H 1.779301 0.000000 28 H 1.780718 1.771356 0.000000 29 C 2.781870 3.478161 2.771469 0.000000 30 H 3.801351 4.327308 3.768063 1.097057 0.000000 31 H 2.605176 3.799161 3.157126 1.099863 1.781928 32 H 3.112915 3.768818 2.557878 1.097682 1.769648 33 C 2.786346 2.749597 3.471048 2.513761 2.774206 34 H 3.798965 3.766854 4.335329 2.769418 2.578067 35 H 3.139110 2.546633 3.764791 3.479847 3.779970 36 H 2.577453 3.096728 3.771766 2.768414 3.143646 37 Br 8.487001 7.436824 8.185947 7.326890 6.801392 31 32 33 34 35 31 H 0.000000 32 H 1.778327 0.000000 33 C 2.770149 3.476359 0.000000 34 H 3.111363 3.785039 1.097147 0.000000 35 H 3.787111 4.333304 1.097271 1.773519 0.000000 36 H 2.570286 3.773887 1.098770 1.772136 1.774891 37 Br 8.143390 7.883130 6.072865 5.425865 5.742277 36 37 36 H 0.000000 37 Br 7.021650 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.574496 0.204269 -0.495927 2 6 0 -0.001396 -1.082655 0.046587 3 6 0 1.094491 -1.681576 -0.669978 4 1 0 1.465811 -2.620825 -0.252604 5 1 0 0.903938 -1.775350 -1.746325 6 1 0 0.077009 -1.107483 1.132124 7 6 0 -1.666356 0.841486 0.357698 8 1 0 -1.223263 1.218250 1.290186 9 6 0 -2.374298 1.987899 -0.362240 10 1 0 -1.627905 2.712243 -0.716599 11 1 0 -2.886520 1.599249 -1.253336 12 6 0 -3.386848 2.706051 0.530242 13 1 0 -2.848701 3.319889 1.264103 14 6 0 -4.343201 3.590718 -0.265959 15 1 0 -3.796780 4.379108 -0.796964 16 1 0 -4.888410 3.000435 -1.011519 17 1 0 -5.077389 4.072390 0.388970 18 1 0 -3.959929 1.961194 1.098212 19 1 0 -2.386077 0.061550 0.631922 20 1 0 0.295200 0.877610 -0.570744 21 1 0 -0.936186 0.044915 -1.520000 22 1 0 2.023759 -0.817685 -0.650184 23 8 0 2.988077 0.171712 -0.971943 24 6 0 3.777007 0.717019 0.031717 25 6 0 5.258193 0.309613 -0.194047 26 1 0 5.948709 0.750782 0.539832 27 1 0 5.354963 -0.782573 -0.140020 28 1 0 5.576692 0.621622 -1.196796 29 6 0 3.681917 2.264282 -0.016740 30 1 0 2.640162 2.576593 0.127278 31 1 0 4.301243 2.758322 0.746188 32 1 0 4.001798 2.627726 -1.001875 33 6 0 3.364013 0.248753 1.451447 34 1 0 2.329321 0.537760 1.674201 35 1 0 3.431862 -0.843718 1.528298 36 1 0 4.005365 0.681658 2.231548 37 35 0 -1.874384 -2.510357 0.100081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4623492 0.2426376 0.1683656 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1110.3490754924 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.48D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003182 -0.000546 -0.003321 Ang= 0.53 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21999792. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1017. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1860 996. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1017. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2705 2570. Error on total polarization charges = 0.01067 SCF Done: E(RB3LYP) = -3080.64126846 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0067 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 0.000506495 -0.000032458 0.002776935 2 6 0.000231951 0.000175734 0.001287993 3 6 0.001404610 0.000807506 -0.002242904 4 1 -0.000503443 0.000012412 0.000203334 5 1 0.000116528 -0.000210899 0.001428191 6 1 0.000197525 0.000660074 0.000084260 7 6 0.001340540 0.001638408 -0.000658180 8 1 -0.001107810 0.000322451 0.000852171 9 6 -0.001525298 0.001791577 0.001255428 10 1 0.001416464 -0.000914375 -0.001327938 11 1 0.000858343 -0.000472975 0.000583530 12 6 0.000319363 -0.000605309 -0.001806198 13 1 -0.001732165 0.000420266 0.001325517 14 6 -0.001627527 0.000668276 -0.001597326 15 1 0.000382597 -0.000331306 -0.000829574 16 1 -0.000214151 -0.000593571 -0.000713309 17 1 -0.000263506 -0.000274252 -0.001253101 18 1 -0.000797673 -0.000310632 -0.000057832 19 1 -0.001085002 0.000683210 -0.002310958 20 1 0.001132948 -0.001199303 -0.000887220 21 1 0.000751732 0.000084255 0.000859269 22 1 -0.000361830 -0.000858210 0.000963651 23 8 -0.001524296 0.001195470 -0.001202457 24 6 0.000973230 -0.000489659 0.000898575 25 6 0.000087040 -0.000066628 0.000224433 26 1 -0.000014221 -0.000080172 -0.000042413 27 1 -0.000000238 0.000049899 -0.000089707 28 1 -0.000039626 0.000114541 -0.000125086 29 6 0.000479305 0.000018002 -0.000122140 30 1 -0.000546800 0.000360374 0.000010228 31 1 -0.000135839 -0.000071914 -0.000086997 32 1 0.000080024 -0.000298379 0.000132237 33 6 -0.000001604 -0.000079838 0.000058059 34 1 0.000029763 -0.000496650 -0.000363878 35 1 -0.000059023 -0.000259406 0.000015193 36 1 -0.000004011 0.000001401 0.000142306 37 35 0.001235605 -0.001357921 0.002615910 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776935 RMS 0.000906759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005646811 RMS 0.000987894 Search for a saddle point. Step number 3 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03722 -0.00102 0.00082 0.00116 0.00156 Eigenvalues --- 0.00318 0.00339 0.00385 0.00405 0.00417 Eigenvalues --- 0.00565 0.00841 0.01414 0.01823 0.02318 Eigenvalues --- 0.02770 0.03239 0.03405 0.03779 0.03991 Eigenvalues --- 0.04180 0.04256 0.04345 0.04365 0.04399 Eigenvalues --- 0.04535 0.04541 0.04584 0.04635 0.04657 Eigenvalues --- 0.04697 0.04733 0.04874 0.04906 0.04941 Eigenvalues --- 0.05273 0.05524 0.05768 0.06174 0.06283 Eigenvalues --- 0.06815 0.07100 0.07212 0.07515 0.08021 Eigenvalues --- 0.08571 0.09069 0.09732 0.10300 0.10957 Eigenvalues --- 0.11459 0.11636 0.11918 0.11957 0.12084 Eigenvalues --- 0.12409 0.12881 0.13159 0.13355 0.13806 Eigenvalues --- 0.14008 0.14260 0.14296 0.14696 0.15158 Eigenvalues --- 0.17047 0.17537 0.17997 0.19225 0.19500 Eigenvalues --- 0.22439 0.24171 0.24348 0.24985 0.25866 Eigenvalues --- 0.27562 0.31691 0.32696 0.32738 0.32826 Eigenvalues --- 0.32980 0.33037 0.33109 0.33271 0.33329 Eigenvalues --- 0.33373 0.33740 0.33898 0.33978 0.34037 Eigenvalues --- 0.34135 0.34228 0.34252 0.34357 0.34683 Eigenvalues --- 0.34808 0.34819 0.35189 0.35240 0.35408 Eigenvalues --- 0.35501 0.36423 0.39011 0.39573 0.40130 Eigenvectors required to have negative eigenvalues: R24 R7 R10 A70 A44 1 0.70297 -0.44740 -0.39446 -0.12769 0.12605 R5 D20 D22 A18 A43 1 0.11697 -0.10909 0.08842 0.08066 -0.07561 RFO step: Lambda0=7.968883063D-06 Lambda=-4.09872704D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.22880559 RMS(Int)= 0.02127611 Iteration 2 RMS(Cart)= 0.04701493 RMS(Int)= 0.00112547 Iteration 3 RMS(Cart)= 0.00145979 RMS(Int)= 0.00063064 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00063064 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85276 0.00098 0.00000 0.00706 0.00737 2.86012 R2 2.88261 0.00436 0.00000 0.01042 0.00993 2.89254 R3 2.08330 -0.00020 0.00000 0.00063 0.00063 2.08393 R4 2.07435 0.00006 0.00000 -0.00047 -0.00047 2.07388 R5 2.72090 -0.00010 0.00000 -0.00557 -0.00557 2.71534 R6 2.05725 0.00024 0.00000 0.00034 0.00034 2.05759 R7 4.45161 -0.00008 0.00000 0.01781 0.01735 4.46896 R8 2.06514 0.00022 0.00000 0.00129 0.00129 2.06644 R9 2.07322 -0.00026 0.00000 -0.00162 -0.00162 2.07159 R10 2.39797 -0.00140 0.00000 0.01106 0.01108 2.40905 R11 2.07682 0.00091 0.00000 0.00294 0.00294 2.07976 R12 2.88687 0.00433 0.00000 0.01069 0.01069 2.89755 R13 2.07138 0.00068 0.00000 0.00086 0.00110 2.07248 R14 2.07642 0.00087 0.00000 0.00349 0.00349 2.07991 R15 2.07653 0.00066 0.00000 0.00349 0.00349 2.08002 R16 2.88920 0.00565 0.00000 0.00339 0.00339 2.89258 R17 2.07436 0.00079 0.00000 0.00334 0.00334 2.07769 R18 2.88527 0.00424 0.00000 0.00998 0.00998 2.89526 R19 2.07511 0.00065 0.00000 0.00308 0.00308 2.07818 R20 2.07190 0.00059 0.00000 0.00145 0.00145 2.07336 R21 2.07142 0.00048 0.00000 0.00181 0.00181 2.07324 R22 2.07007 0.00075 0.00000 0.00151 0.00151 2.07157 R23 5.05635 0.00324 0.00000 0.22758 0.22799 5.28433 R24 2.68071 -0.00025 0.00000 -0.04101 -0.04103 2.63968 R25 2.62332 -0.00139 0.00000 -0.00052 -0.00052 2.62280 R26 2.93417 0.00002 0.00000 -0.00078 -0.00078 2.93339 R27 2.93085 0.00006 0.00000 -0.00030 -0.00030 2.93055 R28 2.93089 -0.00014 0.00000 -0.00346 -0.00346 2.92743 R29 2.07872 -0.00008 0.00000 -0.00085 -0.00085 2.07787 R30 2.07453 -0.00010 0.00000 -0.00132 -0.00132 2.07322 R31 2.07379 0.00001 0.00000 -0.00004 -0.00004 2.07376 R32 2.07314 0.00022 0.00000 0.00099 0.00099 2.07412 R33 2.07844 -0.00004 0.00000 -0.00048 -0.00048 2.07796 R34 2.07432 0.00002 0.00000 -0.00061 -0.00061 2.07371 R35 2.07331 0.00037 0.00000 0.00184 0.00184 2.07515 R36 2.07354 0.00013 0.00000 -0.00022 -0.00022 2.07332 R37 2.07638 0.00002 0.00000 -0.00081 -0.00081 2.07557 A1 2.01168 0.00085 0.00000 -0.00073 -0.00362 2.00806 A2 1.81891 0.00010 0.00000 0.02083 0.02059 1.83950 A3 1.91410 -0.00103 0.00000 -0.00253 -0.00044 1.91367 A4 1.92571 -0.00018 0.00000 -0.00854 -0.00691 1.91880 A5 1.92502 0.00060 0.00000 0.00327 0.00324 1.92826 A6 1.86011 -0.00047 0.00000 -0.01279 -0.01321 1.84690 A7 2.05409 0.00020 0.00000 0.00431 0.00439 2.05849 A8 1.98792 0.00021 0.00000 0.00730 0.00675 1.99466 A9 1.79567 -0.00031 0.00000 -0.00547 -0.00494 1.79072 A10 2.01744 -0.00043 0.00000 -0.01051 -0.01018 2.00726 A11 1.94374 0.00004 0.00000 -0.00763 -0.00712 1.93661 A12 1.59160 0.00033 0.00000 0.01293 0.01193 1.60352 A13 2.01092 -0.00005 0.00000 -0.00363 -0.00483 2.00609 A14 1.97318 0.00090 0.00000 0.01320 0.01364 1.98682 A15 1.84048 -0.00128 0.00000 -0.02632 -0.02677 1.81371 A16 1.93933 -0.00068 0.00000 -0.00849 -0.00795 1.93138 A17 1.90745 0.00015 0.00000 -0.01576 -0.01596 1.89149 A18 1.77286 0.00104 0.00000 0.04455 0.04488 1.81773 A19 1.90650 -0.00030 0.00000 -0.00726 -0.00802 1.89848 A20 1.96218 0.00261 0.00000 0.01759 0.01963 1.98181 A21 1.88888 -0.00136 0.00000 0.00492 0.00325 1.89213 A22 1.90650 -0.00079 0.00000 0.00421 0.00373 1.91023 A23 1.87170 0.00021 0.00000 -0.01063 -0.00932 1.86239 A24 1.92579 -0.00047 0.00000 -0.01021 -0.01086 1.91493 A25 1.90911 -0.00065 0.00000 0.01019 0.01019 1.91929 A26 1.91003 -0.00103 0.00000 -0.00286 -0.00283 1.90720 A27 1.96525 0.00283 0.00000 0.01216 0.01213 1.97738 A28 1.86322 -0.00013 0.00000 -0.00898 -0.00902 1.85421 A29 1.90549 -0.00071 0.00000 -0.00650 -0.00663 1.89886 A30 1.90794 -0.00046 0.00000 -0.00514 -0.00516 1.90278 A31 1.90524 -0.00077 0.00000 -0.00503 -0.00509 1.90015 A32 1.96339 0.00314 0.00000 0.01257 0.01255 1.97593 A33 1.90598 -0.00064 0.00000 -0.00273 -0.00276 1.90322 A34 1.90889 -0.00091 0.00000 0.00449 0.00449 1.91339 A35 1.86437 -0.00011 0.00000 -0.01018 -0.01021 1.85417 A36 1.91331 -0.00087 0.00000 -0.00035 -0.00034 1.91297 A37 1.93589 0.00062 0.00000 0.00468 0.00467 1.94056 A38 1.93287 0.00069 0.00000 0.00517 0.00516 1.93803 A39 1.94207 0.00119 0.00000 0.00345 0.00345 1.94552 A40 1.88146 -0.00075 0.00000 -0.00425 -0.00426 1.87720 A41 1.88326 -0.00091 0.00000 -0.00367 -0.00367 1.87958 A42 1.88607 -0.00098 0.00000 -0.00610 -0.00610 1.87996 A43 2.10440 0.00024 0.00000 -0.06025 -0.06177 2.04264 A44 2.09014 -0.00298 0.00000 -0.05638 -0.05638 2.03376 A45 1.91128 0.00018 0.00000 0.00136 0.00138 1.91266 A46 1.91182 0.00038 0.00000 0.00556 0.00552 1.91734 A47 1.97348 -0.00088 0.00000 -0.01177 -0.01177 1.96171 A48 1.89200 -0.00035 0.00000 0.00002 0.00003 1.89203 A49 1.88378 0.00052 0.00000 0.01051 0.01053 1.89431 A50 1.88965 0.00015 0.00000 -0.00533 -0.00535 1.88430 A51 1.97859 -0.00007 0.00000 -0.00465 -0.00465 1.97394 A52 1.91557 0.00006 0.00000 0.00198 0.00198 1.91754 A53 1.91253 -0.00007 0.00000 0.00249 0.00249 1.91502 A54 1.88688 0.00002 0.00000 0.00125 0.00125 1.88813 A55 1.88957 0.00000 0.00000 -0.00276 -0.00276 1.88680 A56 1.87785 0.00006 0.00000 0.00195 0.00194 1.87978 A57 1.91572 0.00019 0.00000 0.00115 0.00114 1.91686 A58 1.97352 0.00009 0.00000 -0.00096 -0.00097 1.97255 A59 1.91823 -0.00037 0.00000 -0.00655 -0.00655 1.91168 A60 1.89207 -0.00032 0.00000 -0.01201 -0.01202 1.88004 A61 1.87579 0.00021 0.00000 0.01242 0.01242 1.88821 A62 1.88569 0.00021 0.00000 0.00672 0.00672 1.89242 A63 1.93633 -0.00066 0.00000 -0.02003 -0.02005 1.91628 A64 1.92650 -0.00000 0.00000 0.00165 0.00161 1.92810 A65 1.95576 0.00030 0.00000 0.00537 0.00536 1.96112 A66 1.88216 0.00010 0.00000 0.00160 0.00155 1.88371 A67 1.87816 0.00029 0.00000 0.00710 0.00711 1.88527 A68 1.88226 -0.00002 0.00000 0.00494 0.00491 1.88717 A69 1.13074 0.00053 0.00000 -0.00748 -0.00875 1.12199 A70 3.14750 -0.00105 0.00000 -0.01016 -0.01029 3.13721 A71 3.41064 -0.00270 0.00000 -0.10316 -0.10359 3.30704 D1 -3.07006 0.00034 0.00000 0.07199 0.07140 -2.99866 D2 -0.62649 0.00012 0.00000 0.06926 0.06861 -0.55788 D3 1.06933 0.00041 0.00000 0.08337 0.08168 1.15101 D4 -0.95717 0.00067 0.00000 0.07556 0.07518 -0.88199 D5 1.48640 0.00045 0.00000 0.07283 0.07239 1.55879 D6 -3.10097 0.00074 0.00000 0.08694 0.08546 -3.01551 D7 1.02853 -0.00027 0.00000 0.07024 0.07018 1.09871 D8 -2.81109 -0.00049 0.00000 0.06752 0.06740 -2.74369 D9 -1.11527 -0.00020 0.00000 0.08162 0.08047 -1.03480 D10 1.20389 -0.00045 0.00000 -0.14672 -0.14817 1.05572 D11 -2.95996 0.00006 0.00000 -0.13481 -0.13601 -3.09598 D12 -0.82850 0.00021 0.00000 -0.13287 -0.13458 -0.96308 D13 -0.84994 -0.00100 0.00000 -0.16692 -0.16729 -1.01723 D14 1.26939 -0.00049 0.00000 -0.15501 -0.15513 1.11426 D15 -2.88233 -0.00035 0.00000 -0.15307 -0.15370 -3.03603 D16 -2.90036 -0.00067 0.00000 -0.14800 -0.14890 -3.04926 D17 -0.78103 -0.00016 0.00000 -0.13609 -0.13674 -0.91777 D18 1.35043 -0.00001 0.00000 -0.13415 -0.13531 1.21513 D19 -3.12284 0.00015 0.00000 0.02079 0.02018 -3.10266 D20 -0.86637 -0.00002 0.00000 0.01773 0.01716 -0.84921 D21 1.05553 0.00090 0.00000 0.06149 0.06105 1.11658 D22 0.72833 0.00011 0.00000 0.01648 0.01631 0.74464 D23 2.98480 -0.00006 0.00000 0.01342 0.01330 2.99810 D24 -1.37649 0.00086 0.00000 0.05718 0.05718 -1.31931 D25 -1.05623 -0.00009 0.00000 0.01042 0.01098 -1.04525 D26 1.20024 -0.00026 0.00000 0.00735 0.00797 1.20820 D27 3.12213 0.00066 0.00000 0.05111 0.05185 -3.10920 D28 -0.60462 -0.00009 0.00000 -0.00222 -0.00108 -0.60570 D29 -2.82065 -0.00014 0.00000 0.00056 0.00090 -2.81975 D30 1.40011 0.00017 0.00000 0.00800 0.00836 1.40847 D31 1.20496 -0.00032 0.00000 0.05762 0.05915 1.26410 D32 -1.04642 0.00149 0.00000 0.12824 0.12667 -0.91975 D33 -3.05642 0.00104 0.00000 0.09798 0.09802 -2.95840 D34 -0.93484 0.00013 0.00000 -0.00881 -0.00928 -0.94411 D35 1.10073 -0.00099 0.00000 -0.01544 -0.01596 1.08477 D36 -3.05676 -0.00040 0.00000 -0.01584 -0.01639 -3.07314 D37 1.18450 0.00092 0.00000 -0.00345 -0.00365 1.18085 D38 -3.06312 -0.00020 0.00000 -0.01008 -0.01033 -3.07345 D39 -0.93742 0.00039 0.00000 -0.01048 -0.01076 -0.94818 D40 -3.04525 0.00043 0.00000 -0.01987 -0.01907 -3.06432 D41 -1.00968 -0.00070 0.00000 -0.02650 -0.02576 -1.03543 D42 1.11602 -0.00010 0.00000 -0.02691 -0.02619 1.08983 D43 0.14905 -0.00065 0.00000 0.11075 0.10788 0.25693 D44 -1.90576 0.00029 0.00000 0.12240 0.12056 -1.78520 D45 2.30266 0.00139 0.00000 0.12936 0.12746 2.43012 D46 1.28153 -0.00099 0.00000 -0.27157 -0.27156 1.00998 D47 -2.87936 -0.00060 0.00000 -0.26105 -0.26107 -3.14043 D48 -0.75094 -0.00006 0.00000 -0.25500 -0.25503 -1.00597 D49 -0.84244 -0.00154 0.00000 -0.28803 -0.28798 -1.13042 D50 1.27985 -0.00115 0.00000 -0.27752 -0.27749 1.00236 D51 -2.87491 -0.00062 0.00000 -0.27147 -0.27145 3.13682 D52 -2.87477 -0.00073 0.00000 -0.27069 -0.27070 3.13771 D53 -0.75248 -0.00034 0.00000 -0.26018 -0.26021 -1.01269 D54 1.37594 0.00020 0.00000 -0.25413 -0.25417 1.12177 D55 -1.07363 0.00027 0.00000 0.02441 0.02440 -1.04923 D56 1.01469 0.00019 0.00000 0.02553 0.02552 1.04021 D57 3.11289 0.00021 0.00000 0.02359 0.02358 3.13647 D58 1.04658 0.00075 0.00000 0.02954 0.02956 1.07615 D59 3.13490 0.00066 0.00000 0.03066 0.03068 -3.11760 D60 -1.05009 0.00068 0.00000 0.02872 0.02874 -1.02134 D61 3.08530 -0.00041 0.00000 0.01965 0.01963 3.10493 D62 -1.10957 -0.00050 0.00000 0.02076 0.02076 -1.08881 D63 0.98863 -0.00047 0.00000 0.01883 0.01881 1.00744 D64 0.30797 0.00036 0.00000 -0.07141 -0.07000 0.23797 D65 1.98951 0.00005 0.00000 0.15641 0.15640 2.14591 D66 -2.22093 -0.00004 0.00000 0.16059 0.16060 -2.06033 D67 -0.11178 -0.00016 0.00000 0.14986 0.14985 0.03806 D68 3.09131 0.00033 0.00000 0.01551 0.01549 3.10680 D69 -1.08017 0.00035 0.00000 0.01538 0.01536 -1.06481 D70 0.97832 0.00042 0.00000 0.02040 0.02039 0.99871 D71 1.00632 -0.00003 0.00000 0.00797 0.00798 1.01430 D72 3.11804 -0.00001 0.00000 0.00784 0.00784 3.12588 D73 -1.10666 0.00006 0.00000 0.01286 0.01287 -1.09378 D74 -1.03675 -0.00030 0.00000 0.00859 0.00860 -1.02816 D75 1.07496 -0.00029 0.00000 0.00846 0.00846 1.08342 D76 3.13345 -0.00021 0.00000 0.01349 0.01349 -3.13624 D77 1.04387 -0.00007 0.00000 0.05962 0.05960 1.10347 D78 -3.12428 -0.00029 0.00000 0.04441 0.04440 -3.07988 D79 -1.01561 -0.00021 0.00000 0.04770 0.04769 -0.96792 D80 3.12851 0.00016 0.00000 0.06453 0.06453 -3.09015 D81 -1.03964 -0.00005 0.00000 0.04931 0.04933 -0.99031 D82 1.06903 0.00002 0.00000 0.05261 0.05261 1.12165 D83 -1.11537 0.00068 0.00000 0.07410 0.07410 -1.04127 D84 0.99967 0.00046 0.00000 0.05889 0.05890 1.05857 D85 3.10834 0.00053 0.00000 0.06218 0.06219 -3.11266 D86 -1.05235 0.00012 0.00000 -0.00973 -0.00979 -1.06214 D87 1.03297 -0.00018 0.00000 -0.01953 -0.01956 1.01341 D88 3.13112 0.00000 0.00000 -0.00856 -0.00858 3.12254 D89 3.11393 0.00009 0.00000 -0.01125 -0.01126 3.10267 D90 -1.08393 -0.00021 0.00000 -0.02105 -0.02104 -1.10496 D91 1.01422 -0.00003 0.00000 -0.01008 -0.01006 1.00416 D92 1.06933 0.00014 0.00000 -0.01408 -0.01407 1.05526 D93 -3.12853 -0.00016 0.00000 -0.02388 -0.02384 3.13081 D94 -1.03038 0.00002 0.00000 -0.01290 -0.01287 -1.04324 Item Value Threshold Converged? Maximum Force 0.005647 0.000450 NO RMS Force 0.000988 0.000300 NO Maximum Displacement 0.937151 0.001800 NO RMS Displacement 0.257254 0.001200 NO Predicted change in Energy=-4.357997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009080 -0.287638 0.273225 2 6 0 -0.028105 -0.028125 1.763859 3 6 0 1.223699 0.052676 2.464662 4 1 0 1.138779 0.203348 3.544409 5 1 0 1.910094 -0.772592 2.242095 6 1 0 -0.776598 0.699627 2.073184 7 6 0 -1.340076 -0.166795 -0.439600 8 1 0 -1.719934 0.857665 -0.307595 9 6 0 -1.274589 -0.498248 -1.935234 10 1 0 -0.501526 0.115117 -2.422638 11 1 0 -0.961452 -1.545839 -2.061856 12 6 0 -2.604809 -0.283897 -2.661580 13 1 0 -2.917213 0.762030 -2.530173 14 6 0 -2.537663 -0.617176 -4.155488 15 1 0 -1.797332 0.009245 -4.668609 16 1 0 -2.251106 -1.664430 -4.312945 17 1 0 -3.505247 -0.458788 -4.645809 18 1 0 -3.379410 -0.898884 -2.180766 19 1 0 -2.054912 -0.834456 0.056396 20 1 0 0.717746 0.452048 -0.135130 21 1 0 0.458345 -1.270270 0.080888 22 1 0 1.792366 1.075772 1.959640 23 8 0 2.542743 2.054599 1.303855 24 6 0 2.156957 3.372031 1.508514 25 6 0 3.353190 4.182441 2.075826 26 1 0 3.120298 5.246298 2.227491 27 1 0 3.666610 3.759981 3.038594 28 1 0 4.205769 4.114624 1.388248 29 6 0 1.727689 4.010408 0.161993 30 1 0 0.848363 3.486845 -0.234674 31 1 0 1.469841 5.075400 0.253895 32 1 0 2.542294 3.912362 -0.566708 33 6 0 0.968468 3.492642 2.494790 34 1 0 0.096688 2.958827 2.093657 35 1 0 1.224942 3.041992 3.461683 36 1 0 0.676044 4.536549 2.671151 37 35 0 -1.333426 -1.828458 2.568564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513512 0.000000 3 C 2.528539 1.436895 0.000000 4 H 3.495415 2.141391 1.093511 0.000000 5 H 2.779475 2.130623 1.096240 1.800946 0.000000 6 H 2.198143 1.088828 2.138455 2.465657 3.068269 7 C 1.530668 2.568215 3.880187 4.706809 4.257003 8 H 2.153732 2.817416 4.122911 4.841313 4.726073 9 C 2.563095 3.931670 5.089602 6.028521 5.259994 10 H 2.773194 4.215614 5.183242 6.189025 5.325755 11 H 2.824465 4.220271 5.274419 6.237053 5.231412 12 C 3.930078 5.127313 6.406958 7.264032 6.683501 13 H 4.186172 5.235457 6.526769 7.325554 6.959346 14 C 5.119374 6.456278 7.643489 8.571925 7.793315 15 H 5.270008 6.671447 7.746745 8.724224 7.881249 16 H 5.294993 6.674337 7.807604 8.758877 7.815337 17 H 6.047866 7.304781 8.554725 9.438488 8.767417 18 H 4.228187 5.248765 6.608637 7.376081 6.896122 19 H 2.146180 2.770117 4.163657 4.841790 4.527955 20 H 1.102767 2.095953 2.678508 3.711890 2.927906 21 H 1.097451 2.147545 2.831666 3.824985 2.650673 22 H 2.807666 2.137997 1.274816 1.923484 1.873524 23 O 3.601071 3.340449 2.663652 3.227743 3.045250 24 C 4.419557 4.049785 3.578171 3.901552 4.216276 25 C 5.866349 5.409191 4.662712 4.784719 5.163578 26 H 6.642535 6.160108 5.534170 5.576023 6.139369 27 H 6.116209 5.442942 4.476753 4.392655 4.925848 28 H 6.183476 5.935414 5.152749 5.417890 5.466631 29 C 4.630247 4.685994 4.606510 5.126525 5.218926 30 H 3.899881 4.137311 4.384154 5.014695 5.040284 31 H 5.558450 5.528996 5.493253 5.888461 6.192397 32 H 4.976210 5.250327 5.081838 5.712086 5.498896 33 C 4.488462 3.731383 3.449553 3.456901 4.375242 34 H 3.723060 3.007693 3.139030 3.283793 4.151381 35 H 4.767705 3.725366 3.151199 2.841156 4.062989 36 H 5.428413 4.706937 4.521911 4.444473 5.467536 37 Br 3.073276 2.364870 3.176216 3.345491 3.426639 6 7 8 9 10 6 H 0.000000 7 C 2.717035 0.000000 8 H 2.565730 1.100562 0.000000 9 C 4.213112 1.533320 2.164726 0.000000 10 H 4.541996 2.171423 2.551333 1.100639 0.000000 11 H 4.709017 2.162598 3.070758 1.100698 1.760815 12 C 5.169880 2.559386 2.761777 1.530689 2.154090 13 H 5.077108 2.778592 2.526356 2.154174 2.503119 14 C 6.605427 3.929997 4.201204 2.557152 2.772161 15 H 6.853488 4.257298 4.443450 2.828807 2.595131 16 H 6.967466 4.251551 4.762975 2.822601 3.130667 17 H 7.343862 4.739769 4.872421 3.510642 3.780766 18 H 5.236980 2.779658 3.057465 2.156633 3.060869 19 H 2.838121 1.096711 1.762944 2.165301 3.075761 20 H 2.677874 2.170322 2.477207 2.848304 2.613970 21 H 3.061833 2.173219 3.069842 2.768362 3.017995 22 H 2.598837 4.136728 4.186189 5.201326 5.038765 23 O 3.666857 4.801094 4.711670 5.619675 5.188055 24 C 4.008284 5.343002 4.964934 6.214013 5.755777 25 C 5.402329 6.875316 6.517011 7.708034 7.185969 26 H 5.990144 7.503991 7.008182 8.345245 7.814751 27 H 5.480865 7.251504 6.973900 8.202861 7.777110 28 H 6.079089 7.240716 6.971199 7.896736 7.257929 29 C 4.570052 5.217482 4.695360 5.808615 5.179093 30 H 3.966773 4.263841 3.676146 4.824913 4.240039 31 H 5.244396 5.988086 5.317821 6.587088 5.971141 32 H 5.320315 5.632804 5.250229 5.991239 5.208492 33 C 3.320232 5.227954 4.692971 6.370527 6.144075 34 H 2.422195 4.272142 3.671649 5.483040 5.370425 35 H 3.379462 5.665301 5.258425 6.921536 6.795036 36 H 4.146047 5.988569 5.305453 7.097389 6.847074 37 Br 2.635654 3.436599 3.954356 4.696500 5.420482 11 12 13 14 15 11 H 0.000000 12 C 2.157032 0.000000 13 H 3.061141 1.099467 0.000000 14 C 2.780315 1.532104 2.165159 0.000000 15 H 3.148355 2.183143 2.528582 1.097172 0.000000 16 H 2.597051 2.181280 3.083777 1.097109 1.770197 17 H 3.785417 2.185987 2.512388 1.096230 1.771030 18 H 2.505836 1.099727 1.759076 2.165046 3.084969 19 H 2.487712 2.827171 3.159537 4.245024 4.806646 20 H 3.243999 4.238388 4.364086 5.282443 5.203280 21 H 2.585172 4.228117 4.726762 5.229673 5.411373 22 H 5.534328 6.522232 6.514368 7.681797 7.612955 23 O 6.047358 6.905832 6.795706 7.921700 7.660943 24 C 6.830626 7.309576 6.990729 8.368640 8.068554 25 C 8.279477 8.825471 8.498965 9.826889 9.456789 26 H 9.010677 9.341462 8.899189 10.350617 9.958213 27 H 8.693979 9.390188 9.129381 10.459795 10.164824 28 H 8.405012 9.062674 8.793792 9.929593 9.464506 29 C 6.561163 6.721916 6.274937 7.632064 7.195123 30 H 5.651719 5.659749 5.183965 6.609156 6.225205 31 H 7.423927 7.336540 6.752957 8.240641 7.782762 32 H 6.656099 6.963458 6.601970 7.694285 7.133882 33 C 7.062146 7.322479 6.914117 8.567949 8.431962 34 H 6.219321 6.358115 5.940481 7.666773 7.616796 35 H 7.505863 7.951281 7.632694 9.250297 9.188761 36 H 7.878971 7.901817 7.362898 9.137385 8.971407 37 Br 4.653925 5.599686 5.934318 6.937597 7.481244 16 17 18 19 20 16 H 0.000000 17 H 1.771225 0.000000 18 H 2.530873 2.507181 0.000000 19 H 4.451796 4.935112 2.600642 0.000000 20 H 5.545061 6.245759 4.774550 3.062582 0.000000 21 H 5.177090 6.221754 4.470053 2.550882 1.755087 22 H 7.950075 8.605319 6.912995 4.698176 2.435549 23 O 8.268047 8.848377 7.479140 5.571465 2.823023 24 C 8.870532 9.198446 7.905875 6.127235 3.646806 25 C 10.315544 10.665812 9.448087 7.648198 5.074419 26 H 10.926456 11.121515 9.972071 8.274782 5.859954 27 H 10.885253 11.326234 9.929408 7.920743 5.450756 28 H 10.372671 10.806743 9.767705 8.090942 5.282182 29 C 8.249828 8.394777 7.461376 6.147514 3.710821 30 H 7.264615 7.347111 6.394994 5.214150 3.039237 31 H 8.951356 8.909872 8.070618 6.883987 4.700252 32 H 8.252975 8.504044 7.798709 6.637383 3.935608 33 C 9.127229 9.306776 7.749217 5.814668 4.027971 34 H 8.242038 8.371047 6.725763 4.813399 3.411325 35 H 9.730270 10.018062 8.280567 6.113940 4.461179 36 H 9.787643 9.796657 8.338570 6.568315 4.955815 37 Br 6.944364 7.657673 5.254169 2.796349 4.088761 21 22 23 24 25 21 H 0.000000 22 H 3.288348 0.000000 23 O 4.110366 1.396861 0.000000 24 C 5.145323 2.368384 1.387928 0.000000 25 C 6.487832 3.478659 2.404263 1.552283 0.000000 26 H 7.359317 4.385024 3.372479 2.226619 1.099560 27 H 6.659160 3.447015 2.679687 2.184194 1.097099 28 H 6.689503 3.922451 2.648864 2.182553 1.097384 29 C 5.431700 3.442064 2.406938 1.550779 2.516865 30 H 4.783496 3.394028 2.699875 2.182729 3.477992 31 H 6.428109 4.360116 3.373244 2.224334 2.768360 32 H 5.623335 3.871831 2.636341 2.178759 2.777316 33 C 5.363998 2.608918 2.442261 1.549127 2.517589 34 H 4.697583 2.537553 2.724812 2.181247 3.478844 35 H 5.532905 2.538527 2.714362 2.189165 2.784001 36 H 6.362075 3.705321 3.393250 2.213805 2.765306 37 Br 3.116175 4.309979 5.630480 6.352288 7.637937 26 27 28 29 30 26 H 0.000000 27 H 1.779180 0.000000 28 H 1.778556 1.772034 0.000000 29 C 2.780839 3.478069 2.766847 0.000000 30 H 3.784128 4.327979 3.781555 1.097578 0.000000 31 H 2.578429 3.782945 3.113704 1.099609 1.774385 32 H 3.149766 3.779618 2.574862 1.097360 1.777840 33 C 2.788751 2.765351 3.477271 2.507278 2.732112 34 H 3.793765 3.778769 4.326432 2.738123 2.502987 35 H 3.158254 2.579972 3.786158 3.475419 3.742026 36 H 2.583594 3.111521 3.779262 2.771040 3.094414 37 Br 8.366849 7.513451 8.209509 7.018145 6.393026 31 32 33 34 35 31 H 0.000000 32 H 1.782191 0.000000 33 C 2.788926 3.467834 0.000000 34 H 3.122524 3.737347 1.098120 0.000000 35 H 3.805867 4.326765 1.097153 1.775209 0.000000 36 H 2.600693 3.788962 1.098343 1.777178 1.777620 37 Br 7.802516 7.603167 5.798126 5.018850 5.573526 36 37 36 H 0.000000 37 Br 6.675463 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.673021 0.124551 -0.673196 2 6 0 0.048682 -1.062746 -0.073039 3 6 0 1.158580 -1.614009 -0.800296 4 1 0 1.619614 -2.493022 -0.341440 5 1 0 0.946657 -1.797245 -1.860134 6 1 0 0.188661 -1.003528 1.005129 7 6 0 -1.712242 0.780423 0.239381 8 1 0 -1.207221 1.144585 1.146893 9 6 0 -2.466754 1.938429 -0.424548 10 1 0 -1.751362 2.675261 -0.820400 11 1 0 -3.027352 1.557118 -1.291651 12 6 0 -3.435921 2.651136 0.521905 13 1 0 -2.874161 3.027463 1.388872 14 6 0 -4.189967 3.806789 -0.143845 15 1 0 -3.496151 4.571761 -0.514284 16 1 0 -4.778837 3.452185 -0.998910 17 1 0 -4.878731 4.292969 0.556835 18 1 0 -4.155896 1.919291 0.916160 19 1 0 -2.424480 0.011386 0.561987 20 1 0 0.117574 0.850746 -0.925577 21 1 0 -1.129108 -0.165199 -1.628408 22 1 0 2.016047 -0.670740 -0.812525 23 8 0 2.900266 0.387748 -1.033839 24 6 0 3.627653 0.827523 0.063362 25 6 0 5.145547 0.740072 -0.249582 26 1 0 5.777204 1.108800 0.571442 27 1 0 5.424476 -0.300874 -0.455146 28 1 0 5.373335 1.329938 -1.146478 29 6 0 3.275432 2.306219 0.370465 30 1 0 2.216281 2.386994 0.646788 31 1 0 3.869329 2.727495 1.194451 32 1 0 3.443158 2.917032 -0.525624 33 6 0 3.338388 -0.006755 1.336193 34 1 0 2.275338 0.073218 1.599625 35 1 0 3.563984 -1.065950 1.160244 36 1 0 3.928522 0.329517 2.199339 37 35 0 -1.683922 -2.655171 0.161221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4286436 0.2591727 0.1716532 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1112.8116902654 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.48D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999752 -0.014688 -0.000918 -0.016713 Ang= -2.55 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21386700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1325. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2668 2667. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1325. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1910 1237. Error on total polarization charges = 0.01069 SCF Done: E(RB3LYP) = -3080.64317923 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0068 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 -0.000288323 -0.000809080 -0.000636427 2 6 0.001879973 -0.000488647 -0.000326740 3 6 -0.000189217 -0.001815860 0.000322669 4 1 -0.000418984 0.000559614 -0.000362496 5 1 0.000425224 0.000339723 -0.000207382 6 1 -0.000537612 -0.000544598 -0.000325443 7 6 0.000024086 0.000294316 -0.000705033 8 1 -0.000366068 -0.000133440 -0.000325279 9 6 0.001232579 -0.000035012 0.000075621 10 1 0.000490396 -0.000089990 0.000651185 11 1 0.000645641 0.000375740 0.000125673 12 6 -0.001072086 0.000047948 -0.000041034 13 1 -0.000597769 -0.000132321 -0.000413700 14 6 -0.000435579 -0.000004294 0.000138334 15 1 0.000078703 -0.000000233 0.000080377 16 1 0.000001798 -0.000053612 -0.000137616 17 1 -0.000048363 -0.000007338 -0.000092644 18 1 -0.000224691 0.000332448 -0.000365637 19 1 -0.000411992 0.000478314 -0.000672650 20 1 -0.000611163 0.000826005 0.001697391 21 1 0.000006502 -0.000271425 0.000803218 22 1 0.001021227 0.001440225 -0.000176857 23 8 -0.000241598 -0.001321452 -0.001325774 24 6 0.000279064 0.000892669 0.000411198 25 6 -0.000368658 -0.000215350 -0.000208153 26 1 -0.000117609 0.000040589 0.000095240 27 1 0.000189766 -0.000206957 0.000319230 28 1 0.000179627 -0.000246817 -0.000053706 29 6 0.000079755 0.000107989 0.000371779 30 1 0.000602740 -0.000238895 -0.000711585 31 1 0.000486221 0.000298931 -0.000039161 32 1 -0.000573453 0.000178787 -0.000238228 33 6 -0.000397825 -0.000241624 -0.000222062 34 1 -0.000091707 0.000845115 0.001310756 35 1 -0.000159909 0.000202131 -0.000043611 36 1 -0.000127327 0.000043305 -0.000101112 37 35 -0.000343368 -0.000446905 0.001329657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001879973 RMS 0.000573269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004127488 RMS 0.000675355 Search for a saddle point. Step number 4 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03723 0.00039 0.00107 0.00140 0.00225 Eigenvalues --- 0.00336 0.00341 0.00400 0.00411 0.00425 Eigenvalues --- 0.00565 0.00849 0.01412 0.01810 0.02332 Eigenvalues --- 0.02770 0.03238 0.03431 0.03773 0.03990 Eigenvalues --- 0.04178 0.04255 0.04345 0.04363 0.04399 Eigenvalues --- 0.04531 0.04543 0.04586 0.04636 0.04659 Eigenvalues --- 0.04695 0.04732 0.04874 0.04906 0.04940 Eigenvalues --- 0.05280 0.05527 0.05778 0.06177 0.06288 Eigenvalues --- 0.06809 0.07103 0.07219 0.07520 0.08029 Eigenvalues --- 0.08555 0.09098 0.09748 0.10306 0.10944 Eigenvalues --- 0.11468 0.11640 0.11916 0.11957 0.12079 Eigenvalues --- 0.12409 0.12903 0.13148 0.13378 0.13803 Eigenvalues --- 0.13978 0.14260 0.14302 0.14716 0.15156 Eigenvalues --- 0.17044 0.17538 0.18010 0.19244 0.19476 Eigenvalues --- 0.22428 0.24173 0.24357 0.24981 0.25866 Eigenvalues --- 0.27572 0.31665 0.32676 0.32738 0.32826 Eigenvalues --- 0.32981 0.33037 0.33108 0.33271 0.33330 Eigenvalues --- 0.33375 0.33744 0.33898 0.33980 0.34036 Eigenvalues --- 0.34137 0.34227 0.34251 0.34357 0.34682 Eigenvalues --- 0.34809 0.34820 0.35189 0.35239 0.35408 Eigenvalues --- 0.35500 0.36418 0.39015 0.39569 0.40150 Eigenvectors required to have negative eigenvalues: R24 R7 R10 A44 A70 1 0.70344 -0.44831 -0.39464 0.12668 -0.12655 R5 D20 D22 A18 A43 1 0.11701 -0.11011 0.08899 0.07831 -0.07422 RFO step: Lambda0=1.353352728D-05 Lambda=-1.35721600D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11606912 RMS(Int)= 0.00512137 Iteration 2 RMS(Cart)= 0.01206170 RMS(Int)= 0.00019397 Iteration 3 RMS(Cart)= 0.00007760 RMS(Int)= 0.00019048 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86012 -0.00168 0.00000 -0.00120 -0.00109 2.85903 R2 2.89254 0.00049 0.00000 -0.00257 -0.00278 2.88976 R3 2.08393 -0.00046 0.00000 -0.00018 -0.00018 2.08375 R4 2.07388 0.00011 0.00000 0.00065 0.00065 2.07454 R5 2.71534 0.00004 0.00000 0.00285 0.00285 2.71819 R6 2.05759 -0.00009 0.00000 0.00046 0.00046 2.05804 R7 4.46896 0.00035 0.00000 -0.01259 -0.01259 4.45636 R8 2.06644 -0.00025 0.00000 -0.00072 -0.00072 2.06571 R9 2.07159 0.00005 0.00000 -0.00023 -0.00023 2.07137 R10 2.40905 0.00183 0.00000 -0.00225 -0.00225 2.40680 R11 2.07976 -0.00004 0.00000 0.00005 0.00005 2.07981 R12 2.89755 -0.00007 0.00000 -0.00060 -0.00060 2.89695 R13 2.07248 0.00039 0.00000 0.00019 0.00015 2.07263 R14 2.07991 0.00001 0.00000 -0.00022 -0.00022 2.07968 R15 2.08002 -0.00018 0.00000 -0.00047 -0.00047 2.07955 R16 2.89258 0.00237 0.00000 0.00322 0.00322 2.89580 R17 2.07769 -0.00001 0.00000 -0.00012 -0.00012 2.07757 R18 2.89526 0.00003 0.00000 -0.00066 -0.00066 2.89459 R19 2.07818 -0.00019 0.00000 -0.00057 -0.00057 2.07761 R20 2.07336 0.00002 0.00000 0.00000 0.00000 2.07336 R21 2.07324 0.00008 0.00000 0.00026 0.00026 2.07350 R22 2.07157 0.00008 0.00000 0.00011 0.00011 2.07168 R23 5.28433 0.00150 0.00000 0.05770 0.05777 5.34210 R24 2.63968 0.00013 0.00000 0.01357 0.01357 2.65326 R25 2.62280 0.00162 0.00000 0.00108 0.00108 2.62388 R26 2.93339 -0.00037 0.00000 0.00046 0.00046 2.93385 R27 2.93055 0.00052 0.00000 -0.00018 -0.00018 2.93036 R28 2.92743 0.00129 0.00000 0.00360 0.00360 2.93103 R29 2.07787 0.00009 0.00000 0.00027 0.00027 2.07813 R30 2.07322 0.00041 0.00000 0.00106 0.00106 2.07428 R31 2.07376 0.00018 0.00000 0.00035 0.00035 2.07410 R32 2.07412 -0.00011 0.00000 0.00056 0.00056 2.07468 R33 2.07796 0.00018 0.00000 0.00036 0.00036 2.07832 R34 2.07371 -0.00029 0.00000 -0.00028 -0.00028 2.07343 R35 2.07515 -0.00081 0.00000 -0.00190 -0.00190 2.07324 R36 2.07332 -0.00016 0.00000 -0.00010 -0.00010 2.07322 R37 2.07557 0.00006 0.00000 0.00079 0.00079 2.07636 A1 2.00806 0.00127 0.00000 0.01002 0.00931 2.01737 A2 1.83950 -0.00156 0.00000 -0.02737 -0.02736 1.81214 A3 1.91367 -0.00068 0.00000 0.00009 0.00051 1.91418 A4 1.91880 0.00026 0.00000 0.00730 0.00783 1.92663 A5 1.92826 -0.00008 0.00000 0.00054 0.00042 1.92868 A6 1.84690 0.00069 0.00000 0.00836 0.00819 1.85509 A7 2.05849 -0.00082 0.00000 -0.00511 -0.00523 2.05325 A8 1.99466 -0.00036 0.00000 -0.00788 -0.00787 1.98679 A9 1.79072 0.00016 0.00000 0.01721 0.01715 1.80788 A10 2.00726 0.00100 0.00000 0.00403 0.00402 2.01129 A11 1.93661 0.00066 0.00000 0.00366 0.00398 1.94059 A12 1.60352 -0.00053 0.00000 -0.00925 -0.00948 1.59405 A13 2.00609 -0.00032 0.00000 -0.00496 -0.00502 2.00107 A14 1.98682 -0.00041 0.00000 0.00506 0.00498 1.99180 A15 1.81371 0.00153 0.00000 0.00149 0.00146 1.81518 A16 1.93138 0.00055 0.00000 0.00588 0.00598 1.93737 A17 1.89149 -0.00037 0.00000 0.00433 0.00437 1.89587 A18 1.81773 -0.00101 0.00000 -0.01312 -0.01306 1.80467 A19 1.89848 0.00067 0.00000 0.00238 0.00232 1.90081 A20 1.98181 -0.00070 0.00000 -0.00051 0.00009 1.98190 A21 1.89213 -0.00043 0.00000 0.00090 0.00005 1.89218 A22 1.91023 -0.00019 0.00000 -0.00434 -0.00454 1.90569 A23 1.86239 -0.00034 0.00000 -0.00376 -0.00340 1.85899 A24 1.91493 0.00100 0.00000 0.00514 0.00526 1.92019 A25 1.91929 -0.00064 0.00000 -0.00590 -0.00590 1.91339 A26 1.90720 -0.00022 0.00000 0.00103 0.00103 1.90823 A27 1.97738 0.00032 0.00000 -0.00050 -0.00050 1.97688 A28 1.85421 -0.00015 0.00000 -0.00271 -0.00272 1.85148 A29 1.89886 0.00058 0.00000 0.00710 0.00710 1.90596 A30 1.90278 0.00008 0.00000 0.00089 0.00088 1.90367 A31 1.90015 0.00046 0.00000 0.00655 0.00655 1.90670 A32 1.97593 0.00003 0.00000 -0.00092 -0.00092 1.97502 A33 1.90322 0.00026 0.00000 0.00115 0.00115 1.90437 A34 1.91339 -0.00035 0.00000 -0.00253 -0.00254 1.91085 A35 1.85417 -0.00016 0.00000 -0.00178 -0.00179 1.85237 A36 1.91297 -0.00024 0.00000 -0.00247 -0.00247 1.91050 A37 1.94056 -0.00018 0.00000 -0.00079 -0.00079 1.93976 A38 1.93803 0.00019 0.00000 0.00105 0.00105 1.93908 A39 1.94552 0.00011 0.00000 -0.00005 -0.00005 1.94547 A40 1.87720 -0.00004 0.00000 -0.00049 -0.00049 1.87672 A41 1.87958 0.00003 0.00000 0.00050 0.00050 1.88008 A42 1.87996 -0.00011 0.00000 -0.00024 -0.00024 1.87973 A43 2.04264 -0.00021 0.00000 -0.01785 -0.01906 2.02358 A44 2.03376 0.00413 0.00000 0.02632 0.02632 2.06007 A45 1.91266 -0.00066 0.00000 0.00221 0.00221 1.91487 A46 1.91734 -0.00020 0.00000 -0.00379 -0.00380 1.91354 A47 1.96171 0.00113 0.00000 0.00183 0.00184 1.96355 A48 1.89203 0.00021 0.00000 -0.00091 -0.00089 1.89114 A49 1.89431 -0.00074 0.00000 -0.00675 -0.00675 1.88756 A50 1.88430 0.00024 0.00000 0.00733 0.00733 1.89163 A51 1.97394 -0.00006 0.00000 -0.00041 -0.00041 1.97353 A52 1.91754 0.00001 0.00000 -0.00045 -0.00045 1.91709 A53 1.91502 -0.00009 0.00000 0.00205 0.00205 1.91707 A54 1.88813 0.00002 0.00000 -0.00078 -0.00078 1.88734 A55 1.88680 0.00018 0.00000 0.00069 0.00069 1.88749 A56 1.87978 -0.00006 0.00000 -0.00117 -0.00117 1.87861 A57 1.91686 0.00057 0.00000 0.00479 0.00478 1.92164 A58 1.97255 -0.00021 0.00000 0.00004 0.00003 1.97258 A59 1.91168 0.00058 0.00000 0.00289 0.00289 1.91458 A60 1.88004 0.00018 0.00000 0.00684 0.00682 1.88686 A61 1.88821 -0.00079 0.00000 -0.01024 -0.01024 1.87798 A62 1.89242 -0.00039 0.00000 -0.00495 -0.00495 1.88747 A63 1.91628 0.00195 0.00000 0.01207 0.01206 1.92834 A64 1.92810 -0.00001 0.00000 -0.00180 -0.00180 1.92630 A65 1.96112 -0.00040 0.00000 -0.00048 -0.00049 1.96063 A66 1.88371 -0.00073 0.00000 -0.00401 -0.00401 1.87970 A67 1.88527 -0.00082 0.00000 -0.00294 -0.00296 1.88231 A68 1.88717 -0.00005 0.00000 -0.00325 -0.00326 1.88391 A69 1.12199 0.00007 0.00000 0.00581 0.00504 1.12703 A70 3.13721 0.00062 0.00000 -0.02093 -0.02096 3.11624 A71 3.30704 0.00323 0.00000 0.03657 0.03654 3.34359 D1 -2.99866 0.00010 0.00000 -0.00367 -0.00396 -3.00262 D2 -0.55788 0.00025 0.00000 -0.01413 -0.01436 -0.57224 D3 1.15101 -0.00037 0.00000 -0.01851 -0.01916 1.13185 D4 -0.88199 0.00009 0.00000 -0.00794 -0.00808 -0.89008 D5 1.55879 0.00025 0.00000 -0.01840 -0.01848 1.54031 D6 -3.01551 -0.00038 0.00000 -0.02278 -0.02328 -3.03879 D7 1.09871 -0.00022 0.00000 -0.01217 -0.01218 1.08653 D8 -2.74369 -0.00006 0.00000 -0.02262 -0.02258 -2.76627 D9 -1.03480 -0.00069 0.00000 -0.02701 -0.02738 -1.06219 D10 1.05572 -0.00034 0.00000 -0.04841 -0.04868 1.00703 D11 -3.09598 -0.00058 0.00000 -0.05259 -0.05276 3.13445 D12 -0.96308 -0.00007 0.00000 -0.04571 -0.04593 -1.00901 D13 -1.01723 0.00062 0.00000 -0.02514 -0.02527 -1.04250 D14 1.11426 0.00039 0.00000 -0.02932 -0.02935 1.08491 D15 -3.03603 0.00090 0.00000 -0.02244 -0.02252 -3.05855 D16 -3.04926 -0.00033 0.00000 -0.04002 -0.04030 -3.08956 D17 -0.91777 -0.00057 0.00000 -0.04420 -0.04437 -0.96214 D18 1.21513 -0.00006 0.00000 -0.03732 -0.03754 1.17758 D19 -3.10266 -0.00026 0.00000 -0.03290 -0.03297 -3.13563 D20 -0.84921 -0.00015 0.00000 -0.02420 -0.02425 -0.87345 D21 1.11658 -0.00064 0.00000 -0.03655 -0.03661 1.07997 D22 0.74464 0.00012 0.00000 -0.01771 -0.01774 0.72690 D23 2.99810 0.00023 0.00000 -0.00901 -0.00902 2.98908 D24 -1.31931 -0.00026 0.00000 -0.02136 -0.02138 -1.34069 D25 -1.04525 -0.00010 0.00000 -0.01058 -0.01051 -1.05576 D26 1.20820 0.00000 0.00000 -0.00188 -0.00179 1.20641 D27 -3.10920 -0.00049 0.00000 -0.01423 -0.01415 -3.12335 D28 -0.60570 0.00074 0.00000 0.03750 0.03755 -0.56815 D29 -2.81975 0.00126 0.00000 0.03050 0.03032 -2.78943 D30 1.40847 0.00025 0.00000 0.02936 0.02923 1.43770 D31 1.26410 0.00175 0.00000 0.13479 0.13477 1.39888 D32 -0.91975 0.00043 0.00000 0.12835 0.12818 -0.79156 D33 -2.95840 0.00107 0.00000 0.12753 0.12771 -2.83069 D34 -0.94411 0.00006 0.00000 -0.03275 -0.03301 -0.97712 D35 1.08477 -0.00061 0.00000 -0.03878 -0.03904 1.04573 D36 -3.07314 -0.00044 0.00000 -0.03724 -0.03750 -3.11065 D37 1.18085 0.00030 0.00000 -0.03321 -0.03327 1.14757 D38 -3.07345 -0.00037 0.00000 -0.03924 -0.03930 -3.11275 D39 -0.94818 -0.00020 0.00000 -0.03770 -0.03776 -0.98595 D40 -3.06432 0.00036 0.00000 -0.03731 -0.03699 -3.10131 D41 -1.03543 -0.00031 0.00000 -0.04334 -0.04302 -1.07846 D42 1.08983 -0.00014 0.00000 -0.04180 -0.04148 1.04835 D43 0.25693 0.00001 0.00000 0.07558 0.07499 0.33192 D44 -1.78520 -0.00037 0.00000 0.07432 0.07404 -1.71116 D45 2.43012 -0.00048 0.00000 0.07888 0.07857 2.50869 D46 1.00998 0.00008 0.00000 -0.02056 -0.02056 0.98942 D47 -3.14043 -0.00002 0.00000 -0.01969 -0.01969 3.12307 D48 -1.00597 -0.00012 0.00000 -0.02264 -0.02264 -1.02861 D49 -1.13042 0.00026 0.00000 -0.01782 -0.01781 -1.14823 D50 1.00236 0.00017 0.00000 -0.01695 -0.01695 0.98541 D51 3.13682 0.00006 0.00000 -0.01990 -0.01990 3.11692 D52 3.13771 0.00008 0.00000 -0.01894 -0.01894 3.11878 D53 -1.01269 -0.00002 0.00000 -0.01807 -0.01807 -1.03076 D54 1.12177 -0.00013 0.00000 -0.02102 -0.02102 1.10075 D55 -1.04923 -0.00003 0.00000 0.00001 0.00002 -1.04922 D56 1.04021 -0.00008 0.00000 -0.00043 -0.00043 1.03978 D57 3.13647 -0.00003 0.00000 -0.00005 -0.00005 3.13642 D58 1.07615 0.00032 0.00000 0.00597 0.00597 1.08212 D59 -3.11760 0.00027 0.00000 0.00553 0.00553 -3.11207 D60 -1.02134 0.00033 0.00000 0.00591 0.00591 -1.01543 D61 3.10493 -0.00020 0.00000 0.00096 0.00096 3.10589 D62 -1.08881 -0.00025 0.00000 0.00052 0.00052 -1.08829 D63 1.00744 -0.00020 0.00000 0.00090 0.00090 1.00834 D64 0.23797 -0.00079 0.00000 -0.07714 -0.07661 0.16136 D65 2.14591 -0.00043 0.00000 -0.15904 -0.15904 1.98687 D66 -2.06033 -0.00069 0.00000 -0.16110 -0.16109 -2.22142 D67 0.03806 0.00022 0.00000 -0.15322 -0.15322 -0.11516 D68 3.10680 -0.00030 0.00000 0.00632 0.00631 3.11311 D69 -1.06481 -0.00030 0.00000 0.00472 0.00472 -1.06009 D70 0.99871 -0.00042 0.00000 0.00425 0.00425 1.00296 D71 1.01430 0.00020 0.00000 0.01016 0.01017 1.02447 D72 3.12588 0.00020 0.00000 0.00856 0.00857 3.13445 D73 -1.09378 0.00008 0.00000 0.00809 0.00810 -1.08568 D74 -1.02816 0.00021 0.00000 0.00564 0.00563 -1.02253 D75 1.08342 0.00020 0.00000 0.00404 0.00403 1.08745 D76 -3.13624 0.00008 0.00000 0.00357 0.00357 -3.13268 D77 1.10347 0.00044 0.00000 -0.01974 -0.01975 1.08372 D78 -3.07988 0.00093 0.00000 -0.00762 -0.00762 -3.08750 D79 -0.96792 0.00070 0.00000 -0.01186 -0.01187 -0.97979 D80 -3.09015 -0.00035 0.00000 -0.01983 -0.01984 -3.10998 D81 -0.99031 0.00014 0.00000 -0.00772 -0.00771 -0.99802 D82 1.12165 -0.00008 0.00000 -0.01196 -0.01195 1.10969 D83 -1.04127 -0.00098 0.00000 -0.02433 -0.02434 -1.06560 D84 1.05857 -0.00049 0.00000 -0.01222 -0.01221 1.04636 D85 -3.11266 -0.00072 0.00000 -0.01646 -0.01645 -3.12911 D86 -1.06214 -0.00048 0.00000 0.02325 0.02324 -1.03889 D87 1.01341 -0.00016 0.00000 0.02474 0.02474 1.03815 D88 3.12254 -0.00051 0.00000 0.01900 0.01899 3.14153 D89 3.10267 0.00013 0.00000 0.02392 0.02392 3.12660 D90 -1.10496 0.00045 0.00000 0.02542 0.02542 -1.07955 D91 1.00416 0.00010 0.00000 0.01968 0.01967 1.02383 D92 1.05526 0.00015 0.00000 0.02464 0.02465 1.07992 D93 3.13081 0.00047 0.00000 0.02614 0.02615 -3.12623 D94 -1.04324 0.00012 0.00000 0.02039 0.02040 -1.02285 Item Value Threshold Converged? Maximum Force 0.004127 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.464874 0.001800 NO RMS Displacement 0.120533 0.001200 NO Predicted change in Energy=-8.118491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024202 -0.303504 0.290019 2 6 0 -0.060914 -0.075765 1.785264 3 6 0 1.196229 0.064923 2.469954 4 1 0 1.112934 0.221586 3.548586 5 1 0 1.921062 -0.725255 2.242545 6 1 0 -0.844117 0.609176 2.107012 7 6 0 -1.378558 -0.257262 -0.418520 8 1 0 -1.848138 0.719506 -0.226912 9 6 0 -1.286265 -0.483747 -1.931885 10 1 0 -0.596405 0.250799 -2.374243 11 1 0 -0.844127 -1.472600 -2.125986 12 6 0 -2.641565 -0.393262 -2.641249 13 1 0 -3.096588 0.584999 -2.429949 14 6 0 -2.543036 -0.594299 -4.156551 15 1 0 -1.898069 0.165476 -4.615407 16 1 0 -2.119100 -1.577142 -4.397901 17 1 0 -3.527394 -0.529348 -4.634740 18 1 0 -3.321623 -1.144885 -2.215438 19 1 0 -2.032688 -1.011918 0.034859 20 1 0 0.632091 0.500276 -0.082951 21 1 0 0.491518 -1.247908 0.072554 22 1 0 1.717369 1.102844 1.947218 23 8 0 2.435330 2.070306 1.226185 24 6 0 2.156520 3.407999 1.472697 25 6 0 3.391325 4.089340 2.121829 26 1 0 3.240140 5.161316 2.315101 27 1 0 3.628249 3.600280 3.075531 28 1 0 4.264678 3.980083 1.466104 29 6 0 1.846475 4.130607 0.136162 30 1 0 0.956191 3.691315 -0.332609 31 1 0 1.670161 5.208968 0.261093 32 1 0 2.685803 3.999826 -0.558318 33 6 0 0.945386 3.596595 2.423113 34 1 0 0.044954 3.140933 1.992703 35 1 0 1.137226 3.109736 3.387372 36 1 0 0.727239 4.656006 2.616347 37 35 0 -1.271484 -1.929070 2.598231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512934 0.000000 3 C 2.525333 1.438403 0.000000 4 H 3.490996 2.139075 1.093128 0.000000 5 H 2.788240 2.135222 1.096119 1.804250 0.000000 6 H 2.192421 1.089069 2.142650 2.461383 3.073318 7 C 1.529198 2.574061 3.882861 4.709008 4.264713 8 H 2.154184 2.806328 4.119434 4.823925 4.732063 9 C 2.561669 3.935116 5.083306 6.024053 5.269833 10 H 2.780820 4.206530 5.168590 6.164624 5.348369 11 H 2.806447 4.226399 5.258297 6.237076 5.223874 12 C 3.930773 5.133671 6.408041 7.265559 6.691728 13 H 4.198478 5.236406 6.535121 7.320862 6.980385 14 C 5.118699 6.460261 7.637228 8.567434 7.803445 15 H 5.272052 6.663477 7.732214 8.701728 7.900043 16 H 5.290307 6.687436 7.800975 8.765165 7.819473 17 H 6.047861 7.310177 8.552336 9.437339 8.776167 18 H 4.225898 5.270754 6.620235 7.399764 6.894595 19 H 2.144988 2.797891 4.185114 4.874704 4.537421 20 H 1.102674 2.074201 2.650492 3.673818 2.927679 21 H 1.097797 2.147668 2.822706 3.824705 2.650589 22 H 2.785173 2.139542 1.273624 1.925185 1.862969 23 O 3.544105 3.339076 2.665313 3.249622 3.018712 24 C 4.464250 4.141416 3.618402 3.943553 4.210925 25 C 5.858194 5.420271 4.597344 4.710226 5.035531 26 H 6.679906 6.213268 5.493157 5.517918 6.032988 27 H 6.028185 5.365447 4.333612 4.238651 4.724257 28 H 6.174689 5.938225 5.074600 5.328838 5.313718 29 C 4.815023 4.904206 4.732778 5.240531 5.293563 30 H 4.160218 4.439683 4.589411 5.208384 5.202738 31 H 5.767066 5.766118 5.618263 5.999341 6.261318 32 H 5.155818 5.444931 5.183891 5.797902 5.545814 33 C 4.549831 3.860792 3.540879 3.561663 4.434291 34 H 3.842923 3.225118 3.318892 3.476196 4.304604 35 H 4.753180 3.761610 3.180570 2.892748 4.078257 36 H 5.529303 4.868422 4.617296 4.547736 5.524754 37 Br 3.086425 2.358206 3.175228 3.348723 3.430457 6 7 8 9 10 6 H 0.000000 7 C 2.722987 0.000000 8 H 2.543115 1.100588 0.000000 9 C 4.207454 1.533000 2.161123 0.000000 10 H 4.502382 2.166735 2.529338 1.100520 0.000000 11 H 4.717210 2.162892 3.069177 1.100451 1.758722 12 C 5.175103 2.560118 2.774311 1.532391 2.160737 13 H 5.065395 2.776126 2.535762 2.160453 2.523035 14 C 6.600524 3.929692 4.201313 2.557506 2.771315 15 H 6.818989 4.249996 4.423611 2.827912 2.593150 16 H 6.979934 4.257460 4.769189 2.823183 3.123326 17 H 7.344893 4.740047 4.879394 3.511434 3.782747 18 H 5.281888 2.791467 3.098603 2.158747 3.065936 19 H 2.886948 1.096788 1.760799 2.168916 3.075896 20 H 2.643291 2.174668 2.494058 2.840237 2.611792 21 H 3.061324 2.172491 3.071545 2.786078 3.068634 22 H 2.613513 4.126908 4.193642 5.156212 4.975395 23 O 3.696692 4.761131 4.720620 5.508799 5.046296 24 C 4.152058 5.432091 5.114094 6.212055 5.687306 25 C 5.481855 6.935280 6.657653 7.695815 7.130992 26 H 6.119349 7.626667 7.216792 8.389992 7.798859 27 H 5.466881 7.221990 7.013973 8.118248 7.665948 28 H 6.154149 7.304315 7.131913 7.892089 7.230903 29 C 4.850156 5.473747 5.041588 5.948373 5.227113 30 H 4.323476 4.587995 4.087430 5.001743 4.291383 31 H 5.557616 6.295731 5.724670 6.779131 6.055225 32 H 5.573224 5.887391 5.605975 6.145441 5.303365 33 C 3.496700 5.322387 4.806667 6.371457 6.048643 34 H 2.685760 4.403194 3.791279 5.505710 5.275835 35 H 3.437709 5.670156 5.262001 6.861555 6.661472 36 H 4.370973 6.146950 5.496610 7.152459 6.787036 37 Br 2.620426 3.450680 3.915216 4.755117 5.471111 11 12 13 14 15 11 H 0.000000 12 C 2.158992 0.000000 13 H 3.065891 1.099404 0.000000 14 C 2.789427 1.531752 2.162942 0.000000 15 H 3.160903 2.182264 2.527583 1.097174 0.000000 16 H 2.607314 2.181827 3.082722 1.097248 1.769995 17 H 3.792558 2.185686 2.507682 1.096287 1.771400 18 H 2.500676 1.099423 1.757599 2.162698 3.082759 19 H 2.508816 2.813365 3.123669 4.242969 4.798892 20 H 3.200852 4.249720 4.406657 5.279559 5.201630 21 H 2.582249 4.232181 4.743055 5.246052 5.448372 22 H 5.457578 6.503281 6.527016 7.634615 7.551033 23 O 5.877421 6.841131 6.795261 7.801160 7.518705 24 C 6.765696 7.375347 7.127070 8.354199 8.001166 25 C 8.180353 8.898112 8.665570 9.827063 9.421504 26 H 8.967348 9.487528 9.143976 10.414149 9.969531 27 H 8.531826 9.377661 9.199221 10.391452 10.074155 28 H 8.290643 9.148370 8.994113 9.944053 9.461261 29 C 6.614574 6.951396 6.602283 7.747253 7.233345 30 H 5.755290 5.912481 5.520240 6.725593 6.238645 31 H 7.527493 7.641960 7.165521 8.422857 7.870790 32 H 6.698167 7.212397 6.971377 7.835434 7.223164 33 C 7.042258 7.377867 6.997104 8.545446 8.330580 34 H 6.248100 6.417276 5.996827 7.646109 7.503053 35 H 7.437788 7.930607 7.625006 9.174693 9.051307 36 H 7.906878 8.030333 7.527274 9.172379 8.908163 37 Br 4.765419 5.629207 5.910511 7.001824 7.537660 16 17 18 19 20 16 H 0.000000 17 H 1.771231 0.000000 18 H 2.529042 2.504846 0.000000 19 H 4.469487 4.926681 2.596704 0.000000 20 H 5.522998 6.251418 4.783921 3.066212 0.000000 21 H 5.187359 6.231100 4.448096 2.535494 1.760707 22 H 7.884247 8.572850 6.911687 4.710866 2.379601 23 O 8.104138 8.755726 7.438059 5.557207 2.725895 24 C 8.808886 9.225528 8.021293 6.257197 3.633012 25 C 10.246009 10.716911 9.553673 7.732930 5.035456 26 H 10.917540 11.246487 10.166154 8.432736 5.854730 27 H 10.755925 11.300679 9.940406 7.909758 5.344437 28 H 10.296695 10.875278 9.867675 8.162436 5.263489 29 C 8.298308 8.564763 7.750489 6.442339 3.834325 30 H 7.330802 7.511649 6.725590 5.584696 3.217157 31 H 9.061789 9.160351 8.451187 7.243045 4.834019 32 H 8.302534 8.702555 8.081043 6.908951 4.085408 33 C 9.093122 9.318930 7.887024 5.984235 3.995710 34 H 8.233055 8.375896 6.885530 5.039437 3.409713 35 H 9.653029 9.967744 8.329142 6.186739 4.371223 36 H 9.805787 9.877655 8.566782 6.812242 4.956344 37 Br 7.056074 7.704819 5.290503 2.826919 4.088283 21 22 23 24 25 21 H 0.000000 22 H 3.247015 0.000000 23 O 4.014949 1.404044 0.000000 24 C 5.139076 2.394110 1.388498 0.000000 25 C 6.410509 3.428087 2.406783 1.552528 0.000000 26 H 7.325441 4.350329 3.374581 2.226656 1.099701 27 H 6.508601 3.340920 2.680291 2.184499 1.097662 28 H 6.596257 3.872823 2.655433 2.184411 1.097568 29 C 5.546925 3.530431 2.404109 1.550682 2.516175 30 H 4.977550 3.532306 2.691722 2.186364 3.480312 31 H 6.566277 4.439088 3.371660 2.224415 2.770976 32 H 5.722902 3.950706 2.640121 2.180693 2.772897 33 C 5.403733 2.653531 2.445839 1.551034 2.513203 34 H 4.811270 2.636826 2.729046 2.190992 3.480568 35 H 5.513077 2.537366 2.726943 2.189498 2.764450 36 H 6.432934 3.748740 3.396464 2.215469 2.768215 37 Br 3.154553 4.306920 5.622988 6.442232 7.628238 26 27 28 29 30 26 H 0.000000 27 H 1.779245 0.000000 28 H 1.779264 1.771877 0.000000 29 C 2.784320 3.477910 2.763893 0.000000 30 H 3.793112 4.331698 3.776883 1.097876 0.000000 31 H 2.585741 3.787222 3.113475 1.099799 1.779187 32 H 3.148473 3.775275 2.567396 1.097213 1.771351 33 C 2.779553 2.761054 3.475719 2.515407 2.757370 34 H 3.794088 3.771409 4.334461 2.769779 2.557411 35 H 3.127458 2.557943 3.772231 3.480744 3.769519 36 H 2.580845 3.121100 3.780661 2.771290 3.111171 37 Br 8.408834 7.403304 8.176117 7.245905 6.718712 31 32 33 34 35 31 H 0.000000 32 H 1.779041 0.000000 33 C 2.792736 3.475712 0.000000 34 H 3.149053 3.770874 1.097114 0.000000 35 H 3.803211 4.331145 1.097101 1.771761 0.000000 36 H 2.596553 3.787484 1.098762 1.774793 1.775815 37 Br 8.066417 7.795880 5.956354 5.273008 5.640408 36 37 36 H 0.000000 37 Br 6.881747 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.686661 0.128592 -0.628960 2 6 0 -0.018562 -1.089919 -0.030758 3 6 0 1.108416 -1.644674 -0.731593 4 1 0 1.549582 -2.526603 -0.259892 5 1 0 0.931050 -1.817546 -1.799364 6 1 0 0.082831 -1.048807 1.052802 7 6 0 -1.752962 0.792228 0.243412 8 1 0 -1.299254 1.080627 1.203761 9 6 0 -2.391928 2.026776 -0.402887 10 1 0 -1.608207 2.751963 -0.669401 11 1 0 -2.872064 1.735273 -1.349189 12 6 0 -3.428368 2.711676 0.494289 13 1 0 -2.957514 2.983167 1.449944 14 6 0 -4.046446 3.959677 -0.143471 15 1 0 -3.279114 4.711664 -0.365971 16 1 0 -4.550611 3.713013 -1.086301 17 1 0 -4.786558 4.423969 0.518732 18 1 0 -4.223729 1.993120 0.738848 19 1 0 -2.524412 0.047566 0.474252 20 1 0 0.148927 0.824789 -0.810598 21 1 0 -1.098273 -0.122384 -1.615239 22 1 0 1.968922 -0.705748 -0.723548 23 8 0 2.832752 0.374041 -0.966842 24 6 0 3.675989 0.779179 0.059189 25 6 0 5.152040 0.506954 -0.337683 26 1 0 5.871380 0.834625 0.426859 27 1 0 5.300003 -0.567275 -0.507976 28 1 0 5.387998 1.027766 -1.274558 29 6 0 3.508236 2.301656 0.301134 30 1 0 2.479846 2.522693 0.615599 31 1 0 4.191965 2.693098 1.068496 32 1 0 3.694174 2.847180 -0.632518 33 6 0 3.389178 0.037746 1.391001 34 1 0 2.356743 0.217316 1.715796 35 1 0 3.514271 -1.044330 1.260258 36 1 0 4.057946 0.360341 2.200914 37 35 0 -1.772900 -2.656776 0.137742 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4212518 0.2556956 0.1685632 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1107.5756697756 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999909 0.001518 -0.000657 0.013366 Ang= 1.54 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21789075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 6.11D-15 for 1835 1005. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2256 214. Error on total polarization charges = 0.01075 SCF Done: E(RB3LYP) = -3080.64388018 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0068 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 0.000698686 -0.000541323 0.000704268 2 6 -0.000025899 -0.000156813 -0.000556621 3 6 0.000204819 0.000506930 0.000197859 4 1 -0.000006156 -0.000078670 0.000113439 5 1 -0.000050636 -0.000084407 0.000108904 6 1 0.000304411 0.000112977 0.000042556 7 6 -0.000640229 0.000611501 -0.000027429 8 1 -0.000223860 -0.000086050 -0.000094156 9 6 0.000776134 0.000026536 0.000488400 10 1 0.000005685 0.000082174 0.000129488 11 1 0.000284396 0.000124077 -0.000004105 12 6 -0.000440579 -0.000247469 -0.000379954 13 1 -0.000018947 0.000022578 -0.000070135 14 6 -0.000220768 -0.000132813 -0.000214155 15 1 0.000018446 0.000007358 -0.000006447 16 1 -0.000011548 0.000011475 -0.000065935 17 1 -0.000011949 0.000001719 -0.000092218 18 1 -0.000141125 0.000197111 0.000045023 19 1 -0.000457334 0.000150071 -0.000758353 20 1 -0.000594288 -0.000033649 -0.000583227 21 1 0.000328794 0.000129190 0.000336829 22 1 0.000344632 -0.000027707 0.000666159 23 8 -0.000209748 0.000252736 -0.001497430 24 6 0.000188073 -0.000241929 0.001260873 25 6 -0.000088896 -0.000030030 0.000088468 26 1 0.000074250 0.000047924 0.000062796 27 1 -0.000150080 0.000012141 -0.000123468 28 1 -0.000043578 -0.000103292 0.000010989 29 6 -0.000138436 -0.000032440 -0.000256071 30 1 0.000062978 -0.000156406 0.000198434 31 1 -0.000038048 -0.000051533 0.000073191 32 1 0.000141080 0.000034623 -0.000055914 33 6 0.000065464 0.000189807 -0.000131428 34 1 -0.000273319 -0.000109033 -0.000162308 35 1 0.000108512 0.000072373 0.000054406 36 1 0.000053036 -0.000032906 -0.000074246 37 35 0.000126029 -0.000446832 0.000571517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001497430 RMS 0.000326708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001101633 RMS 0.000210939 Search for a saddle point. Step number 5 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03721 0.00036 0.00062 0.00132 0.00258 Eigenvalues --- 0.00336 0.00342 0.00399 0.00409 0.00427 Eigenvalues --- 0.00564 0.00849 0.01410 0.01771 0.02357 Eigenvalues --- 0.02775 0.03236 0.03433 0.03771 0.03989 Eigenvalues --- 0.04177 0.04255 0.04344 0.04362 0.04399 Eigenvalues --- 0.04525 0.04543 0.04589 0.04637 0.04661 Eigenvalues --- 0.04694 0.04731 0.04874 0.04906 0.04940 Eigenvalues --- 0.05275 0.05527 0.05794 0.06177 0.06287 Eigenvalues --- 0.06810 0.07103 0.07232 0.07526 0.08035 Eigenvalues --- 0.08548 0.09123 0.09753 0.10296 0.10938 Eigenvalues --- 0.11463 0.11637 0.11917 0.11957 0.12080 Eigenvalues --- 0.12411 0.12900 0.13142 0.13375 0.13803 Eigenvalues --- 0.13956 0.14260 0.14301 0.14717 0.15157 Eigenvalues --- 0.17044 0.17538 0.18007 0.19240 0.19458 Eigenvalues --- 0.22426 0.24173 0.24358 0.24981 0.25867 Eigenvalues --- 0.27556 0.31659 0.32649 0.32738 0.32826 Eigenvalues --- 0.32981 0.33037 0.33108 0.33271 0.33329 Eigenvalues --- 0.33375 0.33741 0.33898 0.33980 0.34035 Eigenvalues --- 0.34138 0.34227 0.34251 0.34357 0.34682 Eigenvalues --- 0.34809 0.34819 0.35189 0.35239 0.35407 Eigenvalues --- 0.35500 0.36416 0.39015 0.39571 0.40151 Eigenvectors required to have negative eigenvalues: R24 R7 R10 A70 A44 1 0.70370 -0.44852 -0.39478 -0.12669 0.12597 R5 D20 D22 A18 A43 1 0.11710 -0.11082 0.08912 0.07828 -0.07455 RFO step: Lambda0=1.084408416D-07 Lambda=-6.47191771D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11847541 RMS(Int)= 0.01507540 Iteration 2 RMS(Cart)= 0.08898023 RMS(Int)= 0.00221480 Iteration 3 RMS(Cart)= 0.00390529 RMS(Int)= 0.00006824 Iteration 4 RMS(Cart)= 0.00000342 RMS(Int)= 0.00006818 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85903 -0.00006 0.00000 -0.00141 -0.00138 2.85765 R2 2.88976 0.00085 0.00000 0.00385 0.00381 2.89357 R3 2.08375 -0.00018 0.00000 -0.00014 -0.00014 2.08361 R4 2.07454 -0.00003 0.00000 0.00007 0.00007 2.07460 R5 2.71819 0.00052 0.00000 0.00464 0.00464 2.72282 R6 2.05804 -0.00013 0.00000 -0.00007 -0.00007 2.05797 R7 4.45636 0.00021 0.00000 0.00199 0.00195 4.45832 R8 2.06571 0.00010 0.00000 0.00099 0.00099 2.06670 R9 2.07137 0.00000 0.00000 0.00032 0.00032 2.07168 R10 2.40680 -0.00013 0.00000 -0.00844 -0.00844 2.39836 R11 2.07981 0.00001 0.00000 -0.00016 -0.00016 2.07965 R12 2.89695 0.00015 0.00000 -0.00067 -0.00067 2.89628 R13 2.07263 0.00011 0.00000 0.00019 0.00022 2.07285 R14 2.07968 0.00000 0.00000 -0.00046 -0.00046 2.07922 R15 2.07955 0.00000 0.00000 0.00000 0.00000 2.07955 R16 2.89580 0.00110 0.00000 0.00393 0.00393 2.89973 R17 2.07757 0.00002 0.00000 -0.00010 -0.00010 2.07747 R18 2.89459 0.00037 0.00000 -0.00044 -0.00044 2.89415 R19 2.07761 -0.00003 0.00000 -0.00023 -0.00023 2.07738 R20 2.07336 0.00002 0.00000 0.00009 0.00009 2.07345 R21 2.07350 -0.00000 0.00000 0.00007 0.00007 2.07357 R22 2.07168 0.00005 0.00000 0.00008 0.00008 2.07176 R23 5.34210 0.00077 0.00000 0.03923 0.03926 5.38136 R24 2.65326 0.00009 0.00000 0.01434 0.01434 2.66760 R25 2.62388 -0.00026 0.00000 -0.00124 -0.00124 2.62264 R26 2.93385 -0.00018 0.00000 -0.00243 -0.00243 2.93142 R27 2.93036 -0.00007 0.00000 -0.00023 -0.00023 2.93014 R28 2.93103 -0.00016 0.00000 0.00058 0.00058 2.93161 R29 2.07813 0.00004 0.00000 0.00033 0.00033 2.07847 R30 2.07428 -0.00014 0.00000 -0.00077 -0.00077 2.07351 R31 2.07410 -0.00002 0.00000 -0.00035 -0.00035 2.07375 R32 2.07468 -0.00008 0.00000 -0.00264 -0.00264 2.07205 R33 2.07832 -0.00004 0.00000 -0.00027 -0.00027 2.07804 R34 2.07343 0.00015 0.00000 0.00052 0.00052 2.07395 R35 2.07324 0.00033 0.00000 0.00213 0.00213 2.07537 R36 2.07322 0.00003 0.00000 0.00041 0.00041 2.07363 R37 2.07636 -0.00006 0.00000 -0.00006 -0.00006 2.07630 A1 2.01737 0.00030 0.00000 0.00878 0.00861 2.02598 A2 1.81214 0.00031 0.00000 0.00846 0.00847 1.82061 A3 1.91418 -0.00032 0.00000 -0.00385 -0.00372 1.91046 A4 1.92663 -0.00057 0.00000 -0.01602 -0.01590 1.91072 A5 1.92868 0.00020 0.00000 0.00262 0.00256 1.93124 A6 1.85509 0.00006 0.00000 -0.00067 -0.00071 1.85438 A7 2.05325 0.00032 0.00000 0.00548 0.00545 2.05870 A8 1.98679 -0.00007 0.00000 0.00076 0.00074 1.98753 A9 1.80788 -0.00020 0.00000 -0.00043 -0.00042 1.80746 A10 2.01129 -0.00019 0.00000 -0.00343 -0.00339 2.00790 A11 1.94059 0.00000 0.00000 -0.01516 -0.01506 1.92553 A12 1.59405 0.00005 0.00000 0.01257 0.01246 1.60651 A13 2.00107 0.00003 0.00000 -0.00397 -0.00385 1.99721 A14 1.99180 -0.00013 0.00000 -0.00481 -0.00472 1.98708 A15 1.81518 0.00022 0.00000 0.00354 0.00362 1.81880 A16 1.93737 -0.00004 0.00000 -0.00434 -0.00459 1.93278 A17 1.89587 0.00000 0.00000 0.00680 0.00673 1.90260 A18 1.80467 -0.00006 0.00000 0.00538 0.00530 1.80997 A19 1.90081 0.00031 0.00000 0.00308 0.00304 1.90384 A20 1.98190 -0.00051 0.00000 -0.01114 -0.01099 1.97091 A21 1.89218 0.00002 0.00000 0.01127 0.01109 1.90327 A22 1.90569 0.00006 0.00000 0.00185 0.00181 1.90750 A23 1.85899 -0.00005 0.00000 -0.00313 -0.00304 1.85595 A24 1.92019 0.00019 0.00000 -0.00142 -0.00141 1.91878 A25 1.91339 -0.00015 0.00000 -0.00108 -0.00108 1.91232 A26 1.90823 -0.00020 0.00000 -0.00128 -0.00128 1.90695 A27 1.97688 0.00036 0.00000 0.00160 0.00160 1.97848 A28 1.85148 0.00001 0.00000 -0.00142 -0.00142 1.85006 A29 1.90596 -0.00004 0.00000 0.00125 0.00125 1.90721 A30 1.90367 0.00001 0.00000 0.00073 0.00073 1.90440 A31 1.90670 -0.00013 0.00000 0.00035 0.00035 1.90705 A32 1.97502 0.00038 0.00000 -0.00021 -0.00021 1.97480 A33 1.90437 -0.00002 0.00000 0.00060 0.00060 1.90497 A34 1.91085 -0.00012 0.00000 0.00052 0.00052 1.91137 A35 1.85237 -0.00000 0.00000 -0.00189 -0.00189 1.85049 A36 1.91050 -0.00014 0.00000 0.00052 0.00052 1.91102 A37 1.93976 -0.00004 0.00000 -0.00044 -0.00044 1.93933 A38 1.93908 0.00008 0.00000 -0.00040 -0.00040 1.93868 A39 1.94547 0.00009 0.00000 0.00090 0.00090 1.94638 A40 1.87672 -0.00003 0.00000 -0.00033 -0.00033 1.87638 A41 1.88008 -0.00004 0.00000 -0.00012 -0.00012 1.87996 A42 1.87973 -0.00007 0.00000 0.00037 0.00037 1.88010 A43 2.02358 -0.00028 0.00000 -0.02440 -0.02454 1.99904 A44 2.06007 -0.00086 0.00000 -0.04190 -0.04190 2.01818 A45 1.91487 -0.00005 0.00000 0.00971 0.00972 1.92459 A46 1.91354 -0.00028 0.00000 -0.02112 -0.02113 1.89241 A47 1.96355 0.00028 0.00000 0.00504 0.00488 1.96842 A48 1.89114 0.00029 0.00000 0.00817 0.00822 1.89936 A49 1.88756 -0.00008 0.00000 0.00331 0.00328 1.89084 A50 1.89163 -0.00016 0.00000 -0.00471 -0.00476 1.88687 A51 1.97353 0.00022 0.00000 0.00475 0.00475 1.97828 A52 1.91709 -0.00021 0.00000 -0.00241 -0.00241 1.91468 A53 1.91707 -0.00010 0.00000 -0.00343 -0.00343 1.91363 A54 1.88734 0.00000 0.00000 -0.00217 -0.00216 1.88518 A55 1.88749 0.00001 0.00000 0.00247 0.00247 1.88996 A56 1.87861 0.00009 0.00000 0.00072 0.00071 1.87932 A57 1.92164 -0.00034 0.00000 -0.01704 -0.01704 1.90460 A58 1.97258 -0.00003 0.00000 0.00245 0.00243 1.97501 A59 1.91458 0.00005 0.00000 0.00550 0.00549 1.92007 A60 1.88686 0.00017 0.00000 0.00627 0.00627 1.89313 A61 1.87798 0.00014 0.00000 0.00107 0.00108 1.87905 A62 1.88747 0.00003 0.00000 0.00200 0.00197 1.88944 A63 1.92834 0.00002 0.00000 -0.00247 -0.00247 1.92587 A64 1.92630 -0.00006 0.00000 0.00519 0.00519 1.93150 A65 1.96063 -0.00013 0.00000 -0.00323 -0.00323 1.95740 A66 1.87970 0.00009 0.00000 0.00283 0.00283 1.88253 A67 1.88231 0.00004 0.00000 0.00181 0.00181 1.88412 A68 1.88391 0.00005 0.00000 -0.00400 -0.00399 1.87992 A69 1.12703 0.00023 0.00000 0.00883 0.00861 1.13564 A70 3.11624 -0.00036 0.00000 -0.05364 -0.05357 3.06267 A71 3.34359 -0.00005 0.00000 -0.02557 -0.02551 3.31808 D1 -3.00262 0.00000 0.00000 -0.02733 -0.02744 -3.03006 D2 -0.57224 0.00001 0.00000 -0.02515 -0.02524 -0.59748 D3 1.13185 -0.00005 0.00000 -0.01086 -0.01107 1.12078 D4 -0.89008 -0.00032 0.00000 -0.03632 -0.03634 -0.92641 D5 1.54031 -0.00032 0.00000 -0.03413 -0.03414 1.50617 D6 -3.03879 -0.00037 0.00000 -0.01984 -0.01997 -3.05876 D7 1.08653 -0.00023 0.00000 -0.03452 -0.03454 1.05199 D8 -2.76627 -0.00023 0.00000 -0.03233 -0.03234 -2.79861 D9 -1.06219 -0.00028 0.00000 -0.01804 -0.01817 -1.08035 D10 1.00703 -0.00003 0.00000 -0.02432 -0.02444 0.98260 D11 3.13445 -0.00007 0.00000 -0.02723 -0.02732 3.10713 D12 -1.00901 -0.00015 0.00000 -0.02833 -0.02851 -1.03752 D13 -1.04250 -0.00021 0.00000 -0.02939 -0.02939 -1.07190 D14 1.08491 -0.00025 0.00000 -0.03230 -0.03228 1.05264 D15 -3.05855 -0.00033 0.00000 -0.03340 -0.03347 -3.09201 D16 -3.08956 -0.00006 0.00000 -0.02035 -0.02041 -3.10997 D17 -0.96214 -0.00010 0.00000 -0.02326 -0.02329 -0.98543 D18 1.17758 -0.00018 0.00000 -0.02436 -0.02448 1.15310 D19 -3.13563 0.00009 0.00000 0.00104 0.00102 -3.13461 D20 -0.87345 -0.00007 0.00000 -0.01376 -0.01378 -0.88723 D21 1.07997 -0.00008 0.00000 -0.00748 -0.00753 1.07244 D22 0.72690 0.00003 0.00000 -0.00290 -0.00290 0.72401 D23 2.98908 -0.00013 0.00000 -0.01770 -0.01770 2.97138 D24 -1.34069 -0.00013 0.00000 -0.01142 -0.01144 -1.35213 D25 -1.05576 0.00006 0.00000 -0.00787 -0.00782 -1.06358 D26 1.20641 -0.00010 0.00000 -0.02267 -0.02262 1.18379 D27 -3.12335 -0.00010 0.00000 -0.01639 -0.01637 -3.13972 D28 -0.56815 0.00009 0.00000 0.01881 0.01885 -0.54930 D29 -2.78943 -0.00017 0.00000 0.02143 0.02136 -2.76807 D30 1.43770 0.00001 0.00000 0.02302 0.02304 1.46075 D31 1.39888 0.00020 0.00000 0.17514 0.17511 1.57399 D32 -0.79156 0.00007 0.00000 0.18555 0.18587 -0.60570 D33 -2.83069 0.00007 0.00000 0.17031 0.17002 -2.66067 D34 -0.97712 -0.00006 0.00000 -0.03048 -0.03053 -1.00766 D35 1.04573 -0.00025 0.00000 -0.03352 -0.03357 1.01217 D36 -3.11065 -0.00014 0.00000 -0.03241 -0.03247 3.14007 D37 1.14757 0.00003 0.00000 -0.03274 -0.03276 1.11482 D38 -3.11275 -0.00016 0.00000 -0.03578 -0.03579 3.13464 D39 -0.98595 -0.00005 0.00000 -0.03467 -0.03469 -1.02064 D40 -3.10131 0.00012 0.00000 -0.03626 -0.03619 -3.13750 D41 -1.07846 -0.00007 0.00000 -0.03929 -0.03922 -1.11768 D42 1.04835 0.00004 0.00000 -0.03819 -0.03812 1.01023 D43 0.33192 -0.00006 0.00000 0.03351 0.03334 0.36526 D44 -1.71116 -0.00041 0.00000 0.02589 0.02578 -1.68538 D45 2.50869 -0.00055 0.00000 0.02623 0.02612 2.53481 D46 0.98942 0.00005 0.00000 0.04300 0.04300 1.03242 D47 3.12307 0.00007 0.00000 0.04377 0.04377 -3.11635 D48 -1.02861 0.00014 0.00000 0.04473 0.04473 -0.98388 D49 -1.14823 0.00003 0.00000 0.04237 0.04237 -1.10587 D50 0.98541 0.00005 0.00000 0.04314 0.04314 1.02855 D51 3.11692 0.00012 0.00000 0.04410 0.04410 -3.12217 D52 3.11878 0.00004 0.00000 0.04297 0.04297 -3.12144 D53 -1.03076 0.00006 0.00000 0.04374 0.04374 -0.98702 D54 1.10075 0.00013 0.00000 0.04470 0.04470 1.14545 D55 -1.04922 0.00005 0.00000 0.00139 0.00139 -1.04782 D56 1.03978 0.00004 0.00000 0.00042 0.00042 1.04020 D57 3.13642 0.00006 0.00000 0.00123 0.00123 3.13765 D58 1.08212 0.00006 0.00000 0.00207 0.00207 1.08418 D59 -3.11207 0.00005 0.00000 0.00109 0.00109 -3.11098 D60 -1.01543 0.00007 0.00000 0.00191 0.00191 -1.01353 D61 3.10589 -0.00009 0.00000 0.00039 0.00039 3.10628 D62 -1.08829 -0.00010 0.00000 -0.00059 -0.00059 -1.08888 D63 1.00834 -0.00007 0.00000 0.00023 0.00023 1.00857 D64 0.16136 -0.00010 0.00000 -0.03485 -0.03456 0.12680 D65 1.98687 -0.00032 0.00000 -0.30729 -0.30724 1.67963 D66 -2.22142 -0.00016 0.00000 -0.30422 -0.30425 -2.52567 D67 -0.11516 -0.00037 0.00000 -0.32152 -0.32154 -0.43670 D68 3.11311 -0.00014 0.00000 -0.02539 -0.02538 3.08773 D69 -1.06009 -0.00015 0.00000 -0.02668 -0.02666 -1.08676 D70 1.00296 -0.00023 0.00000 -0.02932 -0.02930 0.97366 D71 1.02447 0.00005 0.00000 -0.01037 -0.01038 1.01409 D72 3.13445 0.00004 0.00000 -0.01166 -0.01167 3.12278 D73 -1.08568 -0.00004 0.00000 -0.01430 -0.01430 -1.09999 D74 -1.02253 0.00012 0.00000 -0.01100 -0.01101 -1.03354 D75 1.08745 0.00011 0.00000 -0.01229 -0.01230 1.07516 D76 -3.13268 0.00003 0.00000 -0.01493 -0.01493 3.13558 D77 1.08372 0.00001 0.00000 -0.04576 -0.04570 1.03802 D78 -3.08750 -0.00003 0.00000 -0.04823 -0.04817 -3.13567 D79 -0.97979 0.00002 0.00000 -0.04015 -0.04007 -1.01986 D80 -3.10998 -0.00003 0.00000 -0.04145 -0.04146 3.13174 D81 -0.99802 -0.00008 0.00000 -0.04392 -0.04393 -1.04195 D82 1.10969 -0.00002 0.00000 -0.03584 -0.03584 1.07385 D83 -1.06560 -0.00005 0.00000 -0.03564 -0.03570 -1.10130 D84 1.04636 -0.00009 0.00000 -0.03811 -0.03817 1.00819 D85 -3.12911 -0.00004 0.00000 -0.03003 -0.03008 3.12399 D86 -1.03889 0.00010 0.00000 0.04862 0.04865 -0.99024 D87 1.03815 0.00019 0.00000 0.05386 0.05389 1.09204 D88 3.14153 0.00013 0.00000 0.05021 0.05024 -3.09142 D89 3.12660 0.00004 0.00000 0.03095 0.03094 -3.12565 D90 -1.07955 0.00012 0.00000 0.03619 0.03618 -1.04336 D91 1.02383 0.00006 0.00000 0.03254 0.03253 1.05636 D92 1.07992 -0.00018 0.00000 0.02202 0.02200 1.10192 D93 -3.12623 -0.00010 0.00000 0.02726 0.02725 -3.09898 D94 -1.02285 -0.00016 0.00000 0.02361 0.02359 -0.99926 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.631460 0.001800 NO RMS Displacement 0.175280 0.001200 NO Predicted change in Energy=-4.766512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037917 -0.272146 0.245970 2 6 0 -0.025741 -0.037530 1.739811 3 6 0 1.250772 0.129035 2.386989 4 1 0 1.192804 0.288269 3.467431 5 1 0 1.974638 -0.659148 2.149013 6 1 0 -0.809718 0.633923 2.086975 7 6 0 -1.416032 -0.291884 -0.421133 8 1 0 -1.936035 0.652625 -0.200660 9 6 0 -1.341547 -0.486417 -1.939556 10 1 0 -0.730953 0.313705 -2.384067 11 1 0 -0.815200 -1.427452 -2.159571 12 6 0 -2.717617 -0.509854 -2.618149 13 1 0 -3.237371 0.437785 -2.417134 14 6 0 -2.639350 -0.739631 -4.130310 15 1 0 -2.059952 0.052458 -4.621008 16 1 0 -2.151784 -1.695550 -4.359501 17 1 0 -3.636001 -0.755457 -4.586787 18 1 0 -3.332754 -1.296714 -2.158888 19 1 0 -2.020250 -1.089114 0.028912 20 1 0 0.557787 0.559481 -0.165437 21 1 0 0.517017 -1.190928 0.015488 22 1 0 1.743454 1.164141 1.842395 23 8 0 2.364019 2.151357 1.046774 24 6 0 2.172635 3.462593 1.459252 25 6 0 3.373924 3.936395 2.318766 26 1 0 3.299911 4.989141 2.628567 27 1 0 3.446787 3.320624 3.224020 28 1 0 4.305488 3.808639 1.752980 29 6 0 2.072098 4.362608 0.200640 30 1 0 1.230297 4.025470 -0.415784 31 1 0 1.924872 5.425782 0.439850 32 1 0 2.984575 4.268925 -0.401930 33 6 0 0.875304 3.647902 2.289460 34 1 0 0.003080 3.306265 1.716187 35 1 0 0.920709 3.060488 3.215198 36 1 0 0.707801 4.697583 2.567529 37 35 0 -1.143142 -1.926435 2.605525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512201 0.000000 3 C 2.530934 1.440857 0.000000 4 H 3.493787 2.139081 1.093650 0.000000 5 H 2.796734 2.134331 1.096288 1.801968 0.000000 6 H 2.192245 1.089033 2.142554 2.456670 3.070590 7 C 1.531214 2.582108 3.895454 4.718424 4.270500 8 H 2.158132 2.809086 4.138335 4.835006 4.747112 9 C 2.553798 3.933266 5.081130 6.021509 5.267192 10 H 2.782196 4.198459 5.169556 6.159668 5.368005 11 H 2.779483 4.214298 5.230879 6.216021 5.190123 12 C 3.929436 5.144035 6.419322 7.277545 6.690693 13 H 4.222870 5.274532 6.581668 7.367286 7.015554 14 C 5.112516 6.463916 7.639556 8.571327 7.792641 15 H 5.280291 6.678782 7.751050 8.721174 7.913121 16 H 5.263542 6.668635 7.773135 8.739718 7.775747 17 H 6.044446 7.319510 8.561333 9.448658 8.766957 18 H 4.205833 5.265143 6.611087 7.392449 6.865341 19 H 2.155039 2.830383 4.212362 4.903500 4.542997 20 H 1.102598 2.080119 2.679625 3.697909 2.974761 21 H 1.097832 2.144342 2.811533 3.815838 2.638063 22 H 2.790121 2.141165 1.269158 1.926424 1.863288 23 O 3.504847 3.313982 2.669323 3.271456 3.043926 24 C 4.506315 4.142757 3.580941 3.881905 4.183745 25 C 5.800772 5.261652 4.359865 4.402901 4.806853 26 H 6.670758 6.092395 5.279959 5.219367 5.821468 27 H 5.824083 5.053566 3.963502 3.786142 4.377380 28 H 6.147280 5.792472 4.824183 5.002115 5.054782 29 C 5.092658 5.111867 4.835064 5.295783 5.387364 30 H 4.529436 4.767828 4.799808 5.389567 5.392390 31 H 6.029637 5.944962 5.683423 6.008013 6.320609 32 H 5.493320 5.674030 5.284206 5.833354 5.640318 33 C 4.514045 3.833589 3.540186 3.574291 4.447352 34 H 3.868882 3.344003 3.478722 3.686543 4.449594 35 H 4.565274 3.559529 3.064031 2.796937 4.010387 36 H 5.535696 4.862560 4.604242 4.526268 5.520380 37 Br 3.086373 2.359239 3.162837 3.332332 3.396317 6 7 8 9 10 6 H 0.000000 7 C 2.741412 0.000000 8 H 2.549944 1.100505 0.000000 9 C 4.213188 1.532645 2.162081 0.000000 10 H 4.483186 2.165452 2.516815 1.100278 0.000000 11 H 4.720428 2.161638 3.069255 1.100452 1.757590 12 C 5.204468 2.562911 2.794008 1.534473 2.163302 13 H 5.120446 2.798878 2.579223 2.162494 2.509706 14 C 6.624865 3.931282 4.227905 2.558870 2.793002 15 H 6.848228 4.262882 4.462627 2.827840 2.615032 16 H 6.984600 4.245275 4.780841 2.823938 3.155663 17 H 7.379522 4.742977 4.910263 3.513507 3.799261 18 H 5.302869 2.775482 3.096031 2.160925 3.068147 19 H 2.944464 1.096903 1.758821 2.167659 3.074517 20 H 2.636090 2.164754 2.495810 2.801583 2.577513 21 H 3.062901 2.176142 3.076178 2.787972 3.095030 22 H 2.619091 4.150411 4.239618 5.152157 4.970806 23 O 3.668410 4.734232 4.721520 5.441253 4.972573 24 C 4.158106 5.523629 5.247133 6.284589 5.754774 25 C 5.335064 6.951911 6.732482 7.741462 7.217377 26 H 6.012512 7.709086 7.363765 8.508385 7.951985 27 H 5.160337 7.069962 6.915304 8.005262 7.612209 28 H 6.029569 7.367282 7.261800 7.998207 7.395638 29 C 5.076044 5.849611 5.476326 6.304478 5.561602 30 H 4.682740 5.063855 4.631201 5.412336 4.636576 31 H 5.757857 6.677922 6.172510 7.161366 6.415703 32 H 5.814168 6.337720 6.109872 6.610061 5.777351 33 C 3.458955 5.302778 4.803750 6.315980 5.961442 34 H 2.817719 4.419128 3.804770 5.436627 5.128967 35 H 3.186767 5.470069 5.062299 6.653557 6.451711 36 H 4.364301 6.191732 5.569059 7.168507 6.768065 37 Br 2.633534 3.450636 3.892931 4.771874 5.484903 11 12 13 14 15 11 H 0.000000 12 C 2.161358 0.000000 13 H 3.067958 1.099351 0.000000 14 C 2.772082 1.531520 2.163078 0.000000 15 H 3.130210 2.181780 2.528212 1.097220 0.000000 16 H 2.588055 2.181364 3.082598 1.097284 1.769845 17 H 3.781517 2.186158 2.508012 1.096327 1.771391 18 H 2.520947 1.099302 1.756211 2.162789 3.082585 19 H 2.521125 2.797998 3.129848 4.219544 4.788164 20 H 3.132022 4.229366 4.414541 5.256386 5.192470 21 H 2.561567 4.226436 4.760860 5.230102 5.448291 22 H 5.410988 6.526856 6.593921 7.648955 7.581379 23 O 5.761592 6.807108 6.805186 7.758460 7.490036 24 C 6.777579 7.504672 7.310541 8.488645 8.155574 25 C 8.147092 9.013829 8.853148 9.980744 9.631845 26 H 9.001837 9.694205 9.429210 10.666587 10.278877 27 H 8.348162 9.316833 9.209308 10.373664 10.126676 28 H 8.303381 9.331674 9.254579 10.175000 9.759889 29 C 6.887080 7.391063 7.102636 8.184602 7.674602 30 H 6.079408 6.403561 6.069345 7.174821 6.655409 31 H 7.825075 8.132394 7.726010 8.929210 8.388308 32 H 7.069392 7.762947 7.579663 8.403272 7.811944 33 C 6.957794 7.367540 7.026449 8.533270 8.324513 34 H 6.172451 6.383684 5.984400 7.585067 7.416428 35 H 7.214092 7.746786 7.476053 9.003966 8.907228 36 H 7.885496 8.108152 7.652262 9.253527 8.995149 37 Br 4.802361 5.636705 5.933165 7.001330 7.548467 16 17 18 19 20 16 H 0.000000 17 H 1.771534 0.000000 18 H 2.529122 2.505915 0.000000 19 H 4.432069 4.901699 2.559733 0.000000 20 H 5.478788 6.234200 4.749275 3.066253 0.000000 21 H 5.149531 6.214348 4.422651 2.539344 1.760206 22 H 7.862202 8.599870 6.916210 4.746719 2.408902 23 O 8.026143 8.728505 7.390445 5.546035 2.695552 24 C 8.897468 9.385456 8.127193 6.351708 3.698028 25 C 10.336900 10.901338 9.613238 7.719863 5.050291 26 H 11.101314 11.539870 10.316199 8.485724 5.911649 27 H 10.677818 11.304381 9.811101 7.716411 5.240101 28 H 10.457288 11.139607 9.985494 8.183847 5.318140 29 C 8.679709 9.038608 8.173599 6.818950 4.109857 30 H 7.727965 7.995960 7.223953 6.076412 3.539495 31 H 9.506117 9.715868 8.921212 7.627367 5.090794 32 H 8.810194 9.305346 8.600691 7.344555 4.439055 33 C 9.051212 9.328677 7.870501 5.994467 3.957990 34 H 8.159386 8.334745 6.879783 5.124463 3.375357 35 H 9.457070 9.807956 8.121451 6.001738 4.220834 36 H 9.850539 9.989418 8.636938 6.882783 4.961401 37 Br 7.041467 7.701616 5.281154 2.847694 4.092819 21 22 23 24 25 21 H 0.000000 22 H 3.223055 0.000000 23 O 3.955482 1.411634 0.000000 24 C 5.145949 2.369363 1.387843 0.000000 25 C 6.305271 3.251270 2.413345 1.551240 0.000000 26 H 7.264017 4.203719 3.380974 2.228990 1.099877 27 H 6.263572 3.075818 2.698143 2.181290 1.097255 28 H 6.508998 3.683121 2.648511 2.180615 1.097382 29 C 5.770123 3.610202 2.385538 1.550561 2.522472 30 H 5.282572 3.681019 2.633761 2.172692 3.475749 31 H 6.778126 4.490171 3.359028 2.225911 2.801491 32 H 6.006087 4.027041 2.639683 2.184815 2.768457 33 C 5.358507 2.668824 2.449528 1.551339 2.515390 34 H 4.835417 2.762884 2.712187 2.190302 3.481774 35 H 5.336258 2.481457 2.758935 2.193708 2.754826 36 H 6.420582 3.752813 3.396913 2.213417 2.783793 37 Br 3.163130 4.297262 5.599846 6.430393 7.406679 26 27 28 29 30 26 H 0.000000 27 H 1.777663 0.000000 28 H 1.780849 1.771859 0.000000 29 C 2.791935 3.480852 2.775729 0.000000 30 H 3.805264 4.319469 3.769264 1.096480 0.000000 31 H 2.621426 3.807824 3.163352 1.099653 1.781970 32 H 3.130824 3.776299 2.569107 1.097488 1.771144 33 C 2.791529 2.755547 3.475602 2.511233 2.754437 34 H 3.812296 3.759373 4.331795 2.773730 2.562931 35 H 3.118404 2.539452 3.762252 3.479767 3.769756 36 H 2.609170 3.135130 3.794346 2.752395 3.102401 37 Br 8.219881 6.998687 7.956474 7.461455 7.084257 31 32 33 34 35 31 H 0.000000 32 H 1.780416 0.000000 33 C 2.771915 3.475381 0.000000 34 H 3.132838 3.781857 1.098241 0.000000 35 H 3.782264 4.336298 1.097318 1.774679 0.000000 36 H 2.557060 3.766316 1.098730 1.776845 1.773382 37 Br 8.255784 8.029030 5.936940 5.430093 5.431444 36 37 36 H 0.000000 37 Br 6.877866 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.712291 0.154390 -0.592327 2 6 0 0.005149 -1.042355 -0.009375 3 6 0 1.149678 -1.555212 -0.718671 4 1 0 1.619898 -2.424459 -0.250299 5 1 0 0.965010 -1.740316 -1.783322 6 1 0 0.111567 -1.007888 1.073898 7 6 0 -1.825330 0.757379 0.269162 8 1 0 -1.412186 1.028908 1.252368 9 6 0 -2.470212 1.993203 -0.367912 10 1 0 -1.699343 2.755360 -0.556295 11 1 0 -2.876844 1.722816 -1.354084 12 6 0 -3.588757 2.604443 0.486400 13 1 0 -3.180415 2.894528 1.465011 14 6 0 -4.253440 3.817752 -0.170587 15 1 0 -3.524414 4.617155 -0.353250 16 1 0 -4.697815 3.549030 -1.137206 17 1 0 -5.049952 4.230322 0.459721 18 1 0 -4.347846 1.835829 0.690067 19 1 0 -2.588212 -0.008365 0.455826 20 1 0 0.083315 0.902984 -0.741796 21 1 0 -1.089589 -0.096696 -1.592245 22 1 0 1.973692 -0.589933 -0.719827 23 8 0 2.751885 0.569759 -0.925349 24 6 0 3.693559 0.842764 0.056907 25 6 0 5.082258 0.293089 -0.362279 26 1 0 5.879881 0.529396 0.357225 27 1 0 5.032024 -0.798009 -0.466924 28 1 0 5.364370 0.708779 -1.337913 29 6 0 3.794310 2.380854 0.225336 30 1 0 2.812456 2.775951 0.511921 31 1 0 4.527885 2.685525 0.985784 32 1 0 4.074735 2.845558 -0.728546 33 6 0 3.321289 0.230361 1.432781 34 1 0 2.333247 0.586087 1.754285 35 1 0 3.281187 -0.864498 1.371273 36 1 0 4.047160 0.494891 2.214027 37 35 0 -1.680919 -2.687172 0.123899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4255748 0.2513569 0.1672155 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1106.2099567656 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999955 0.001822 -0.000373 -0.009301 Ang= 1.09 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21611568. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 930. Iteration 1 A*A^-1 deviation from orthogonality is 6.25D-15 for 1837 1007. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 943. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2680 2679. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -3080.64436482 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0068 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 -0.000101775 -0.000242787 -0.000047489 2 6 0.000549594 0.000105315 0.000382914 3 6 0.000033390 -0.000711885 -0.000230888 4 1 -0.000104664 -0.000048274 -0.000154361 5 1 0.000075619 0.000135226 -0.000021275 6 1 -0.000138206 -0.000140166 0.000021854 7 6 -0.000218570 -0.000004492 0.000343710 8 1 0.000053403 0.000090783 -0.000082911 9 6 -0.000433871 -0.000030230 -0.000171808 10 1 -0.000007162 0.000046905 -0.000119503 11 1 -0.000051136 -0.000084096 0.000013462 12 6 0.000313565 -0.000073990 0.000146912 13 1 0.000036202 0.000085420 0.000018319 14 6 -0.000052490 0.000055484 -0.000315604 15 1 0.000001439 -0.000011952 -0.000064753 16 1 -0.000069873 0.000025108 -0.000056292 17 1 -0.000005265 0.000014838 -0.000037957 18 1 0.000053597 -0.000114427 -0.000006764 19 1 0.000302523 -0.000045241 -0.000296502 20 1 0.000269625 0.000208615 0.001015673 21 1 -0.000034082 0.000035761 -0.000065867 22 1 -0.000089496 -0.000339958 -0.000328129 23 8 -0.000707595 0.000026579 0.000644411 24 6 0.000376013 0.000341742 -0.001548487 25 6 -0.000107806 0.000109893 0.000045819 26 1 -0.000033106 -0.000026688 -0.000065316 27 1 0.000347157 -0.000157188 0.000414115 28 1 -0.000018816 0.000178082 0.000053247 29 6 0.000227557 0.000058582 0.000697359 30 1 -0.000300188 0.000621911 -0.000617549 31 1 0.000015492 0.000053748 -0.000044537 32 1 0.000062540 -0.000220000 0.000262875 33 6 -0.000214685 -0.000107135 0.000025404 34 1 0.000428798 -0.000105488 0.000162620 35 1 -0.000157244 -0.000090303 -0.000258950 36 1 -0.000097511 0.000052629 0.000034376 37 35 -0.000202972 0.000307680 0.000251873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548487 RMS 0.000293087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001335676 RMS 0.000294352 Search for a saddle point. Step number 6 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03720 -0.00052 0.00051 0.00136 0.00261 Eigenvalues --- 0.00336 0.00342 0.00403 0.00413 0.00427 Eigenvalues --- 0.00589 0.00848 0.01409 0.01765 0.02366 Eigenvalues --- 0.02781 0.03236 0.03435 0.03770 0.03988 Eigenvalues --- 0.04176 0.04255 0.04345 0.04362 0.04399 Eigenvalues --- 0.04522 0.04544 0.04590 0.04638 0.04662 Eigenvalues --- 0.04694 0.04731 0.04874 0.04906 0.04940 Eigenvalues --- 0.05274 0.05528 0.05795 0.06180 0.06287 Eigenvalues --- 0.06809 0.07102 0.07243 0.07528 0.08035 Eigenvalues --- 0.08548 0.09129 0.09757 0.10295 0.10934 Eigenvalues --- 0.11462 0.11636 0.11917 0.11957 0.12079 Eigenvalues --- 0.12411 0.12900 0.13140 0.13378 0.13803 Eigenvalues --- 0.13957 0.14261 0.14301 0.14716 0.15157 Eigenvalues --- 0.17044 0.17538 0.18009 0.19238 0.19450 Eigenvalues --- 0.22424 0.24173 0.24358 0.24981 0.25867 Eigenvalues --- 0.27541 0.31654 0.32627 0.32737 0.32826 Eigenvalues --- 0.32981 0.33037 0.33108 0.33271 0.33329 Eigenvalues --- 0.33375 0.33740 0.33898 0.33980 0.34034 Eigenvalues --- 0.34138 0.34227 0.34251 0.34357 0.34682 Eigenvalues --- 0.34808 0.34819 0.35189 0.35239 0.35407 Eigenvalues --- 0.35499 0.36415 0.39015 0.39569 0.40152 Eigenvectors required to have negative eigenvalues: R24 R7 R10 A70 A44 1 0.70391 -0.44885 -0.39487 -0.12654 0.12554 R5 D20 D22 A18 A43 1 0.11709 -0.11129 0.08908 0.07749 -0.07447 RFO step: Lambda0=2.422934548D-06 Lambda=-1.35672859D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10606566 RMS(Int)= 0.04267759 Iteration 2 RMS(Cart)= 0.14588837 RMS(Int)= 0.02002667 Iteration 3 RMS(Cart)= 0.12246952 RMS(Int)= 0.00405343 Iteration 4 RMS(Cart)= 0.00726875 RMS(Int)= 0.00008902 Iteration 5 RMS(Cart)= 0.00001279 RMS(Int)= 0.00008846 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85765 -0.00070 0.00000 -0.00119 -0.00131 2.85634 R2 2.89357 0.00032 0.00000 0.00049 0.00042 2.89399 R3 2.08361 -0.00008 0.00000 0.00133 0.00133 2.08494 R4 2.07460 -0.00003 0.00000 0.00038 0.00038 2.07498 R5 2.72282 -0.00070 0.00000 -0.00335 -0.00335 2.71947 R6 2.05797 0.00002 0.00000 -0.00077 -0.00077 2.05720 R7 4.45832 -0.00015 0.00000 0.00700 0.00696 4.46528 R8 2.06670 -0.00015 0.00000 -0.00041 -0.00041 2.06629 R9 2.07168 -0.00004 0.00000 -0.00105 -0.00105 2.07063 R10 2.39836 0.00054 0.00000 0.00778 0.00778 2.40614 R11 2.07965 0.00004 0.00000 -0.00022 -0.00022 2.07943 R12 2.89628 0.00052 0.00000 0.00144 0.00144 2.89772 R13 2.07285 -0.00013 0.00000 -0.00167 -0.00163 2.07121 R14 2.07922 0.00007 0.00000 0.00013 0.00013 2.07935 R15 2.07955 0.00005 0.00000 0.00068 0.00068 2.08023 R16 2.89973 -0.00009 0.00000 -0.00244 -0.00244 2.89729 R17 2.07747 0.00006 0.00000 0.00026 0.00026 2.07773 R18 2.89415 0.00042 0.00000 0.00059 0.00059 2.89474 R19 2.07738 0.00006 0.00000 0.00052 0.00052 2.07790 R20 2.07345 0.00001 0.00000 -0.00001 -0.00001 2.07343 R21 2.07357 -0.00004 0.00000 -0.00006 -0.00006 2.07350 R22 2.07176 0.00002 0.00000 -0.00001 -0.00001 2.07174 R23 5.38136 0.00023 0.00000 0.01344 0.01356 5.39492 R24 2.66760 0.00065 0.00000 -0.00146 -0.00146 2.66614 R25 2.62264 0.00036 0.00000 -0.00071 -0.00071 2.62193 R26 2.93142 0.00042 0.00000 0.00167 0.00167 2.93309 R27 2.93014 0.00009 0.00000 -0.00231 -0.00231 2.92783 R28 2.93161 -0.00003 0.00000 0.00284 0.00284 2.93445 R29 2.07847 -0.00004 0.00000 0.00001 0.00001 2.07848 R30 2.07351 0.00044 0.00000 0.00246 0.00246 2.07598 R31 2.07375 -0.00006 0.00000 0.00008 0.00008 2.07383 R32 2.07205 0.00039 0.00000 0.00135 0.00135 2.07339 R33 2.07804 0.00004 0.00000 -0.00046 -0.00046 2.07758 R34 2.07395 -0.00007 0.00000 -0.00009 -0.00009 2.07386 R35 2.07537 -0.00039 0.00000 -0.00131 -0.00131 2.07406 R36 2.07363 -0.00018 0.00000 -0.00048 -0.00048 2.07315 R37 2.07630 0.00008 0.00000 0.00111 0.00111 2.07741 A1 2.02598 0.00024 0.00000 0.01430 0.01392 2.03990 A2 1.82061 -0.00079 0.00000 -0.02093 -0.02081 1.79980 A3 1.91046 0.00000 0.00000 -0.00274 -0.00270 1.90776 A4 1.91072 0.00052 0.00000 0.00774 0.00799 1.91872 A5 1.93124 -0.00011 0.00000 -0.00187 -0.00182 1.92942 A6 1.85438 0.00009 0.00000 0.00179 0.00165 1.85603 A7 2.05870 -0.00062 0.00000 -0.00916 -0.00903 2.04967 A8 1.98753 0.00016 0.00000 0.00222 0.00222 1.98975 A9 1.80746 0.00013 0.00000 0.01319 0.01281 1.82027 A10 2.00790 0.00029 0.00000 0.00220 0.00212 2.01002 A11 1.92553 0.00043 0.00000 0.00360 0.00389 1.92943 A12 1.60651 -0.00025 0.00000 -0.00984 -0.00983 1.59668 A13 1.99721 -0.00023 0.00000 0.00309 0.00310 2.00031 A14 1.98708 0.00025 0.00000 0.00593 0.00596 1.99304 A15 1.81880 -0.00025 0.00000 -0.02305 -0.02303 1.79577 A16 1.93278 0.00006 0.00000 0.00262 0.00250 1.93528 A17 1.90260 0.00013 0.00000 0.00254 0.00247 1.90506 A18 1.80997 0.00005 0.00000 0.00752 0.00752 1.81749 A19 1.90384 -0.00006 0.00000 0.00602 0.00608 1.90992 A20 1.97091 0.00033 0.00000 -0.00536 -0.00526 1.96565 A21 1.90327 -0.00016 0.00000 0.00339 0.00304 1.90631 A22 1.90750 -0.00012 0.00000 0.00003 -0.00002 1.90748 A23 1.85595 0.00003 0.00000 0.00272 0.00272 1.85867 A24 1.91878 -0.00003 0.00000 -0.00622 -0.00604 1.91274 A25 1.91232 0.00001 0.00000 0.00264 0.00264 1.91495 A26 1.90695 -0.00002 0.00000 -0.00010 -0.00010 1.90685 A27 1.97848 0.00012 0.00000 -0.00092 -0.00092 1.97757 A28 1.85006 0.00004 0.00000 0.00132 0.00132 1.85138 A29 1.90721 -0.00010 0.00000 -0.00054 -0.00054 1.90667 A30 1.90440 -0.00005 0.00000 -0.00227 -0.00227 1.90213 A31 1.90705 -0.00020 0.00000 -0.00226 -0.00226 1.90479 A32 1.97480 0.00050 0.00000 0.00173 0.00173 1.97653 A33 1.90497 -0.00017 0.00000 -0.00248 -0.00248 1.90249 A34 1.91137 -0.00016 0.00000 0.00066 0.00066 1.91203 A35 1.85049 0.00012 0.00000 0.00162 0.00161 1.85210 A36 1.91102 -0.00012 0.00000 0.00072 0.00072 1.91174 A37 1.93933 0.00008 0.00000 0.00105 0.00105 1.94037 A38 1.93868 0.00007 0.00000 -0.00016 -0.00016 1.93852 A39 1.94638 -0.00001 0.00000 -0.00042 -0.00042 1.94596 A40 1.87638 -0.00005 0.00000 0.00013 0.00013 1.87652 A41 1.87996 -0.00004 0.00000 -0.00039 -0.00039 1.87957 A42 1.88010 -0.00005 0.00000 -0.00024 -0.00024 1.87986 A43 1.99904 0.00001 0.00000 -0.00464 -0.00516 1.99388 A44 2.01818 0.00066 0.00000 0.00416 0.00416 2.02234 A45 1.92459 0.00007 0.00000 0.01146 0.01144 1.93603 A46 1.89241 0.00071 0.00000 -0.00893 -0.00891 1.88350 A47 1.96842 -0.00063 0.00000 -0.00624 -0.00628 1.96214 A48 1.89936 -0.00072 0.00000 -0.00750 -0.00750 1.89186 A49 1.89084 0.00034 0.00000 0.00610 0.00611 1.89694 A50 1.88687 0.00020 0.00000 0.00479 0.00479 1.89166 A51 1.97828 -0.00021 0.00000 0.00102 0.00101 1.97930 A52 1.91468 0.00051 0.00000 0.00746 0.00745 1.92213 A53 1.91363 0.00006 0.00000 -0.00549 -0.00549 1.90815 A54 1.88518 -0.00010 0.00000 -0.00213 -0.00214 1.88304 A55 1.88996 -0.00006 0.00000 -0.00005 -0.00006 1.88991 A56 1.87932 -0.00020 0.00000 -0.00093 -0.00092 1.87840 A57 1.90460 0.00127 0.00000 0.01662 0.01663 1.92123 A58 1.97501 -0.00006 0.00000 -0.00619 -0.00620 1.96881 A59 1.92007 -0.00067 0.00000 -0.00391 -0.00393 1.91614 A60 1.89313 -0.00056 0.00000 -0.00281 -0.00280 1.89033 A61 1.87905 -0.00017 0.00000 -0.00329 -0.00329 1.87576 A62 1.88944 0.00018 0.00000 -0.00049 -0.00053 1.88891 A63 1.92587 -0.00031 0.00000 -0.00698 -0.00697 1.91890 A64 1.93150 0.00006 0.00000 0.00626 0.00626 1.93775 A65 1.95740 0.00021 0.00000 0.00583 0.00582 1.96323 A66 1.88253 -0.00006 0.00000 -0.00379 -0.00378 1.87875 A67 1.88412 0.00009 0.00000 0.00307 0.00309 1.88720 A68 1.87992 0.00000 0.00000 -0.00477 -0.00479 1.87512 A69 1.13564 -0.00003 0.00000 0.00645 0.00599 1.14163 A70 3.06267 0.00134 0.00000 -0.04006 -0.04003 3.02264 A71 3.31808 -0.00005 0.00000 -0.00404 -0.00402 3.31405 D1 -3.03006 0.00015 0.00000 -0.03284 -0.03293 -3.06299 D2 -0.59748 0.00005 0.00000 -0.03798 -0.03800 -0.63549 D3 1.12078 -0.00012 0.00000 -0.04210 -0.04229 1.07850 D4 -0.92641 0.00038 0.00000 -0.02979 -0.02987 -0.95628 D5 1.50617 0.00028 0.00000 -0.03492 -0.03494 1.47122 D6 -3.05876 0.00011 0.00000 -0.03904 -0.03923 -3.09798 D7 1.05199 0.00010 0.00000 -0.03928 -0.03923 1.01276 D8 -2.79861 0.00000 0.00000 -0.04442 -0.04431 -2.84292 D9 -1.08035 -0.00017 0.00000 -0.04854 -0.04859 -1.12894 D10 0.98260 -0.00010 0.00000 0.00179 0.00187 0.98446 D11 3.10713 -0.00008 0.00000 0.00252 0.00262 3.10976 D12 -1.03752 -0.00001 0.00000 -0.00663 -0.00647 -1.04398 D13 -1.07190 0.00037 0.00000 0.01373 0.01371 -1.05819 D14 1.05264 0.00039 0.00000 0.01447 0.01447 1.06710 D15 -3.09201 0.00046 0.00000 0.00531 0.00538 -3.08664 D16 -3.10997 0.00001 0.00000 0.00800 0.00794 -3.10202 D17 -0.98543 0.00003 0.00000 0.00874 0.00870 -0.97673 D18 1.15310 0.00010 0.00000 -0.00042 -0.00039 1.15271 D19 -3.13461 -0.00011 0.00000 0.00514 0.00526 -3.12935 D20 -0.88723 -0.00000 0.00000 0.01736 0.01748 -0.86976 D21 1.07244 0.00002 0.00000 0.01556 0.01564 1.08807 D22 0.72401 0.00005 0.00000 0.01040 0.01042 0.73443 D23 2.97138 0.00016 0.00000 0.02262 0.02264 2.99403 D24 -1.35213 0.00018 0.00000 0.02082 0.02080 -1.33133 D25 -1.06358 -0.00003 0.00000 0.01917 0.01907 -1.04452 D26 1.18379 0.00008 0.00000 0.03139 0.03129 1.21508 D27 -3.13972 0.00010 0.00000 0.02959 0.02945 -3.11027 D28 -0.54930 0.00016 0.00000 0.03717 0.03726 -0.51204 D29 -2.76807 0.00058 0.00000 0.03766 0.03758 -2.73049 D30 1.46075 0.00027 0.00000 0.03871 0.03867 1.49942 D31 1.57399 -0.00035 0.00000 0.14406 0.14406 1.71805 D32 -0.60570 -0.00012 0.00000 0.15938 0.15949 -0.44620 D33 -2.66067 0.00003 0.00000 0.14179 0.14168 -2.51899 D34 -1.00766 -0.00004 0.00000 -0.02930 -0.02939 -1.03705 D35 1.01217 0.00000 0.00000 -0.02630 -0.02639 0.98578 D36 3.14007 0.00000 0.00000 -0.02991 -0.03000 3.11008 D37 1.11482 0.00002 0.00000 -0.02519 -0.02519 1.08963 D38 3.13464 0.00006 0.00000 -0.02218 -0.02218 3.11246 D39 -1.02064 0.00006 0.00000 -0.02580 -0.02579 -1.04643 D40 -3.13750 -0.00004 0.00000 -0.02544 -0.02535 3.12033 D41 -1.11768 0.00000 0.00000 -0.02244 -0.02235 -1.14002 D42 1.01023 0.00000 0.00000 -0.02605 -0.02596 0.98427 D43 0.36526 0.00005 0.00000 0.03886 0.03889 0.40415 D44 -1.68538 0.00019 0.00000 0.02859 0.02868 -1.65670 D45 2.53481 0.00034 0.00000 0.03029 0.03034 2.56516 D46 1.03242 -0.00006 0.00000 0.00183 0.00183 1.03425 D47 -3.11635 -0.00006 0.00000 0.00221 0.00221 -3.11413 D48 -0.98388 -0.00000 0.00000 0.00251 0.00251 -0.98137 D49 -1.10587 -0.00007 0.00000 -0.00054 -0.00054 -1.10641 D50 1.02855 -0.00008 0.00000 -0.00016 -0.00016 1.02839 D51 -3.12217 -0.00001 0.00000 0.00014 0.00014 -3.12203 D52 -3.12144 -0.00004 0.00000 -0.00057 -0.00057 -3.12201 D53 -0.98702 -0.00004 0.00000 -0.00018 -0.00018 -0.98720 D54 1.14545 0.00002 0.00000 0.00012 0.00011 1.14557 D55 -1.04782 0.00002 0.00000 -0.00083 -0.00083 -1.04866 D56 1.04020 0.00006 0.00000 -0.00008 -0.00008 1.04013 D57 3.13765 0.00003 0.00000 -0.00077 -0.00077 3.13688 D58 1.08418 -0.00001 0.00000 -0.00207 -0.00207 1.08211 D59 -3.11098 0.00003 0.00000 -0.00132 -0.00132 -3.11229 D60 -1.01353 0.00000 0.00000 -0.00201 -0.00201 -1.01554 D61 3.10628 -0.00002 0.00000 0.00065 0.00065 3.10693 D62 -1.08888 0.00002 0.00000 0.00141 0.00141 -1.08747 D63 1.00857 -0.00001 0.00000 0.00071 0.00071 1.00928 D64 0.12680 -0.00028 0.00000 -0.05174 -0.05161 0.07519 D65 1.67963 -0.00055 0.00000 -0.54007 -0.54006 1.13957 D66 -2.52567 -0.00095 0.00000 -0.54791 -0.54796 -3.07363 D67 -0.43670 -0.00061 0.00000 -0.55182 -0.55178 -0.98848 D68 3.08773 0.00029 0.00000 -0.00418 -0.00423 3.08351 D69 -1.08676 0.00037 0.00000 -0.00089 -0.00092 -1.08768 D70 0.97366 0.00047 0.00000 -0.00086 -0.00090 0.97276 D71 1.01409 -0.00018 0.00000 0.00449 0.00450 1.01858 D72 3.12278 -0.00010 0.00000 0.00779 0.00781 3.13059 D73 -1.09999 -0.00000 0.00000 0.00782 0.00782 -1.09216 D74 -1.03354 -0.00022 0.00000 -0.00048 -0.00045 -1.03398 D75 1.07516 -0.00014 0.00000 0.00282 0.00286 1.07802 D76 3.13558 -0.00004 0.00000 0.00285 0.00288 3.13846 D77 1.03802 -0.00003 0.00000 -0.01176 -0.01178 1.02624 D78 -3.13567 0.00011 0.00000 -0.00768 -0.00772 3.13979 D79 -1.01986 -0.00019 0.00000 -0.01538 -0.01539 -1.03526 D80 3.13174 0.00006 0.00000 -0.00753 -0.00751 3.12423 D81 -1.04195 0.00019 0.00000 -0.00346 -0.00345 -1.04540 D82 1.07385 -0.00010 0.00000 -0.01115 -0.01112 1.06273 D83 -1.10130 0.00019 0.00000 -0.00172 -0.00171 -1.10301 D84 1.00819 0.00032 0.00000 0.00236 0.00235 1.01054 D85 3.12399 0.00003 0.00000 -0.00534 -0.00532 3.11867 D86 -0.99024 -0.00015 0.00000 0.05356 0.05354 -0.93670 D87 1.09204 -0.00038 0.00000 0.04837 0.04834 1.14038 D88 -3.09142 -0.00019 0.00000 0.05057 0.05056 -3.04087 D89 -3.12565 -0.00007 0.00000 0.03882 0.03884 -3.08681 D90 -1.04336 -0.00031 0.00000 0.03362 0.03364 -1.00972 D91 1.05636 -0.00011 0.00000 0.03582 0.03586 1.09222 D92 1.10192 0.00049 0.00000 0.04177 0.04176 1.14369 D93 -3.09898 0.00025 0.00000 0.03658 0.03656 -3.06242 D94 -0.99926 0.00044 0.00000 0.03878 0.03878 -0.96048 Item Value Threshold Converged? Maximum Force 0.001336 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 1.231110 0.001800 NO RMS Displacement 0.330984 0.001200 NO Predicted change in Energy=-1.358668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003465 -0.254596 0.192216 2 6 0 0.119779 -0.086762 1.689868 3 6 0 1.435910 0.120798 2.233634 4 1 0 1.467919 0.224378 3.321681 5 1 0 2.183678 -0.601646 1.887882 6 1 0 -0.664624 0.527277 2.128930 7 6 0 -1.410889 -0.368269 -0.383952 8 1 0 -1.998982 0.513167 -0.087187 9 6 0 -1.417100 -0.490181 -1.912492 10 1 0 -0.934807 0.393143 -2.357347 11 1 0 -0.803975 -1.354609 -2.210201 12 6 0 -2.823202 -0.649130 -2.502626 13 1 0 -3.431906 0.222919 -2.223560 14 6 0 -2.824971 -0.809168 -4.026073 15 1 0 -2.377056 0.063988 -4.516837 16 1 0 -2.247990 -1.691358 -4.330693 17 1 0 -3.842771 -0.925224 -4.416627 18 1 0 -3.308921 -1.520828 -2.040791 19 1 0 -1.910989 -1.238603 0.056187 20 1 0 0.497974 0.650182 -0.200360 21 1 0 0.619057 -1.106126 -0.126561 22 1 0 1.794247 1.219293 1.698718 23 8 0 2.216454 2.278493 0.867833 24 6 0 2.126686 3.550198 1.415342 25 6 0 3.094000 3.704988 2.619264 26 1 0 3.098478 4.717539 3.048755 27 1 0 2.820248 3.001200 3.417120 28 1 0 4.115073 3.462630 2.298313 29 6 0 2.538148 4.569382 0.323365 30 1 0 1.881405 4.471299 -0.550077 31 1 0 2.493648 5.610516 0.673733 32 1 0 3.563096 4.362971 -0.010183 33 6 0 0.687092 3.891875 1.886668 34 1 0 -0.023103 3.734966 1.064711 35 1 0 0.381317 3.245088 2.718365 36 1 0 0.592046 4.932918 2.226799 37 35 0 -0.841828 -2.055778 2.574001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511509 0.000000 3 C 2.521945 1.439084 0.000000 4 H 3.488208 2.139416 1.093435 0.000000 5 H 2.783713 2.136351 1.095731 1.802889 0.000000 6 H 2.192836 1.088626 2.142063 2.462142 3.073337 7 C 1.531434 2.592860 3.898103 4.729745 4.258710 8 H 2.162712 2.829662 4.163970 4.870645 4.757978 9 C 2.550157 3.937226 5.069844 6.019178 5.236494 10 H 2.792882 4.209799 5.174125 6.168706 5.360646 11 H 2.762896 4.203724 5.190528 6.185177 5.127115 12 C 3.925287 5.153097 6.415994 7.286926 6.659404 13 H 4.226792 5.293892 6.600958 7.399864 7.008470 14 C 5.108969 6.470349 7.629147 8.572434 7.752709 15 H 5.286166 6.691793 7.753114 8.732234 7.890740 16 H 5.252622 6.665450 7.742442 8.719911 7.713484 17 H 6.040257 7.327627 8.554800 9.455497 8.727522 18 H 4.190652 5.265961 6.593866 7.390538 6.815278 19 H 2.156828 2.849503 4.217935 4.921461 4.530686 20 H 1.103303 2.063754 2.661635 3.677891 2.961323 21 H 1.098033 2.141915 2.782645 3.792253 2.600100 22 H 2.765646 2.123606 1.273276 1.931413 1.871699 23 O 3.430789 3.265917 2.670263 3.286498 3.055614 24 C 4.525546 4.162994 3.592709 3.889625 4.179038 25 C 5.578555 4.907864 3.967920 3.905404 4.462141 26 H 6.516214 5.813822 4.955661 4.787662 5.520708 27 H 5.379078 4.451004 3.407895 3.090088 3.965386 28 H 5.929480 5.378732 4.283683 4.305925 4.518527 29 C 5.450925 5.421763 4.965274 5.386497 5.414138 30 H 5.139235 5.375556 5.184050 5.761755 5.636470 31 H 6.390024 6.255139 5.804231 6.088862 6.337287 32 H 5.833855 5.877647 5.249349 5.711308 5.491163 33 C 4.531196 4.023695 3.860328 4.014909 4.736191 34 H 4.083939 3.875157 4.069067 4.431850 4.934947 35 H 4.332666 3.496775 3.332915 3.266403 4.328461 36 H 5.603237 5.070357 4.885556 4.912868 5.768844 37 Br 3.103494 2.362923 3.168821 3.330625 3.426214 6 7 8 9 10 6 H 0.000000 7 C 2.770107 0.000000 8 H 2.586867 1.100388 0.000000 9 C 4.234918 1.533406 2.162645 0.000000 10 H 4.496406 2.168107 2.510080 1.100347 0.000000 11 H 4.731698 2.162497 3.069824 1.100813 1.758809 12 C 5.243539 2.561697 2.804393 1.533181 2.161822 13 H 5.166687 2.796100 2.588746 2.159796 2.506468 14 C 6.658622 3.931802 4.236231 2.559508 2.793371 15 H 6.878464 4.266270 4.468389 2.830411 2.617598 16 H 7.011142 4.245947 4.788453 2.825049 3.156532 17 H 7.419885 4.742016 4.920628 3.513380 3.799340 18 H 5.345429 2.770565 3.109605 2.158167 3.065928 19 H 2.994665 1.096039 1.759828 2.163275 3.072567 20 H 2.606210 2.171338 2.503272 2.810575 2.602214 21 H 3.066445 2.175170 3.078602 2.777566 3.104627 22 H 2.590370 4.138933 4.251666 5.126002 4.958016 23 O 3.599685 4.661537 4.668869 5.347754 4.887409 24 C 4.175964 5.577301 5.338754 6.321200 5.794214 25 C 4.946264 6.775305 6.591742 7.647632 7.208762 26 H 5.706602 7.614678 7.314026 8.492630 8.012098 27 H 4.463638 6.610900 6.457202 7.651773 7.365247 28 H 5.611639 7.239240 7.195249 7.997533 7.523177 29 C 5.464103 6.362043 6.099752 6.800163 6.057111 30 H 5.405058 5.855615 5.562237 6.111677 5.275285 31 H 6.158863 7.218725 6.837082 7.694220 6.939937 32 H 6.096062 6.874945 6.764883 7.209315 6.442037 33 C 3.634054 5.263655 4.746237 6.169575 5.734399 34 H 3.439968 4.567397 3.951071 5.353395 4.869236 35 H 2.971183 5.088490 4.582613 6.215415 5.968972 36 H 4.582409 6.239420 5.621580 7.111990 6.629874 37 Br 2.627102 3.452680 3.875617 4.786507 5.506727 11 12 13 14 15 11 H 0.000000 12 C 2.158816 0.000000 13 H 3.065093 1.099486 0.000000 14 C 2.771159 1.531831 2.163938 0.000000 15 H 3.131704 2.182802 2.529246 1.097214 0.000000 16 H 2.587483 2.181498 3.083200 1.097251 1.769900 17 H 3.779811 2.186127 2.509300 1.096320 1.771131 18 H 2.516164 1.099579 1.757608 2.163796 3.083962 19 H 2.524965 2.779772 3.105879 4.205309 4.777709 20 H 3.123094 4.244861 4.440704 5.273305 5.219328 21 H 2.535413 4.207574 4.751218 5.211114 5.442461 22 H 5.353072 6.516374 6.609819 7.630536 7.574142 23 O 5.638857 6.732689 6.759147 7.674629 7.416133 24 C 6.766866 7.581967 7.430367 8.551724 8.223631 25 C 8.007338 8.955745 8.841109 9.978593 9.701199 26 H 8.930663 9.730635 9.520758 10.755693 10.434327 27 H 7.985913 8.956385 8.867105 10.089030 9.929091 28 H 8.229795 9.385906 9.375498 10.315538 10.007235 29 C 7.258265 7.997697 7.811537 8.752683 8.239257 30 H 6.626348 7.222504 7.005752 7.881362 7.300278 31 H 8.228266 8.805755 8.516613 9.570174 9.023843 32 H 7.523438 8.492245 8.424318 9.147995 8.606776 33 C 6.821525 7.225565 6.879052 8.330360 8.065146 34 H 6.102343 6.307674 5.896367 7.376700 7.083138 35 H 6.844918 7.258969 6.935186 8.497337 8.371151 36 H 7.821051 8.074072 7.627711 9.151283 8.831685 37 Br 4.835458 5.628201 5.909108 7.003418 7.558459 16 17 18 19 20 16 H 0.000000 17 H 1.771347 0.000000 18 H 2.529487 2.506859 0.000000 19 H 4.423038 4.882218 2.535977 0.000000 20 H 5.484777 6.253070 4.753201 3.071876 0.000000 21 H 5.122224 6.192359 4.389222 2.540094 1.762023 22 H 7.820829 8.589085 6.894528 4.740035 2.368694 23 O 7.919321 8.654682 7.309220 5.483111 2.597230 24 C 8.923487 9.469725 8.197926 6.409581 3.697741 25 C 10.293654 10.911527 9.488027 7.487213 4.901170 26 H 11.140688 11.651337 10.289580 8.338216 5.819172 27 H 10.379583 11.008189 9.370392 7.187239 4.899633 28 H 10.535458 11.299158 9.938731 7.965057 5.218873 29 C 9.152280 9.663040 8.767446 7.321126 4.449351 30 H 8.326062 8.765778 8.066431 6.881336 4.078862 31 H 10.042150 10.429663 9.586163 8.166554 5.417718 32 H 9.438773 10.110818 9.271844 7.832473 4.818293 33 C 8.856792 9.135405 7.790405 6.035104 3.860054 34 H 7.969034 8.145693 6.932829 5.414575 3.374584 35 H 8.998388 9.281301 7.679934 5.696082 3.907186 36 H 9.744103 9.905582 8.664913 7.004599 4.923594 37 Br 7.055841 7.691079 5.260135 2.854868 4.100533 21 22 23 24 25 21 H 0.000000 22 H 3.181240 0.000000 23 O 3.872485 1.410863 0.000000 24 C 5.131449 2.371484 1.387465 0.000000 25 C 6.067266 2.952192 2.423321 1.552122 0.000000 26 H 7.081330 3.970055 3.388707 2.230493 1.099883 27 H 5.854318 2.679697 2.717671 2.188502 1.098559 28 H 6.243050 3.283033 2.655788 2.177380 1.097423 29 C 6.008055 3.697037 2.376574 1.549338 2.515412 30 H 5.734157 3.954772 2.632703 2.184368 3.478842 31 H 7.019105 4.563178 3.349163 2.220260 2.788647 32 H 6.212240 3.991476 2.632377 2.180824 2.750815 33 C 5.388667 2.898933 2.445398 1.552843 2.522861 34 H 5.026696 3.167544 2.678747 2.186018 3.483369 35 H 5.204152 2.672059 2.779659 2.199380 2.753175 36 H 6.481442 3.938930 3.395801 2.219346 2.814537 37 Br 3.213885 4.294311 5.572253 6.448375 6.977049 26 27 28 29 30 26 H 0.000000 27 H 1.777336 0.000000 28 H 1.780849 1.772348 0.000000 29 C 2.786336 3.479956 2.758987 0.000000 30 H 3.807032 4.333736 3.757660 1.097193 0.000000 31 H 2.608439 3.800180 3.143515 1.099408 1.780553 32 H 3.114271 3.762000 2.538590 1.097442 1.769549 33 C 2.801241 2.772353 3.479189 2.515817 2.774859 34 H 3.827028 3.762563 4.326712 2.793894 2.603244 35 H 3.108091 2.548749 3.763602 3.484493 3.799549 36 H 2.646545 3.180139 3.818191 2.746367 3.096221 37 Br 7.850428 6.300371 7.422917 7.770607 7.731662 31 32 33 34 35 31 H 0.000000 32 H 1.779840 0.000000 33 C 2.772829 3.477265 0.000000 34 H 3.163002 3.796131 1.097547 0.000000 35 H 3.773289 4.338012 1.097065 1.771470 0.000000 36 H 2.547007 3.762455 1.099316 1.778748 1.770540 37 Br 8.573709 8.202542 6.179369 6.039949 5.442069 36 37 36 H 0.000000 37 Br 7.142718 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.715816 0.179992 -0.562660 2 6 0 0.002196 -1.030358 -0.011142 3 6 0 1.139726 -1.518186 -0.745317 4 1 0 1.616455 -2.401739 -0.312115 5 1 0 0.956167 -1.658972 -1.816351 6 1 0 0.119149 -1.020863 1.071142 7 6 0 -1.857381 0.752521 0.282519 8 1 0 -1.480938 1.000344 1.286375 9 6 0 -2.486791 2.001984 -0.345192 10 1 0 -1.721460 2.783655 -0.463611 11 1 0 -2.836266 1.761162 -1.360899 12 6 0 -3.660553 2.562800 0.466235 13 1 0 -3.309536 2.823034 1.475162 14 6 0 -4.312656 3.788191 -0.181596 15 1 0 -3.591596 4.607386 -0.295039 16 1 0 -4.699141 3.547789 -1.179993 17 1 0 -5.150088 4.162239 0.418998 18 1 0 -4.413689 1.772779 0.599379 19 1 0 -2.625908 -0.016825 0.419539 20 1 0 0.090641 0.926514 -0.660688 21 1 0 -1.062025 -0.036482 -1.581951 22 1 0 1.951563 -0.538578 -0.695118 23 8 0 2.669793 0.668771 -0.825454 24 6 0 3.714949 0.851030 0.068689 25 6 0 4.836057 -0.195927 -0.168123 26 1 0 5.712001 -0.052589 0.481430 27 1 0 4.449563 -1.209520 0.005316 28 1 0 5.169189 -0.141504 -1.212345 29 6 0 4.306115 2.263027 -0.170548 30 1 0 3.530195 3.025448 -0.027392 31 1 0 5.144856 2.493365 0.501878 32 1 0 4.662783 2.346053 -1.205089 33 6 0 3.251891 0.758154 1.547970 34 1 0 2.419774 1.451829 1.724055 35 1 0 2.898547 -0.252551 1.787081 36 1 0 4.056316 1.002084 2.256416 37 35 0 -1.672895 -2.691531 0.122927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4271155 0.2477252 0.1658771 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1103.6836533068 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999894 0.013767 0.000081 0.004709 Ang= 1.67 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 22048563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2696. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2688 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2701. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-14 for 1792 1750. Error on total polarization charges = 0.01107 SCF Done: E(RB3LYP) = -3080.64452622 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0068 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 0.000220809 0.000208254 0.000716747 2 6 0.000004990 -0.000665086 0.000224239 3 6 -0.000443912 0.000127078 0.001021480 4 1 -0.000073590 0.000149309 -0.000032220 5 1 0.000008423 -0.000070415 -0.000100652 6 1 -0.000188405 0.000004556 0.000093972 7 6 0.000654184 0.000247864 -0.000466136 8 1 0.000177405 -0.000001394 0.000206844 9 6 -0.000029659 -0.000068876 -0.000373719 10 1 0.000196303 -0.000079861 0.000066846 11 1 0.000036665 0.000157279 0.000171978 12 6 -0.000179369 0.000106089 0.000133286 13 1 -0.000230946 -0.000114288 -0.000109928 14 6 -0.000148915 0.000037582 -0.000120034 15 1 0.000035904 0.000012836 0.000018041 16 1 -0.000037645 0.000009062 -0.000049558 17 1 -0.000023143 0.000009871 -0.000038766 18 1 -0.000123827 0.000099426 -0.000236406 19 1 0.000237030 -0.000222104 0.000480896 20 1 -0.000137015 -0.000591088 -0.000390034 21 1 -0.000103646 0.000022955 -0.000140971 22 1 -0.000361825 0.000827527 -0.001112557 23 8 -0.000183909 -0.000058878 0.001308259 24 6 0.000711956 0.000020150 -0.001067787 25 6 -0.000067033 -0.000832685 0.000214199 26 1 -0.000189968 -0.000113090 -0.000303659 27 1 0.000088392 0.000456706 -0.000371032 28 1 0.000047596 0.000186277 0.000380324 29 6 0.000246700 0.000887047 0.000326709 30 1 -0.000575745 -0.000117549 0.000201955 31 1 0.000066001 0.000278070 -0.000191881 32 1 0.000013794 -0.000089668 0.000109015 33 6 -0.000176379 0.000058634 -0.000413090 34 1 0.000404244 0.000331299 -0.000193131 35 1 0.000375127 -0.001035254 -0.000040883 36 1 -0.000108987 0.000074458 0.000060513 37 35 -0.000141604 -0.000252091 0.000017139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308259 RMS 0.000365318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002080803 RMS 0.000376425 Search for a saddle point. Step number 7 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03718 0.00048 0.00096 0.00141 0.00261 Eigenvalues --- 0.00339 0.00343 0.00403 0.00413 0.00454 Eigenvalues --- 0.00588 0.00849 0.01411 0.01764 0.02363 Eigenvalues --- 0.02780 0.03241 0.03439 0.03771 0.03988 Eigenvalues --- 0.04177 0.04256 0.04345 0.04361 0.04399 Eigenvalues --- 0.04520 0.04544 0.04590 0.04639 0.04664 Eigenvalues --- 0.04694 0.04732 0.04874 0.04905 0.04940 Eigenvalues --- 0.05275 0.05530 0.05795 0.06190 0.06294 Eigenvalues --- 0.06809 0.07103 0.07238 0.07527 0.08035 Eigenvalues --- 0.08547 0.09144 0.09758 0.10290 0.10934 Eigenvalues --- 0.11466 0.11643 0.11917 0.11957 0.12080 Eigenvalues --- 0.12412 0.12911 0.13145 0.13379 0.13803 Eigenvalues --- 0.13958 0.14266 0.14302 0.14725 0.15157 Eigenvalues --- 0.17044 0.17543 0.18033 0.19252 0.19450 Eigenvalues --- 0.22425 0.24173 0.24362 0.24981 0.25868 Eigenvalues --- 0.27521 0.31654 0.32604 0.32737 0.32826 Eigenvalues --- 0.32983 0.33038 0.33108 0.33271 0.33329 Eigenvalues --- 0.33376 0.33740 0.33898 0.33983 0.34034 Eigenvalues --- 0.34138 0.34227 0.34252 0.34357 0.34682 Eigenvalues --- 0.34809 0.34819 0.35189 0.35239 0.35407 Eigenvalues --- 0.35500 0.36415 0.39015 0.39574 0.40154 Eigenvectors required to have negative eigenvalues: R24 R7 R10 A44 A70 1 0.70380 -0.44917 -0.39482 0.12539 -0.12450 R5 D20 D22 A18 A43 1 0.11705 -0.11239 0.08914 0.07624 -0.07416 RFO step: Lambda0=1.565646253D-05 Lambda=-4.77490193D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06703096 RMS(Int)= 0.00094595 Iteration 2 RMS(Cart)= 0.00202386 RMS(Int)= 0.00012605 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00012605 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85634 0.00022 0.00000 0.00248 0.00255 2.85889 R2 2.89399 -0.00016 0.00000 -0.00239 -0.00255 2.89144 R3 2.08494 -0.00041 0.00000 -0.00098 -0.00098 2.08396 R4 2.07498 -0.00003 0.00000 0.00012 0.00012 2.07510 R5 2.71947 -0.00005 0.00000 0.00250 0.00250 2.72197 R6 2.05720 0.00017 0.00000 0.00085 0.00085 2.05805 R7 4.46528 0.00028 0.00000 -0.01940 -0.01933 4.44595 R8 2.06629 -0.00003 0.00000 0.00007 0.00007 2.06636 R9 2.07063 0.00010 0.00000 0.00065 0.00065 2.07128 R10 2.40614 0.00127 0.00000 0.00118 0.00118 2.40732 R11 2.07943 -0.00004 0.00000 0.00031 0.00031 2.07974 R12 2.89772 0.00047 0.00000 0.00105 0.00105 2.89877 R13 2.07121 0.00026 0.00000 0.00102 0.00094 2.07216 R14 2.07935 -0.00000 0.00000 -0.00005 -0.00005 2.07931 R15 2.08023 -0.00016 0.00000 -0.00049 -0.00049 2.07975 R16 2.89729 0.00086 0.00000 0.00313 0.00313 2.90043 R17 2.07773 0.00002 0.00000 0.00005 0.00005 2.07778 R18 2.89474 0.00015 0.00000 0.00105 0.00105 2.89579 R19 2.07790 -0.00012 0.00000 -0.00041 -0.00041 2.07749 R20 2.07343 0.00002 0.00000 0.00005 0.00005 2.07348 R21 2.07350 -0.00003 0.00000 -0.00004 -0.00004 2.07346 R22 2.07174 0.00005 0.00000 0.00014 0.00014 2.07189 R23 5.39492 -0.00017 0.00000 0.03433 0.03435 5.42927 R24 2.66614 0.00020 0.00000 0.00562 0.00562 2.67177 R25 2.62193 -0.00052 0.00000 -0.00149 -0.00149 2.62044 R26 2.93309 -0.00016 0.00000 -0.00140 -0.00140 2.93169 R27 2.92783 0.00025 0.00000 0.00077 0.00077 2.92859 R28 2.93445 -0.00079 0.00000 -0.00003 -0.00003 2.93442 R29 2.07848 -0.00023 0.00000 -0.00042 -0.00042 2.07806 R30 2.07598 -0.00059 0.00000 -0.00157 -0.00157 2.07440 R31 2.07383 -0.00010 0.00000 -0.00011 -0.00011 2.07372 R32 2.07339 0.00019 0.00000 0.00121 0.00121 2.07461 R33 2.07758 0.00020 0.00000 0.00028 0.00028 2.07786 R34 2.07386 -0.00000 0.00000 0.00023 0.00023 2.07409 R35 2.07406 -0.00017 0.00000 -0.00032 -0.00032 2.07374 R36 2.07315 0.00048 0.00000 0.00098 0.00098 2.07413 R37 2.07741 0.00010 0.00000 0.00036 0.00036 2.07777 A1 2.03990 -0.00026 0.00000 -0.01193 -0.01250 2.02741 A2 1.79980 0.00036 0.00000 0.00581 0.00579 1.80559 A3 1.90776 0.00024 0.00000 0.01155 0.01187 1.91963 A4 1.91872 -0.00039 0.00000 -0.00300 -0.00267 1.91605 A5 1.92942 0.00018 0.00000 -0.00021 -0.00016 1.92926 A6 1.85603 -0.00013 0.00000 -0.00120 -0.00133 1.85471 A7 2.04967 0.00004 0.00000 0.00032 0.00026 2.04994 A8 1.98975 0.00004 0.00000 -0.00613 -0.00618 1.98357 A9 1.82027 0.00003 0.00000 0.00227 0.00226 1.82253 A10 2.01002 -0.00022 0.00000 -0.00348 -0.00347 2.00654 A11 1.92943 0.00011 0.00000 0.00702 0.00719 1.93662 A12 1.59668 0.00005 0.00000 0.00291 0.00276 1.59944 A13 2.00031 -0.00034 0.00000 -0.00186 -0.00187 1.99844 A14 1.99304 -0.00018 0.00000 -0.00097 -0.00094 1.99210 A15 1.79577 0.00082 0.00000 0.00546 0.00546 1.80122 A16 1.93528 0.00028 0.00000 -0.00081 -0.00083 1.93446 A17 1.90506 -0.00022 0.00000 0.00249 0.00249 1.90755 A18 1.81749 -0.00032 0.00000 -0.00376 -0.00377 1.81372 A19 1.90992 -0.00037 0.00000 -0.00716 -0.00724 1.90268 A20 1.96565 0.00072 0.00000 0.00982 0.01029 1.97595 A21 1.90631 -0.00022 0.00000 -0.00673 -0.00738 1.89893 A22 1.90748 -0.00032 0.00000 -0.00308 -0.00319 1.90428 A23 1.85867 0.00013 0.00000 0.00099 0.00119 1.85986 A24 1.91274 0.00003 0.00000 0.00566 0.00577 1.91851 A25 1.91495 -0.00016 0.00000 -0.00383 -0.00383 1.91112 A26 1.90685 -0.00004 0.00000 0.00187 0.00187 1.90871 A27 1.97757 0.00005 0.00000 0.00012 0.00012 1.97768 A28 1.85138 -0.00004 0.00000 -0.00146 -0.00146 1.84992 A29 1.90667 -0.00003 0.00000 0.00051 0.00051 1.90718 A30 1.90213 0.00022 0.00000 0.00272 0.00272 1.90485 A31 1.90479 0.00008 0.00000 0.00143 0.00144 1.90622 A32 1.97653 0.00025 0.00000 0.00165 0.00165 1.97818 A33 1.90249 0.00009 0.00000 0.00248 0.00248 1.90496 A34 1.91203 -0.00027 0.00000 -0.00311 -0.00311 1.90892 A35 1.85210 -0.00002 0.00000 -0.00138 -0.00138 1.85072 A36 1.91174 -0.00014 0.00000 -0.00124 -0.00125 1.91050 A37 1.94037 -0.00007 0.00000 -0.00067 -0.00067 1.93970 A38 1.93852 0.00010 0.00000 0.00136 0.00136 1.93988 A39 1.94596 0.00000 0.00000 -0.00042 -0.00042 1.94554 A40 1.87652 -0.00001 0.00000 -0.00009 -0.00009 1.87642 A41 1.87957 0.00001 0.00000 0.00005 0.00005 1.87962 A42 1.87986 -0.00004 0.00000 -0.00023 -0.00023 1.87963 A43 1.99388 0.00029 0.00000 -0.02121 -0.02199 1.97190 A44 2.02234 -0.00161 0.00000 -0.00574 -0.00574 2.01659 A45 1.93603 -0.00010 0.00000 -0.00062 -0.00066 1.93538 A46 1.88350 0.00104 0.00000 0.00706 0.00706 1.89056 A47 1.96214 -0.00099 0.00000 -0.00754 -0.00755 1.95459 A48 1.89186 -0.00020 0.00000 0.00272 0.00271 1.89457 A49 1.89694 0.00042 0.00000 -0.00108 -0.00109 1.89585 A50 1.89166 -0.00015 0.00000 -0.00013 -0.00012 1.89154 A51 1.97930 -0.00058 0.00000 -0.00405 -0.00405 1.97525 A52 1.92213 0.00004 0.00000 0.00056 0.00056 1.92269 A53 1.90815 0.00068 0.00000 0.00387 0.00387 1.91202 A54 1.88304 0.00014 0.00000 -0.00010 -0.00010 1.88294 A55 1.88991 -0.00010 0.00000 -0.00057 -0.00057 1.88934 A56 1.87840 -0.00017 0.00000 0.00042 0.00041 1.87882 A57 1.92123 -0.00075 0.00000 -0.00629 -0.00628 1.91494 A58 1.96881 0.00054 0.00000 0.00291 0.00291 1.97172 A59 1.91614 -0.00012 0.00000 0.00128 0.00128 1.91741 A60 1.89033 0.00001 0.00000 0.00020 0.00021 1.89054 A61 1.87576 0.00043 0.00000 0.00169 0.00169 1.87745 A62 1.88891 -0.00009 0.00000 0.00026 0.00025 1.88916 A63 1.91890 -0.00039 0.00000 -0.00043 -0.00044 1.91846 A64 1.93775 -0.00113 0.00000 -0.00934 -0.00935 1.92841 A65 1.96323 0.00049 0.00000 0.00491 0.00492 1.96815 A66 1.87875 0.00056 0.00000 0.00198 0.00197 1.88072 A67 1.88720 -0.00001 0.00000 -0.00089 -0.00089 1.88631 A68 1.87512 0.00054 0.00000 0.00394 0.00395 1.87907 A69 1.14163 -0.00018 0.00000 0.00026 0.00001 1.14164 A70 3.02264 0.00208 0.00000 0.02355 0.02355 3.04619 A71 3.31405 -0.00027 0.00000 0.00505 0.00504 3.31909 D1 -3.06299 0.00058 0.00000 0.03035 0.03018 -3.03281 D2 -0.63549 0.00031 0.00000 0.01683 0.01667 -0.61882 D3 1.07850 0.00039 0.00000 0.01929 0.01890 1.09740 D4 -0.95628 0.00021 0.00000 0.02398 0.02389 -0.93239 D5 1.47122 -0.00007 0.00000 0.01046 0.01038 1.48160 D6 -3.09798 0.00002 0.00000 0.01292 0.01262 -3.08537 D7 1.01276 0.00032 0.00000 0.03003 0.03005 1.04281 D8 -2.84292 0.00005 0.00000 0.01650 0.01654 -2.82638 D9 -1.12894 0.00013 0.00000 0.01896 0.01878 -1.11016 D10 0.98446 -0.00020 0.00000 -0.06916 -0.06932 0.91514 D11 3.10976 -0.00039 0.00000 -0.07155 -0.07165 3.03811 D12 -1.04398 -0.00002 0.00000 -0.06251 -0.06263 -1.10662 D13 -1.05819 -0.00021 0.00000 -0.06653 -0.06662 -1.12481 D14 1.06710 -0.00040 0.00000 -0.06892 -0.06894 0.99816 D15 -3.08664 -0.00003 0.00000 -0.05988 -0.05993 3.13662 D16 -3.10202 0.00008 0.00000 -0.06312 -0.06329 3.11787 D17 -0.97673 -0.00010 0.00000 -0.06551 -0.06561 -1.04235 D18 1.15271 0.00026 0.00000 -0.05647 -0.05660 1.09612 D19 -3.12935 -0.00013 0.00000 -0.01568 -0.01573 3.13810 D20 -0.86976 -0.00023 0.00000 -0.01958 -0.01963 -0.88939 D21 1.08807 -0.00021 0.00000 -0.02127 -0.02132 1.06675 D22 0.73443 0.00004 0.00000 -0.00097 -0.00100 0.73343 D23 2.99403 -0.00006 0.00000 -0.00487 -0.00489 2.98913 D24 -1.33133 -0.00004 0.00000 -0.00656 -0.00658 -1.33791 D25 -1.04452 0.00003 0.00000 -0.00673 -0.00665 -1.05117 D26 1.21508 -0.00007 0.00000 -0.01063 -0.01055 1.20453 D27 -3.11027 -0.00006 0.00000 -0.01232 -0.01224 -3.12251 D28 -0.51204 -0.00028 0.00000 0.00707 0.00711 -0.50493 D29 -2.73049 -0.00041 0.00000 0.00093 0.00089 -2.72960 D30 1.49942 -0.00022 0.00000 0.00187 0.00182 1.50124 D31 1.71805 -0.00017 0.00000 -0.00525 -0.00521 1.71284 D32 -0.44620 -0.00034 0.00000 -0.01170 -0.01169 -0.45790 D33 -2.51899 0.00007 0.00000 -0.00363 -0.00366 -2.52266 D34 -1.03705 0.00027 0.00000 0.01085 0.01070 -1.02635 D35 0.98578 0.00011 0.00000 0.00800 0.00785 0.99363 D36 3.11008 0.00039 0.00000 0.01293 0.01278 3.12286 D37 1.08963 0.00006 0.00000 0.00614 0.00609 1.09572 D38 3.11246 -0.00010 0.00000 0.00329 0.00324 3.11570 D39 -1.04643 0.00018 0.00000 0.00821 0.00817 -1.03826 D40 3.12033 0.00005 0.00000 0.00878 0.00897 3.12930 D41 -1.14002 -0.00011 0.00000 0.00593 0.00612 -1.13391 D42 0.98427 0.00017 0.00000 0.01085 0.01104 0.99531 D43 0.40415 -0.00006 0.00000 0.06140 0.06089 0.46504 D44 -1.65670 0.00042 0.00000 0.07281 0.07257 -1.58413 D45 2.56516 0.00071 0.00000 0.07293 0.07264 2.63780 D46 1.03425 -0.00013 0.00000 -0.00483 -0.00483 1.02942 D47 -3.11413 -0.00025 0.00000 -0.00665 -0.00665 -3.12079 D48 -0.98137 -0.00019 0.00000 -0.00533 -0.00533 -0.98670 D49 -1.10641 0.00006 0.00000 -0.00035 -0.00035 -1.10676 D50 1.02839 -0.00005 0.00000 -0.00217 -0.00217 1.02622 D51 -3.12203 0.00000 0.00000 -0.00085 -0.00085 -3.12287 D52 -3.12201 0.00001 0.00000 -0.00039 -0.00039 -3.12239 D53 -0.98720 -0.00011 0.00000 -0.00221 -0.00221 -0.98941 D54 1.14557 -0.00006 0.00000 -0.00089 -0.00089 1.14468 D55 -1.04866 0.00003 0.00000 0.00369 0.00369 -1.04497 D56 1.04013 0.00005 0.00000 0.00402 0.00402 1.04415 D57 3.13688 0.00007 0.00000 0.00437 0.00437 3.14125 D58 1.08211 0.00011 0.00000 0.00440 0.00440 1.08651 D59 -3.11229 0.00012 0.00000 0.00474 0.00474 -3.10755 D60 -1.01554 0.00014 0.00000 0.00508 0.00508 -1.01046 D61 3.10693 -0.00015 0.00000 0.00027 0.00028 3.10721 D62 -1.08747 -0.00014 0.00000 0.00061 0.00061 -1.08686 D63 1.00928 -0.00012 0.00000 0.00095 0.00096 1.01024 D64 0.07519 0.00024 0.00000 -0.04524 -0.04497 0.03022 D65 1.13957 -0.00022 0.00000 -0.00329 -0.00329 1.13628 D66 -3.07363 0.00011 0.00000 0.00397 0.00398 -3.06965 D67 -0.98848 0.00001 0.00000 0.00389 0.00387 -0.98461 D68 3.08351 0.00075 0.00000 -0.00261 -0.00261 3.08090 D69 -1.08768 0.00056 0.00000 -0.00511 -0.00511 -1.09279 D70 0.97276 0.00078 0.00000 -0.00194 -0.00194 0.97082 D71 1.01858 -0.00034 0.00000 -0.01253 -0.01253 1.00606 D72 3.13059 -0.00053 0.00000 -0.01503 -0.01503 3.11556 D73 -1.09216 -0.00030 0.00000 -0.01186 -0.01185 -1.10401 D74 -1.03398 -0.00028 0.00000 -0.01328 -0.01329 -1.04727 D75 1.07802 -0.00047 0.00000 -0.01579 -0.01579 1.06223 D76 3.13846 -0.00025 0.00000 -0.01261 -0.01261 3.12584 D77 1.02624 -0.00022 0.00000 -0.00708 -0.00709 1.01916 D78 3.13979 -0.00038 0.00000 -0.00931 -0.00932 3.13047 D79 -1.03526 -0.00022 0.00000 -0.00613 -0.00614 -1.04140 D80 3.12423 0.00014 0.00000 -0.00224 -0.00223 3.12200 D81 -1.04540 -0.00001 0.00000 -0.00447 -0.00446 -1.04987 D82 1.06273 0.00015 0.00000 -0.00129 -0.00128 1.06145 D83 -1.10301 0.00045 0.00000 -0.00209 -0.00209 -1.10511 D84 1.01054 0.00029 0.00000 -0.00433 -0.00433 1.00621 D85 3.11867 0.00045 0.00000 -0.00115 -0.00115 3.11753 D86 -0.93670 -0.00048 0.00000 -0.04310 -0.04310 -0.97981 D87 1.14038 -0.00074 0.00000 -0.04678 -0.04677 1.09360 D88 -3.04087 -0.00052 0.00000 -0.04495 -0.04495 -3.08581 D89 -3.08681 0.00002 0.00000 -0.03646 -0.03646 -3.12327 D90 -1.00972 -0.00025 0.00000 -0.04014 -0.04013 -1.04986 D91 1.09222 -0.00002 0.00000 -0.03830 -0.03831 1.05391 D92 1.14369 0.00011 0.00000 -0.03902 -0.03903 1.10466 D93 -3.06242 -0.00015 0.00000 -0.04270 -0.04270 -3.10511 D94 -0.96048 0.00007 0.00000 -0.04087 -0.04087 -1.00134 Item Value Threshold Converged? Maximum Force 0.002081 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.260266 0.001800 NO RMS Displacement 0.067626 0.001200 NO Predicted change in Energy=-2.501416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036735 -0.314021 0.216213 2 6 0 0.131979 -0.119676 1.713512 3 6 0 1.437408 0.129134 2.269131 4 1 0 1.450037 0.265637 3.353976 5 1 0 2.201873 -0.592100 1.958013 6 1 0 -0.667780 0.493642 2.126202 7 6 0 -1.375775 -0.428697 -0.360690 8 1 0 -1.973643 0.429607 -0.018516 9 6 0 -1.400572 -0.478690 -1.893636 10 1 0 -0.931050 0.430387 -2.298404 11 1 0 -0.782029 -1.319970 -2.241306 12 6 0 -2.814418 -0.620048 -2.473975 13 1 0 -3.428017 0.230350 -2.143444 14 6 0 -2.837519 -0.699205 -4.004140 15 1 0 -2.401294 0.201715 -4.453564 16 1 0 -2.260986 -1.560318 -4.364706 17 1 0 -3.860554 -0.799890 -4.385382 18 1 0 -3.288620 -1.518342 -2.053503 19 1 0 -1.853536 -1.326091 0.050192 20 1 0 0.534589 0.581796 -0.190955 21 1 0 0.649029 -1.172392 -0.090555 22 1 0 1.792049 1.214428 1.704167 23 8 0 2.241802 2.257079 0.861826 24 6 0 2.121608 3.537886 1.379475 25 6 0 3.036266 3.721637 2.618999 26 1 0 3.016261 4.743876 3.023824 27 1 0 2.730553 3.035881 3.419802 28 1 0 4.072095 3.478617 2.350283 29 6 0 2.560748 4.547365 0.288688 30 1 0 1.937770 4.419991 -0.606252 31 1 0 2.484339 5.594016 0.616880 32 1 0 3.601305 4.353435 -0.001613 33 6 0 0.659843 3.864706 1.788991 34 1 0 -0.009372 3.723192 0.930874 35 1 0 0.325349 3.191717 2.588918 36 1 0 0.539429 4.896590 2.149036 37 35 0 -0.809296 -2.076313 2.619457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512860 0.000000 3 C 2.524430 1.440405 0.000000 4 H 3.489840 2.139361 1.093472 0.000000 5 H 2.792672 2.137154 1.096075 1.802688 0.000000 6 H 2.190141 1.089076 2.141288 2.458570 3.072789 7 C 1.530082 2.582853 3.891161 4.718692 4.266456 8 H 2.156316 2.781237 4.118117 4.808553 4.731331 9 C 2.558208 3.935622 5.074664 6.018092 5.275004 10 H 2.795362 4.186653 5.153904 6.135643 5.383100 11 H 2.778797 4.232813 5.231621 6.229242 5.202668 12 C 3.931899 5.144577 6.413763 7.275646 6.693763 13 H 4.227153 5.260437 6.569127 7.349713 7.013846 14 C 5.120652 6.468795 7.636431 8.570643 7.807318 15 H 5.293088 6.674847 7.741804 8.706005 7.932692 16 H 5.274239 6.689280 7.780756 8.756932 7.799444 17 H 6.049760 7.321169 8.556520 9.446448 8.776950 18 H 4.202379 5.277041 6.613221 7.407988 6.862631 19 H 2.150575 2.857331 4.227492 4.935806 4.541461 20 H 1.102783 2.069094 2.659325 3.674852 2.962420 21 H 1.098094 2.151792 2.807780 3.817635 2.635278 22 H 2.762479 2.129731 1.273898 1.933662 1.869743 23 O 3.448144 3.290242 2.675016 3.286875 3.053039 24 C 4.531783 4.177075 3.588761 3.880371 4.171083 25 C 5.572889 4.900048 3.947762 3.873015 4.443134 26 H 6.507118 5.804321 4.935401 4.755701 5.501984 27 H 5.361108 4.429622 3.383111 3.052590 3.946971 28 H 5.934854 5.373798 4.262299 4.266829 4.496926 29 C 5.478044 5.450717 4.970394 5.381716 5.415676 30 H 5.167325 5.408397 5.189378 5.760204 5.636157 31 H 6.407511 6.275546 5.804389 6.078906 6.336124 32 H 5.876968 5.914947 5.261506 5.709468 5.500624 33 C 4.508176 4.019905 3.845730 4.003359 4.719063 34 H 4.100238 3.924300 4.098946 4.467212 4.956447 35 H 4.243021 3.430604 3.273889 3.226791 4.270440 36 H 5.580231 5.051596 4.852775 4.871018 5.738113 37 Br 3.097907 2.352694 3.167713 3.335991 3.421628 6 7 8 9 10 6 H 0.000000 7 C 2.745286 0.000000 8 H 2.511811 1.100552 0.000000 9 C 4.200179 1.533961 2.160899 0.000000 10 H 4.432882 2.165765 2.506968 1.100323 0.000000 11 H 4.730472 2.164167 3.069488 1.100555 1.757617 12 C 5.197113 2.563646 2.799634 1.534840 2.163634 13 H 5.090983 2.797186 2.582678 2.162331 2.509755 14 C 6.611485 3.935047 4.231512 2.562747 2.796451 15 H 6.810551 4.266231 4.461442 2.831542 2.618897 16 H 6.992063 4.253976 4.788709 2.831328 3.162474 17 H 7.366665 4.744476 4.913411 3.516174 3.801454 18 H 5.327928 2.777034 3.108832 2.161286 3.068494 19 H 3.004540 1.096539 1.761142 2.168347 3.074426 20 H 2.612025 2.167808 2.518754 2.787221 2.571451 21 H 3.069799 2.173910 3.074085 2.816592 3.152800 22 H 2.597769 4.122936 4.214739 5.099379 4.904137 23 O 3.629604 4.668491 4.678102 5.323899 4.836409 24 C 4.195915 5.567193 5.327932 6.265133 5.701058 25 C 4.937889 6.750549 6.549285 7.595535 7.124098 26 H 5.695821 7.582904 7.264152 8.424075 7.906552 27 H 4.436783 6.569425 6.383115 7.592827 7.272813 28 H 5.605953 7.231581 7.173467 7.976291 7.478867 29 C 5.498411 6.378017 6.132782 6.761349 5.986252 30 H 5.447147 5.877895 5.618519 6.066215 5.197158 31 H 6.182857 7.220055 6.851895 7.633675 6.843013 32 H 6.136015 6.911515 6.817387 7.207494 6.419330 33 C 3.638731 5.215187 4.690654 6.055753 5.570663 34 H 3.506038 4.557782 3.950621 5.250629 4.703221 35 H 2.912047 4.970051 4.439970 6.045162 5.752338 36 H 4.565504 6.190752 5.564868 7.000032 6.472171 37 Br 2.620687 3.452075 3.820242 4.823901 5.521207 11 12 13 14 15 11 H 0.000000 12 C 2.162089 0.000000 13 H 3.068276 1.099514 0.000000 14 C 2.778123 1.532385 2.162163 0.000000 15 H 3.135542 2.182829 2.528168 1.097239 0.000000 16 H 2.598828 2.182947 3.082606 1.097230 1.769843 17 H 3.787460 2.186372 2.504948 1.096395 1.771243 18 H 2.521432 1.099361 1.756543 2.163206 3.083219 19 H 2.529650 2.791632 3.116655 4.218864 4.787280 20 H 3.090977 4.227582 4.431475 5.249043 5.189769 21 H 2.587555 4.240429 4.775389 5.262706 5.498044 22 H 5.349375 6.483958 6.559086 7.594713 7.518468 23 O 5.618565 6.706027 6.729497 7.629990 7.350934 24 C 6.718626 7.516770 7.358606 8.457493 8.100063 25 C 7.976199 8.889269 8.755393 9.895007 9.590519 26 H 8.883628 9.643355 9.412827 10.643598 10.290407 27 H 7.959888 8.879703 8.760633 10.003460 9.816223 28 H 8.226278 9.353961 9.327192 10.275002 9.946617 29 C 7.211148 7.951533 7.772850 8.665805 8.123761 30 H 6.558801 7.174516 6.979092 7.781722 7.170993 31 H 8.163430 8.731827 8.446553 9.448843 8.868806 32 H 7.511150 8.485847 8.426069 9.110865 8.549142 33 C 6.723329 7.096223 6.736705 8.162181 7.858597 34 H 6.007762 6.190720 5.773951 7.204885 6.863983 35 H 6.701692 7.072522 6.727013 8.283201 8.122269 36 H 7.724441 7.940644 7.479293 8.976541 8.618819 37 Br 4.919332 5.664298 5.904543 7.062730 7.599441 16 17 18 19 20 16 H 0.000000 17 H 1.771242 0.000000 18 H 2.529714 2.506180 0.000000 19 H 4.439843 4.896868 2.553813 0.000000 20 H 5.461143 6.230534 4.743057 3.066158 0.000000 21 H 5.185272 6.238640 4.413381 2.511228 1.760781 22 H 7.807530 8.549386 6.884861 4.741325 2.360703 23 O 7.884432 8.609123 7.303323 5.501787 2.613332 24 C 8.842761 9.372093 8.162190 6.420828 3.704504 25 C 10.233868 10.819967 9.449541 7.482545 4.900289 26 H 11.053624 11.529106 10.234557 8.330782 5.815189 27 H 10.326619 10.912228 9.323543 7.169027 4.886958 28 H 10.516171 11.251743 9.926886 7.967982 5.231005 29 C 9.066807 9.574612 8.746072 7.351209 4.478965 30 H 8.217033 8.668884 8.041983 6.915373 4.107692 31 H 9.925664 10.303510 9.541679 8.186952 5.438426 32 H 9.400825 10.072414 9.282192 7.874960 4.864757 33 C 8.708049 8.961882 7.702748 6.023692 3.835802 34 H 7.812068 7.971979 6.865395 5.447183 3.379758 35 H 8.810440 9.060661 7.536411 5.621677 3.818791 36 H 9.589725 9.721541 8.571269 6.989506 4.908466 37 Br 7.152076 7.746432 5.319299 2.873047 4.095117 21 22 23 24 25 21 H 0.000000 22 H 3.197566 0.000000 23 O 3.899388 1.413838 0.000000 24 C 5.149387 2.369070 1.386677 0.000000 25 C 6.082113 2.944671 2.421520 1.551381 0.000000 26 H 7.092628 3.961969 3.384994 2.226815 1.099663 27 H 5.862158 2.672430 2.718207 2.187638 1.097728 28 H 6.269526 3.277595 2.656620 2.179538 1.097365 29 C 6.042691 3.701750 2.382357 1.549745 2.517597 30 H 5.762078 3.954100 2.631706 2.180600 3.478022 31 H 7.046495 4.565331 3.354694 2.222790 2.796231 32 H 6.265669 4.004555 2.643574 2.182207 2.754278 33 C 5.376352 2.883238 2.438585 1.552827 2.521263 34 H 5.044159 3.183865 2.687385 2.185556 3.482194 35 H 5.131256 2.616040 2.743937 2.192973 2.762388 36 H 6.469955 3.914752 3.394408 2.222969 2.799210 37 Br 3.207484 4.293452 5.583616 6.453448 6.957339 26 27 28 29 30 26 H 0.000000 27 H 1.776422 0.000000 28 H 1.780260 1.771898 0.000000 29 C 2.779763 3.480990 2.770662 0.000000 30 H 3.800724 4.330517 3.765983 1.097836 0.000000 31 H 2.607501 3.802769 3.162368 1.099557 1.781326 32 H 3.106122 3.768321 2.553109 1.097562 1.771261 33 C 2.801868 2.763030 3.479595 2.516023 2.771034 34 H 3.817944 3.764884 4.328153 2.774379 2.576751 35 H 3.136774 2.549443 3.765284 3.482219 3.783870 36 H 2.631212 3.142946 3.811939 2.769221 3.126359 37 Br 7.830287 6.269419 7.399844 7.788633 7.755872 31 32 33 34 35 31 H 0.000000 32 H 1.780221 0.000000 33 C 2.773652 3.478120 0.000000 34 H 3.133236 3.782026 1.097378 0.000000 35 H 3.784338 4.335012 1.097581 1.773024 0.000000 36 H 2.572272 3.780925 1.099508 1.778192 1.773674 37 Br 8.584422 8.225879 6.176063 6.093066 5.388923 36 37 36 H 0.000000 37 Br 7.117706 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.730486 0.147717 -0.604223 2 6 0 -0.026268 -1.053369 -0.012434 3 6 0 1.133213 -1.551961 -0.706535 4 1 0 1.606116 -2.418079 -0.235491 5 1 0 0.973557 -1.728781 -1.776406 6 1 0 0.068745 -1.013751 1.071765 7 6 0 -1.865750 0.743347 0.230973 8 1 0 -1.495893 0.943294 1.248048 9 6 0 -2.435480 2.039212 -0.359941 10 1 0 -1.633814 2.788226 -0.443725 11 1 0 -2.782405 1.850181 -1.387137 12 6 0 -3.591899 2.624645 0.462066 13 1 0 -3.241217 2.832409 1.483236 14 6 0 -4.180626 3.903395 -0.143248 15 1 0 -3.420151 4.690435 -0.221862 16 1 0 -4.571679 3.720230 -1.151931 17 1 0 -5.003152 4.294544 0.467109 18 1 0 -4.383340 1.868024 0.560762 19 1 0 -2.661950 -0.004186 0.329237 20 1 0 0.078035 0.889040 -0.717641 21 1 0 -1.079652 -0.084307 -1.619142 22 1 0 1.937608 -0.564630 -0.675818 23 8 0 2.675232 0.629380 -0.846664 24 6 0 3.698237 0.836024 0.066370 25 6 0 4.805116 -0.239648 -0.090263 26 1 0 5.664881 -0.075993 0.575529 27 1 0 4.397473 -1.236046 0.124273 28 1 0 5.168371 -0.244691 -1.125749 29 6 0 4.321498 2.228293 -0.207204 30 1 0 3.548847 3.003418 -0.120982 31 1 0 5.138635 2.476265 0.485489 32 1 0 4.715611 2.265752 -1.230880 33 6 0 3.184269 0.809046 1.531423 34 1 0 2.385841 1.550595 1.661254 35 1 0 2.768035 -0.177042 1.774454 36 1 0 3.974852 1.027154 2.263765 37 35 0 -1.697890 -2.703066 0.126664 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4190595 0.2515201 0.1662065 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1104.0934841212 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999980 0.002333 0.001308 0.005818 Ang= 0.73 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 22146267. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2716. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 2348 1536. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2716. Iteration 1 A^-1*A deviation from orthogonality is 5.45D-15 for 1773 1750. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -3080.64478849 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0068 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 0.000070392 0.000307347 -0.000036114 2 6 0.000497543 -0.000048784 -0.000428537 3 6 -0.000142242 0.000078901 0.000250207 4 1 0.000042566 0.000050279 0.000006162 5 1 -0.000039043 0.000010338 0.000004958 6 1 -0.000003237 -0.000135646 -0.000008106 7 6 -0.000429407 0.000005344 -0.000235609 8 1 -0.000225956 -0.000235078 0.000038563 9 6 -0.000030013 -0.000132344 0.000044172 10 1 -0.000000746 -0.000043969 -0.000098525 11 1 -0.000088644 -0.000122626 0.000058464 12 6 0.000139686 0.000103864 -0.000049529 13 1 0.000056980 -0.000033236 0.000130292 14 6 0.000114507 0.000075863 0.000037600 15 1 0.000012771 -0.000006985 -0.000014776 16 1 0.000000768 -0.000002016 0.000014275 17 1 0.000020670 0.000018376 0.000027528 18 1 0.000068920 -0.000055338 -0.000032960 19 1 -0.000496825 0.000172314 -0.000116360 20 1 -0.000105766 -0.000034013 0.000211776 21 1 0.000137043 0.000092735 0.000574987 22 1 -0.000202580 0.000106716 -0.000051894 23 8 0.000406861 -0.000082246 -0.000263610 24 6 -0.000123499 0.000078250 -0.000188966 25 6 -0.000040823 0.000172089 0.000179345 26 1 -0.000002679 0.000004851 -0.000025275 27 1 0.000043418 0.000029811 -0.000120901 28 1 -0.000122686 0.000038764 0.000126638 29 6 -0.000094312 -0.000068050 -0.000101623 30 1 -0.000017998 0.000183493 0.000277479 31 1 0.000012827 -0.000006134 0.000005684 32 1 0.000000200 -0.000061616 0.000021228 33 6 0.000139725 -0.000097921 0.000226414 34 1 0.000266846 -0.000037997 -0.000167324 35 1 0.000060514 -0.000248459 -0.000207286 36 1 -0.000007298 -0.000001905 0.000028930 37 35 0.000081518 -0.000074971 -0.000117308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574987 RMS 0.000157923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001728802 RMS 0.000236301 Search for a saddle point. Step number 8 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03704 0.00063 0.00102 0.00182 0.00261 Eigenvalues --- 0.00316 0.00342 0.00386 0.00404 0.00472 Eigenvalues --- 0.00589 0.00847 0.01402 0.01767 0.02379 Eigenvalues --- 0.02789 0.03249 0.03431 0.03765 0.03986 Eigenvalues --- 0.04178 0.04257 0.04344 0.04360 0.04399 Eigenvalues --- 0.04513 0.04544 0.04589 0.04639 0.04662 Eigenvalues --- 0.04693 0.04726 0.04874 0.04906 0.04940 Eigenvalues --- 0.05265 0.05520 0.05802 0.06163 0.06288 Eigenvalues --- 0.06809 0.07102 0.07244 0.07525 0.08035 Eigenvalues --- 0.08543 0.09121 0.09754 0.10293 0.10923 Eigenvalues --- 0.11461 0.11639 0.11916 0.11958 0.12077 Eigenvalues --- 0.12413 0.12888 0.13135 0.13379 0.13803 Eigenvalues --- 0.13949 0.14264 0.14301 0.14718 0.15156 Eigenvalues --- 0.17044 0.17548 0.18013 0.19222 0.19428 Eigenvalues --- 0.22419 0.24173 0.24359 0.24980 0.25867 Eigenvalues --- 0.27510 0.31645 0.32565 0.32737 0.32826 Eigenvalues --- 0.32983 0.33038 0.33107 0.33271 0.33328 Eigenvalues --- 0.33375 0.33738 0.33899 0.33982 0.34033 Eigenvalues --- 0.34138 0.34227 0.34251 0.34357 0.34681 Eigenvalues --- 0.34808 0.34819 0.35189 0.35238 0.35407 Eigenvalues --- 0.35499 0.36411 0.39016 0.39571 0.40154 Eigenvectors required to have negative eigenvalues: R24 R7 R10 A70 A44 1 -0.70512 0.44838 0.39543 0.12398 -0.12343 R5 D20 D22 A18 A43 1 -0.11706 0.11132 -0.08913 -0.07657 0.07221 RFO step: Lambda0=2.664685788D-06 Lambda=-2.14678558D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07970194 RMS(Int)= 0.00201597 Iteration 2 RMS(Cart)= 0.00345101 RMS(Int)= 0.00005153 Iteration 3 RMS(Cart)= 0.00000637 RMS(Int)= 0.00005146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85889 -0.00049 0.00000 -0.00217 -0.00215 2.85674 R2 2.89144 0.00070 0.00000 0.00176 0.00171 2.89315 R3 2.08396 -0.00015 0.00000 -0.00071 -0.00071 2.08325 R4 2.07510 -0.00016 0.00000 -0.00053 -0.00053 2.07457 R5 2.72197 0.00021 0.00000 0.00096 0.00096 2.72293 R6 2.05805 -0.00008 0.00000 0.00003 0.00003 2.05809 R7 4.44595 0.00004 0.00000 0.00360 0.00361 4.44955 R8 2.06636 0.00001 0.00000 0.00016 0.00016 2.06652 R9 2.07128 -0.00003 0.00000 0.00013 0.00013 2.07141 R10 2.40732 0.00023 0.00000 -0.00427 -0.00426 2.40305 R11 2.07974 -0.00005 0.00000 -0.00004 -0.00004 2.07970 R12 2.89877 -0.00016 0.00000 -0.00005 -0.00005 2.89872 R13 2.07216 -0.00003 0.00000 0.00002 0.00002 2.07217 R14 2.07931 -0.00000 0.00000 0.00008 0.00008 2.07939 R15 2.07975 0.00002 0.00000 0.00001 0.00001 2.07976 R16 2.90043 -0.00040 0.00000 -0.00190 -0.00190 2.89853 R17 2.07778 -0.00001 0.00000 0.00002 0.00002 2.07780 R18 2.89579 -0.00009 0.00000 -0.00006 -0.00006 2.89573 R19 2.07749 0.00001 0.00000 0.00009 0.00009 2.07758 R20 2.07348 0.00000 0.00000 -0.00003 -0.00003 2.07345 R21 2.07346 -0.00001 0.00000 -0.00010 -0.00010 2.07337 R22 2.07189 -0.00002 0.00000 -0.00010 -0.00010 2.07179 R23 5.42927 0.00007 0.00000 0.02168 0.02169 5.45096 R24 2.67177 0.00023 0.00000 0.00959 0.00959 2.68136 R25 2.62044 -0.00002 0.00000 0.00031 0.00031 2.62075 R26 2.93169 0.00008 0.00000 -0.00030 -0.00030 2.93139 R27 2.92859 -0.00013 0.00000 -0.00089 -0.00089 2.92771 R28 2.93442 -0.00055 0.00000 -0.00072 -0.00072 2.93370 R29 2.07806 -0.00001 0.00000 -0.00009 -0.00009 2.07797 R30 2.07440 -0.00012 0.00000 -0.00023 -0.00023 2.07417 R31 2.07372 -0.00015 0.00000 -0.00047 -0.00047 2.07325 R32 2.07461 -0.00023 0.00000 -0.00040 -0.00040 2.07421 R33 2.07786 -0.00000 0.00000 0.00011 0.00011 2.07797 R34 2.07409 0.00000 0.00000 0.00012 0.00012 2.07421 R35 2.07374 -0.00003 0.00000 0.00010 0.00010 2.07385 R36 2.07413 -0.00001 0.00000 -0.00032 -0.00032 2.07381 R37 2.07777 0.00001 0.00000 0.00003 0.00003 2.07780 A1 2.02741 0.00031 0.00000 0.00622 0.00604 2.03345 A2 1.80559 -0.00020 0.00000 -0.00045 -0.00046 1.80513 A3 1.91963 -0.00046 0.00000 -0.00693 -0.00681 1.91282 A4 1.91605 0.00005 0.00000 -0.00101 -0.00088 1.91516 A5 1.92926 0.00017 0.00000 0.00225 0.00224 1.93149 A6 1.85471 0.00010 0.00000 -0.00080 -0.00083 1.85388 A7 2.04994 0.00043 0.00000 0.00124 0.00121 2.05115 A8 1.98357 -0.00017 0.00000 0.00090 0.00089 1.98446 A9 1.82253 -0.00023 0.00000 -0.00179 -0.00181 1.82072 A10 2.00654 -0.00011 0.00000 0.00136 0.00138 2.00792 A11 1.93662 -0.00006 0.00000 -0.00499 -0.00490 1.93172 A12 1.59944 0.00001 0.00000 0.00237 0.00230 1.60173 A13 1.99844 -0.00034 0.00000 -0.00214 -0.00217 1.99627 A14 1.99210 -0.00004 0.00000 -0.00154 -0.00148 1.99062 A15 1.80122 0.00091 0.00000 0.01487 0.01487 1.81609 A16 1.93446 0.00015 0.00000 -0.00228 -0.00233 1.93212 A17 1.90755 -0.00029 0.00000 0.00156 0.00152 1.90907 A18 1.81372 -0.00035 0.00000 -0.00979 -0.00980 1.80393 A19 1.90268 0.00003 0.00000 0.00013 0.00011 1.90279 A20 1.97595 -0.00017 0.00000 -0.00215 -0.00199 1.97396 A21 1.89893 0.00016 0.00000 0.00433 0.00411 1.90304 A22 1.90428 0.00012 0.00000 0.00036 0.00031 1.90459 A23 1.85986 -0.00010 0.00000 -0.00369 -0.00359 1.85627 A24 1.91851 -0.00004 0.00000 0.00088 0.00091 1.91941 A25 1.91112 0.00003 0.00000 -0.00031 -0.00031 1.91081 A26 1.90871 0.00002 0.00000 0.00080 0.00080 1.90951 A27 1.97768 -0.00000 0.00000 0.00116 0.00116 1.97884 A28 1.84992 0.00003 0.00000 0.00100 0.00100 1.85093 A29 1.90718 -0.00008 0.00000 -0.00215 -0.00215 1.90502 A30 1.90485 0.00001 0.00000 -0.00050 -0.00050 1.90434 A31 1.90622 -0.00005 0.00000 -0.00180 -0.00180 1.90442 A32 1.97818 -0.00011 0.00000 -0.00066 -0.00066 1.97752 A33 1.90496 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0.02112 3.06731 A71 3.31909 -0.00021 0.00000 0.01185 0.01185 3.33094 D1 -3.03281 -0.00015 0.00000 -0.01938 -0.01947 -3.05228 D2 -0.61882 -0.00001 0.00000 -0.01441 -0.01450 -0.63332 D3 1.09740 -0.00017 0.00000 -0.01228 -0.01246 1.08494 D4 -0.93239 -0.00006 0.00000 -0.01745 -0.01748 -0.94987 D5 1.48160 0.00008 0.00000 -0.01248 -0.01251 1.46909 D6 -3.08537 -0.00008 0.00000 -0.01035 -0.01047 -3.09584 D7 1.04281 -0.00023 0.00000 -0.02147 -0.02147 1.02134 D8 -2.82638 -0.00009 0.00000 -0.01650 -0.01650 -2.84287 D9 -1.11016 -0.00025 0.00000 -0.01436 -0.01446 -1.12462 D10 0.91514 -0.00002 0.00000 -0.03297 -0.03305 0.88210 D11 3.03811 0.00004 0.00000 -0.03385 -0.03390 3.00421 D12 -1.10662 -0.00001 0.00000 -0.03103 -0.03109 -1.13771 D13 -1.12481 0.00000 0.00000 -0.03570 -0.03575 -1.16056 D14 0.99816 0.00007 0.00000 -0.03658 -0.03660 0.96156 D15 3.13662 0.00001 0.00000 -0.03376 -0.03379 3.10283 D16 3.11787 -0.00025 0.00000 -0.03545 -0.03552 3.08235 D17 -1.04235 -0.00019 0.00000 -0.03633 -0.03637 -1.07872 D18 1.09612 -0.00024 0.00000 -0.03351 -0.03357 1.06255 D19 3.13810 0.00008 0.00000 -0.00808 -0.00809 3.13000 D20 -0.88939 -0.00008 0.00000 -0.01490 -0.01492 -0.90431 D21 1.06675 0.00002 0.00000 -0.01850 -0.01852 1.04823 D22 0.73343 -0.00004 0.00000 -0.01293 -0.01293 0.72050 D23 2.98913 -0.00020 0.00000 -0.01975 -0.01976 2.96937 D24 -1.33791 -0.00010 0.00000 -0.02335 -0.02336 -1.36128 D25 -1.05117 0.00003 0.00000 -0.01367 -0.01364 -1.06481 D26 1.20453 -0.00012 0.00000 -0.02050 -0.02047 1.18406 D27 -3.12251 -0.00003 0.00000 -0.02410 -0.02407 3.13660 D28 -0.50493 0.00006 0.00000 0.01986 0.01986 -0.48506 D29 -2.72960 -0.00028 0.00000 0.02263 0.02259 -2.70701 D30 1.50124 -0.00015 0.00000 0.02123 0.02120 1.52244 D31 1.71284 -0.00033 0.00000 -0.06830 -0.06822 1.64462 D32 -0.45790 -0.00045 0.00000 -0.08268 -0.08265 -0.54055 D33 -2.52266 -0.00003 0.00000 -0.06754 -0.06764 -2.59030 D34 -1.02635 0.00002 0.00000 0.00621 0.00615 -1.02020 D35 0.99363 0.00008 0.00000 0.00769 0.00763 1.00126 D36 3.12286 0.00010 0.00000 0.00842 0.00835 3.13121 D37 1.09572 0.00003 0.00000 0.00520 0.00518 1.10090 D38 3.11570 0.00009 0.00000 0.00668 0.00666 3.12237 D39 -1.03826 0.00011 0.00000 0.00740 0.00739 -1.03087 D40 3.12930 -0.00004 0.00000 0.00147 0.00155 3.13085 D41 -1.13391 0.00002 0.00000 0.00295 0.00303 -1.13088 D42 0.99531 0.00005 0.00000 0.00367 0.00376 0.99907 D43 0.46504 -0.00025 0.00000 0.03609 0.03591 0.50095 D44 -1.58413 -0.00031 0.00000 0.03570 0.03561 -1.54851 D45 2.63780 -0.00038 0.00000 0.03690 0.03681 2.67461 D46 1.02942 -0.00009 0.00000 -0.04181 -0.04181 0.98760 D47 -3.12079 -0.00008 0.00000 -0.04224 -0.04224 3.12016 D48 -0.98670 -0.00006 0.00000 -0.04166 -0.04166 -1.02836 D49 -1.10676 -0.00007 0.00000 -0.04063 -0.04063 -1.14739 D50 1.02622 -0.00006 0.00000 -0.04106 -0.04106 0.98517 D51 -3.12287 -0.00004 0.00000 -0.04048 -0.04048 3.11983 D52 -3.12239 -0.00006 0.00000 -0.04037 -0.04037 3.12043 D53 -0.98941 -0.00005 0.00000 -0.04079 -0.04079 -1.03020 D54 1.14468 -0.00004 0.00000 -0.04022 -0.04022 1.10446 D55 -1.04497 0.00002 0.00000 0.00178 0.00178 -1.04320 D56 1.04415 0.00003 0.00000 0.00207 0.00207 1.04622 D57 3.14125 0.00003 0.00000 0.00218 0.00218 -3.13976 D58 1.08651 -0.00005 0.00000 -0.00023 -0.00023 1.08628 D59 -3.10755 -0.00004 0.00000 0.00006 0.00006 -3.10750 D60 -1.01046 -0.00004 0.00000 0.00017 0.00017 -1.01029 D61 3.10721 0.00003 0.00000 0.00181 0.00181 3.10902 D62 -1.08686 0.00004 0.00000 0.00210 0.00210 -1.08475 D63 1.01024 0.00003 0.00000 0.00221 0.00221 1.01245 D64 0.03022 0.00002 0.00000 -0.03663 -0.03641 -0.00619 D65 1.13628 -0.00015 0.00000 0.00211 0.00211 1.13839 D66 -3.06965 -0.00008 0.00000 0.00332 0.00332 -3.06633 D67 -0.98461 -0.00004 0.00000 0.00562 0.00562 -0.97898 D68 3.08090 0.00028 0.00000 -0.01420 -0.01420 3.06669 D69 -1.09279 0.00028 0.00000 -0.01297 -0.01297 -1.10575 D70 0.97082 0.00027 0.00000 -0.01507 -0.01507 0.95576 D71 1.00606 -0.00009 0.00000 -0.01542 -0.01542 0.99063 D72 3.11556 -0.00009 0.00000 -0.01418 -0.01419 3.10137 D73 -1.10401 -0.00011 0.00000 -0.01629 -0.01628 -1.12030 D74 -1.04727 -0.00016 0.00000 -0.01745 -0.01745 -1.06472 D75 1.06223 -0.00016 0.00000 -0.01621 -0.01621 1.04602 D76 3.12584 -0.00017 0.00000 -0.01831 -0.01831 3.10753 D77 1.01916 -0.00010 0.00000 -0.01878 -0.01878 1.00038 D78 3.13047 -0.00018 0.00000 -0.01816 -0.01816 3.11231 D79 -1.04140 -0.00018 0.00000 -0.01775 -0.01775 -1.05915 D80 3.12200 0.00020 0.00000 -0.01775 -0.01775 3.10425 D81 -1.04987 0.00011 0.00000 -0.01713 -0.01713 -1.06700 D82 1.06145 0.00011 0.00000 -0.01673 -0.01673 1.04472 D83 -1.10511 0.00025 0.00000 -0.01852 -0.01852 -1.12363 D84 1.00621 0.00017 0.00000 -0.01790 -0.01790 0.98831 D85 3.11753 0.00017 0.00000 -0.01749 -0.01750 3.10003 D86 -0.97981 -0.00008 0.00000 -0.04468 -0.04468 -1.02449 D87 1.09360 -0.00026 0.00000 -0.04604 -0.04604 1.04756 D88 -3.08581 -0.00008 0.00000 -0.04570 -0.04570 -3.13151 D89 -3.12327 -0.00005 0.00000 -0.04258 -0.04258 3.11734 D90 -1.04986 -0.00023 0.00000 -0.04394 -0.04394 -1.09380 D91 1.05391 -0.00005 0.00000 -0.04360 -0.04360 1.01031 D92 1.10466 0.00007 0.00000 -0.04344 -0.04344 1.06122 D93 -3.10511 -0.00010 0.00000 -0.04481 -0.04481 3.13327 D94 -1.00134 0.00008 0.00000 -0.04446 -0.04446 -1.04581 Item Value Threshold Converged? Maximum Force 0.001729 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.351861 0.001800 NO RMS Displacement 0.080789 0.001200 NO Predicted change in Energy=-1.146399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039235 -0.316368 0.235766 2 6 0 0.147502 -0.120555 1.730840 3 6 0 1.456433 0.136634 2.275622 4 1 0 1.473789 0.281380 3.359419 5 1 0 2.218385 -0.589441 1.969397 6 1 0 -0.654281 0.484078 2.152369 7 6 0 -1.374129 -0.467366 -0.333027 8 1 0 -2.001164 0.356119 0.040959 9 6 0 -1.408702 -0.468881 -1.866573 10 1 0 -0.971889 0.467726 -2.244414 11 1 0 -0.767180 -1.278634 -2.246021 12 6 0 -2.820278 -0.634383 -2.443389 13 1 0 -3.466767 0.161903 -2.047240 14 6 0 -2.856461 -0.605725 -3.975048 15 1 0 -2.465316 0.343527 -4.362115 16 1 0 -2.246767 -1.412396 -4.400911 17 1 0 -3.878247 -0.724467 -4.354288 18 1 0 -3.247915 -1.581148 -2.083577 19 1 0 -1.817834 -1.393034 0.052565 20 1 0 0.511194 0.590804 -0.176050 21 1 0 0.672799 -1.158383 -0.072139 22 1 0 1.824913 1.209339 1.700644 23 8 0 2.322166 2.237401 0.858537 24 6 0 2.137663 3.521351 1.349210 25 6 0 2.958276 3.741175 2.647120 26 1 0 2.898920 4.771002 3.028018 27 1 0 2.603311 3.067579 3.437693 28 1 0 4.012512 3.503725 2.457713 29 6 0 2.628210 4.527947 0.278517 30 1 0 2.084967 4.362364 -0.660765 31 1 0 2.488918 5.576487 0.579048 32 1 0 3.695014 4.367591 0.076051 33 6 0 0.644215 3.815320 1.654638 34 1 0 0.043500 3.690939 0.744677 35 1 0 0.262889 3.111806 2.405622 36 1 0 0.479101 4.833543 2.035312 37 35 0 -0.760377 -2.092028 2.643638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511724 0.000000 3 C 2.524811 1.440913 0.000000 4 H 3.488904 2.138424 1.093558 0.000000 5 H 2.797989 2.136661 1.096144 1.801365 0.000000 6 H 2.189759 1.089093 2.142666 2.454941 3.072154 7 C 1.530987 2.587506 3.896401 4.722861 4.268749 8 H 2.157177 2.774830 4.122725 4.805524 4.734718 9 C 2.557267 3.935033 5.072812 6.015201 5.280622 10 H 2.790783 4.171542 5.141702 6.117108 5.389959 11 H 2.781282 4.241841 5.233802 6.235105 5.211366 12 C 3.931389 5.147420 6.415122 7.276690 6.697972 13 H 4.211046 5.236088 6.551768 7.324979 7.001346 14 C 5.118568 6.466556 7.630401 8.563435 7.816057 15 H 5.277191 6.645772 7.712487 8.668477 7.930670 16 H 5.284492 6.708185 7.790332 8.771210 7.822765 17 H 6.048289 7.321213 8.553128 9.442314 8.784995 18 H 4.217153 5.311494 6.639599 7.442426 6.876810 19 H 2.154409 2.880687 4.242957 4.957189 4.539942 20 H 1.102406 2.067494 2.666541 3.677209 2.985033 21 H 1.097816 2.145637 2.793409 3.806586 2.623052 22 H 2.768085 2.140850 1.271642 1.932855 1.860822 23 O 3.481573 3.324159 2.677843 3.286361 3.039048 24 C 4.513451 4.167717 3.574720 3.870281 4.158095 25 C 5.549692 4.863433 3.922532 3.831612 4.445332 26 H 6.469606 5.760235 4.911643 4.722026 5.506193 27 H 5.317698 4.371332 3.355023 3.007466 3.959527 28 H 5.942818 5.348088 4.231312 4.200201 4.495703 29 C 5.492904 5.465503 4.964384 5.371961 5.405061 30 H 5.184527 5.437840 5.184035 5.761063 5.608558 31 H 6.390972 6.266190 5.791061 6.066226 6.326525 32 H 5.943879 5.955386 5.267860 5.693106 5.507935 33 C 4.410220 3.967826 3.818121 4.010386 4.688177 34 H 4.039495 3.938379 4.119861 4.528542 4.954969 35 H 4.063332 3.304059 3.208285 3.222936 4.208739 36 H 5.472972 4.974510 4.803527 4.844052 5.695455 37 Br 3.096804 2.354602 3.164903 3.337200 3.403732 6 7 8 9 10 6 H 0.000000 7 C 2.756922 0.000000 8 H 2.507692 1.100530 0.000000 9 C 4.198711 1.533936 2.161091 0.000000 10 H 4.408270 2.165547 2.508943 1.100364 0.000000 11 H 4.739803 2.164737 3.070083 1.100560 1.758317 12 C 5.202259 2.563761 2.797147 1.533836 2.161198 13 H 5.064641 2.777344 2.558571 2.160129 2.521273 14 C 6.601705 3.934561 4.217226 2.561327 2.774707 15 H 6.762995 4.252268 4.427489 2.829164 2.594302 16 H 7.005577 4.266410 4.787293 2.831155 3.132195 17 H 7.361462 4.744181 4.899929 3.514641 3.784152 18 H 5.379158 2.795713 3.133855 2.160309 3.066602 19 H 3.047389 1.096547 1.758772 2.168995 3.074762 20 H 2.606004 2.167674 2.532610 2.768899 2.548101 21 H 3.067125 2.176116 3.075157 2.833383 3.173013 22 H 2.622301 4.145000 4.256924 5.098797 4.892400 23 O 3.688818 4.732672 4.785273 5.354397 4.859101 24 C 4.202980 5.574268 5.372160 6.232168 5.648724 25 C 4.889174 6.735193 6.545741 7.560985 7.077342 26 H 5.636463 7.549575 7.240479 8.364748 7.829425 27 H 4.351831 6.521824 6.331745 7.532465 7.199141 28 H 5.566907 7.250772 7.205027 7.991909 7.494768 29 C 5.535245 6.430074 6.236319 6.772470 5.984254 30 H 5.518904 5.949710 5.765317 6.082814 5.198127 31 H 6.187702 7.230710 6.906708 7.597300 6.785909 32 H 6.189437 7.017148 6.967035 7.294735 6.509492 33 C 3.609847 5.134776 4.644142 5.913355 5.387095 34 H 3.571058 4.523563 3.974531 5.121682 4.511628 35 H 2.794690 4.794841 4.279179 5.819552 5.489870 36 H 4.496232 6.094516 5.493312 6.848664 6.283454 37 Br 2.624676 3.446266 3.782448 4.837038 5.521787 11 12 13 14 15 11 H 0.000000 12 C 2.160840 0.000000 13 H 3.066339 1.099524 0.000000 14 C 2.794179 1.532354 2.162908 0.000000 15 H 3.161159 2.182616 2.528742 1.097221 0.000000 16 H 2.617369 2.183142 3.083275 1.097180 1.769897 17 H 3.798767 2.186080 2.505482 1.096344 1.771171 18 H 2.504387 1.099411 1.757113 2.163874 3.083597 19 H 2.529913 2.794680 3.089658 4.233234 4.787930 20 H 3.068195 4.211962 4.416954 5.215858 5.142363 21 H 2.610318 4.254291 4.772860 5.290917 5.523350 22 H 5.337145 6.492313 6.568534 7.577810 7.477482 23 O 5.616479 6.752377 6.801689 7.633157 7.332254 24 C 6.663606 7.499007 7.364197 8.385807 7.994073 25 C 7.938534 8.857227 8.725215 9.826485 9.491508 26 H 8.823484 9.584556 9.355427 10.539286 10.148479 27 H 7.909132 8.815155 8.681779 9.912164 9.692700 28 H 8.236596 9.371860 9.348903 10.268923 9.922659 29 C 7.184590 7.984011 7.849855 8.633019 8.061565 30 H 6.516796 7.225417 7.098445 7.751392 7.110282 31 H 8.097892 8.711922 8.466716 9.355886 8.737471 32 H 7.561947 8.591644 8.572472 9.168811 8.593024 33 C 6.569287 6.971111 6.629595 7.968296 7.610772 34 H 5.856461 6.088793 5.707090 7.010485 6.601413 35 H 6.478795 6.859502 6.514617 8.016442 7.804405 36 H 7.565826 7.800185 7.352640 8.765617 8.352060 37 Br 4.956856 5.678536 5.865926 7.099977 7.610474 16 17 18 19 20 16 H 0.000000 17 H 1.771199 0.000000 18 H 2.529983 2.507459 0.000000 19 H 4.474127 4.910462 2.577522 0.000000 20 H 5.428500 6.201194 4.742040 3.067939 0.000000 21 H 5.227490 6.263953 4.426806 2.504769 1.759708 22 H 7.789804 8.539780 6.916700 4.770547 2.372851 23 O 7.864983 8.625041 7.366353 5.565002 2.657305 24 C 8.753797 9.313862 8.174593 6.440374 3.682380 25 C 10.164964 10.756380 9.445815 7.476834 4.887058 26 H 10.949954 11.429288 10.210867 8.312426 5.782849 27 H 10.248762 10.821514 9.291498 7.134611 4.854946 28 H 10.506547 11.249224 9.959571 7.984730 5.261277 29 C 8.997228 9.559535 8.799396 7.407859 4.493270 30 H 8.130219 8.664749 8.111064 6.990372 4.115382 31 H 9.801591 10.226466 9.551574 8.209721 5.416511 32 H 9.421050 10.144517 9.394453 7.973509 4.946148 33 C 8.506260 8.784619 7.631828 5.979571 3.710339 34 H 7.600423 7.802266 6.828422 5.458055 3.267616 35 H 8.549600 8.806951 7.382579 5.491800 3.616923 36 H 9.373744 9.523914 8.485526 6.926576 4.784557 37 Br 7.231662 7.782179 5.366135 2.884522 4.094523 21 22 23 24 25 21 H 0.000000 22 H 3.174309 0.000000 23 O 3.888177 1.418914 0.000000 24 C 5.105484 2.359389 1.386841 0.000000 25 C 6.051731 2.930959 2.421776 1.551225 0.000000 26 H 7.051539 3.949792 3.385030 2.227002 1.099614 27 H 5.822762 2.660131 2.724019 2.187349 1.097605 28 H 6.268101 3.259286 2.649190 2.178106 1.097119 29 C 6.023366 3.698768 2.382579 1.549275 2.517585 30 H 5.728817 3.947841 2.622977 2.179467 3.477161 31 H 7.005770 4.557506 3.354909 2.222636 2.804565 32 H 6.300169 4.013868 2.652302 2.182291 2.746921 33 C 5.265007 2.861346 2.437031 1.552447 2.519007 34 H 4.957735 3.200882 2.705190 2.186262 3.481053 35 H 4.953972 2.560526 2.720051 2.190551 2.778406 36 H 6.354687 3.880473 3.394354 2.223379 2.777389 37 Br 3.209538 4.297904 5.606479 6.448581 6.917705 26 27 28 29 30 26 H 0.000000 27 H 1.776758 0.000000 28 H 1.780821 1.770997 0.000000 29 C 2.773466 3.480472 2.777448 0.000000 30 H 3.799556 4.329261 3.765315 1.097625 0.000000 31 H 2.610433 3.805201 3.185445 1.099617 1.781686 32 H 3.083928 3.765963 2.553308 1.097624 1.770643 33 C 2.807703 2.752536 3.476700 2.517495 2.781387 34 H 3.812297 3.767432 4.326961 2.756557 2.567813 35 H 3.176314 2.558261 3.770409 3.482064 3.779761 36 H 2.616276 3.097994 3.798925 2.792559 3.173270 37 Br 7.787129 6.210190 7.357138 7.803869 7.789367 31 32 33 34 35 31 H 0.000000 32 H 1.780197 0.000000 33 C 2.767947 3.479125 0.000000 34 H 3.092376 3.773390 1.097433 0.000000 35 H 3.790281 4.333979 1.097414 1.772644 0.000000 36 H 2.590760 3.794458 1.099524 1.777928 1.774332 37 Br 8.580592 8.256493 6.152053 6.139624 5.308824 36 37 36 H 0.000000 37 Br 7.061862 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.727469 0.140803 -0.592348 2 6 0 -0.030212 -1.060093 0.005141 3 6 0 1.133058 -1.563730 -0.679975 4 1 0 1.603197 -2.425263 -0.197691 5 1 0 0.974584 -1.755909 -1.747441 6 1 0 0.054182 -1.022279 1.090301 7 6 0 -1.885832 0.730784 0.216380 8 1 0 -1.552539 0.896260 1.252092 9 6 0 -2.410629 2.051962 -0.359847 10 1 0 -1.592526 2.786910 -0.396737 11 1 0 -2.726965 1.896187 -1.402391 12 6 0 -3.580984 2.641417 0.437313 13 1 0 -3.271915 2.776779 1.483786 14 6 0 -4.084394 3.976147 -0.122317 15 1 0 -3.288087 4.730989 -0.121000 16 1 0 -4.433157 3.865748 -1.156715 17 1 0 -4.918257 4.370452 0.470276 18 1 0 -4.406716 1.915775 0.455028 19 1 0 -2.697718 -0.004536 0.266998 20 1 0 0.079743 0.885953 -0.684312 21 1 0 -1.048477 -0.091459 -1.616169 22 1 0 1.942936 -0.583349 -0.675035 23 8 0 2.711722 0.588342 -0.897351 24 6 0 3.685440 0.826884 0.060928 25 6 0 4.770397 -0.281502 0.035508 26 1 0 5.601369 -0.090346 0.729839 27 1 0 4.327142 -1.250760 0.297806 28 1 0 5.180939 -0.368024 -0.978218 29 6 0 4.359741 2.185159 -0.256341 30 1 0 3.600800 2.977749 -0.280677 31 1 0 5.129049 2.464618 0.477979 32 1 0 4.829253 2.146547 -1.247726 33 6 0 3.085452 0.896523 1.491053 34 1 0 2.330726 1.691530 1.543115 35 1 0 2.591557 -0.050280 1.743936 36 1 0 3.843401 1.095298 2.262386 37 35 0 -1.706677 -2.709470 0.119897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4155036 0.2540777 0.1665576 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1104.8367178855 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999988 0.002665 0.002417 0.003295 Ang= 0.56 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21676032. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1244 1230. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 7.15D-15 for 1987 1955. Error on total polarization charges = 0.01090 SCF Done: E(RB3LYP) = -3080.64480682 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0068 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 -0.000041543 -0.000287168 0.000201533 2 6 0.000234412 0.000019681 0.000007106 3 6 -0.000006338 -0.000170412 0.000085736 4 1 0.000032477 0.000059576 0.000007383 5 1 -0.000090629 -0.000023862 -0.000068254 6 1 -0.000055403 -0.000077810 -0.000020390 7 6 -0.000259030 0.000059583 0.000128729 8 1 -0.000098713 -0.000012796 -0.000127931 9 6 0.000314100 -0.000068517 -0.000008188 10 1 0.000122528 -0.000032265 0.000074604 11 1 0.000084065 0.000066715 0.000014016 12 6 -0.000109523 0.000000363 0.000078851 13 1 -0.000084761 -0.000020365 -0.000102894 14 6 -0.000030163 -0.000045525 0.000097126 15 1 0.000010725 -0.000011907 0.000006749 16 1 0.000036319 -0.000019040 0.000004543 17 1 0.000004418 -0.000032382 -0.000014999 18 1 -0.000102298 0.000083415 -0.000021672 19 1 -0.000136732 0.000117694 -0.000021557 20 1 0.000214910 0.000306918 -0.000156070 21 1 0.000078787 0.000047840 -0.000153300 22 1 -0.000147642 -0.000099205 -0.000201100 23 8 -0.000446062 -0.000023013 -0.000175837 24 6 -0.000085768 -0.000006249 0.000079411 25 6 0.000238635 -0.000180608 0.000290337 26 1 -0.000011865 -0.000014133 0.000026438 27 1 0.000030435 0.000051027 0.000041149 28 1 0.000298851 0.000193346 -0.000024766 29 6 0.000030451 -0.000053133 -0.000055208 30 1 -0.000264767 0.000176128 0.000299790 31 1 0.000044267 -0.000002055 0.000011785 32 1 0.000003267 -0.000043505 0.000022347 33 6 -0.000069113 -0.000079203 0.000012276 34 1 0.000143892 -0.000111071 -0.000037326 35 1 0.000111399 0.000061335 -0.000064365 36 1 0.000015422 0.000067614 -0.000144565 37 35 -0.000009008 0.000102989 -0.000091486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446062 RMS 0.000124875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001003952 RMS 0.000183559 Search for a saddle point. Step number 9 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03701 0.00037 0.00165 0.00205 0.00278 Eigenvalues --- 0.00308 0.00342 0.00374 0.00404 0.00471 Eigenvalues --- 0.00672 0.01001 0.01419 0.01764 0.02383 Eigenvalues --- 0.02793 0.03311 0.03463 0.03763 0.03986 Eigenvalues --- 0.04184 0.04256 0.04345 0.04370 0.04400 Eigenvalues --- 0.04522 0.04546 0.04593 0.04639 0.04662 Eigenvalues --- 0.04695 0.04725 0.04876 0.04906 0.04940 Eigenvalues --- 0.05280 0.05531 0.05814 0.06159 0.06290 Eigenvalues --- 0.06809 0.07103 0.07244 0.07532 0.08041 Eigenvalues --- 0.08544 0.09118 0.09765 0.10290 0.10920 Eigenvalues --- 0.11469 0.11637 0.11919 0.11958 0.12087 Eigenvalues --- 0.12414 0.12886 0.13132 0.13379 0.13803 Eigenvalues --- 0.13953 0.14264 0.14303 0.14717 0.15157 Eigenvalues --- 0.17044 0.17548 0.18019 0.19219 0.19418 Eigenvalues --- 0.22416 0.24188 0.24368 0.24982 0.25867 Eigenvalues --- 0.27488 0.31639 0.32532 0.32738 0.32826 Eigenvalues --- 0.32983 0.33038 0.33107 0.33272 0.33330 Eigenvalues --- 0.33380 0.33744 0.33899 0.33984 0.34032 Eigenvalues --- 0.34138 0.34227 0.34252 0.34357 0.34681 Eigenvalues --- 0.34808 0.34818 0.35189 0.35238 0.35407 Eigenvalues --- 0.35498 0.36410 0.39018 0.39570 0.40155 Eigenvectors required to have negative eigenvalues: R24 R7 R10 A70 A44 1 0.70521 -0.44886 -0.39552 -0.12476 0.12311 R5 D20 D22 A18 A43 1 0.11700 -0.11071 0.08919 0.07793 -0.07125 RFO step: Lambda0=2.383775371D-07 Lambda=-2.93629481D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12851897 RMS(Int)= 0.00448977 Iteration 2 RMS(Cart)= 0.00998520 RMS(Int)= 0.00002027 Iteration 3 RMS(Cart)= 0.00004860 RMS(Int)= 0.00000989 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85674 -0.00005 0.00000 0.00073 0.00073 2.85748 R2 2.89315 0.00009 0.00000 0.00020 0.00021 2.89335 R3 2.08325 0.00040 0.00000 0.00147 0.00147 2.08472 R4 2.07457 0.00005 0.00000 -0.00008 -0.00008 2.07449 R5 2.72293 -0.00021 0.00000 0.00015 0.00015 2.72308 R6 2.05809 -0.00000 0.00000 -0.00026 -0.00026 2.05783 R7 4.44955 -0.00009 0.00000 -0.00197 -0.00197 4.44758 R8 2.06652 0.00002 0.00000 -0.00006 -0.00006 2.06647 R9 2.07141 -0.00004 0.00000 -0.00017 -0.00017 2.07124 R10 2.40305 -0.00001 0.00000 -0.00422 -0.00422 2.39884 R11 2.07970 0.00000 0.00000 -0.00022 -0.00022 2.07948 R12 2.89872 -0.00016 0.00000 -0.00019 -0.00019 2.89853 R13 2.07217 -0.00008 0.00000 -0.00035 -0.00035 2.07182 R14 2.07939 -0.00001 0.00000 -0.00009 -0.00009 2.07930 R15 2.07976 0.00000 0.00000 0.00002 0.00002 2.07978 R16 2.89853 0.00021 0.00000 0.00019 0.00019 2.89872 R17 2.07780 -0.00001 0.00000 -0.00007 -0.00007 2.07773 R18 2.89573 -0.00011 0.00000 -0.00033 -0.00033 2.89540 R19 2.07758 -0.00003 0.00000 -0.00005 -0.00005 2.07753 R20 2.07345 -0.00002 0.00000 -0.00008 -0.00008 2.07337 R21 2.07337 0.00005 0.00000 0.00020 0.00020 2.07357 R22 2.07179 -0.00000 0.00000 -0.00002 -0.00002 2.07177 R23 5.45096 -0.00000 0.00000 0.00372 0.00372 5.45467 R24 2.68136 -0.00003 0.00000 0.00197 0.00197 2.68333 R25 2.62075 0.00019 0.00000 0.00108 0.00108 2.62183 R26 2.93139 0.00056 0.00000 0.00306 0.00306 2.93445 R27 2.92771 -0.00018 0.00000 -0.00016 -0.00016 2.92755 R28 2.93370 -0.00024 0.00000 -0.00239 -0.00239 2.93131 R29 2.07797 0.00000 0.00000 -0.00000 -0.00000 2.07797 R30 2.07417 -0.00002 0.00000 -0.00017 -0.00017 2.07401 R31 2.07325 0.00024 0.00000 0.00059 0.00059 2.07384 R32 2.07421 -0.00014 0.00000 -0.00134 -0.00134 2.07287 R33 2.07797 -0.00001 0.00000 0.00006 0.00006 2.07804 R34 2.07421 0.00001 0.00000 -0.00039 -0.00039 2.07382 R35 2.07385 -0.00003 0.00000 0.00032 0.00032 2.07417 R36 2.07381 -0.00013 0.00000 -0.00102 -0.00102 2.07279 R37 2.07780 0.00001 0.00000 -0.00036 -0.00036 2.07744 A1 2.03345 0.00007 0.00000 0.00382 0.00382 2.03726 A2 1.80513 0.00008 0.00000 0.00263 0.00261 1.80774 A3 1.91282 -0.00007 0.00000 -0.00423 -0.00423 1.90859 A4 1.91516 0.00004 0.00000 0.00102 0.00100 1.91616 A5 1.93149 -0.00008 0.00000 -0.00205 -0.00205 1.92945 A6 1.85388 -0.00004 0.00000 -0.00124 -0.00123 1.85264 A7 2.05115 -0.00036 0.00000 -0.00361 -0.00361 2.04754 A8 1.98446 0.00016 0.00000 0.00388 0.00388 1.98834 A9 1.82072 -0.00001 0.00000 -0.00006 -0.00006 1.82065 A10 2.00792 0.00024 0.00000 0.00303 0.00303 2.01095 A11 1.93172 0.00018 0.00000 -0.00244 -0.00245 1.92927 A12 1.60173 -0.00017 0.00000 -0.00112 -0.00112 1.60062 A13 1.99627 0.00048 0.00000 0.00227 0.00224 1.99850 A14 1.99062 -0.00042 0.00000 -0.00348 -0.00352 1.98710 A15 1.81609 -0.00014 0.00000 0.00103 0.00102 1.81711 A16 1.93212 -0.00002 0.00000 0.00036 0.00041 1.93253 A17 1.90907 -0.00023 0.00000 -0.00702 -0.00700 1.90207 A18 1.80393 0.00030 0.00000 0.00700 0.00702 1.81095 A19 1.90279 0.00016 0.00000 0.00293 0.00293 1.90572 A20 1.97396 -0.00042 0.00000 -0.00268 -0.00269 1.97127 A21 1.90304 0.00012 0.00000 0.00117 0.00116 1.90420 A22 1.90459 0.00026 0.00000 0.00381 0.00381 1.90840 A23 1.85627 -0.00007 0.00000 -0.00016 -0.00016 1.85612 A24 1.91941 -0.00004 0.00000 -0.00485 -0.00486 1.91456 A25 1.91081 0.00000 0.00000 0.00196 0.00195 1.91277 A26 1.90951 -0.00015 0.00000 -0.00355 -0.00355 1.90596 A27 1.97884 0.00006 0.00000 0.00088 0.00088 1.97972 A28 1.85093 -0.00003 0.00000 -0.00097 -0.00096 1.84996 A29 1.90502 0.00011 0.00000 0.00233 0.00232 1.90735 A30 1.90434 -0.00000 0.00000 -0.00077 -0.00077 1.90357 A31 1.90442 0.00015 0.00000 0.00193 0.00193 1.90635 A32 1.97752 -0.00021 0.00000 -0.00106 -0.00106 1.97646 A33 1.90478 0.00011 0.00000 0.00023 0.00023 1.90501 A34 1.90996 0.00007 0.00000 0.00121 0.00121 1.91117 A35 1.85151 -0.00006 0.00000 -0.00086 -0.00086 1.85065 A36 1.91139 -0.00004 0.00000 -0.00144 -0.00144 1.90995 A37 1.93946 0.00001 0.00000 0.00043 0.00043 1.93989 A38 1.94024 -0.00006 0.00000 -0.00083 -0.00083 1.93941 A39 1.94522 0.00004 0.00000 0.00043 0.00043 1.94565 A40 1.87659 0.00001 0.00000 -0.00023 -0.00023 1.87636 A41 1.87960 0.00001 0.00000 0.00050 0.00050 1.88010 A42 1.87969 -0.00000 0.00000 -0.00031 -0.00031 1.87938 A43 1.95206 -0.00009 0.00000 -0.00187 -0.00187 1.95019 A44 1.99784 -0.00042 0.00000 -0.00944 -0.00944 1.98841 A45 1.93569 -0.00005 0.00000 -0.00023 -0.00023 1.93546 A46 1.89113 0.00023 0.00000 0.00429 0.00429 1.89542 A47 1.95293 -0.00015 0.00000 -0.00039 -0.00039 1.95254 A48 1.89512 -0.00016 0.00000 -0.00184 -0.00185 1.89327 A49 1.89384 0.00035 0.00000 0.00149 0.00149 1.89533 A50 1.89392 -0.00024 0.00000 -0.00349 -0.00349 1.89044 A51 1.97576 -0.00008 0.00000 -0.00197 -0.00197 1.97380 A52 1.92261 0.00011 0.00000 0.00054 0.00054 1.92315 A53 1.91051 0.00012 0.00000 0.00267 0.00267 1.91318 A54 1.88367 -0.00005 0.00000 0.00004 0.00004 1.88371 A55 1.89058 -0.00011 0.00000 -0.00215 -0.00215 1.88844 A56 1.87788 0.00001 0.00000 0.00093 0.00092 1.87881 A57 1.91418 -0.00019 0.00000 0.00023 0.00023 1.91441 A58 1.97203 0.00002 0.00000 -0.00079 -0.00079 1.97124 A59 1.91803 0.00001 0.00000 -0.00116 -0.00116 1.91687 A60 1.89129 -0.00003 0.00000 -0.00340 -0.00340 1.88788 A61 1.87669 0.00019 0.00000 0.00458 0.00458 1.88127 A62 1.88898 0.00000 0.00000 0.00081 0.00081 1.88978 A63 1.91983 -0.00025 0.00000 -0.00397 -0.00397 1.91586 A64 1.92571 -0.00003 0.00000 -0.00010 -0.00010 1.92561 A65 1.96918 0.00002 0.00000 -0.00061 -0.00061 1.96858 A66 1.88027 0.00010 0.00000 0.00099 0.00099 1.88126 A67 1.88581 0.00009 0.00000 0.00079 0.00079 1.88660 A68 1.88027 0.00009 0.00000 0.00312 0.00312 1.88339 A69 1.14859 0.00007 0.00000 0.00160 0.00160 1.15019 A70 3.06731 -0.00001 0.00000 0.00827 0.00826 3.07557 A71 3.33094 -0.00100 0.00000 -0.02690 -0.02691 3.30403 D1 -3.05228 -0.00017 0.00000 -0.00976 -0.00976 -3.06205 D2 -0.63332 -0.00002 0.00000 -0.00418 -0.00419 -0.63750 D3 1.08494 -0.00017 0.00000 -0.00424 -0.00424 1.08070 D4 -0.94987 -0.00002 0.00000 -0.00442 -0.00442 -0.95429 D5 1.46909 0.00013 0.00000 0.00116 0.00116 1.47025 D6 -3.09584 -0.00002 0.00000 0.00110 0.00111 -3.09473 D7 1.02134 -0.00006 0.00000 -0.00629 -0.00629 1.01506 D8 -2.84287 0.00009 0.00000 -0.00071 -0.00071 -2.84358 D9 -1.12462 -0.00006 0.00000 -0.00076 -0.00076 -1.12538 D10 0.88210 0.00018 0.00000 0.00373 0.00374 0.88583 D11 3.00421 0.00035 0.00000 0.00888 0.00888 3.01310 D12 -1.13771 0.00010 0.00000 0.00167 0.00167 -1.13604 D13 -1.16056 -0.00000 0.00000 -0.00294 -0.00294 -1.16349 D14 0.96156 0.00017 0.00000 0.00221 0.00221 0.96378 D15 3.10283 -0.00008 0.00000 -0.00500 -0.00500 3.09783 D16 3.08235 0.00007 0.00000 -0.00082 -0.00082 3.08153 D17 -1.07872 0.00024 0.00000 0.00433 0.00433 -1.07439 D18 1.06255 -0.00000 0.00000 -0.00288 -0.00288 1.05966 D19 3.13000 0.00018 0.00000 0.00633 0.00633 3.13633 D20 -0.90431 0.00021 0.00000 0.00570 0.00570 -0.89861 D21 1.04823 0.00030 0.00000 0.01302 0.01302 1.06125 D22 0.72050 0.00007 0.00000 0.00039 0.00039 0.72089 D23 2.96937 0.00010 0.00000 -0.00024 -0.00023 2.96913 D24 -1.36128 0.00019 0.00000 0.00708 0.00708 -1.35420 D25 -1.06481 0.00006 0.00000 0.00164 0.00164 -1.06317 D26 1.18406 0.00008 0.00000 0.00101 0.00101 1.18508 D27 3.13660 0.00017 0.00000 0.00832 0.00833 -3.13825 D28 -0.48506 0.00006 0.00000 0.00361 0.00361 -0.48145 D29 -2.70701 0.00041 0.00000 0.00957 0.00957 -2.69744 D30 1.52244 0.00017 0.00000 0.00731 0.00731 1.52975 D31 1.64462 0.00059 0.00000 0.02091 0.02091 1.66553 D32 -0.54055 0.00053 0.00000 0.02854 0.02847 -0.51208 D33 -2.59030 0.00033 0.00000 0.02440 0.02448 -2.56582 D34 -1.02020 -0.00002 0.00000 0.00491 0.00491 -1.01529 D35 1.00126 -0.00014 0.00000 0.00285 0.00285 1.00411 D36 3.13121 -0.00020 0.00000 -0.00014 -0.00013 3.13108 D37 1.10090 0.00010 0.00000 0.00956 0.00957 1.11047 D38 3.12237 -0.00002 0.00000 0.00750 0.00750 3.12987 D39 -1.03087 -0.00009 0.00000 0.00452 0.00452 -1.02635 D40 3.13085 0.00014 0.00000 0.00882 0.00881 3.13966 D41 -1.13088 0.00002 0.00000 0.00676 0.00675 -1.12413 D42 0.99907 -0.00004 0.00000 0.00378 0.00377 1.00284 D43 0.50095 -0.00007 0.00000 -0.00040 -0.00040 0.50055 D44 -1.54851 -0.00029 0.00000 -0.00435 -0.00434 -1.55286 D45 2.67461 -0.00053 0.00000 -0.00622 -0.00622 2.66838 D46 0.98760 0.00018 0.00000 0.00039 0.00039 0.98800 D47 3.12016 0.00023 0.00000 0.00263 0.00263 3.12279 D48 -1.02836 0.00011 0.00000 0.00022 0.00022 -1.02814 D49 -1.14739 0.00005 0.00000 -0.00443 -0.00443 -1.15182 D50 0.98517 0.00010 0.00000 -0.00220 -0.00220 0.98297 D51 3.11983 -0.00002 0.00000 -0.00460 -0.00460 3.11523 D52 3.12043 0.00003 0.00000 -0.00413 -0.00413 3.11629 D53 -1.03020 0.00008 0.00000 -0.00190 -0.00190 -1.03209 D54 1.10446 -0.00003 0.00000 -0.00430 -0.00430 1.10016 D55 -1.04320 -0.00003 0.00000 0.00137 0.00137 -1.04182 D56 1.04622 -0.00005 0.00000 0.00082 0.00082 1.04704 D57 -3.13976 -0.00007 0.00000 0.00015 0.00015 -3.13960 D58 1.08628 0.00007 0.00000 0.00401 0.00401 1.09029 D59 -3.10750 0.00004 0.00000 0.00346 0.00346 -3.10404 D60 -1.01029 0.00002 0.00000 0.00279 0.00279 -1.00749 D61 3.10902 0.00001 0.00000 0.00285 0.00285 3.11187 D62 -1.08475 -0.00002 0.00000 0.00230 0.00230 -1.08246 D63 1.01245 -0.00004 0.00000 0.00163 0.00163 1.01409 D64 -0.00619 0.00000 0.00000 -0.00191 -0.00192 -0.00810 D65 1.13839 0.00047 0.00000 0.14314 0.14314 1.28153 D66 -3.06633 0.00040 0.00000 0.14341 0.14341 -2.92292 D67 -0.97898 0.00016 0.00000 0.14165 0.14165 -0.83733 D68 3.06669 0.00008 0.00000 0.00474 0.00474 3.07143 D69 -1.10575 0.00004 0.00000 0.00383 0.00383 -1.10193 D70 0.95576 0.00018 0.00000 0.00690 0.00690 0.96266 D71 0.99063 -0.00008 0.00000 0.00077 0.00076 0.99140 D72 3.10137 -0.00012 0.00000 -0.00014 -0.00015 3.10123 D73 -1.12030 0.00002 0.00000 0.00293 0.00293 -1.11737 D74 -1.06472 0.00010 0.00000 0.00511 0.00512 -1.05961 D75 1.04602 0.00006 0.00000 0.00420 0.00420 1.05022 D76 3.10753 0.00020 0.00000 0.00728 0.00728 3.11481 D77 1.00038 0.00013 0.00000 0.03900 0.03900 1.03937 D78 3.11231 -0.00003 0.00000 0.03429 0.03429 -3.13658 D79 -1.05915 0.00000 0.00000 0.03396 0.03396 -1.02519 D80 3.10425 0.00012 0.00000 0.04016 0.04016 -3.13878 D81 -1.06700 -0.00004 0.00000 0.03545 0.03545 -1.03155 D82 1.04472 -0.00001 0.00000 0.03513 0.03512 1.07985 D83 -1.12363 0.00032 0.00000 0.03898 0.03898 -1.08465 D84 0.98831 0.00016 0.00000 0.03427 0.03428 1.02259 D85 3.10003 0.00019 0.00000 0.03394 0.03395 3.13398 D86 -1.02449 0.00007 0.00000 -0.02268 -0.02268 -1.04717 D87 1.04756 0.00002 0.00000 -0.02399 -0.02399 1.02357 D88 -3.13151 0.00013 0.00000 -0.02049 -0.02049 3.13118 D89 3.11734 -0.00002 0.00000 -0.02318 -0.02318 3.09416 D90 -1.09380 -0.00006 0.00000 -0.02449 -0.02449 -1.11829 D91 1.01031 0.00004 0.00000 -0.02098 -0.02098 0.98933 D92 1.06122 0.00011 0.00000 -0.01987 -0.01987 1.04135 D93 3.13327 0.00006 0.00000 -0.02118 -0.02118 3.11209 D94 -1.04581 0.00016 0.00000 -0.01768 -0.01768 -1.06349 Item Value Threshold Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.586219 0.001800 NO RMS Displacement 0.134405 0.001200 NO Predicted change in Energy=-1.587286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007526 -0.300911 0.232116 2 6 0 0.075269 -0.062808 1.723068 3 6 0 1.382155 0.168990 2.284112 4 1 0 1.388197 0.340772 3.364047 5 1 0 2.123955 -0.589103 2.007775 6 1 0 -0.716827 0.574587 2.113121 7 6 0 -1.410069 -0.438515 -0.366381 8 1 0 -2.028750 0.409765 -0.036890 9 6 0 -1.403065 -0.497134 -1.899082 10 1 0 -0.928120 0.410437 -2.300879 11 1 0 -0.774022 -1.338857 -2.226291 12 6 0 -2.801791 -0.649769 -2.510009 13 1 0 -3.440101 0.175852 -2.163920 14 6 0 -2.792359 -0.681533 -4.041828 15 1 0 -2.363795 0.240452 -4.454230 16 1 0 -2.192533 -1.520631 -4.416202 17 1 0 -3.805231 -0.789235 -4.447336 18 1 0 -3.263603 -1.571379 -2.127902 19 1 0 -1.884786 -1.341253 0.035758 20 1 0 0.497838 0.579754 -0.199222 21 1 0 0.611222 -1.168158 -0.032722 22 1 0 1.789452 1.218118 1.696880 23 8 0 2.316924 2.243655 0.868435 24 6 0 2.162729 3.521158 1.387209 25 6 0 3.140599 3.760527 2.569491 26 1 0 3.098406 4.786416 2.963094 27 1 0 2.913525 3.072705 3.394040 28 1 0 4.169147 3.560646 2.243163 29 6 0 2.479681 4.548854 0.272140 30 1 0 1.797068 4.399081 -0.573339 31 1 0 2.383793 5.590980 0.609789 32 1 0 3.503590 4.398178 -0.092863 33 6 0 0.714925 3.772178 1.884214 34 1 0 0.010691 3.655429 1.050453 35 1 0 0.444782 3.040992 2.655915 36 1 0 0.578474 4.777239 2.308210 37 35 0 -0.903241 -1.980546 2.673881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512113 0.000000 3 C 2.522441 1.440990 0.000000 4 H 3.488380 2.139970 1.093529 0.000000 5 H 2.789127 2.134281 1.096053 1.801522 0.000000 6 H 2.192665 1.088958 2.144638 2.459799 3.071695 7 C 1.531097 2.590980 3.897523 4.727967 4.260119 8 H 2.159344 2.783464 4.132710 4.821479 4.735329 9 C 2.555002 3.936251 5.069545 6.016124 5.264205 10 H 2.787395 4.174075 5.139826 6.120586 5.373894 11 H 2.776439 4.236393 5.221728 6.224807 5.185336 12 C 3.930504 5.151789 6.415557 7.282973 6.684087 13 H 4.213177 5.246280 6.560426 7.341531 6.996207 14 C 5.115346 6.468395 7.626760 8.565579 7.795920 15 H 5.273226 6.648309 7.709897 8.672541 7.911104 16 H 5.279094 6.705133 7.779938 8.764630 7.795338 17 H 6.046346 7.325289 8.552167 9.448085 8.767198 18 H 4.217323 5.315432 6.639113 7.446950 6.862541 19 H 2.155219 2.885004 4.243681 4.961767 4.530406 20 H 1.103185 2.070423 2.667901 3.680589 2.980154 21 H 1.097773 2.142858 2.783886 3.797183 2.605243 22 H 2.771662 2.140066 1.269411 1.926185 1.864027 23 O 3.504681 3.327941 2.679958 3.272855 3.059388 24 C 4.544497 4.161142 3.556791 3.823957 4.157024 25 C 5.645289 4.972985 4.009078 3.923896 4.502041 26 H 6.556367 5.847393 4.972641 4.780097 5.546025 27 H 5.469148 4.547449 3.465342 3.129055 3.994244 28 H 6.033285 5.491790 4.390027 4.399734 4.632347 29 C 5.450506 5.399427 4.943258 5.334715 5.434847 30 H 5.098553 5.305331 5.121607 5.669221 5.625921 31 H 6.369884 6.207576 5.762345 6.011809 6.341554 32 H 5.874945 5.911970 5.294953 5.734777 5.584715 33 C 4.454370 3.891305 3.686202 3.797072 4.584911 34 H 4.040128 3.779137 3.944375 4.270503 4.837190 35 H 4.153035 3.261950 3.043896 2.946638 4.051826 36 H 5.517351 4.901190 4.677867 4.631704 5.592530 37 Br 3.096077 2.353560 3.161559 3.333996 3.397605 6 7 8 9 10 6 H 0.000000 7 C 2.766747 0.000000 8 H 2.524055 1.100413 0.000000 9 C 4.209190 1.533837 2.163725 0.000000 10 H 4.422102 2.166859 2.517347 1.100317 0.000000 11 H 4.742893 2.162045 3.070097 1.100572 1.757652 12 C 5.217226 2.564500 2.799379 1.533938 2.162964 13 H 5.086088 2.780220 2.563374 2.161612 2.526626 14 C 6.615819 3.934297 4.220611 2.560372 2.774651 15 H 6.778956 4.252188 4.433263 2.827688 2.593642 16 H 7.014250 4.264303 4.788698 2.829612 3.130871 17 H 7.378201 4.744892 4.903623 3.514161 3.784740 18 H 5.392357 2.796771 3.134027 2.160547 3.067898 19 H 3.057778 1.096361 1.758427 2.165224 3.073028 20 H 2.611966 2.169084 2.537498 2.768148 2.545386 21 H 3.066841 2.174700 3.075598 2.826822 3.163237 22 H 2.620843 4.151916 4.270603 5.105408 4.900982 23 O 3.679494 4.754922 4.802879 5.386037 4.892398 24 C 4.183428 5.614175 5.410851 6.297718 5.729915 25 C 5.023766 6.852728 6.689020 7.664248 7.176216 26 H 5.746126 7.662353 7.378530 8.474661 7.941758 27 H 4.589205 6.720334 6.579408 7.706739 7.367361 28 H 5.727670 7.343749 7.317146 8.041972 7.520257 29 C 5.422330 6.357020 6.128091 6.726954 5.946430 30 H 5.306928 5.807830 5.553315 5.997613 5.130334 31 H 6.085890 7.190348 6.836207 7.596042 6.802851 32 H 6.107220 6.900178 6.820363 7.162525 6.357473 33 C 3.510969 5.225965 4.745968 6.084918 5.613903 34 H 3.339182 4.559206 3.984466 5.286042 4.758442 35 H 2.779769 4.968069 4.504766 6.056473 5.777066 36 H 4.402061 6.189655 5.601066 7.031842 6.525526 37 Br 2.622576 3.446436 3.785318 4.833459 5.519570 11 12 13 14 15 11 H 0.000000 12 C 2.160367 0.000000 13 H 3.066955 1.099486 0.000000 14 C 2.793194 1.532177 2.163613 0.000000 15 H 3.159954 2.182735 2.531428 1.097178 0.000000 16 H 2.615517 2.182469 3.083385 1.097284 1.769799 17 H 3.797809 2.186225 2.505734 1.096334 1.771452 18 H 2.502351 1.099382 1.756493 2.162639 3.082886 19 H 2.520053 2.792844 3.091795 4.229140 4.784478 20 H 3.067198 4.211771 4.419337 5.213623 5.138985 21 H 2.599958 4.249039 4.770910 5.281486 5.512226 22 H 5.338613 6.501263 6.583336 7.585145 7.486083 23 O 5.653820 6.781374 6.827469 7.666302 7.365645 24 C 6.730648 7.565143 7.429218 8.466991 8.085472 25 C 8.020443 8.975747 8.863446 9.931839 9.592807 26 H 8.913158 9.711812 9.502402 10.661543 10.272202 27 H 8.040398 9.021055 8.924754 10.096709 9.872543 28 H 8.271401 9.429433 9.422307 10.293676 9.927643 29 C 7.175924 7.915805 7.752506 8.588461 8.022478 30 H 6.501283 7.098667 6.913288 7.675017 7.047573 31 H 8.126364 8.693122 8.422281 9.368805 8.764247 32 H 7.467466 8.431025 8.386427 9.002042 8.410375 33 C 6.725763 7.157521 6.825334 8.200887 7.882099 34 H 6.024593 6.254732 5.860683 7.252424 6.899405 35 H 6.671169 7.130829 6.821448 8.318415 8.141578 36 H 7.732889 8.005863 7.571106 9.026831 8.658521 37 Br 4.943697 5.678747 5.872821 7.096263 7.607629 16 17 18 19 20 16 H 0.000000 17 H 1.771074 0.000000 18 H 2.527070 2.506967 0.000000 19 H 4.466188 4.908255 2.575950 0.000000 20 H 5.425186 6.199759 4.742955 3.069590 0.000000 21 H 5.215379 6.255994 4.423419 2.502940 1.759481 22 H 7.792735 8.548762 6.924132 4.775953 2.381381 23 O 7.901421 8.656595 7.394242 5.585632 2.686547 24 C 8.835582 9.393505 8.230128 6.469299 3.733695 25 C 10.253431 10.871097 9.566009 7.596213 4.976673 26 H 11.055627 11.561253 10.335132 8.423171 5.870196 27 H 10.400502 11.024674 9.498224 7.333816 4.996186 28 H 10.518436 11.281620 10.034424 8.096379 5.322543 29 C 8.980467 9.500988 8.729419 7.334698 4.461349 30 H 8.107250 8.562256 7.979564 6.846786 4.051570 31 H 9.837599 10.226714 9.522994 8.161258 5.415137 32 H 9.282746 9.964414 9.250507 7.873512 4.860680 33 C 8.727106 9.018139 7.776848 6.026812 3.818298 34 H 7.844113 8.033803 6.938477 5.439602 3.355410 35 H 8.819222 9.120824 7.609927 5.612145 3.769923 36 H 9.620778 9.789786 8.645553 6.976218 4.890051 37 Br 7.221016 7.781549 5.366176 2.886489 4.095471 21 22 23 24 25 21 H 0.000000 22 H 3.173966 0.000000 23 O 3.919435 1.419956 0.000000 24 C 5.139363 2.353555 1.387413 0.000000 25 C 6.120555 3.008470 2.423413 1.552842 0.000000 26 H 7.114629 4.006171 3.385844 2.227058 1.099614 27 H 5.918464 2.753795 2.724322 2.189104 1.097517 28 H 6.340352 3.383610 2.656138 2.181727 1.097431 29 C 6.022317 3.687831 2.386629 1.549192 2.517159 30 H 5.717748 3.908002 2.644773 2.179038 3.477097 31 H 7.017177 4.544990 3.357969 2.222030 2.786350 32 H 6.273237 4.031654 2.640878 2.181212 2.761610 33 C 5.300218 2.777215 2.436101 1.551180 2.520641 34 H 4.980050 3.085829 2.710157 2.182361 3.480639 35 H 4.997341 2.459828 2.708459 2.188953 2.791529 36 H 6.389740 3.808875 3.393259 2.221676 2.768836 37 Br 3.206130 4.293783 5.610078 6.428408 7.023066 26 27 28 29 30 26 H 0.000000 27 H 1.776710 0.000000 28 H 1.779691 1.771776 0.000000 29 C 2.771369 3.480444 2.777730 0.000000 30 H 3.788122 4.329647 3.776562 1.096917 0.000000 31 H 2.587671 3.791356 3.158743 1.099649 1.778950 32 H 3.107053 3.776711 2.569328 1.097416 1.772872 33 C 2.806001 2.757295 3.479259 2.513238 2.757464 34 H 3.804118 3.776031 4.327159 2.738592 2.526037 35 H 3.191017 2.576922 3.783029 3.478052 3.755153 36 H 2.603654 3.088191 3.791737 2.795054 3.151397 37 Br 7.866930 6.373514 7.524589 7.735992 7.650866 31 32 33 34 35 31 H 0.000000 32 H 1.780574 0.000000 33 C 2.778006 3.475249 0.000000 34 H 3.093890 3.749559 1.097604 0.000000 35 H 3.801163 4.330594 1.096875 1.772986 0.000000 36 H 2.608829 3.803307 1.099336 1.778423 1.775761 37 Br 8.508412 8.231837 6.027925 5.935908 5.199359 36 37 36 H 0.000000 37 Br 6.927976 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.748133 0.152200 -0.592599 2 6 0 -0.010328 -1.029789 -0.005207 3 6 0 1.154231 -1.499926 -0.711768 4 1 0 1.654913 -2.352377 -0.244381 5 1 0 0.979932 -1.688896 -1.777246 6 1 0 0.087257 -0.995093 1.078814 7 6 0 -1.918153 0.708334 0.223505 8 1 0 -1.585760 0.886399 1.257292 9 6 0 -2.488335 2.008170 -0.357853 10 1 0 -1.694202 2.767879 -0.411632 11 1 0 -2.808916 1.830579 -1.395614 12 6 0 -3.670944 2.567399 0.443187 13 1 0 -3.360884 2.721384 1.486748 14 6 0 -4.220353 3.879508 -0.126100 15 1 0 -3.448320 4.658977 -0.139972 16 1 0 -4.573496 3.746297 -1.156429 17 1 0 -5.061899 4.253869 0.468544 18 1 0 -4.473747 1.816874 0.472516 19 1 0 -2.708613 -0.049309 0.279686 20 1 0 0.035474 0.922010 -0.694432 21 1 0 -1.071395 -0.091276 -1.613054 22 1 0 1.942155 -0.504662 -0.706585 23 8 0 2.703607 0.679194 -0.893533 24 6 0 3.691378 0.869676 0.061946 25 6 0 4.874524 -0.110902 -0.161552 26 1 0 5.710074 0.055902 0.533562 27 1 0 4.535464 -1.147592 -0.039669 28 1 0 5.253922 -0.003169 -1.185664 29 6 0 4.224878 2.318901 -0.061012 30 1 0 3.404189 3.029427 0.096626 31 1 0 5.019335 2.546238 0.664512 32 1 0 4.622722 2.484743 -1.070238 33 6 0 3.148999 0.670436 1.501490 34 1 0 2.342383 1.388671 1.697048 35 1 0 2.734375 -0.338550 1.616247 36 1 0 3.922299 0.807674 2.270718 37 35 0 -1.637506 -2.725245 0.125047 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4189025 0.2515594 0.1660829 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1104.4838797416 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999898 -0.008725 -0.001570 -0.011187 Ang= -1.64 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21740592. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 876. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1877 1103. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 876. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-14 for 1999 1969. Error on total polarization charges = 0.01111 SCF Done: E(RB3LYP) = -3080.64473168 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0068 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 0.000194623 -0.000291630 0.000243162 2 6 0.000130800 -0.000342714 0.000157656 3 6 0.000040468 -0.000208736 -0.000156847 4 1 -0.000100650 -0.000037261 0.000015098 5 1 0.000108627 0.000056593 -0.000013023 6 1 0.000072251 0.000105980 -0.000219244 7 6 -0.000184406 -0.000078049 0.000009361 8 1 0.000034072 0.000150536 -0.000250818 9 6 0.000292420 -0.000174058 0.000042822 10 1 -0.000102161 0.000113597 0.000093345 11 1 0.000072021 0.000090364 -0.000150952 12 6 -0.000058377 -0.000065345 0.000040539 13 1 0.000049808 0.000109077 -0.000139087 14 6 -0.000001717 -0.000104462 -0.000030291 15 1 -0.000027425 0.000031308 -0.000001289 16 1 0.000009422 0.000037776 -0.000000174 17 1 -0.000007284 0.000006446 -0.000010518 18 1 -0.000041598 0.000062155 0.000095619 19 1 -0.000099496 0.000098631 0.000418586 20 1 -0.000186334 -0.000050972 0.000204967 21 1 0.000120957 0.000016282 -0.000300725 22 1 0.000183541 0.000038577 0.000228158 23 8 -0.000145581 0.000151152 -0.000440905 24 6 0.000466691 -0.000146281 0.000276389 25 6 -0.000074735 0.000008949 -0.000129032 26 1 -0.000035166 -0.000010349 0.000122284 27 1 0.000045320 -0.000111340 0.000105651 28 1 -0.000084452 0.000025720 -0.000119380 29 6 0.000217162 0.000147038 0.000324504 30 1 0.000013191 -0.000132753 -0.000458539 31 1 0.000084008 -0.000044984 0.000111909 32 1 -0.000056299 0.000142396 0.000019127 33 6 -0.000433434 -0.000007346 -0.000347667 34 1 -0.000325813 -0.000133312 0.000349915 35 1 -0.000018120 0.000404607 0.000223119 36 1 -0.000095332 0.000061180 -0.000176671 37 35 -0.000057001 0.000081229 -0.000137047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466691 RMS 0.000172025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847748 RMS 0.000160272 Search for a saddle point. Step number 10 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03705 0.00059 0.00173 0.00242 0.00284 Eigenvalues --- 0.00341 0.00358 0.00389 0.00421 0.00470 Eigenvalues --- 0.00738 0.01000 0.01416 0.01764 0.02393 Eigenvalues --- 0.02832 0.03345 0.03459 0.03766 0.03987 Eigenvalues --- 0.04189 0.04256 0.04345 0.04369 0.04400 Eigenvalues --- 0.04525 0.04546 0.04595 0.04639 0.04666 Eigenvalues --- 0.04697 0.04733 0.04876 0.04906 0.04940 Eigenvalues --- 0.05283 0.05539 0.05812 0.06164 0.06295 Eigenvalues --- 0.06810 0.07103 0.07244 0.07562 0.08043 Eigenvalues --- 0.08545 0.09127 0.09768 0.10289 0.10929 Eigenvalues --- 0.11481 0.11645 0.11919 0.11959 0.12092 Eigenvalues --- 0.12416 0.12888 0.13133 0.13385 0.13803 Eigenvalues --- 0.13952 0.14272 0.14311 0.14724 0.15158 Eigenvalues --- 0.17044 0.17549 0.18029 0.19221 0.19420 Eigenvalues --- 0.22420 0.24189 0.24403 0.24983 0.25880 Eigenvalues --- 0.27484 0.31638 0.32532 0.32739 0.32827 Eigenvalues --- 0.32984 0.33038 0.33107 0.33275 0.33333 Eigenvalues --- 0.33382 0.33745 0.33900 0.33985 0.34033 Eigenvalues --- 0.34138 0.34227 0.34252 0.34357 0.34681 Eigenvalues --- 0.34808 0.34818 0.35189 0.35238 0.35407 Eigenvalues --- 0.35498 0.36410 0.39020 0.39571 0.40163 Eigenvectors required to have negative eigenvalues: R24 R7 R10 A70 A44 1 -0.70505 0.44880 0.39546 0.12354 -0.12245 R5 D20 D22 A18 A43 1 -0.11695 0.11113 -0.08870 -0.07811 0.07234 RFO step: Lambda0=1.142786302D-06 Lambda=-2.16733328D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05492938 RMS(Int)= 0.00078457 Iteration 2 RMS(Cart)= 0.00156171 RMS(Int)= 0.00004690 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00004690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85748 -0.00011 0.00000 -0.00019 -0.00017 2.85731 R2 2.89335 0.00007 0.00000 0.00055 0.00050 2.89385 R3 2.08472 -0.00021 0.00000 -0.00052 -0.00052 2.08420 R4 2.07449 0.00012 0.00000 0.00016 0.00016 2.07465 R5 2.72308 -0.00012 0.00000 -0.00019 -0.00019 2.72289 R6 2.05783 -0.00006 0.00000 0.00010 0.00010 2.05793 R7 4.44758 -0.00004 0.00000 -0.00325 -0.00324 4.44435 R8 2.06647 0.00001 0.00000 -0.00001 -0.00001 2.06646 R9 2.07124 0.00003 0.00000 0.00008 0.00008 2.07132 R10 2.39884 0.00022 0.00000 0.00272 0.00272 2.40156 R11 2.07948 0.00003 0.00000 0.00005 0.00005 2.07953 R12 2.89853 0.00003 0.00000 -0.00016 -0.00016 2.89837 R13 2.07182 0.00006 0.00000 0.00053 0.00051 2.07234 R14 2.07930 0.00001 0.00000 0.00004 0.00004 2.07934 R15 2.07978 0.00001 0.00000 -0.00000 -0.00000 2.07978 R16 2.89872 0.00010 0.00000 0.00004 0.00004 2.89876 R17 2.07773 0.00002 0.00000 0.00002 0.00002 2.07775 R18 2.89540 0.00003 0.00000 0.00003 0.00003 2.89542 R19 2.07753 -0.00000 0.00000 0.00005 0.00005 2.07758 R20 2.07337 0.00001 0.00000 0.00007 0.00007 2.07343 R21 2.07357 -0.00003 0.00000 -0.00008 -0.00008 2.07348 R22 2.07177 0.00001 0.00000 0.00003 0.00003 2.07180 R23 5.45467 -0.00015 0.00000 -0.01655 -0.01654 5.43813 R24 2.68333 0.00022 0.00000 -0.00235 -0.00235 2.68098 R25 2.62183 0.00025 0.00000 -0.00066 -0.00066 2.62117 R26 2.93445 -0.00012 0.00000 -0.00143 -0.00143 2.93302 R27 2.92755 0.00013 0.00000 0.00037 0.00037 2.92792 R28 2.93131 0.00085 0.00000 0.00171 0.00171 2.93302 R29 2.07797 0.00003 0.00000 0.00004 0.00004 2.07801 R30 2.07401 0.00014 0.00000 0.00013 0.00013 2.07414 R31 2.07384 -0.00004 0.00000 -0.00017 -0.00017 2.07367 R32 2.07287 0.00036 0.00000 0.00067 0.00067 2.07354 R33 2.07804 -0.00003 0.00000 -0.00009 -0.00009 2.07794 R34 2.07382 -0.00006 0.00000 0.00006 0.00006 2.07388 R35 2.07417 -0.00004 0.00000 -0.00030 -0.00030 2.07387 R36 2.07279 -0.00011 0.00000 0.00064 0.00064 2.07343 R37 2.07744 -0.00000 0.00000 0.00022 0.00022 2.07766 A1 2.03726 -0.00007 0.00000 -0.00308 -0.00326 2.03400 A2 1.80774 -0.00007 0.00000 -0.00042 -0.00041 1.80733 A3 1.90859 0.00018 0.00000 0.00216 0.00226 1.91086 A4 1.91616 -0.00010 0.00000 -0.00118 -0.00107 1.91509 A5 1.92945 0.00005 0.00000 0.00131 0.00130 1.93075 A6 1.85264 -0.00001 0.00000 0.00147 0.00144 1.85408 A7 2.04754 0.00008 0.00000 0.00237 0.00236 2.04990 A8 1.98834 -0.00006 0.00000 -0.00278 -0.00279 1.98555 A9 1.82065 -0.00001 0.00000 -0.00074 -0.00078 1.81987 A10 2.01095 -0.00015 0.00000 -0.00265 -0.00264 2.00831 A11 1.92927 0.00018 0.00000 0.00331 0.00340 1.93267 A12 1.60062 -0.00001 0.00000 0.00101 0.00095 1.60157 A13 1.99850 -0.00016 0.00000 -0.00072 -0.00071 1.99780 A14 1.98710 0.00037 0.00000 0.00232 0.00231 1.98941 A15 1.81711 -0.00049 0.00000 -0.00536 -0.00536 1.81174 A16 1.93253 -0.00005 0.00000 0.00079 0.00079 1.93332 A17 1.90207 0.00019 0.00000 0.00250 0.00249 1.90456 A18 1.81095 0.00015 0.00000 0.00024 0.00024 1.81119 A19 1.90572 0.00006 0.00000 -0.00105 -0.00106 1.90466 A20 1.97127 -0.00010 0.00000 0.00008 0.00023 1.97150 A21 1.90420 -0.00003 0.00000 0.00023 0.00001 1.90421 A22 1.90840 -0.00012 0.00000 -0.00143 -0.00148 1.90692 A23 1.85612 0.00001 0.00000 0.00007 0.00016 1.85627 A24 1.91456 0.00019 0.00000 0.00208 0.00213 1.91669 A25 1.91277 0.00001 0.00000 -0.00082 -0.00083 1.91194 A26 1.90596 0.00010 0.00000 0.00162 0.00162 1.90758 A27 1.97972 -0.00013 0.00000 -0.00111 -0.00111 1.97861 A28 1.84996 -0.00002 0.00000 0.00034 0.00034 1.85031 A29 1.90735 -0.00001 0.00000 -0.00064 -0.00064 1.90671 A30 1.90357 0.00006 0.00000 0.00072 0.00072 1.90429 A31 1.90635 -0.00001 0.00000 -0.00062 -0.00062 1.90573 A32 1.97646 0.00009 0.00000 0.00059 0.00059 1.97705 A33 1.90501 -0.00004 0.00000 -0.00018 -0.00018 1.90483 A34 1.91117 -0.00008 0.00000 -0.00081 -0.00081 1.91036 A35 1.85065 0.00003 0.00000 0.00024 0.00024 1.85089 A36 1.90995 0.00001 0.00000 0.00076 0.00076 1.91071 A37 1.93989 -0.00002 0.00000 -0.00014 -0.00014 1.93975 A38 1.93941 0.00002 0.00000 0.00023 0.00023 1.93964 A39 1.94565 0.00000 0.00000 -0.00006 -0.00006 1.94559 A40 1.87636 0.00000 0.00000 0.00007 0.00007 1.87644 A41 1.88010 -0.00001 0.00000 -0.00033 -0.00033 1.87977 A42 1.87938 0.00000 0.00000 0.00023 0.00023 1.87961 A43 1.95019 0.00000 0.00000 0.01419 0.01388 1.96407 A44 1.98841 0.00060 0.00000 0.01047 0.01047 1.99887 A45 1.93546 -0.00001 0.00000 0.00009 0.00009 1.93555 A46 1.89542 -0.00012 0.00000 -0.00166 -0.00166 1.89376 A47 1.95254 0.00020 0.00000 0.00047 0.00047 1.95301 A48 1.89327 -0.00008 0.00000 0.00042 0.00042 1.89369 A49 1.89533 -0.00002 0.00000 -0.00008 -0.00008 1.89526 A50 1.89044 0.00002 0.00000 0.00079 0.00079 1.89122 A51 1.97380 0.00013 0.00000 0.00098 0.00098 1.97477 A52 1.92315 0.00008 0.00000 -0.00047 -0.00047 1.92268 A53 1.91318 -0.00023 0.00000 -0.00080 -0.00080 1.91238 A54 1.88371 -0.00007 0.00000 -0.00023 -0.00023 1.88348 A55 1.88844 0.00006 0.00000 0.00073 0.00073 1.88916 A56 1.87881 0.00004 0.00000 -0.00023 -0.00023 1.87858 A57 1.91441 0.00023 0.00000 0.00080 0.00080 1.91521 A58 1.97124 -0.00016 0.00000 -0.00016 -0.00016 1.97108 A59 1.91687 0.00008 0.00000 0.00037 0.00037 1.91724 A60 1.88788 0.00009 0.00000 0.00119 0.00119 1.88908 A61 1.88127 -0.00018 0.00000 -0.00194 -0.00194 1.87933 A62 1.88978 -0.00006 0.00000 -0.00037 -0.00037 1.88941 A63 1.91586 0.00061 0.00000 0.00113 0.00113 1.91699 A64 1.92561 0.00019 0.00000 0.00119 0.00119 1.92680 A65 1.96858 -0.00015 0.00000 0.00025 0.00025 1.96882 A66 1.88126 -0.00028 0.00000 -0.00036 -0.00036 1.88090 A67 1.88660 -0.00024 0.00000 -0.00026 -0.00026 1.88634 A68 1.88339 -0.00017 0.00000 -0.00205 -0.00205 1.88134 A69 1.15019 -0.00000 0.00000 -0.00409 -0.00426 1.14592 A70 3.07557 -0.00031 0.00000 -0.00997 -0.00997 3.06560 A71 3.30403 0.00010 0.00000 0.00991 0.00992 3.31395 D1 -3.06205 0.00038 0.00000 0.01696 0.01689 -3.04515 D2 -0.63750 0.00014 0.00000 0.01187 0.01180 -0.62570 D3 1.08070 0.00010 0.00000 0.01176 0.01161 1.09231 D4 -0.95429 0.00017 0.00000 0.01338 0.01336 -0.94093 D5 1.47025 -0.00007 0.00000 0.00829 0.00827 1.47852 D6 -3.09473 -0.00011 0.00000 0.00818 0.00808 -3.08665 D7 1.01506 0.00020 0.00000 0.01574 0.01574 1.03079 D8 -2.84358 -0.00004 0.00000 0.01064 0.01064 -2.83294 D9 -1.12538 -0.00008 0.00000 0.01053 0.01045 -1.11493 D10 0.88583 -0.00002 0.00000 0.02874 0.02868 0.91451 D11 3.01310 -0.00021 0.00000 0.02622 0.02619 3.03929 D12 -1.13604 -0.00005 0.00000 0.02910 0.02908 -1.10696 D13 -1.16349 0.00018 0.00000 0.03222 0.03218 -1.13131 D14 0.96378 -0.00000 0.00000 0.02970 0.02969 0.99347 D15 3.09783 0.00015 0.00000 0.03259 0.03258 3.13041 D16 3.08153 0.00022 0.00000 0.03036 0.03029 3.11182 D17 -1.07439 0.00004 0.00000 0.02784 0.02780 -1.04658 D18 1.05966 0.00020 0.00000 0.03073 0.03069 1.09035 D19 3.13633 -0.00018 0.00000 0.00086 0.00085 3.13718 D20 -0.89861 -0.00006 0.00000 0.00351 0.00350 -0.89511 D21 1.06125 0.00000 0.00000 0.00173 0.00171 1.06296 D22 0.72089 0.00003 0.00000 0.00603 0.00603 0.72691 D23 2.96913 0.00015 0.00000 0.00868 0.00868 2.97781 D24 -1.35420 0.00021 0.00000 0.00690 0.00689 -1.34731 D25 -1.06317 0.00001 0.00000 0.00424 0.00426 -1.05891 D26 1.18508 0.00014 0.00000 0.00688 0.00691 1.19198 D27 -3.13825 0.00020 0.00000 0.00510 0.00512 -3.13314 D28 -0.48145 -0.00009 0.00000 -0.01911 -0.01912 -0.50057 D29 -2.69744 -0.00029 0.00000 -0.02352 -0.02355 -2.72099 D30 1.52975 -0.00016 0.00000 -0.02183 -0.02186 1.50789 D31 1.66553 -0.00041 0.00000 0.01866 0.01863 1.68415 D32 -0.51208 0.00001 0.00000 0.01994 0.01996 -0.49212 D33 -2.56582 -0.00016 0.00000 0.01692 0.01694 -2.54888 D34 -1.01529 -0.00000 0.00000 -0.00034 -0.00041 -1.01570 D35 1.00411 0.00004 0.00000 0.00052 0.00045 1.00456 D36 3.13108 0.00010 0.00000 0.00187 0.00180 3.13288 D37 1.11047 -0.00008 0.00000 -0.00265 -0.00266 1.10780 D38 3.12987 -0.00004 0.00000 -0.00179 -0.00180 3.12807 D39 -1.02635 0.00002 0.00000 -0.00044 -0.00045 -1.02681 D40 3.13966 -0.00003 0.00000 -0.00220 -0.00212 3.13754 D41 -1.12413 0.00001 0.00000 -0.00134 -0.00126 -1.12538 D42 1.00284 0.00007 0.00000 0.00001 0.00009 1.00293 D43 0.50055 -0.00001 0.00000 -0.03714 -0.03728 0.46327 D44 -1.55286 -0.00007 0.00000 -0.03606 -0.03613 -1.58898 D45 2.66838 -0.00002 0.00000 -0.03550 -0.03557 2.63281 D46 0.98800 0.00003 0.00000 0.01695 0.01695 1.00495 D47 3.12279 -0.00003 0.00000 0.01586 0.01586 3.13866 D48 -1.02814 0.00002 0.00000 0.01711 0.01711 -1.01103 D49 -1.15182 0.00012 0.00000 0.01925 0.01925 -1.13257 D50 0.98297 0.00006 0.00000 0.01817 0.01817 1.00114 D51 3.11523 0.00011 0.00000 0.01941 0.01941 3.13464 D52 3.11629 0.00011 0.00000 0.01880 0.01880 3.13509 D53 -1.03209 0.00006 0.00000 0.01771 0.01771 -1.01438 D54 1.10016 0.00010 0.00000 0.01896 0.01896 1.11912 D55 -1.04182 -0.00001 0.00000 -0.00198 -0.00198 -1.04380 D56 1.04704 -0.00000 0.00000 -0.00183 -0.00183 1.04521 D57 -3.13960 0.00002 0.00000 -0.00142 -0.00142 -3.14102 D58 1.09029 -0.00002 0.00000 -0.00296 -0.00296 1.08733 D59 -3.10404 -0.00002 0.00000 -0.00281 -0.00281 -3.10684 D60 -1.00749 0.00000 0.00000 -0.00240 -0.00240 -1.00990 D61 3.11187 -0.00003 0.00000 -0.00270 -0.00270 3.10917 D62 -1.08246 -0.00003 0.00000 -0.00255 -0.00255 -1.08500 D63 1.01409 -0.00001 0.00000 -0.00214 -0.00214 1.01194 D64 -0.00810 0.00004 0.00000 0.03680 0.03696 0.02886 D65 1.28153 -0.00020 0.00000 -0.08501 -0.08501 1.19652 D66 -2.92292 -0.00038 0.00000 -0.08548 -0.08548 -3.00840 D67 -0.83733 -0.00031 0.00000 -0.08530 -0.08530 -0.92263 D68 3.07143 -0.00012 0.00000 0.00644 0.00644 3.07787 D69 -1.10193 -0.00007 0.00000 0.00647 0.00647 -1.09545 D70 0.96266 -0.00011 0.00000 0.00542 0.00542 0.96808 D71 0.99140 0.00008 0.00000 0.00816 0.00816 0.99956 D72 3.10123 0.00013 0.00000 0.00819 0.00819 3.10942 D73 -1.11737 0.00009 0.00000 0.00714 0.00714 -1.11023 D74 -1.05961 0.00011 0.00000 0.00703 0.00703 -1.05257 D75 1.05022 0.00016 0.00000 0.00707 0.00707 1.05729 D76 3.11481 0.00012 0.00000 0.00602 0.00602 3.12083 D77 1.03937 -0.00002 0.00000 -0.00665 -0.00665 1.03273 D78 -3.13658 0.00014 0.00000 -0.00467 -0.00467 -3.14125 D79 -1.02519 0.00002 0.00000 -0.00498 -0.00498 -1.03017 D80 -3.13878 -0.00014 0.00000 -0.00727 -0.00727 3.13714 D81 -1.03155 0.00002 0.00000 -0.00529 -0.00529 -1.03684 D82 1.07985 -0.00011 0.00000 -0.00561 -0.00561 1.07424 D83 -1.08465 -0.00020 0.00000 -0.00670 -0.00670 -1.09135 D84 1.02259 -0.00004 0.00000 -0.00472 -0.00472 1.01786 D85 3.13398 -0.00017 0.00000 -0.00504 -0.00504 3.12894 D86 -1.04717 0.00018 0.00000 0.03412 0.03412 -1.01305 D87 1.02357 0.00033 0.00000 0.03511 0.03511 1.05868 D88 3.13118 0.00015 0.00000 0.03350 0.03350 -3.11851 D89 3.09416 0.00007 0.00000 0.03376 0.03376 3.12792 D90 -1.11829 0.00023 0.00000 0.03474 0.03474 -1.08354 D91 0.98933 0.00005 0.00000 0.03313 0.03313 1.02246 D92 1.04135 0.00017 0.00000 0.03287 0.03287 1.07422 D93 3.11209 0.00032 0.00000 0.03386 0.03386 -3.13724 D94 -1.06349 0.00014 0.00000 0.03224 0.03224 -1.03124 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.223655 0.001800 NO RMS Displacement 0.055336 0.001200 NO Predicted change in Energy=-1.136781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013801 -0.303585 0.218290 2 6 0 0.112032 -0.091952 1.712203 3 6 0 1.420655 0.151464 2.263949 4 1 0 1.434684 0.301929 3.346981 5 1 0 2.174735 -0.585327 1.964064 6 1 0 -0.683765 0.529165 2.120695 7 6 0 -1.397055 -0.430107 -0.363552 8 1 0 -2.001324 0.428556 -0.034124 9 6 0 -1.408405 -0.498593 -1.895732 10 1 0 -0.928794 0.401807 -2.308045 11 1 0 -0.792861 -1.348922 -2.226346 12 6 0 -2.816527 -0.637700 -2.488077 13 1 0 -3.434632 0.207690 -2.153181 14 6 0 -2.825819 -0.701811 -4.018900 15 1 0 -2.386910 0.204041 -4.455557 16 1 0 -2.244688 -1.558562 -4.382492 17 1 0 -3.845170 -0.800380 -4.410297 18 1 0 -3.291356 -1.541627 -2.080458 19 1 0 -1.877892 -1.323754 0.052135 20 1 0 0.511426 0.586392 -0.202094 21 1 0 0.630003 -1.164981 -0.070822 22 1 0 1.797575 1.220907 1.690118 23 8 0 2.288513 2.259769 0.857955 24 6 0 2.145690 3.535154 1.384212 25 6 0 3.074356 3.734797 2.611689 26 1 0 3.037981 4.755255 3.019789 27 1 0 2.795172 3.040060 3.414244 28 1 0 4.111309 3.515205 2.327673 29 6 0 2.542130 4.563649 0.295346 30 1 0 1.899837 4.437064 -0.585245 31 1 0 2.455418 5.605000 0.637673 32 1 0 3.578789 4.390855 -0.020686 33 6 0 0.683378 3.821887 1.818258 34 1 0 0.009659 3.700045 0.960562 35 1 0 0.368868 3.112996 2.594422 36 1 0 0.548466 4.837765 2.216487 37 35 0 -0.832675 -2.037219 2.636677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512023 0.000000 3 C 2.524089 1.440892 0.000000 4 H 3.489163 2.139404 1.093524 0.000000 5 H 2.792265 2.135790 1.096096 1.802042 0.000000 6 H 2.190711 1.089011 2.142841 2.458300 3.072076 7 C 1.531359 2.588522 3.896341 4.724687 4.266096 8 H 2.158813 2.790495 4.131327 4.822246 4.739218 9 C 2.555344 3.936277 5.072385 6.017476 5.267299 10 H 2.787190 4.182046 5.146426 6.129870 5.371893 11 H 2.778431 4.232135 5.226237 6.224888 5.191266 12 C 3.930243 5.149432 6.415469 7.280357 6.688573 13 H 4.216275 5.254504 6.564146 7.346489 7.003256 14 C 5.116230 6.469037 7.631173 8.568289 7.798396 15 H 5.278821 6.661350 7.723476 8.688714 7.914749 16 H 5.276640 6.697042 7.780366 8.760362 7.794694 17 H 6.046675 7.324365 8.554559 9.448137 8.770290 18 H 4.212013 5.298007 6.628987 7.429081 6.866646 19 H 2.155656 2.869313 4.236603 4.946920 4.541425 20 H 1.102911 2.069831 2.664062 3.678213 2.971828 21 H 1.097858 2.144496 2.794515 3.805353 2.619725 22 H 2.769875 2.136620 1.270850 1.929094 1.865416 23 O 3.486297 3.316233 2.678609 3.279848 3.054667 24 C 4.543153 4.171240 3.570570 3.848601 4.161181 25 C 5.603917 4.922240 3.961808 3.874759 4.460067 26 H 6.525789 5.810884 4.937806 4.744441 5.511947 27 H 5.397232 4.461579 3.399480 3.058236 3.953655 28 H 5.985167 5.420757 4.307950 4.304468 4.549383 29 C 5.485285 5.439438 4.959887 5.357347 5.425085 30 H 5.164935 5.383911 5.168548 5.725216 5.639056 31 H 6.406930 6.253106 5.784165 6.041920 6.337053 32 H 5.899494 5.925949 5.277266 5.714690 5.538320 33 C 4.475238 3.956744 3.770176 3.910442 4.654991 34 H 4.071860 3.867129 4.035115 4.390089 4.904995 35 H 4.176734 3.334062 3.160086 3.099097 4.163664 36 H 5.541854 4.974625 4.767010 4.757857 5.667309 37 Br 3.093639 2.351847 3.163345 3.334226 3.406599 6 7 8 9 10 6 H 0.000000 7 C 2.756894 0.000000 8 H 2.527712 1.100439 0.000000 9 C 4.208690 1.533752 2.162578 0.000000 10 H 4.437341 2.166195 2.514310 1.100341 0.000000 11 H 4.736652 2.163163 3.070122 1.100572 1.757897 12 C 5.210665 2.563514 2.797025 1.533959 2.162527 13 H 5.092802 2.785908 2.567793 2.161184 2.518113 14 C 6.618030 3.934052 4.223264 2.560899 2.782751 15 H 6.800993 4.257519 4.443890 2.829112 2.603272 16 H 7.006177 4.259551 4.787084 2.829643 3.142922 17 H 7.376722 4.744103 4.905195 3.514532 3.790774 18 H 5.360727 2.787763 3.119821 2.160451 3.067643 19 H 3.022944 1.096633 1.758768 2.166908 3.073889 20 H 2.612873 2.168326 2.523300 2.780531 2.557994 21 H 3.065757 2.175935 3.076458 2.815932 3.144811 22 H 2.611696 4.141143 4.246466 5.108161 4.908087 23 O 3.663869 4.723443 4.748879 5.372016 4.881254 24 C 4.193351 5.597232 5.372183 6.297677 5.736120 25 C 4.963932 6.796469 6.610150 7.637642 7.165040 26 H 5.702596 7.616069 7.310356 8.457873 7.941890 27 H 4.481168 6.624844 6.458914 7.641202 7.319350 28 H 5.652611 7.290421 7.243602 8.025893 7.522350 29 C 5.478628 6.394445 6.152278 6.784825 6.012145 30 H 5.410063 5.882856 5.620581 6.084616 5.220392 31 H 6.149628 7.229558 6.863632 7.655137 6.870470 32 H 6.137389 6.936732 6.843805 7.231501 6.439163 33 C 3.578068 5.212288 4.706765 6.069253 5.596644 34 H 3.446916 4.559635 3.966875 5.272370 4.737389 35 H 2.829954 4.941828 4.442216 6.030237 5.750535 36 H 4.482366 6.179978 5.568465 7.015440 6.506259 37 Br 2.621972 3.450029 3.818241 4.820950 5.514377 11 12 13 14 15 11 H 0.000000 12 C 2.160917 0.000000 13 H 3.067140 1.099498 0.000000 14 C 2.786561 1.532192 2.163042 0.000000 15 H 3.149931 2.182676 2.529559 1.097214 0.000000 16 H 2.607818 2.182611 3.083090 1.097240 1.769841 17 H 3.793037 2.186207 2.505857 1.096350 1.771280 18 H 2.510159 1.099409 1.756681 2.163232 3.083258 19 H 2.523767 2.793632 3.103575 4.225956 4.786705 20 H 3.089369 4.218933 4.418318 5.231126 5.161249 21 H 2.589336 4.242607 4.768827 5.267310 5.495624 22 H 5.352857 6.496282 6.570659 7.593781 7.504216 23 O 5.659543 6.756677 6.784715 7.662314 7.370143 24 C 6.747252 7.551883 7.397646 8.477110 8.108248 25 C 8.012873 8.934699 8.804056 9.922714 9.604042 26 H 8.913936 9.679660 9.451703 10.663342 10.296786 27 H 7.997087 8.936133 8.822075 10.042349 9.840261 28 H 8.273433 9.403881 9.378643 10.304657 9.960064 29 C 7.241518 7.969736 7.790466 8.669064 8.116200 30 H 6.589496 7.184573 6.985885 7.780093 7.160587 31 H 8.192127 8.748430 8.462418 9.452566 8.863380 32 H 7.544621 8.501439 8.440053 9.107139 8.531534 33 C 6.728698 7.119114 6.767035 8.176229 7.866145 34 H 6.024324 6.220649 5.809913 7.225740 6.877495 35 H 6.670692 7.074338 6.741451 8.276159 8.109164 36 H 7.733887 7.964724 7.509772 8.997375 8.637361 37 Br 4.911652 5.670752 5.895128 7.074789 7.598597 16 17 18 19 20 16 H 0.000000 17 H 1.771202 0.000000 18 H 2.528866 2.506852 0.000000 19 H 4.455961 4.904834 2.567742 0.000000 20 H 5.447267 6.213858 4.745300 3.069549 0.000000 21 H 5.197042 6.244289 4.422392 2.515922 1.760284 22 H 7.806532 8.552265 6.909853 4.761024 2.374291 23 O 7.911501 8.645291 7.363411 5.554269 2.661190 24 C 8.858681 9.394870 8.206041 6.447684 3.725907 25 C 10.258189 10.851541 9.506796 7.527616 4.939477 26 H 11.070892 11.552014 10.282205 8.362244 5.843238 27 H 10.360338 10.957489 9.393052 7.223861 4.930911 28 H 10.543629 11.284062 9.990126 8.028955 5.285530 29 C 9.070682 9.576716 8.772024 7.365953 4.493304 30 H 8.218498 8.664118 8.057847 6.918418 4.111224 31 H 9.930241 10.305741 9.564932 8.193172 5.447086 32 H 9.398607 10.066418 9.307841 7.901736 4.890355 33 C 8.716198 8.981536 7.730833 6.013062 3.818353 34 H 7.828362 7.997478 6.900698 5.443036 3.361305 35 H 8.793831 9.063041 7.544353 5.585329 3.771545 36 H 9.605271 9.747152 8.596779 6.966775 4.891327 37 Br 7.175766 7.763036 5.342479 2.877737 4.092500 21 22 23 24 25 21 H 0.000000 22 H 3.186942 0.000000 23 O 3.916912 1.418714 0.000000 24 C 5.148369 2.360191 1.387066 0.000000 25 C 6.097422 2.966328 2.422568 1.552088 0.000000 26 H 7.099256 3.974701 3.385658 2.227093 1.099638 27 H 5.875033 2.697615 2.720325 2.188144 1.097587 28 H 6.306855 3.320187 2.656836 2.180407 1.097341 29 C 6.050415 3.697793 2.385103 1.549386 2.517083 30 H 5.767150 3.940990 2.640929 2.180056 3.477507 31 H 7.047464 4.556388 3.356628 2.222052 2.788813 32 H 6.290086 4.018476 2.641657 2.181683 2.759396 33 C 5.332948 2.832482 2.436976 1.552085 2.520693 34 H 5.011692 3.142455 2.697794 2.183872 3.481349 35 H 5.047059 2.537513 2.725500 2.190872 2.776076 36 H 6.424282 3.862512 3.394029 2.222746 2.784392 37 Br 3.198558 4.292968 5.600872 6.441324 6.970055 26 27 28 29 30 26 H 0.000000 27 H 1.776638 0.000000 28 H 1.780107 1.771614 0.000000 29 C 2.775819 3.480356 2.773429 0.000000 30 H 3.793796 4.330029 3.771673 1.097271 0.000000 31 H 2.595366 3.795220 3.156789 1.099599 1.779965 32 H 3.109622 3.773254 2.562251 1.097450 1.771932 33 C 2.803392 2.760090 3.479119 2.514843 2.763158 34 H 3.811118 3.770307 4.327434 2.757124 2.550586 35 H 3.162612 2.562104 3.773432 3.480404 3.769257 36 H 2.617210 3.116737 3.802022 2.782196 3.136314 37 Br 7.827288 6.288453 7.440958 7.774483 7.730700 31 32 33 34 35 31 H 0.000000 32 H 1.780322 0.000000 33 C 2.777301 3.476903 0.000000 34 H 3.116865 3.765469 1.097445 0.000000 35 H 3.793763 4.333049 1.097211 1.772895 0.000000 36 H 2.591866 3.793090 1.099452 1.778220 1.774801 37 Br 8.556347 8.236670 6.107155 6.036148 5.288686 36 37 36 H 0.000000 37 Br 7.024921 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.741520 0.151869 -0.591129 2 6 0 -0.016175 -1.038493 -0.005357 3 6 0 1.147058 -1.518715 -0.707100 4 1 0 1.635849 -2.377630 -0.238972 5 1 0 0.979527 -1.701113 -1.774851 6 1 0 0.080827 -1.003315 1.078755 7 6 0 -1.894287 0.726235 0.237300 8 1 0 -1.538171 0.929525 1.258486 9 6 0 -2.477697 2.012587 -0.360468 10 1 0 -1.684888 2.770623 -0.447558 11 1 0 -2.821392 1.813387 -1.386846 12 6 0 -3.641380 2.589453 0.455680 13 1 0 -3.301295 2.782749 1.483238 14 6 0 -4.219946 3.876621 -0.141039 15 1 0 -3.456510 4.662279 -0.202570 16 1 0 -4.600606 3.705943 -1.155881 17 1 0 -5.047944 4.263070 0.464815 18 1 0 -4.435396 1.833236 0.535520 19 1 0 -2.681870 -0.031217 0.329943 20 1 0 0.052090 0.909911 -0.700527 21 1 0 -1.078408 -0.088658 -1.607961 22 1 0 1.941959 -0.527292 -0.690580 23 8 0 2.695777 0.660304 -0.875304 24 6 0 3.698674 0.857437 0.062400 25 6 0 4.831220 -0.189787 -0.109754 26 1 0 5.676797 -0.028425 0.574472 27 1 0 4.441866 -1.200624 0.067187 28 1 0 5.210624 -0.155092 -1.138835 29 6 0 4.298948 2.270058 -0.149186 30 1 0 3.512943 3.027324 -0.036281 31 1 0 5.106001 2.503356 0.560290 32 1 0 4.700499 2.355707 -1.166937 33 6 0 3.158839 0.768193 1.514840 34 1 0 2.364893 1.511150 1.663332 35 1 0 2.728719 -0.223565 1.702688 36 1 0 3.937533 0.945301 2.270527 37 35 0 -1.661493 -2.714051 0.123539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4199379 0.2509087 0.1660092 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1104.2090150908 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999987 0.003912 -0.000364 0.003183 Ang= 0.58 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 22032300. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1023. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1855 1023. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-13 for 2038 1992. Error on total polarization charges = 0.01100 SCF Done: E(RB3LYP) = -3080.64486410 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0068 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 0.000046560 -0.000175423 0.000086661 2 6 -0.000088903 -0.000055926 0.000141381 3 6 -0.000030669 -0.000008953 -0.000084134 4 1 -0.000009468 -0.000025613 -0.000015684 5 1 0.000018411 0.000022036 0.000003520 6 1 -0.000002563 0.000010301 -0.000026396 7 6 0.000004396 -0.000099558 0.000089382 8 1 0.000019215 0.000092063 -0.000131981 9 6 0.000108242 -0.000054699 0.000018690 10 1 -0.000007478 0.000022782 0.000016622 11 1 0.000014218 0.000030279 -0.000017860 12 6 -0.000061548 -0.000001910 -0.000000570 13 1 0.000002565 0.000022206 -0.000053321 14 6 -0.000007143 -0.000022863 -0.000017095 15 1 0.000000333 0.000006735 0.000002140 16 1 0.000004023 0.000008311 -0.000003471 17 1 0.000000498 -0.000002301 -0.000006459 18 1 -0.000018746 0.000027869 -0.000008271 19 1 0.000058569 0.000103129 0.000145788 20 1 -0.000088538 -0.000128961 0.000140699 21 1 0.000026861 0.000026179 -0.000168045 22 1 -0.000013642 0.000003011 0.000115391 23 8 0.000289285 0.000271894 -0.000379865 24 6 0.000085501 -0.000120623 0.000166522 25 6 -0.000058190 0.000071458 0.000011867 26 1 -0.000013478 -0.000010876 0.000044155 27 1 0.000059111 -0.000045089 0.000038754 28 1 -0.000111497 -0.000005609 0.000068231 29 6 -0.000049131 0.000039386 0.000172283 30 1 -0.000031548 0.000035353 -0.000151693 31 1 0.000041552 -0.000020461 0.000044947 32 1 -0.000025780 0.000019511 -0.000018596 33 6 -0.000116732 -0.000096357 -0.000207049 34 1 -0.000021799 -0.000071109 0.000066604 35 1 0.000022031 0.000076741 0.000022264 36 1 -0.000038184 0.000032765 -0.000054502 37 35 -0.000006334 0.000024323 -0.000050910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379865 RMS 0.000085856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000911310 RMS 0.000119157 Search for a saddle point. Step number 11 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03698 0.00025 0.00040 0.00192 0.00273 Eigenvalues --- 0.00343 0.00353 0.00393 0.00414 0.00493 Eigenvalues --- 0.00757 0.01106 0.01433 0.01767 0.02398 Eigenvalues --- 0.02837 0.03361 0.03457 0.03769 0.03987 Eigenvalues --- 0.04192 0.04258 0.04345 0.04369 0.04399 Eigenvalues --- 0.04533 0.04547 0.04592 0.04641 0.04664 Eigenvalues --- 0.04701 0.04729 0.04878 0.04906 0.04940 Eigenvalues --- 0.05288 0.05531 0.05795 0.06143 0.06292 Eigenvalues --- 0.06810 0.07104 0.07247 0.07549 0.08036 Eigenvalues --- 0.08553 0.09092 0.09776 0.10294 0.10929 Eigenvalues --- 0.11480 0.11644 0.11919 0.11959 0.12085 Eigenvalues --- 0.12420 0.12860 0.13141 0.13373 0.13803 Eigenvalues --- 0.13958 0.14269 0.14310 0.14716 0.15158 Eigenvalues --- 0.17044 0.17551 0.18010 0.19227 0.19428 Eigenvalues --- 0.22422 0.24185 0.24385 0.24982 0.25877 Eigenvalues --- 0.27504 0.31643 0.32564 0.32739 0.32826 Eigenvalues --- 0.32984 0.33038 0.33107 0.33276 0.33335 Eigenvalues --- 0.33384 0.33746 0.33900 0.33983 0.34033 Eigenvalues --- 0.34138 0.34227 0.34252 0.34357 0.34681 Eigenvalues --- 0.34808 0.34819 0.35189 0.35238 0.35408 Eigenvalues --- 0.35499 0.36411 0.39018 0.39572 0.40154 Eigenvectors required to have negative eigenvalues: R24 R7 R10 A70 A44 1 0.70546 -0.44806 -0.39566 -0.12324 0.12130 R5 D20 D22 A18 A43 1 0.11700 -0.11049 0.08895 0.07781 -0.07270 RFO step: Lambda0=6.279639808D-09 Lambda=-2.87841798D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15868287 RMS(Int)= 0.00826399 Iteration 2 RMS(Cart)= 0.01526688 RMS(Int)= 0.00054575 Iteration 3 RMS(Cart)= 0.00012880 RMS(Int)= 0.00054271 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00054271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85731 -0.00002 0.00000 0.00190 0.00176 2.85907 R2 2.89385 -0.00004 0.00000 -0.00003 -0.00051 2.89334 R3 2.08420 -0.00020 0.00000 -0.00103 -0.00103 2.08317 R4 2.07465 0.00004 0.00000 -0.00005 -0.00005 2.07460 R5 2.72289 0.00002 0.00000 0.00124 0.00124 2.72413 R6 2.05793 0.00000 0.00000 0.00023 0.00023 2.05816 R7 4.44435 -0.00001 0.00000 -0.02619 -0.02603 4.41832 R8 2.06646 -0.00002 0.00000 0.00016 0.00016 2.06662 R9 2.07132 -0.00000 0.00000 0.00048 0.00048 2.07180 R10 2.40156 0.00021 0.00000 -0.00244 -0.00244 2.39912 R11 2.07953 0.00003 0.00000 0.00021 0.00021 2.07974 R12 2.89837 0.00002 0.00000 -0.00087 -0.00087 2.89750 R13 2.07234 -0.00008 0.00000 0.00080 0.00059 2.07293 R14 2.07934 0.00001 0.00000 0.00005 0.00005 2.07939 R15 2.07978 -0.00002 0.00000 -0.00024 -0.00024 2.07954 R16 2.89876 0.00014 0.00000 0.00094 0.00094 2.89970 R17 2.07775 0.00001 0.00000 -0.00015 -0.00015 2.07760 R18 2.89542 0.00001 0.00000 -0.00031 -0.00031 2.89511 R19 2.07758 -0.00002 0.00000 0.00008 0.00008 2.07766 R20 2.07343 0.00000 0.00000 0.00015 0.00015 2.07358 R21 2.07348 -0.00001 0.00000 -0.00006 -0.00006 2.07342 R22 2.07180 0.00001 0.00000 0.00005 0.00005 2.07185 R23 5.43813 -0.00009 0.00000 -0.03111 -0.03083 5.40730 R24 2.68098 0.00028 0.00000 0.00620 0.00620 2.68718 R25 2.62117 -0.00005 0.00000 -0.00039 -0.00039 2.62078 R26 2.93302 0.00006 0.00000 -0.00227 -0.00227 2.93075 R27 2.92792 0.00001 0.00000 -0.00014 -0.00014 2.92778 R28 2.93302 0.00006 0.00000 0.00149 0.00149 2.93451 R29 2.07801 0.00000 0.00000 -0.00014 -0.00014 2.07787 R30 2.07414 0.00004 0.00000 0.00049 0.00049 2.07463 R31 2.07367 -0.00011 0.00000 -0.00110 -0.00110 2.07258 R32 2.07354 0.00014 0.00000 0.00007 0.00007 2.07361 R33 2.07794 -0.00002 0.00000 -0.00019 -0.00019 2.07776 R34 2.07388 -0.00001 0.00000 -0.00051 -0.00051 2.07337 R35 2.07387 -0.00003 0.00000 -0.00093 -0.00093 2.07294 R36 2.07343 -0.00004 0.00000 0.00080 0.00080 2.07423 R37 2.07766 0.00001 0.00000 0.00070 0.00070 2.07836 A1 2.03400 -0.00006 0.00000 -0.01538 -0.01754 2.01646 A2 1.80733 -0.00004 0.00000 0.01080 0.01131 1.81864 A3 1.91086 0.00012 0.00000 0.00348 0.00428 1.91514 A4 1.91509 -0.00003 0.00000 -0.00026 0.00096 1.91606 A5 1.93075 0.00003 0.00000 0.00053 0.00059 1.93133 A6 1.85408 -0.00002 0.00000 0.00291 0.00257 1.85665 A7 2.04990 0.00013 0.00000 0.00593 0.00635 2.05624 A8 1.98555 -0.00001 0.00000 -0.00485 -0.00497 1.98058 A9 1.81987 -0.00002 0.00000 -0.00959 -0.01072 1.80915 A10 2.00831 -0.00014 0.00000 -0.00358 -0.00371 2.00460 A11 1.93267 0.00001 0.00000 0.00745 0.00862 1.94129 A12 1.60157 0.00001 0.00000 0.00447 0.00405 1.60562 A13 1.99780 -0.00029 0.00000 -0.00426 -0.00423 1.99356 A14 1.98941 0.00020 0.00000 0.00091 0.00095 1.99036 A15 1.81174 0.00022 0.00000 0.01229 0.01230 1.82405 A16 1.93332 0.00003 0.00000 -0.00163 -0.00169 1.93163 A17 1.90456 -0.00009 0.00000 -0.00526 -0.00527 1.89929 A18 1.81119 -0.00005 0.00000 -0.00120 -0.00125 1.80994 A19 1.90466 -0.00001 0.00000 -0.00199 -0.00174 1.90292 A20 1.97150 0.00007 0.00000 0.00256 0.00377 1.97528 A21 1.90421 -0.00003 0.00000 -0.00178 -0.00431 1.89990 A22 1.90692 -0.00010 0.00000 -0.00147 -0.00203 1.90489 A23 1.85627 0.00004 0.00000 0.00078 0.00139 1.85766 A24 1.91669 0.00003 0.00000 0.00178 0.00276 1.91945 A25 1.91194 0.00001 0.00000 -0.00145 -0.00145 1.91049 A26 1.90758 0.00002 0.00000 0.00147 0.00148 1.90906 A27 1.97861 -0.00005 0.00000 -0.00187 -0.00187 1.97674 A28 1.85031 -0.00001 0.00000 -0.00034 -0.00034 1.84996 A29 1.90671 -0.00002 0.00000 0.00017 0.00017 1.90687 A30 1.90429 0.00005 0.00000 0.00212 0.00212 1.90641 A31 1.90573 -0.00001 0.00000 -0.00011 -0.00011 1.90562 A32 1.97705 0.00006 0.00000 0.00039 0.00039 1.97744 A33 1.90483 0.00000 0.00000 0.00105 0.00104 1.90587 A34 1.91036 -0.00005 0.00000 -0.00150 -0.00150 1.90886 A35 1.85089 0.00001 0.00000 -0.00064 -0.00064 1.85025 A36 1.91071 -0.00002 0.00000 0.00075 0.00075 1.91146 A37 1.93975 -0.00001 0.00000 -0.00030 -0.00030 1.93945 A38 1.93964 0.00001 0.00000 -0.00004 -0.00004 1.93959 A39 1.94559 -0.00000 0.00000 0.00023 0.00023 1.94582 A40 1.87644 0.00001 0.00000 -0.00004 -0.00004 1.87639 A41 1.87977 0.00000 0.00000 -0.00031 -0.00031 1.87946 A42 1.87961 0.00000 0.00000 0.00047 0.00047 1.88008 A43 1.96407 0.00004 0.00000 0.03550 0.03107 1.99515 A44 1.99887 -0.00091 0.00000 -0.01606 -0.01606 1.98281 A45 1.93555 0.00006 0.00000 -0.00406 -0.00407 1.93148 A46 1.89376 0.00008 0.00000 0.00360 0.00360 1.89737 A47 1.95301 -0.00015 0.00000 0.00068 0.00067 1.95369 A48 1.89369 -0.00003 0.00000 0.00472 0.00472 1.89841 A49 1.89526 0.00006 0.00000 -0.00140 -0.00139 1.89386 A50 1.89122 -0.00003 0.00000 -0.00338 -0.00338 1.88784 A51 1.97477 0.00004 0.00000 0.00452 0.00452 1.97930 A52 1.92268 0.00005 0.00000 -0.00295 -0.00296 1.91972 A53 1.91238 0.00001 0.00000 -0.00190 -0.00191 1.91046 A54 1.88348 -0.00003 0.00000 0.00064 0.00064 1.88412 A55 1.88916 -0.00001 0.00000 0.00417 0.00417 1.89333 A56 1.87858 -0.00007 0.00000 -0.00481 -0.00483 1.87375 A57 1.91521 0.00013 0.00000 0.00765 0.00765 1.92286 A58 1.97108 -0.00007 0.00000 -0.00190 -0.00190 1.96918 A59 1.91724 0.00002 0.00000 -0.00097 -0.00097 1.91627 A60 1.88908 -0.00001 0.00000 -0.00302 -0.00302 1.88606 A61 1.87933 -0.00007 0.00000 -0.00279 -0.00279 1.87654 A62 1.88941 -0.00001 0.00000 0.00084 0.00084 1.89025 A63 1.91699 0.00004 0.00000 0.00089 0.00089 1.91787 A64 1.92680 0.00000 0.00000 0.00301 0.00300 1.92981 A65 1.96882 0.00001 0.00000 -0.00041 -0.00041 1.96841 A66 1.88090 -0.00002 0.00000 0.00076 0.00076 1.88166 A67 1.88634 -0.00002 0.00000 -0.00125 -0.00125 1.88509 A68 1.88134 -0.00001 0.00000 -0.00308 -0.00308 1.87826 A69 1.14592 -0.00003 0.00000 -0.01637 -0.01884 1.12709 A70 3.06560 0.00063 0.00000 0.03399 0.03401 3.09960 A71 3.31395 -0.00035 0.00000 0.01436 0.01437 3.32831 D1 -3.04515 0.00018 0.00000 0.07290 0.07216 -2.97299 D2 -0.62570 0.00010 0.00000 0.06807 0.06747 -0.55823 D3 1.09231 0.00010 0.00000 0.06696 0.06537 1.15768 D4 -0.94093 0.00008 0.00000 0.07153 0.07134 -0.86959 D5 1.47852 -0.00000 0.00000 0.06670 0.06665 1.54517 D6 -3.08665 -0.00000 0.00000 0.06560 0.06455 -3.02211 D7 1.03079 0.00009 0.00000 0.08154 0.08166 1.11246 D8 -2.83294 0.00000 0.00000 0.07670 0.07697 -2.75597 D9 -1.11493 0.00000 0.00000 0.07560 0.07487 -1.04006 D10 0.91451 -0.00002 0.00000 0.08049 0.08034 0.99486 D11 3.03929 -0.00011 0.00000 0.07892 0.07904 3.11833 D12 -1.10696 -0.00005 0.00000 0.08165 0.08202 -1.02494 D13 -1.13131 0.00010 0.00000 0.07682 0.07655 -1.05476 D14 0.99347 0.00000 0.00000 0.07524 0.07524 1.06871 D15 3.13041 0.00006 0.00000 0.07798 0.07822 -3.07456 D16 3.11182 0.00013 0.00000 0.07310 0.07248 -3.09888 D17 -1.04658 0.00003 0.00000 0.07152 0.07117 -0.97542 D18 1.09035 0.00010 0.00000 0.07426 0.07415 1.16451 D19 3.13718 -0.00003 0.00000 0.01368 0.01380 -3.13220 D20 -0.89511 -0.00007 0.00000 0.00819 0.00830 -0.88681 D21 1.06296 0.00008 0.00000 0.01432 0.01446 1.07741 D22 0.72691 -0.00000 0.00000 0.01902 0.01899 0.74591 D23 2.97781 -0.00004 0.00000 0.01352 0.01349 2.99130 D24 -1.34731 0.00012 0.00000 0.01965 0.01964 -1.32767 D25 -1.05891 0.00004 0.00000 0.01119 0.01109 -1.04782 D26 1.19198 0.00001 0.00000 0.00570 0.00559 1.19757 D27 -3.13314 0.00016 0.00000 0.01183 0.01174 -3.12140 D28 -0.50057 -0.00007 0.00000 -0.07905 -0.07878 -0.57935 D29 -2.72099 -0.00023 0.00000 -0.08445 -0.08460 -2.80559 D30 1.50789 -0.00009 0.00000 -0.08426 -0.08441 1.42348 D31 1.68415 -0.00056 0.00000 -0.04217 -0.04213 1.64202 D32 -0.49212 -0.00026 0.00000 -0.04957 -0.04950 -0.54162 D33 -2.54888 -0.00016 0.00000 -0.03558 -0.03568 -2.58456 D34 -1.01570 0.00003 0.00000 0.03722 0.03642 -0.97928 D35 1.00456 0.00004 0.00000 0.03683 0.03602 1.04059 D36 3.13288 0.00008 0.00000 0.03936 0.03855 -3.11176 D37 1.10780 -0.00001 0.00000 0.03535 0.03528 1.14308 D38 3.12807 -0.00001 0.00000 0.03496 0.03488 -3.12023 D39 -1.02681 0.00004 0.00000 0.03749 0.03741 -0.98939 D40 3.13754 -0.00000 0.00000 0.03646 0.03735 -3.10830 D41 -1.12538 0.00000 0.00000 0.03607 0.03695 -1.08843 D42 1.00293 0.00005 0.00000 0.03860 0.03948 1.04241 D43 0.46327 -0.00000 0.00000 -0.13135 -0.13193 0.33134 D44 -1.58898 0.00000 0.00000 -0.12852 -0.12843 -1.71742 D45 2.63281 0.00008 0.00000 -0.12815 -0.12826 2.50454 D46 1.00495 0.00000 0.00000 0.07715 0.07715 1.08210 D47 3.13866 -0.00002 0.00000 0.07541 0.07541 -3.06912 D48 -1.01103 -0.00001 0.00000 0.07740 0.07740 -0.93363 D49 -1.13257 0.00004 0.00000 0.08018 0.08018 -1.05239 D50 1.00114 0.00001 0.00000 0.07844 0.07844 1.07957 D51 3.13464 0.00003 0.00000 0.08043 0.08043 -3.06812 D52 3.13509 0.00003 0.00000 0.07932 0.07932 -3.06877 D53 -1.01438 0.00001 0.00000 0.07758 0.07758 -0.93681 D54 1.11912 0.00002 0.00000 0.07957 0.07957 1.19868 D55 -1.04380 0.00000 0.00000 0.00253 0.00253 -1.04127 D56 1.04521 0.00001 0.00000 0.00225 0.00225 1.04746 D57 -3.14102 0.00001 0.00000 0.00297 0.00297 -3.13805 D58 1.08733 0.00000 0.00000 0.00156 0.00156 1.08889 D59 -3.10684 0.00001 0.00000 0.00128 0.00128 -3.10556 D60 -1.00990 0.00001 0.00000 0.00200 0.00200 -1.00789 D61 3.10917 -0.00002 0.00000 0.00037 0.00037 3.10954 D62 -1.08500 -0.00002 0.00000 0.00009 0.00009 -1.08492 D63 1.01194 -0.00002 0.00000 0.00081 0.00081 1.01276 D64 0.02886 0.00005 0.00000 0.13926 0.14087 0.16973 D65 1.19652 -0.00023 0.00000 -0.10157 -0.10157 1.09495 D66 -3.00840 -0.00018 0.00000 -0.09596 -0.09597 -3.10437 D67 -0.92263 -0.00025 0.00000 -0.09740 -0.09740 -1.02002 D68 3.07787 0.00009 0.00000 0.00821 0.00820 3.08607 D69 -1.09545 0.00011 0.00000 0.01001 0.00999 -1.08546 D70 0.96808 0.00006 0.00000 0.00119 0.00119 0.96927 D71 0.99956 -0.00004 0.00000 0.00327 0.00328 1.00283 D72 3.10942 -0.00002 0.00000 0.00507 0.00507 3.11449 D73 -1.11023 -0.00006 0.00000 -0.00374 -0.00373 -1.11396 D74 -1.05257 -0.00001 0.00000 0.00545 0.00546 -1.04711 D75 1.05729 0.00000 0.00000 0.00725 0.00725 1.06454 D76 3.12083 -0.00004 0.00000 -0.00156 -0.00155 3.11928 D77 1.03273 -0.00008 0.00000 0.08808 0.08807 1.12080 D78 -3.14125 -0.00005 0.00000 0.08835 0.08834 -3.05290 D79 -1.03017 -0.00009 0.00000 0.08746 0.08745 -0.94272 D80 3.13714 0.00003 0.00000 0.08806 0.08807 -3.05798 D81 -1.03684 0.00006 0.00000 0.08833 0.08834 -0.94850 D82 1.07424 0.00002 0.00000 0.08744 0.08745 1.16169 D83 -1.09135 0.00006 0.00000 0.08713 0.08713 -1.00421 D84 1.01786 0.00010 0.00000 0.08741 0.08741 1.10527 D85 3.12894 0.00006 0.00000 0.08651 0.08651 -3.06773 D86 -1.01305 0.00006 0.00000 0.02976 0.02975 -0.98329 D87 1.05868 0.00006 0.00000 0.03310 0.03309 1.09177 D88 -3.11851 0.00005 0.00000 0.03100 0.03100 -3.08751 D89 3.12792 0.00004 0.00000 0.03541 0.03541 -3.11986 D90 -1.08354 0.00004 0.00000 0.03874 0.03875 -1.04479 D91 1.02246 0.00003 0.00000 0.03665 0.03665 1.05911 D92 1.07422 0.00006 0.00000 0.03243 0.03243 1.10664 D93 -3.13724 0.00005 0.00000 0.03577 0.03577 -3.10148 D94 -1.03124 0.00005 0.00000 0.03367 0.03367 -0.99758 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.510178 0.001800 NO RMS Displacement 0.166314 0.001200 NO Predicted change in Energy=-1.980086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074820 -0.317462 0.148997 2 6 0 0.209323 -0.119253 1.642868 3 6 0 1.523004 0.154567 2.169482 4 1 0 1.554161 0.278392 3.255613 5 1 0 2.293148 -0.551912 1.838193 6 1 0 -0.591084 0.479824 2.074915 7 6 0 -1.359865 -0.374952 -0.382616 8 1 0 -1.885791 0.548538 -0.096633 9 6 0 -1.433015 -0.544429 -1.904755 10 1 0 -0.871609 0.267221 -2.391430 11 1 0 -0.927135 -1.478244 -2.192950 12 6 0 -2.869389 -0.560486 -2.444314 13 1 0 -3.349975 0.402791 -2.221025 14 6 0 -2.948003 -0.830551 -3.950298 15 1 0 -2.403039 -0.065934 -4.518120 16 1 0 -2.508201 -1.803973 -4.201069 17 1 0 -3.985611 -0.831974 -4.304424 18 1 0 -3.450146 -1.321645 -1.903806 19 1 0 -1.888480 -1.199068 0.112046 20 1 0 0.599849 0.548247 -0.287017 21 1 0 0.637900 -1.208194 -0.158857 22 1 0 1.863251 1.248604 1.622588 23 8 0 2.357570 2.323352 0.833515 24 6 0 2.147444 3.571314 1.400800 25 6 0 2.906421 3.695137 2.747602 26 1 0 2.815859 4.688496 3.210281 27 1 0 2.526596 2.953165 3.462079 28 1 0 3.970327 3.481435 2.588480 29 6 0 2.677367 4.654870 0.428452 30 1 0 2.097223 4.643877 -0.502891 31 1 0 2.625473 5.668824 0.850479 32 1 0 3.722142 4.442584 0.169258 33 6 0 0.640660 3.845887 1.656985 34 1 0 0.078077 3.742151 0.721010 35 1 0 0.233555 3.122658 2.375326 36 1 0 0.453257 4.853315 2.056458 37 35 0 -0.669477 -2.090240 2.542595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512954 0.000000 3 C 2.530299 1.441547 0.000000 4 H 3.492071 2.137208 1.093610 0.000000 5 H 2.798094 2.137211 1.096352 1.801274 0.000000 6 H 2.188208 1.089132 2.141052 2.456970 3.072346 7 C 1.531090 2.574940 3.886454 4.706922 4.278763 8 H 2.157379 2.803803 4.112223 4.810800 4.734772 9 C 2.557924 3.932388 5.081934 6.019107 5.281477 10 H 2.773329 4.194442 5.152551 6.146022 5.345688 11 H 2.799293 4.225150 5.263086 6.239346 5.241987 12 C 3.930991 5.135972 6.410268 7.263655 6.707587 13 H 4.226699 5.279281 6.563848 7.352523 7.016662 14 C 5.119076 6.462056 7.642780 8.568804 7.813702 15 H 5.290088 6.692164 7.757994 8.729772 7.917895 16 H 5.273024 6.661443 7.789122 8.743062 7.816220 17 H 6.048535 7.312710 8.557428 9.438016 8.788230 18 H 4.200925 5.236063 6.595688 7.363614 6.897860 19 H 2.152474 2.812507 4.207564 4.890468 4.569946 20 H 1.102368 2.079068 2.653599 3.678826 2.931574 21 H 1.097833 2.148415 2.839312 3.835111 2.675586 22 H 2.796877 2.146374 1.269558 1.924479 1.863640 23 O 3.557164 3.352065 2.680474 3.270152 3.046419 24 C 4.580978 4.175547 3.557381 3.825657 4.148919 25 C 5.556228 4.800453 3.844958 3.709559 4.386405 26 H 6.476447 5.689048 4.828172 4.587260 5.442217 27 H 5.261628 4.256647 3.241937 2.853537 3.870022 28 H 5.963025 5.291908 4.151265 4.067236 4.432127 29 C 5.619202 5.509837 4.961498 5.329915 5.407917 30 H 5.397218 5.554805 5.255969 5.786081 5.702217 31 H 6.544733 6.321986 5.776005 5.999095 6.307422 32 H 5.996783 5.943213 5.217681 5.618383 5.456404 33 C 4.464043 3.988557 3.829755 4.014613 4.701509 34 H 4.099716 3.972089 4.129969 4.538796 4.959195 35 H 4.100752 3.323713 3.242625 3.257109 4.246516 36 H 5.524361 4.995698 4.820307 4.855912 5.713958 37 Br 3.070185 2.338073 3.159960 3.326166 3.411713 6 7 8 9 10 6 H 0.000000 7 C 2.713138 0.000000 8 H 2.529151 1.100553 0.000000 9 C 4.194724 1.533291 2.160760 0.000000 10 H 4.480193 2.164744 2.524638 1.100365 0.000000 11 H 4.707614 2.163751 3.069431 1.100446 1.757590 12 C 5.166850 2.561969 2.776509 1.534455 2.163104 13 H 5.106125 2.818718 2.584206 2.161478 2.487913 14 C 6.601162 3.931681 4.228583 2.561504 2.818969 15 H 6.859238 4.276225 4.493848 2.828354 2.641795 16 H 6.948312 4.235725 4.771592 2.831172 3.200480 17 H 7.344357 4.741729 4.901078 3.515230 3.816383 18 H 5.220129 2.753094 3.034908 2.161686 3.067756 19 H 2.890461 1.096947 1.760022 2.168753 3.074317 20 H 2.646078 2.168390 2.492920 2.818430 2.583161 21 H 3.057702 2.176103 3.075547 2.788805 3.072434 22 H 2.611395 4.128590 4.183435 5.149998 4.955292 23 O 3.692457 4.751752 4.692681 5.485510 5.005551 24 C 4.184648 5.572683 5.257991 6.378535 5.866236 25 C 4.798259 6.675708 6.399692 7.645197 7.241117 26 H 5.532562 7.482251 7.083816 8.461679 8.032699 27 H 4.214449 6.400205 6.157583 7.530909 7.281873 28 H 5.484514 7.218731 7.078547 8.098940 7.653432 29 C 5.551993 6.500475 6.161176 7.026507 6.308600 30 H 5.586718 6.095455 5.727238 6.430110 5.615663 31 H 6.226653 7.343750 6.889547 7.916258 7.205336 32 H 6.159457 7.024244 6.832510 7.466422 6.715156 33 C 3.608634 5.096818 4.508951 6.021710 5.611014 34 H 3.594943 4.498467 3.837250 5.249077 4.760707 35 H 2.784753 4.730592 4.150699 5.877421 5.665410 36 H 4.496489 6.047418 5.351454 6.955923 6.524664 37 Br 2.613446 3.460594 3.925314 4.769848 5.472028 11 12 13 14 15 11 H 0.000000 12 C 2.162826 0.000000 13 H 3.067448 1.099420 0.000000 14 C 2.755302 1.532026 2.161735 0.000000 15 H 3.095049 2.182370 2.528445 1.097291 0.000000 16 H 2.576512 2.182408 3.082039 1.097207 1.769848 17 H 3.772302 2.186245 2.503843 1.096374 1.771162 18 H 2.544350 1.099450 1.756229 2.163666 3.083486 19 H 2.512993 2.811574 3.185144 4.214385 4.794498 20 H 3.173472 4.233064 4.400301 5.282799 5.224633 21 H 2.580658 4.236026 4.769796 5.232241 5.436474 22 H 5.457132 6.496952 6.531959 7.650367 7.591940 23 O 5.865229 6.810418 6.752395 7.809039 7.550635 24 C 6.918534 7.551509 7.306078 8.600829 8.304823 25 C 8.115977 8.855863 8.641139 9.980882 9.753294 26 H 9.012967 9.583752 9.267354 10.721748 10.467554 27 H 7.971512 8.737728 8.563654 9.961481 9.853926 28 H 8.452551 9.404672 9.284191 10.450461 10.183682 29 C 7.581508 8.137520 7.837650 8.994893 8.518515 30 H 7.034444 7.451293 7.114124 8.204163 7.652238 31 H 8.541900 8.936077 8.536464 9.815955 9.327124 32 H 7.889993 8.678119 8.488122 9.448149 8.933985 33 C 6.754728 6.968301 6.543626 8.135675 7.918231 34 H 6.062519 6.100781 5.617690 7.203325 6.935844 35 H 6.586702 6.813424 6.431625 8.109482 8.039798 36 H 7.749296 7.784997 7.250421 8.941814 8.693821 37 Br 4.781874 5.661185 6.007691 6.995439 7.546970 16 17 18 19 20 16 H 0.000000 17 H 1.771498 0.000000 18 H 2.529292 2.507881 0.000000 19 H 4.399196 4.902849 2.552937 0.000000 20 H 5.523832 6.250681 4.744783 3.066618 0.000000 21 H 5.156780 6.221263 4.446329 2.540879 1.761522 22 H 7.895746 8.582975 6.875597 4.727401 2.394427 23 O 8.127582 8.751597 7.382987 5.563893 2.737914 24 C 9.052606 9.463239 8.135999 6.380134 3.792455 25 C 10.384719 10.850157 9.338611 7.341013 4.942884 26 H 11.199369 11.541506 10.076631 8.148206 5.855207 27 H 10.329733 10.819182 9.098801 6.925075 4.853011 28 H 10.770554 11.376052 9.915323 7.897180 5.313398 29 C 9.488901 9.843823 8.871560 7.430724 4.657503 30 H 8.744211 9.024271 8.265793 7.099576 4.366110 31 H 10.378605 10.608479 9.662603 8.251606 5.622932 32 H 9.845629 10.355879 9.432160 7.956795 5.012261 33 C 8.726571 8.878241 7.491149 5.851064 3.828217 34 H 7.853356 7.917776 6.706717 5.352927 3.389600 35 H 8.662442 8.835131 7.185573 5.320036 3.721537 36 H 9.604497 9.617010 8.309656 6.774645 4.903772 37 Br 6.995703 7.711138 5.300315 2.861420 4.071794 21 22 23 24 25 21 H 0.000000 22 H 3.272750 0.000000 23 O 4.051406 1.421996 0.000000 24 C 5.249281 2.350518 1.386858 0.000000 25 C 6.134847 2.887799 2.418008 1.550888 0.000000 26 H 7.132009 3.906543 3.384220 2.229146 1.099561 27 H 5.830546 2.594086 2.708244 2.185117 1.097846 28 H 6.375387 3.218423 2.649914 2.177513 1.096760 29 C 6.235373 3.700188 2.387953 1.549313 2.520319 30 H 6.041087 4.012516 2.690464 2.185624 3.481467 31 H 7.229287 4.551426 3.356224 2.220566 2.751990 32 H 6.446045 3.971039 2.606613 2.180706 2.805697 33 C 5.370384 2.870851 2.438031 1.552875 2.519096 34 H 5.059001 3.196477 2.687329 2.184852 3.479772 35 H 5.034070 2.595111 2.743632 2.194075 2.758720 36 H 6.456285 3.894902 3.394512 2.223439 2.799477 37 Br 3.128112 4.290572 5.618164 6.425880 6.804386 26 27 28 29 30 26 H 0.000000 27 H 1.777202 0.000000 28 H 1.782253 1.768220 0.000000 29 C 2.785476 3.481583 2.777483 0.000000 30 H 3.782336 4.331726 3.796888 1.097309 0.000000 31 H 2.562412 3.768957 3.100637 1.099501 1.777968 32 H 3.182709 3.806621 2.614964 1.097178 1.769933 33 C 2.802536 2.758998 3.476663 2.512354 2.724597 34 H 3.819357 3.759150 4.324930 2.770371 2.527448 35 H 3.133256 2.543187 3.760003 3.479973 3.751200 36 H 2.634456 3.144054 3.812463 2.763413 3.049058 37 Br 7.651447 6.041215 7.250755 7.820964 7.891638 31 32 33 34 35 31 H 0.000000 32 H 1.780564 0.000000 33 C 2.813012 3.473458 0.000000 34 H 3.196569 3.751565 1.096955 0.000000 35 H 3.811744 4.333495 1.097637 1.773332 0.000000 36 H 2.614950 3.796818 1.099823 1.777320 1.773448 37 Br 8.597850 8.221729 6.143156 6.155794 5.293180 36 37 36 H 0.000000 37 Br 7.050519 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.758343 0.148724 -0.621786 2 6 0 -0.004680 -1.017743 -0.021472 3 6 0 1.171664 -1.485129 -0.711271 4 1 0 1.664888 -2.335306 -0.231779 5 1 0 1.015576 -1.679874 -1.778838 6 1 0 0.092356 -0.960361 1.061810 7 6 0 -1.855340 0.750213 0.260851 8 1 0 -1.413033 1.065979 1.217863 9 6 0 -2.561487 1.947637 -0.386076 10 1 0 -1.816487 2.712059 -0.653351 11 1 0 -3.024057 1.630869 -1.333002 12 6 0 -3.632788 2.577894 0.513727 13 1 0 -3.156997 2.961421 1.427649 14 6 0 -4.408217 3.709345 -0.168646 15 1 0 -3.735534 4.519160 -0.478073 16 1 0 -4.925657 3.348804 -1.066492 17 1 0 -5.162176 4.140094 0.500711 18 1 0 -4.334345 1.797462 0.841650 19 1 0 -2.586574 -0.031740 0.499886 20 1 0 0.021230 0.903886 -0.814689 21 1 0 -1.162614 -0.136197 -1.601899 22 1 0 1.962957 -0.492410 -0.699229 23 8 0 2.747514 0.673430 -0.916851 24 6 0 3.712026 0.883596 0.057274 25 6 0 4.737758 -0.279554 0.071842 26 1 0 5.555800 -0.131530 0.791515 27 1 0 4.233155 -1.221864 0.322229 28 1 0 5.171767 -0.396571 -0.928571 29 6 0 4.459230 2.203292 -0.259682 30 1 0 3.769714 3.054207 -0.191866 31 1 0 5.300874 2.391305 0.422365 32 1 0 4.847112 2.173484 -1.285576 33 6 0 3.088280 1.008622 1.473865 34 1 0 2.341601 1.812173 1.483197 35 1 0 2.581928 0.076499 1.755932 36 1 0 3.835362 1.229655 2.250152 37 35 0 -1.621302 -2.700001 0.130613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4287059 0.2476764 0.1661571 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.0384809004 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999951 0.008567 0.000011 -0.004868 Ang= 1.13 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21354672. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2288 223. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 7.69D-14 for 1740 1717. Error on total polarization charges = 0.01092 SCF Done: E(RB3LYP) = -3080.64456721 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0068 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 0.000201203 0.000130867 -0.000063969 2 6 -0.000199388 0.000789348 0.000021163 3 6 0.000155711 -0.000196373 0.000125183 4 1 0.000178857 0.000032900 0.000038336 5 1 -0.000090933 -0.000057126 -0.000010530 6 1 0.000124633 0.000096935 0.000221830 7 6 -0.000001842 0.000197213 -0.000289692 8 1 0.000083893 -0.000013185 0.000089288 9 6 -0.000213549 0.000072869 0.000036758 10 1 -0.000064556 -0.000109489 -0.000279362 11 1 -0.000106748 -0.000168089 0.000269200 12 6 0.000026502 0.000075445 -0.000095708 13 1 -0.000007619 -0.000065756 0.000262267 14 6 0.000038267 0.000170461 -0.000157235 15 1 0.000002867 -0.000025166 -0.000037127 16 1 -0.000034172 -0.000002393 0.000008856 17 1 0.000016354 0.000012658 -0.000001409 18 1 0.000166603 -0.000228394 -0.000200092 19 1 -0.000022420 -0.000029937 -0.000457979 20 1 -0.000210965 0.000128732 -0.000012623 21 1 0.000065826 0.000199919 0.000176552 22 1 0.000203861 -0.000642553 -0.000092100 23 8 -0.001444302 0.000436966 -0.000845813 24 6 -0.000358228 -0.000451898 0.000278609 25 6 0.000341845 -0.000487591 0.000602510 26 1 0.000123857 0.000067141 -0.000102146 27 1 -0.000062733 0.000404625 -0.000085375 28 1 0.000655483 0.000636477 -0.000092608 29 6 0.000416528 0.000316276 0.000132152 30 1 -0.000023290 -0.000419180 -0.000324846 31 1 -0.000267113 0.000104359 -0.000110831 32 1 0.000384811 -0.000086549 0.000498687 33 6 -0.000304040 -0.000073637 0.000555758 34 1 0.000039564 -0.000240900 -0.000266584 35 1 0.000162622 -0.000165363 -0.000259320 36 1 0.000033079 -0.000015732 -0.000010941 37 35 -0.000010469 -0.000393880 0.000479140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001444302 RMS 0.000295365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001377308 RMS 0.000304386 Search for a saddle point. Step number 12 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03706 0.00014 0.00124 0.00256 0.00269 Eigenvalues --- 0.00341 0.00360 0.00383 0.00411 0.00502 Eigenvalues --- 0.00753 0.01046 0.01427 0.01789 0.02404 Eigenvalues --- 0.02836 0.03359 0.03453 0.03774 0.03991 Eigenvalues --- 0.04193 0.04261 0.04345 0.04369 0.04400 Eigenvalues --- 0.04539 0.04549 0.04593 0.04644 0.04669 Eigenvalues --- 0.04703 0.04728 0.04878 0.04906 0.04940 Eigenvalues --- 0.05309 0.05536 0.05795 0.06147 0.06289 Eigenvalues --- 0.06810 0.07105 0.07252 0.07550 0.08035 Eigenvalues --- 0.08566 0.09081 0.09786 0.10301 0.10939 Eigenvalues --- 0.11482 0.11645 0.11921 0.11959 0.12091 Eigenvalues --- 0.12420 0.12845 0.13144 0.13369 0.13803 Eigenvalues --- 0.13966 0.14270 0.14310 0.14712 0.15158 Eigenvalues --- 0.17044 0.17558 0.18002 0.19249 0.19457 Eigenvalues --- 0.22426 0.24186 0.24384 0.24983 0.25877 Eigenvalues --- 0.27560 0.31647 0.32651 0.32740 0.32826 Eigenvalues --- 0.32984 0.33038 0.33108 0.33276 0.33335 Eigenvalues --- 0.33384 0.33750 0.33900 0.33983 0.34035 Eigenvalues --- 0.34138 0.34228 0.34252 0.34357 0.34682 Eigenvalues --- 0.34809 0.34819 0.35189 0.35239 0.35408 Eigenvalues --- 0.35499 0.36415 0.39019 0.39578 0.40154 Eigenvectors required to have negative eigenvalues: R24 R7 R10 A70 A44 1 0.70561 -0.44737 -0.39567 -0.12283 0.11993 R5 D20 D22 A18 A43 1 0.11708 -0.10892 0.08893 0.07845 -0.07279 RFO step: Lambda0=2.428168092D-06 Lambda=-5.06843333D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09402397 RMS(Int)= 0.00221492 Iteration 2 RMS(Cart)= 0.00385843 RMS(Int)= 0.00007129 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00007124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85907 0.00007 0.00000 -0.00109 -0.00114 2.85793 R2 2.89334 0.00013 0.00000 0.00102 0.00098 2.89432 R3 2.08317 0.00000 0.00000 0.00020 0.00020 2.08337 R4 2.07460 -0.00018 0.00000 -0.00016 -0.00016 2.07445 R5 2.72413 -0.00000 0.00000 -0.00187 -0.00187 2.72226 R6 2.05816 0.00005 0.00000 -0.00035 -0.00035 2.05781 R7 4.41832 0.00026 0.00000 0.02358 0.02360 4.44192 R8 2.06662 0.00005 0.00000 -0.00016 -0.00016 2.06646 R9 2.07180 -0.00003 0.00000 -0.00042 -0.00042 2.07138 R10 2.39912 -0.00050 0.00000 0.00325 0.00325 2.40237 R11 2.07974 -0.00003 0.00000 -0.00017 -0.00017 2.07957 R12 2.89750 0.00024 0.00000 0.00075 0.00075 2.89825 R13 2.07293 0.00011 0.00000 -0.00040 -0.00042 2.07251 R14 2.07939 0.00001 0.00000 0.00006 0.00006 2.07945 R15 2.07954 0.00002 0.00000 0.00014 0.00014 2.07969 R16 2.89970 -0.00013 0.00000 -0.00100 -0.00100 2.89870 R17 2.07760 -0.00000 0.00000 0.00008 0.00008 2.07768 R18 2.89511 0.00016 0.00000 0.00037 0.00037 2.89548 R19 2.07766 -0.00003 0.00000 -0.00004 -0.00004 2.07762 R20 2.07358 0.00000 0.00000 -0.00008 -0.00008 2.07350 R21 2.07342 -0.00001 0.00000 0.00001 0.00001 2.07343 R22 2.07185 -0.00002 0.00000 -0.00005 -0.00005 2.07180 R23 5.40730 0.00057 0.00000 0.01842 0.01846 5.42576 R24 2.68718 -0.00005 0.00000 -0.00483 -0.00483 2.68236 R25 2.62078 -0.00023 0.00000 0.00004 0.00004 2.62082 R26 2.93075 0.00085 0.00000 0.00264 0.00264 2.93339 R27 2.92778 -0.00001 0.00000 0.00055 0.00055 2.92833 R28 2.93451 -0.00002 0.00000 -0.00059 -0.00059 2.93392 R29 2.07787 0.00001 0.00000 0.00013 0.00013 2.07800 R30 2.07463 -0.00031 0.00000 -0.00061 -0.00061 2.07402 R31 2.07258 0.00053 0.00000 0.00129 0.00129 2.07386 R32 2.07361 0.00029 0.00000 0.00059 0.00059 2.07420 R33 2.07776 0.00006 0.00000 0.00013 0.00013 2.07788 R34 2.07337 0.00027 0.00000 0.00061 0.00061 2.07397 R35 2.07294 0.00023 0.00000 0.00050 0.00050 2.07345 R36 2.07423 -0.00012 0.00000 -0.00070 -0.00070 2.07354 R37 2.07836 -0.00002 0.00000 -0.00044 -0.00044 2.07792 A1 2.01646 0.00031 0.00000 0.01251 0.01226 2.02872 A2 1.81864 -0.00000 0.00000 -0.00610 -0.00601 1.81263 A3 1.91514 -0.00027 0.00000 -0.00407 -0.00404 1.91110 A4 1.91606 -0.00010 0.00000 -0.00187 -0.00173 1.91432 A5 1.93133 -0.00004 0.00000 -0.00076 -0.00074 1.93059 A6 1.85665 0.00008 0.00000 -0.00097 -0.00103 1.85562 A7 2.05624 -0.00054 0.00000 -0.00553 -0.00545 2.05079 A8 1.98058 0.00021 0.00000 0.00571 0.00570 1.98628 A9 1.80915 0.00003 0.00000 0.00409 0.00385 1.81300 A10 2.00460 0.00025 0.00000 0.00349 0.00345 2.00805 A11 1.94129 0.00025 0.00000 -0.00409 -0.00391 1.93738 A12 1.60562 -0.00008 0.00000 -0.00388 -0.00390 1.60171 A13 1.99356 0.00059 0.00000 0.00485 0.00484 1.99840 A14 1.99036 0.00007 0.00000 -0.00008 -0.00005 1.99031 A15 1.82405 -0.00132 0.00000 -0.01135 -0.01135 1.81270 A16 1.93163 -0.00025 0.00000 0.00139 0.00135 1.93298 A17 1.89929 0.00048 0.00000 0.00239 0.00240 1.90169 A18 1.80994 0.00038 0.00000 0.00184 0.00181 1.81175 A19 1.90292 -0.00005 0.00000 0.00141 0.00147 1.90439 A20 1.97528 0.00002 0.00000 -0.00400 -0.00389 1.97138 A21 1.89990 -0.00010 0.00000 0.00374 0.00344 1.90333 A22 1.90489 0.00010 0.00000 0.00162 0.00156 1.90645 A23 1.85766 0.00000 0.00000 -0.00032 -0.00029 1.85737 A24 1.91945 0.00002 0.00000 -0.00222 -0.00205 1.91740 A25 1.91049 -0.00005 0.00000 0.00124 0.00124 1.91173 A26 1.90906 -0.00020 0.00000 -0.00161 -0.00161 1.90745 A27 1.97674 0.00051 0.00000 0.00190 0.00190 1.97864 A28 1.84996 0.00012 0.00000 0.00074 0.00074 1.85070 A29 1.90687 -0.00026 0.00000 -0.00087 -0.00088 1.90600 A30 1.90641 -0.00015 0.00000 -0.00147 -0.00147 1.90494 A31 1.90562 -0.00007 0.00000 -0.00020 -0.00020 1.90541 A32 1.97744 0.00002 0.00000 -0.00046 -0.00046 1.97698 A33 1.90587 -0.00002 0.00000 -0.00075 -0.00075 1.90512 A34 1.90886 0.00005 0.00000 0.00108 0.00108 1.90994 A35 1.85025 0.00004 0.00000 0.00096 0.00096 1.85121 A36 1.91146 -0.00002 0.00000 -0.00052 -0.00052 1.91094 A37 1.93945 0.00007 0.00000 0.00025 0.00025 1.93970 A38 1.93959 -0.00002 0.00000 -0.00008 -0.00008 1.93951 A39 1.94582 -0.00000 0.00000 -0.00013 -0.00013 1.94569 A40 1.87639 -0.00002 0.00000 0.00009 0.00009 1.87648 A41 1.87946 -0.00003 0.00000 0.00017 0.00017 1.87963 A42 1.88008 -0.00001 0.00000 -0.00029 -0.00029 1.87979 A43 1.99515 0.00004 0.00000 -0.00820 -0.00877 1.98637 A44 1.98281 -0.00003 0.00000 0.01086 0.01086 1.99368 A45 1.93148 0.00097 0.00000 0.00515 0.00514 1.93661 A46 1.89737 -0.00015 0.00000 -0.00356 -0.00355 1.89382 A47 1.95369 -0.00096 0.00000 -0.00237 -0.00237 1.95131 A48 1.89841 -0.00104 0.00000 -0.00591 -0.00591 1.89250 A49 1.89386 0.00029 0.00000 0.00239 0.00239 1.89625 A50 1.88784 0.00086 0.00000 0.00413 0.00414 1.89198 A51 1.97930 -0.00023 0.00000 -0.00474 -0.00474 1.97456 A52 1.91972 0.00016 0.00000 0.00373 0.00372 1.92344 A53 1.91046 0.00020 0.00000 0.00158 0.00157 1.91203 A54 1.88412 -0.00003 0.00000 -0.00068 -0.00067 1.88345 A55 1.89333 -0.00029 0.00000 -0.00444 -0.00445 1.88888 A56 1.87375 0.00021 0.00000 0.00496 0.00494 1.87869 A57 1.92286 -0.00022 0.00000 -0.00498 -0.00498 1.91788 A58 1.96918 0.00020 0.00000 0.00185 0.00185 1.97103 A59 1.91627 -0.00051 0.00000 -0.00097 -0.00097 1.91530 A60 1.88606 0.00012 0.00000 0.00325 0.00325 1.88931 A61 1.87654 0.00031 0.00000 0.00162 0.00162 1.87816 A62 1.89025 0.00013 0.00000 -0.00065 -0.00065 1.88960 A63 1.91787 -0.00031 0.00000 -0.00061 -0.00061 1.91727 A64 1.92981 -0.00026 0.00000 -0.00250 -0.00251 1.92730 A65 1.96841 0.00013 0.00000 0.00083 0.00084 1.96925 A66 1.88166 0.00010 0.00000 -0.00100 -0.00100 1.88066 A67 1.88509 0.00018 0.00000 0.00107 0.00107 1.88617 A68 1.87826 0.00019 0.00000 0.00224 0.00224 1.88050 A69 1.12709 0.00002 0.00000 0.00748 0.00710 1.13419 A70 3.09960 -0.00138 0.00000 -0.02195 -0.02194 3.07766 A71 3.32831 -0.00070 0.00000 -0.01367 -0.01367 3.31464 D1 -2.97299 -0.00017 0.00000 -0.03497 -0.03506 -3.00805 D2 -0.55823 -0.00016 0.00000 -0.02868 -0.02874 -0.58698 D3 1.15768 -0.00017 0.00000 -0.02938 -0.02956 1.12812 D4 -0.86959 -0.00012 0.00000 -0.03441 -0.03444 -0.90402 D5 1.54517 -0.00011 0.00000 -0.02812 -0.02812 1.51705 D6 -3.02211 -0.00012 0.00000 -0.02882 -0.02893 -3.05104 D7 1.11246 -0.00014 0.00000 -0.04035 -0.04032 1.07214 D8 -2.75597 -0.00013 0.00000 -0.03406 -0.03400 -2.78997 D9 -1.04006 -0.00014 0.00000 -0.03475 -0.03481 -1.07487 D10 0.99486 0.00006 0.00000 -0.02323 -0.02320 0.97166 D11 3.11833 0.00017 0.00000 -0.02282 -0.02277 3.09556 D12 -1.02494 0.00013 0.00000 -0.02566 -0.02555 -1.05049 D13 -1.05476 -0.00007 0.00000 -0.02219 -0.02221 -1.07697 D14 1.06871 0.00004 0.00000 -0.02179 -0.02178 1.04693 D15 -3.07456 0.00001 0.00000 -0.02462 -0.02456 -3.09912 D16 -3.09888 -0.00008 0.00000 -0.01941 -0.01946 -3.11835 D17 -0.97542 0.00003 0.00000 -0.01901 -0.01903 -0.99445 D18 1.16451 -0.00001 0.00000 -0.02184 -0.02182 1.14269 D19 -3.13220 -0.00010 0.00000 -0.00480 -0.00476 -3.13696 D20 -0.88681 0.00015 0.00000 0.00164 0.00168 -0.88513 D21 1.07741 -0.00014 0.00000 -0.00291 -0.00285 1.07456 D22 0.74591 -0.00010 0.00000 -0.01199 -0.01200 0.73391 D23 2.99130 0.00016 0.00000 -0.00556 -0.00556 2.98574 D24 -1.32767 -0.00014 0.00000 -0.01011 -0.01009 -1.33776 D25 -1.04782 -0.00027 0.00000 -0.00674 -0.00679 -1.05462 D26 1.19757 -0.00001 0.00000 -0.00031 -0.00036 1.19721 D27 -3.12140 -0.00031 0.00000 -0.00486 -0.00489 -3.12628 D28 -0.57935 0.00022 0.00000 0.03283 0.03286 -0.54648 D29 -2.80559 0.00072 0.00000 0.03935 0.03933 -2.76625 D30 1.42348 0.00042 0.00000 0.03828 0.03825 1.46174 D31 1.64202 -0.00001 0.00000 -0.00504 -0.00500 1.63702 D32 -0.54162 0.00019 0.00000 0.00131 0.00133 -0.54029 D33 -2.58456 -0.00029 0.00000 -0.00860 -0.00866 -2.59323 D34 -0.97928 -0.00007 0.00000 -0.00971 -0.00981 -0.98909 D35 1.04059 -0.00007 0.00000 -0.00904 -0.00913 1.03146 D36 -3.11176 -0.00006 0.00000 -0.01080 -0.01090 -3.12265 D37 1.14308 -0.00004 0.00000 -0.00943 -0.00943 1.13365 D38 -3.12023 -0.00004 0.00000 -0.00875 -0.00876 -3.12899 D39 -0.98939 -0.00003 0.00000 -0.01052 -0.01052 -0.99991 D40 -3.10830 0.00003 0.00000 -0.01014 -0.01005 -3.11834 D41 -1.08843 0.00004 0.00000 -0.00947 -0.00937 -1.09780 D42 1.04241 0.00004 0.00000 -0.01123 -0.01113 1.03128 D43 0.33134 -0.00009 0.00000 0.04508 0.04509 0.37643 D44 -1.71742 0.00001 0.00000 0.04169 0.04177 -1.67565 D45 2.50454 -0.00012 0.00000 0.04112 0.04116 2.54571 D46 1.08210 -0.00013 0.00000 -0.05026 -0.05026 1.03184 D47 -3.06912 -0.00010 0.00000 -0.04934 -0.04934 -3.11846 D48 -0.93363 -0.00013 0.00000 -0.05087 -0.05087 -0.98450 D49 -1.05239 -0.00024 0.00000 -0.05251 -0.05251 -1.10491 D50 1.07957 -0.00021 0.00000 -0.05159 -0.05159 1.02798 D51 -3.06812 -0.00024 0.00000 -0.05313 -0.05313 -3.12125 D52 -3.06877 -0.00016 0.00000 -0.05210 -0.05210 -3.12087 D53 -0.93681 -0.00013 0.00000 -0.05118 -0.05118 -0.98798 D54 1.19868 -0.00016 0.00000 -0.05271 -0.05271 1.14597 D55 -1.04127 0.00002 0.00000 -0.00004 -0.00004 -1.04130 D56 1.04746 0.00003 0.00000 0.00018 0.00018 1.04765 D57 -3.13805 0.00001 0.00000 -0.00033 -0.00033 -3.13838 D58 1.08889 -0.00002 0.00000 0.00017 0.00017 1.08906 D59 -3.10556 -0.00001 0.00000 0.00039 0.00039 -3.10517 D60 -1.00789 -0.00003 0.00000 -0.00012 -0.00012 -1.00801 D61 3.10954 0.00005 0.00000 0.00163 0.00163 3.11117 D62 -1.08492 0.00006 0.00000 0.00185 0.00185 -1.08306 D63 1.01276 0.00004 0.00000 0.00134 0.00134 1.01410 D64 0.16973 -0.00009 0.00000 -0.05266 -0.05247 0.11725 D65 1.09495 0.00065 0.00000 0.07059 0.07060 1.16555 D66 -3.10437 -0.00013 0.00000 0.06422 0.06421 -3.04016 D67 -1.02002 0.00026 0.00000 0.06557 0.06557 -0.95445 D68 3.08607 0.00000 0.00000 -0.00016 -0.00017 3.08590 D69 -1.08546 -0.00008 0.00000 -0.00158 -0.00160 -1.08705 D70 0.96927 0.00039 0.00000 0.00760 0.00759 0.97687 D71 1.00283 0.00025 0.00000 0.00479 0.00480 1.00763 D72 3.11449 0.00017 0.00000 0.00337 0.00337 3.11786 D73 -1.11396 0.00064 0.00000 0.01255 0.01256 -1.10141 D74 -1.04711 -0.00037 0.00000 0.00181 0.00182 -1.04529 D75 1.06454 -0.00045 0.00000 0.00039 0.00039 1.06493 D76 3.11928 0.00002 0.00000 0.00957 0.00958 3.12885 D77 1.12080 -0.00071 0.00000 -0.06354 -0.06354 1.05725 D78 -3.05290 -0.00058 0.00000 -0.06165 -0.06166 -3.11456 D79 -0.94272 -0.00064 0.00000 -0.06192 -0.06193 -1.00466 D80 -3.05798 -0.00024 0.00000 -0.06293 -0.06292 -3.12090 D81 -0.94850 -0.00011 0.00000 -0.06104 -0.06103 -1.00953 D82 1.16169 -0.00018 0.00000 -0.06131 -0.06131 1.10038 D83 -1.00421 0.00002 0.00000 -0.06103 -0.06103 -1.06524 D84 1.10527 0.00014 0.00000 -0.05914 -0.05914 1.04613 D85 -3.06773 0.00008 0.00000 -0.05942 -0.05942 -3.12715 D86 -0.98329 0.00042 0.00000 -0.01416 -0.01416 -0.99746 D87 1.09177 0.00019 0.00000 -0.01732 -0.01732 1.07445 D88 -3.08751 0.00033 0.00000 -0.01566 -0.01566 -3.10318 D89 -3.11986 -0.00037 0.00000 -0.02074 -0.02074 -3.14060 D90 -1.04479 -0.00061 0.00000 -0.02391 -0.02390 -1.06869 D91 1.05911 -0.00046 0.00000 -0.02225 -0.02224 1.03687 D92 1.10664 0.00023 0.00000 -0.01731 -0.01731 1.08933 D93 -3.10148 -0.00001 0.00000 -0.02047 -0.02047 -3.12195 D94 -0.99758 0.00013 0.00000 -0.01881 -0.01881 -1.01639 Item Value Threshold Converged? Maximum Force 0.001377 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.309576 0.001800 NO RMS Displacement 0.094312 0.001200 NO Predicted change in Energy=-2.788868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046413 -0.308168 0.194743 2 6 0 0.167735 -0.106319 1.688647 3 6 0 1.483727 0.135095 2.222588 4 1 0 1.515350 0.269468 3.307363 5 1 0 2.237120 -0.592465 1.899237 6 1 0 -0.622833 0.509615 2.114589 7 6 0 -1.377288 -0.381222 -0.365225 8 1 0 -1.926821 0.525992 -0.071985 9 6 0 -1.412950 -0.522105 -1.892014 10 1 0 -0.864989 0.314202 -2.351581 11 1 0 -0.874688 -1.436068 -2.185433 12 6 0 -2.834820 -0.569596 -2.465568 13 1 0 -3.366055 0.352915 -2.190656 14 6 0 -2.868182 -0.742748 -3.987607 15 1 0 -2.348974 0.082363 -4.491159 16 1 0 -2.376715 -1.675860 -4.290326 17 1 0 -3.896758 -0.769653 -4.366141 18 1 0 -3.388121 -1.392393 -1.990588 19 1 0 -1.901784 -1.225071 0.099138 20 1 0 0.569309 0.563202 -0.232742 21 1 0 0.624961 -1.192048 -0.103746 22 1 0 1.846232 1.216809 1.661669 23 8 0 2.330496 2.275898 0.850105 24 6 0 2.137151 3.539436 1.388178 25 6 0 2.993921 3.735124 2.667725 26 1 0 2.910493 4.745690 3.093142 27 1 0 2.690417 3.017386 3.440574 28 1 0 4.049750 3.546741 2.435104 29 6 0 2.574989 4.592923 0.339494 30 1 0 1.968395 4.489462 -0.569412 31 1 0 2.476881 5.625945 0.703213 32 1 0 3.622939 4.424624 0.060243 33 6 0 0.647435 3.792555 1.744731 34 1 0 0.022802 3.658217 0.852722 35 1 0 0.307724 3.075065 2.502229 36 1 0 0.468595 4.804047 2.137153 37 35 0 -0.765251 -2.062127 2.599411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512353 0.000000 3 C 2.524779 1.440559 0.000000 4 H 3.489963 2.139515 1.093523 0.000000 5 H 2.790219 2.136127 1.096129 1.801860 0.000000 6 H 2.191453 1.088944 2.142318 2.460124 3.072506 7 C 1.531609 2.584774 3.892142 4.720027 4.270405 8 H 2.158847 2.808346 4.129129 4.830563 4.740787 9 C 2.555400 3.936061 5.074702 6.019556 5.263226 10 H 2.775206 4.191277 5.145053 6.139353 5.339905 11 H 2.790309 4.226509 5.240356 6.228318 5.203801 12 C 3.930280 5.146597 6.412897 7.277001 6.691534 13 H 4.215697 5.267595 6.560835 7.352774 7.001181 14 C 5.116227 6.468516 7.633888 8.570678 7.793692 15 H 5.277128 6.675285 7.730898 8.705455 7.894607 16 H 5.278066 6.684744 7.784640 8.755419 7.795634 17 H 6.046754 7.322607 8.554504 9.447399 8.769881 18 H 4.212747 5.275876 6.619590 7.407705 6.885779 19 H 2.155301 2.839200 4.221466 4.919671 4.557529 20 H 1.102474 2.073947 2.654822 3.676087 2.943212 21 H 1.097750 2.144885 2.812582 3.816344 2.640170 22 H 2.777908 2.137463 1.271277 1.927498 1.866200 23 O 3.510546 3.325003 2.680254 3.275414 3.055634 24 C 4.538670 4.154565 3.565492 3.842212 4.164586 25 C 5.581366 4.868532 3.929254 3.821789 4.459971 26 H 6.491929 5.747810 4.904193 4.693492 5.511328 27 H 5.346540 4.380720 3.353684 2.991585 3.951231 28 H 5.992182 5.382573 4.274221 4.233738 4.550363 29 C 5.516824 5.449584 4.960759 5.350079 5.425422 30 H 5.224480 5.427928 5.195255 5.748302 5.656184 31 H 6.432683 6.257962 5.783103 6.033074 6.336922 32 H 5.933713 5.926178 5.258519 5.679000 5.520288 33 C 4.424886 3.928674 3.782162 3.950600 4.666837 34 H 4.020660 3.858952 4.052558 4.442588 4.905782 35 H 4.103540 3.286749 3.178775 3.158794 4.187714 36 H 5.485065 4.939977 4.778798 4.798697 5.683892 37 Br 3.085060 2.350561 3.166652 3.337465 3.415316 6 7 8 9 10 6 H 0.000000 7 C 2.740851 0.000000 8 H 2.545929 1.100461 0.000000 9 C 4.212077 1.533690 2.162193 0.000000 10 H 4.476996 2.166028 2.523668 1.100396 0.000000 11 H 4.726447 2.162975 3.069743 1.100522 1.758165 12 C 5.199559 2.563460 2.784603 1.533927 2.162019 13 H 5.107343 2.797562 2.567122 2.160895 2.506537 14 C 6.621691 3.933843 4.222317 2.560838 2.794013 15 H 6.840907 4.264085 4.461404 2.827910 2.614145 16 H 6.991090 4.252219 4.779640 2.830529 3.162973 17 H 7.372582 4.744042 4.898890 3.514525 3.798002 18 H 5.302539 2.776278 3.081661 2.160652 3.067406 19 H 2.950744 1.096727 1.759583 2.167442 3.074139 20 H 2.633255 2.167655 2.501578 2.803645 2.570737 21 H 3.061642 2.175961 3.076403 2.792814 3.088932 22 H 2.607977 4.129537 4.209360 5.125890 4.926620 23 O 3.666174 4.720696 4.694376 5.418618 4.930534 24 C 4.162331 5.549528 5.265813 6.313398 5.779340 25 C 4.877579 6.726853 6.482147 7.637783 7.196341 26 H 5.602347 7.525330 7.157058 8.443554 7.971032 27 H 4.361741 6.525402 6.313795 7.602770 7.314176 28 H 5.582106 7.261094 7.150512 8.069731 7.583952 29 C 5.481828 6.392124 6.080752 6.859067 6.114147 30 H 5.455043 5.912600 5.579357 6.188583 5.351353 31 H 6.146303 7.216802 6.782554 7.724280 6.979575 32 H 6.129781 6.948342 6.783558 7.324044 6.546294 33 C 3.539502 5.096257 4.538467 6.007278 5.582664 34 H 3.452948 4.445303 3.803544 5.202889 4.715736 35 H 2.756400 4.796611 4.256471 5.933778 5.705882 36 H 4.431013 6.046172 5.377738 6.938465 6.487364 37 Br 2.620914 3.462527 3.896660 4.792086 5.492651 11 12 13 14 15 11 H 0.000000 12 C 2.161334 0.000000 13 H 3.067148 1.099461 0.000000 14 C 2.775345 1.532220 2.162727 0.000000 15 H 3.129780 2.182686 2.529816 1.097247 0.000000 16 H 2.596952 2.182527 3.082749 1.097213 1.769874 17 H 3.785829 2.186301 2.504903 1.096348 1.771214 18 H 2.521351 1.099428 1.756877 2.163437 3.083438 19 H 2.513704 2.806763 3.142815 4.227061 4.793766 20 H 3.145665 4.225735 4.400538 5.255555 5.184756 21 H 2.577191 4.235060 4.761335 5.242928 5.451404 22 H 5.407527 6.491346 6.538704 7.614452 7.532862 23 O 5.767702 6.765428 6.737565 7.716342 7.432236 24 C 6.826237 7.513720 7.297071 8.502324 8.163533 25 C 8.078397 8.880063 8.688641 9.935242 9.650844 26 H 8.966888 9.600007 9.306452 10.660818 10.340707 27 H 8.012190 8.847440 8.688556 10.010720 9.844908 28 H 8.392130 9.399900 9.305501 10.368641 10.045830 29 C 7.390823 7.986615 7.724981 8.764776 8.241709 30 H 6.768053 7.229131 6.942320 7.902693 7.310423 31 H 8.333625 8.754431 8.385656 9.546399 9.000093 32 H 7.721361 8.545444 8.395916 9.231548 8.673767 33 C 6.715768 6.991500 6.589878 8.110995 7.850497 34 H 5.998968 6.086990 5.627745 7.152277 6.853402 35 H 6.612306 6.916512 6.552093 8.171906 8.057406 36 H 7.708969 7.808562 7.297058 8.911437 8.612057 37 Br 4.826869 5.671400 5.961657 7.039310 7.575170 16 17 18 19 20 16 H 0.000000 17 H 1.771296 0.000000 18 H 2.528258 2.507941 0.000000 19 H 4.438036 4.911826 2.569853 0.000000 20 H 5.491489 6.229546 4.751381 3.068283 0.000000 21 H 5.174127 6.228352 4.439046 2.535092 1.760863 22 H 7.850290 8.559349 6.895314 4.738344 2.376242 23 O 8.012382 8.675442 7.363998 5.543729 2.684709 24 C 8.934188 9.385547 8.140493 6.377707 3.734097 25 C 10.321674 10.828191 9.419223 7.427590 4.934829 26 H 11.122341 11.506458 10.158391 8.232379 5.834025 27 H 10.366736 10.893913 9.267810 7.088861 4.900548 28 H 10.668010 11.315263 9.965125 7.977950 5.303997 29 C 9.233215 9.632432 8.764244 7.344953 4.537495 30 H 8.410492 8.744910 8.081350 6.934055 4.181663 31 H 10.090054 10.354965 9.534772 8.153161 5.490556 32 H 9.598917 10.154764 9.338017 7.902097 4.931641 33 C 8.687402 8.877285 7.557910 5.863708 3.787509 34 H 7.788517 7.887047 6.725137 5.302681 3.325059 35 H 8.712997 8.923790 7.335043 5.398884 3.722627 36 H 9.560203 9.613287 8.385009 6.791353 4.859148 37 Br 7.086219 7.745692 5.328797 2.871191 4.085889 21 22 23 24 25 21 H 0.000000 22 H 3.226574 0.000000 23 O 3.980619 1.419443 0.000000 24 C 5.186472 2.356698 1.386879 0.000000 25 C 6.129440 2.944698 2.423472 1.552285 0.000000 26 H 7.120426 3.954082 3.386367 2.227108 1.099629 27 H 5.877725 2.668189 2.718434 2.188828 1.097523 28 H 6.374250 3.298830 2.661410 2.180400 1.097441 29 C 6.120863 3.698294 2.385185 1.549606 2.516343 30 H 5.856723 3.962688 2.654432 2.182473 3.478474 31 H 7.110964 4.555967 3.356460 2.222187 2.775219 32 H 6.368812 4.001416 2.628938 2.180490 2.769483 33 C 5.316355 2.842267 2.435837 1.552563 2.522144 34 H 4.980210 3.152740 2.690031 2.184329 3.482484 35 H 5.009990 2.554734 2.731262 2.191700 2.771050 36 H 6.403064 3.871983 3.393333 2.223575 2.793094 37 Br 3.161769 4.295419 5.609116 6.424058 6.909714 26 27 28 29 30 26 H 0.000000 27 H 1.776563 0.000000 28 H 1.779999 1.771715 0.000000 29 C 2.778215 3.480279 2.767851 0.000000 30 H 3.790449 4.332241 3.774636 1.097621 0.000000 31 H 2.583530 3.787258 3.129928 1.099568 1.780372 32 H 3.131954 3.778433 2.567647 1.097499 1.771493 33 C 2.801448 2.765962 3.480343 2.516097 2.754245 34 H 3.813245 3.771447 4.328126 2.765997 2.549266 35 H 3.148741 2.561453 3.772233 3.481638 3.767402 36 H 2.623011 3.134893 3.807133 2.777238 3.110282 37 Br 7.752498 6.200859 7.393959 7.781653 7.774160 31 32 33 34 35 31 H 0.000000 32 H 1.780458 0.000000 33 C 2.791586 3.477159 0.000000 34 H 3.149097 3.765155 1.097221 0.000000 35 H 3.801143 4.333042 1.097269 1.772603 0.000000 36 H 2.600945 3.795709 1.099589 1.778039 1.774412 37 Br 8.556485 8.232954 6.083047 6.032768 5.248949 36 37 36 H 0.000000 37 Br 6.991452 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.741074 0.146863 -0.606715 2 6 0 -0.002622 -1.035818 -0.020913 3 6 0 1.156517 -1.513989 -0.730109 4 1 0 1.649669 -2.372711 -0.266222 5 1 0 0.983738 -1.695125 -1.797271 6 1 0 0.103726 -0.995053 1.062059 7 6 0 -1.854834 0.745411 0.257637 8 1 0 -1.440420 1.021392 1.239018 9 6 0 -2.509158 1.977746 -0.379087 10 1 0 -1.739735 2.736091 -0.588307 11 1 0 -2.935305 1.699721 -1.354919 12 6 0 -3.608318 2.600746 0.490771 13 1 0 -3.178252 2.898126 1.457944 14 6 0 -4.282588 3.812260 -0.161375 15 1 0 -3.553977 4.605550 -0.370581 16 1 0 -4.754106 3.537580 -1.113267 17 1 0 -5.059727 4.235768 0.485676 18 1 0 -4.365988 1.836784 0.716692 19 1 0 -2.613679 -0.023500 0.446684 20 1 0 0.049269 0.898630 -0.766885 21 1 0 -1.123026 -0.115943 -1.601754 22 1 0 1.952662 -0.522985 -0.715617 23 8 0 2.719418 0.656331 -0.905661 24 6 0 3.689944 0.866393 0.062527 25 6 0 4.796895 -0.218986 -0.016209 26 1 0 5.614734 -0.054734 0.700272 27 1 0 4.369973 -1.210779 0.180364 28 1 0 5.224134 -0.235180 -1.026942 29 6 0 4.341797 2.249997 -0.186479 30 1 0 3.582042 3.038949 -0.115078 31 1 0 5.145200 2.479936 0.528169 32 1 0 4.762301 2.284682 -1.199632 33 6 0 3.087976 0.858615 1.493620 34 1 0 2.301124 1.619384 1.570995 35 1 0 2.633842 -0.115933 1.712750 36 1 0 3.836903 1.062099 2.272592 37 35 0 -1.647076 -2.708537 0.130472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4226597 0.2511433 0.1667347 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.2570319772 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999985 -0.004537 0.000254 0.003130 Ang= -0.63 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21724443. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 896. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 2689 2468. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 896. Iteration 1 A^-1*A deviation from orthogonality is 5.58D-15 for 1993 1964. Error on total polarization charges = 0.01068 SCF Done: E(RB3LYP) = -3080.64492541 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0068 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 -0.000131410 -0.000158437 -0.000067601 2 6 -0.000141007 0.000119214 -0.000047572 3 6 0.000068119 -0.000044398 0.000141574 4 1 -0.000038082 0.000025344 0.000011728 5 1 0.000004398 0.000020092 -0.000058340 6 1 0.000029518 0.000047347 0.000062063 7 6 0.000146399 -0.000002786 -0.000012496 8 1 0.000089089 0.000067911 -0.000003228 9 6 -0.000020993 0.000035947 0.000030085 10 1 0.000000313 -0.000026162 -0.000048849 11 1 0.000025985 0.000012708 0.000054629 12 6 -0.000064593 -0.000008151 -0.000047168 13 1 -0.000032430 -0.000038643 0.000047858 14 6 -0.000006172 0.000042876 -0.000020068 15 1 0.000002880 -0.000003119 0.000002058 16 1 -0.000002010 0.000000340 -0.000013530 17 1 0.000000011 -0.000005888 -0.000001474 18 1 0.000009057 -0.000019909 -0.000072355 19 1 0.000109123 -0.000030620 -0.000057597 20 1 -0.000090068 0.000062205 0.000071742 21 1 0.000064427 0.000055402 -0.000061530 22 1 0.000097943 0.000059914 0.000068535 23 8 0.000008304 0.000012230 -0.000448602 24 6 -0.000057241 0.000031893 0.000154431 25 6 -0.000010731 -0.000073231 0.000015099 26 1 -0.000010106 -0.000005121 0.000016457 27 1 -0.000038856 -0.000008031 -0.000065687 28 1 0.000062806 -0.000059196 0.000087267 29 6 -0.000083159 -0.000112059 -0.000000452 30 1 -0.000007800 -0.000050576 0.000015384 31 1 -0.000133497 -0.000017217 -0.000034593 32 1 -0.000101608 0.000078849 0.000126856 33 6 0.000205677 0.000163575 0.000276178 34 1 0.000055824 -0.000148720 -0.000202696 35 1 0.000019994 0.000004657 -0.000039325 36 1 -0.000005261 -0.000011170 -0.000034450 37 35 -0.000024840 -0.000017071 0.000155665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448602 RMS 0.000085919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001080360 RMS 0.000105283 Search for a saddle point. Step number 13 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03698 0.00073 0.00105 0.00221 0.00271 Eigenvalues --- 0.00343 0.00377 0.00393 0.00417 0.00554 Eigenvalues --- 0.00756 0.01016 0.01413 0.01782 0.02400 Eigenvalues --- 0.02833 0.03346 0.03452 0.03774 0.03990 Eigenvalues --- 0.04190 0.04259 0.04344 0.04367 0.04400 Eigenvalues --- 0.04532 0.04547 0.04594 0.04648 0.04673 Eigenvalues --- 0.04700 0.04727 0.04878 0.04906 0.04940 Eigenvalues --- 0.05298 0.05532 0.05793 0.06118 0.06289 Eigenvalues --- 0.06809 0.07104 0.07249 0.07547 0.08032 Eigenvalues --- 0.08554 0.08990 0.09779 0.10296 0.10937 Eigenvalues --- 0.11484 0.11651 0.11920 0.11959 0.12081 Eigenvalues --- 0.12418 0.12791 0.13127 0.13350 0.13803 Eigenvalues --- 0.13956 0.14270 0.14309 0.14701 0.15157 Eigenvalues --- 0.17044 0.17560 0.17988 0.19236 0.19446 Eigenvalues --- 0.22425 0.24185 0.24376 0.24983 0.25877 Eigenvalues --- 0.27541 0.31647 0.32625 0.32739 0.32826 Eigenvalues --- 0.32984 0.33038 0.33108 0.33276 0.33333 Eigenvalues --- 0.33383 0.33750 0.33901 0.33982 0.34035 Eigenvalues --- 0.34138 0.34227 0.34251 0.34357 0.34681 Eigenvalues --- 0.34808 0.34819 0.35189 0.35239 0.35408 Eigenvalues --- 0.35499 0.36414 0.39018 0.39571 0.40147 Eigenvectors required to have negative eigenvalues: R24 R7 R10 A70 A44 1 0.70617 -0.44775 -0.39582 -0.12236 0.11889 R5 D20 D22 A18 A43 1 0.11713 -0.10940 0.08969 0.07795 -0.07157 RFO step: Lambda0=3.368412434D-07 Lambda=-6.28662534D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02886988 RMS(Int)= 0.00049138 Iteration 2 RMS(Cart)= 0.00082145 RMS(Int)= 0.00004501 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00004501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85793 0.00003 0.00000 0.00013 0.00014 2.85807 R2 2.89432 -0.00017 0.00000 -0.00048 -0.00053 2.89379 R3 2.08337 -0.00002 0.00000 0.00040 0.00040 2.08377 R4 2.07445 0.00000 0.00000 0.00008 0.00008 2.07453 R5 2.72226 0.00006 0.00000 0.00125 0.00125 2.72352 R6 2.05781 0.00003 0.00000 0.00008 0.00008 2.05788 R7 4.44192 0.00003 0.00000 -0.00377 -0.00375 4.43816 R8 2.06646 0.00002 0.00000 0.00007 0.00007 2.06653 R9 2.07138 0.00000 0.00000 0.00006 0.00006 2.07145 R10 2.40237 -0.00007 0.00000 -0.00096 -0.00096 2.40141 R11 2.07957 0.00002 0.00000 -0.00001 -0.00001 2.07956 R12 2.89825 0.00005 0.00000 0.00022 0.00022 2.89848 R13 2.07251 0.00001 0.00000 -0.00015 -0.00017 2.07234 R14 2.07945 -0.00000 0.00000 -0.00001 -0.00001 2.07944 R15 2.07969 -0.00001 0.00000 -0.00000 -0.00000 2.07968 R16 2.89870 0.00014 0.00000 0.00006 0.00006 2.89876 R17 2.07768 -0.00000 0.00000 0.00003 0.00003 2.07771 R18 2.89548 0.00002 0.00000 0.00009 0.00009 2.89557 R19 2.07762 -0.00002 0.00000 -0.00006 -0.00006 2.07756 R20 2.07350 -0.00000 0.00000 -0.00006 -0.00006 2.07343 R21 2.07343 0.00000 0.00000 0.00004 0.00004 2.07348 R22 2.07180 0.00000 0.00000 -0.00000 -0.00000 2.07179 R23 5.42576 0.00009 0.00000 0.01430 0.01432 5.44008 R24 2.68236 -0.00007 0.00000 0.00269 0.00269 2.68505 R25 2.62082 -0.00010 0.00000 0.00064 0.00064 2.62146 R26 2.93339 0.00003 0.00000 -0.00037 -0.00037 2.93302 R27 2.92833 -0.00023 0.00000 -0.00170 -0.00170 2.92663 R28 2.93392 -0.00029 0.00000 -0.00096 -0.00096 2.93296 R29 2.07800 -0.00000 0.00000 0.00006 0.00006 2.07805 R30 2.07402 -0.00003 0.00000 0.00001 0.00001 2.07402 R31 2.07386 0.00006 0.00000 0.00009 0.00009 2.07396 R32 2.07420 -0.00000 0.00000 -0.00052 -0.00052 2.07368 R33 2.07788 -0.00002 0.00000 -0.00002 -0.00002 2.07786 R34 2.07397 -0.00013 0.00000 -0.00053 -0.00053 2.07345 R35 2.07345 0.00015 0.00000 0.00065 0.00065 2.07410 R36 2.07354 -0.00004 0.00000 -0.00036 -0.00036 2.07318 R37 2.07792 -0.00002 0.00000 -0.00027 -0.00027 2.07765 A1 2.02872 0.00002 0.00000 0.00338 0.00319 2.03191 A2 1.81263 -0.00004 0.00000 -0.00313 -0.00311 1.80952 A3 1.91110 0.00002 0.00000 0.00029 0.00039 1.91149 A4 1.91432 -0.00002 0.00000 -0.00043 -0.00032 1.91401 A5 1.93059 0.00000 0.00000 0.00008 0.00007 1.93066 A6 1.85562 0.00001 0.00000 -0.00071 -0.00073 1.85489 A7 2.05079 -0.00005 0.00000 -0.00218 -0.00217 2.04863 A8 1.98628 0.00002 0.00000 -0.00005 -0.00006 1.98622 A9 1.81300 0.00006 0.00000 0.00500 0.00495 1.81795 A10 2.00805 0.00001 0.00000 0.00002 0.00002 2.00806 A11 1.93738 -0.00002 0.00000 -0.00226 -0.00218 1.93520 A12 1.60171 -0.00001 0.00000 0.00069 0.00064 1.60235 A13 1.99840 -0.00001 0.00000 -0.00043 -0.00043 1.99797 A14 1.99031 0.00006 0.00000 -0.00151 -0.00151 1.98880 A15 1.81270 -0.00016 0.00000 0.00085 0.00085 1.81355 A16 1.93298 0.00001 0.00000 0.00002 0.00002 1.93300 A17 1.90169 0.00008 0.00000 0.00171 0.00171 1.90340 A18 1.81175 0.00001 0.00000 -0.00036 -0.00036 1.81139 A19 1.90439 -0.00003 0.00000 -0.00012 -0.00012 1.90426 A20 1.97138 0.00008 0.00000 -0.00017 -0.00003 1.97135 A21 1.90333 -0.00007 0.00000 0.00049 0.00028 1.90362 A22 1.90645 -0.00004 0.00000 0.00019 0.00014 1.90659 A23 1.85737 0.00003 0.00000 0.00008 0.00015 1.85752 A24 1.91740 0.00003 0.00000 -0.00046 -0.00041 1.91699 A25 1.91173 -0.00003 0.00000 0.00005 0.00005 1.91177 A26 1.90745 -0.00004 0.00000 -0.00044 -0.00044 1.90701 A27 1.97864 0.00010 0.00000 0.00070 0.00070 1.97934 A28 1.85070 0.00001 0.00000 -0.00032 -0.00032 1.85038 A29 1.90600 -0.00003 0.00000 0.00029 0.00029 1.90629 A30 1.90494 -0.00001 0.00000 -0.00035 -0.00035 1.90460 A31 1.90541 -0.00000 0.00000 0.00028 0.00028 1.90570 A32 1.97698 0.00002 0.00000 -0.00012 -0.00012 1.97686 A33 1.90512 0.00002 0.00000 0.00016 0.00016 1.90528 A34 1.90994 -0.00001 0.00000 0.00027 0.00027 1.91022 A35 1.85121 -0.00000 0.00000 -0.00021 -0.00021 1.85099 A36 1.91094 -0.00002 0.00000 -0.00039 -0.00039 1.91055 A37 1.93970 -0.00000 0.00000 -0.00005 -0.00005 1.93965 A38 1.93951 0.00001 0.00000 0.00022 0.00022 1.93973 A39 1.94569 -0.00000 0.00000 -0.00011 -0.00011 1.94558 A40 1.87648 -0.00001 0.00000 -0.00004 -0.00004 1.87644 A41 1.87963 0.00000 0.00000 0.00020 0.00020 1.87983 A42 1.87979 -0.00001 0.00000 -0.00022 -0.00022 1.87957 A43 1.98637 0.00007 0.00000 -0.01036 -0.01068 1.97570 A44 1.99368 -0.00108 0.00000 -0.01572 -0.01572 1.97796 A45 1.93661 -0.00006 0.00000 -0.00137 -0.00137 1.93525 A46 1.89382 0.00004 0.00000 -0.00031 -0.00031 1.89351 A47 1.95131 -0.00003 0.00000 0.00095 0.00095 1.95226 A48 1.89250 0.00020 0.00000 0.00424 0.00424 1.89674 A49 1.89625 0.00002 0.00000 -0.00033 -0.00032 1.89593 A50 1.89198 -0.00018 0.00000 -0.00311 -0.00311 1.88887 A51 1.97456 0.00002 0.00000 0.00097 0.00097 1.97552 A52 1.92344 -0.00014 0.00000 -0.00176 -0.00176 1.92168 A53 1.91203 0.00014 0.00000 0.00077 0.00077 1.91280 A54 1.88345 0.00004 0.00000 -0.00026 -0.00026 1.88319 A55 1.88888 -0.00003 0.00000 0.00103 0.00103 1.88991 A56 1.87869 -0.00003 0.00000 -0.00079 -0.00079 1.87790 A57 1.91788 -0.00007 0.00000 -0.00379 -0.00379 1.91410 A58 1.97103 -0.00001 0.00000 -0.00008 -0.00008 1.97095 A59 1.91530 0.00000 0.00000 0.00271 0.00271 1.91801 A60 1.88931 0.00001 0.00000 -0.00021 -0.00022 1.88909 A61 1.87816 0.00005 0.00000 0.00132 0.00132 1.87948 A62 1.88960 0.00002 0.00000 0.00015 0.00015 1.88974 A63 1.91727 -0.00029 0.00000 -0.00264 -0.00264 1.91463 A64 1.92730 0.00001 0.00000 0.00079 0.00079 1.92809 A65 1.96925 0.00007 0.00000 0.00004 0.00004 1.96929 A66 1.88066 0.00008 0.00000 0.00017 0.00017 1.88083 A67 1.88617 0.00012 0.00000 0.00066 0.00065 1.88682 A68 1.88050 0.00002 0.00000 0.00104 0.00104 1.88154 A69 1.13419 -0.00007 0.00000 0.00460 0.00442 1.13861 A70 3.07766 -0.00009 0.00000 -0.00348 -0.00348 3.07418 A71 3.31464 -0.00039 0.00000 -0.00992 -0.00992 3.30472 D1 -3.00805 -0.00000 0.00000 -0.01404 -0.01411 -3.02216 D2 -0.58698 -0.00002 0.00000 -0.01682 -0.01688 -0.60385 D3 1.12812 0.00001 0.00000 -0.01364 -0.01378 1.11433 D4 -0.90402 -0.00004 0.00000 -0.01488 -0.01490 -0.91892 D5 1.51705 -0.00006 0.00000 -0.01766 -0.01767 1.49938 D6 -3.05104 -0.00003 0.00000 -0.01448 -0.01458 -3.06562 D7 1.07214 -0.00004 0.00000 -0.01711 -0.01710 1.05504 D8 -2.78997 -0.00005 0.00000 -0.01988 -0.01987 -2.80984 D9 -1.07487 -0.00002 0.00000 -0.01671 -0.01678 -1.09165 D10 0.97166 -0.00001 0.00000 -0.02399 -0.02403 0.94763 D11 3.09556 -0.00003 0.00000 -0.02394 -0.02396 3.07160 D12 -1.05049 0.00001 0.00000 -0.02429 -0.02430 -1.07479 D13 -1.07697 0.00004 0.00000 -0.02184 -0.02187 -1.09884 D14 1.04693 0.00002 0.00000 -0.02179 -0.02179 1.02513 D15 -3.09912 0.00006 0.00000 -0.02214 -0.02213 -3.12126 D16 -3.11835 0.00003 0.00000 -0.02076 -0.02082 -3.13917 D17 -0.99445 0.00001 0.00000 -0.02071 -0.02075 -1.01519 D18 1.14269 0.00006 0.00000 -0.02106 -0.02109 1.12160 D19 -3.13696 -0.00005 0.00000 -0.00564 -0.00565 3.14058 D20 -0.88513 0.00001 0.00000 -0.00746 -0.00746 -0.89259 D21 1.07456 -0.00004 0.00000 -0.00806 -0.00807 1.06649 D22 0.73391 -0.00004 0.00000 -0.00279 -0.00280 0.73111 D23 2.98574 0.00002 0.00000 -0.00460 -0.00461 2.98113 D24 -1.33776 -0.00003 0.00000 -0.00521 -0.00521 -1.34297 D25 -1.05462 -0.00002 0.00000 -0.00236 -0.00235 -1.05697 D26 1.19721 0.00004 0.00000 -0.00417 -0.00416 1.19305 D27 -3.12628 -0.00001 0.00000 -0.00478 -0.00477 -3.13105 D28 -0.54648 0.00004 0.00000 0.01970 0.01971 -0.52677 D29 -2.76625 0.00008 0.00000 0.02039 0.02037 -2.74588 D30 1.46174 0.00008 0.00000 0.02059 0.02058 1.48232 D31 1.63702 -0.00017 0.00000 0.01352 0.01352 1.65055 D32 -0.54029 0.00003 0.00000 0.01561 0.01561 -0.52468 D33 -2.59323 -0.00010 0.00000 0.01288 0.01288 -2.58034 D34 -0.98909 -0.00000 0.00000 -0.00561 -0.00567 -0.99476 D35 1.03146 -0.00003 0.00000 -0.00622 -0.00628 1.02518 D36 -3.12265 -0.00001 0.00000 -0.00650 -0.00657 -3.12922 D37 1.13365 -0.00002 0.00000 -0.00574 -0.00575 1.12790 D38 -3.12899 -0.00005 0.00000 -0.00635 -0.00636 -3.13535 D39 -0.99991 -0.00002 0.00000 -0.00663 -0.00664 -1.00656 D40 -3.11834 0.00001 0.00000 -0.00580 -0.00572 -3.12406 D41 -1.09780 -0.00002 0.00000 -0.00640 -0.00633 -1.10412 D42 1.03128 0.00000 0.00000 -0.00669 -0.00661 1.02467 D43 0.37643 0.00004 0.00000 0.03742 0.03730 0.41373 D44 -1.67565 0.00010 0.00000 0.03726 0.03722 -1.63843 D45 2.54571 0.00012 0.00000 0.03723 0.03718 2.58288 D46 1.03184 -0.00004 0.00000 -0.02433 -0.02433 1.00751 D47 -3.11846 -0.00004 0.00000 -0.02385 -0.02385 3.14088 D48 -0.98450 -0.00004 0.00000 -0.02432 -0.02432 -1.00882 D49 -1.10491 -0.00005 0.00000 -0.02508 -0.02508 -1.12999 D50 1.02798 -0.00004 0.00000 -0.02461 -0.02461 1.00338 D51 -3.12125 -0.00005 0.00000 -0.02507 -0.02507 3.13687 D52 -3.12087 -0.00003 0.00000 -0.02467 -0.02467 3.13765 D53 -0.98798 -0.00003 0.00000 -0.02419 -0.02419 -1.01217 D54 1.14597 -0.00003 0.00000 -0.02465 -0.02465 1.12132 D55 -1.04130 0.00001 0.00000 -0.00023 -0.00023 -1.04154 D56 1.04765 0.00001 0.00000 -0.00018 -0.00018 1.04747 D57 -3.13838 0.00000 0.00000 -0.00038 -0.00038 -3.13876 D58 1.08906 0.00001 0.00000 0.00025 0.00025 1.08931 D59 -3.10517 0.00001 0.00000 0.00030 0.00030 -3.10487 D60 -1.00801 0.00001 0.00000 0.00010 0.00010 -1.00792 D61 3.11117 -0.00001 0.00000 -0.00007 -0.00007 3.11110 D62 -1.08306 -0.00001 0.00000 -0.00002 -0.00002 -1.08308 D63 1.01410 -0.00001 0.00000 -0.00022 -0.00022 1.01388 D64 0.11725 -0.00004 0.00000 -0.03830 -0.03815 0.07910 D65 1.16555 -0.00011 0.00000 -0.00772 -0.00772 1.15783 D66 -3.04016 0.00013 0.00000 -0.00352 -0.00352 -3.04368 D67 -0.95445 -0.00008 0.00000 -0.00700 -0.00700 -0.96144 D68 3.08590 0.00009 0.00000 -0.01146 -0.01146 3.07444 D69 -1.08705 0.00005 0.00000 -0.01241 -0.01241 -1.09946 D70 0.97687 0.00002 0.00000 -0.01397 -0.01397 0.96290 D71 1.00763 -0.00005 0.00000 -0.01292 -0.01292 0.99471 D72 3.11786 -0.00009 0.00000 -0.01386 -0.01386 3.10399 D73 -1.10141 -0.00013 0.00000 -0.01543 -0.01543 -1.11683 D74 -1.04529 0.00004 0.00000 -0.01139 -0.01139 -1.05669 D75 1.06493 -0.00000 0.00000 -0.01234 -0.01234 1.05260 D76 3.12885 -0.00004 0.00000 -0.01390 -0.01390 3.11495 D77 1.05725 -0.00010 0.00000 -0.02343 -0.02344 1.03382 D78 -3.11456 -0.00014 0.00000 -0.02645 -0.02645 -3.14101 D79 -1.00466 -0.00012 0.00000 -0.02440 -0.02440 -1.02906 D80 -3.12090 -0.00002 0.00000 -0.02277 -0.02277 3.13951 D81 -1.00953 -0.00006 0.00000 -0.02579 -0.02579 -1.03532 D82 1.10038 -0.00005 0.00000 -0.02374 -0.02374 1.07664 D83 -1.06524 0.00002 0.00000 -0.02254 -0.02254 -1.08779 D84 1.04613 -0.00003 0.00000 -0.02556 -0.02556 1.02057 D85 -3.12715 -0.00001 0.00000 -0.02351 -0.02351 3.13253 D86 -0.99746 0.00005 0.00000 -0.01294 -0.01294 -1.01039 D87 1.07445 -0.00003 0.00000 -0.01388 -0.01388 1.06057 D88 -3.10318 0.00005 0.00000 -0.01195 -0.01195 -3.11513 D89 -3.14060 0.00012 0.00000 -0.01161 -0.01161 3.13098 D90 -1.06869 0.00005 0.00000 -0.01255 -0.01255 -1.08125 D91 1.03687 0.00013 0.00000 -0.01062 -0.01062 1.02625 D92 1.08933 -0.00003 0.00000 -0.01476 -0.01476 1.07457 D93 -3.12195 -0.00011 0.00000 -0.01570 -0.01570 -3.13765 D94 -1.01639 -0.00003 0.00000 -0.01377 -0.01377 -1.03016 Item Value Threshold Converged? Maximum Force 0.001080 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.120467 0.001800 NO RMS Displacement 0.028808 0.001200 NO Predicted change in Energy=-3.221362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037611 -0.305231 0.206420 2 6 0 0.155638 -0.089233 1.698684 3 6 0 1.472768 0.153266 2.231118 4 1 0 1.503118 0.303840 3.313837 5 1 0 2.221142 -0.584998 1.920513 6 1 0 -0.632682 0.535472 2.116036 7 6 0 -1.382720 -0.399217 -0.358199 8 1 0 -1.951034 0.492671 -0.053962 9 6 0 -1.411820 -0.519887 -1.886977 10 1 0 -0.884750 0.336506 -2.333798 11 1 0 -0.848976 -1.415291 -2.191288 12 6 0 -2.830484 -0.597401 -2.465260 13 1 0 -3.395030 0.294797 -2.158463 14 6 0 -2.855785 -0.716864 -3.992654 15 1 0 -2.365979 0.143896 -4.464948 16 1 0 -2.330817 -1.620259 -4.327639 17 1 0 -3.882313 -0.767190 -4.374339 18 1 0 -3.354543 -1.456142 -2.021864 19 1 0 -1.891318 -1.259792 0.092745 20 1 0 0.551329 0.569847 -0.225143 21 1 0 0.628352 -1.183452 -0.084958 22 1 0 1.843895 1.222315 1.652968 23 8 0 2.326602 2.272914 0.827073 24 6 0 2.140345 3.533128 1.376204 25 6 0 3.004242 3.713439 2.652975 26 1 0 2.937084 4.723669 3.082128 27 1 0 2.691573 2.997869 3.424183 28 1 0 4.056410 3.508667 2.417405 29 6 0 2.571503 4.592505 0.332020 30 1 0 1.971440 4.478167 -0.579584 31 1 0 2.453649 5.623899 0.694452 32 1 0 3.623619 4.441651 0.059645 33 6 0 0.654208 3.789752 1.742829 34 1 0 0.027794 3.677300 0.848619 35 1 0 0.310758 3.059541 2.486077 36 1 0 0.483910 4.794620 2.155164 37 35 0 -0.782132 -2.027844 2.635795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512427 0.000000 3 C 2.523746 1.441223 0.000000 4 H 3.489229 2.139844 1.093561 0.000000 5 H 2.790016 2.135720 1.096163 1.801928 0.000000 6 H 2.191508 1.088985 2.142952 2.459679 3.072132 7 C 1.531329 2.587161 3.894048 4.722945 4.267888 8 H 2.158508 2.801508 4.130279 4.827929 4.739934 9 C 2.555237 3.936921 5.072739 6.018626 5.263044 10 H 2.777640 4.186236 5.141004 6.131784 5.347420 11 H 2.786983 4.230787 5.235316 6.228496 5.198261 12 C 3.930549 5.149135 6.413848 7.279445 6.689850 13 H 4.211381 5.256643 6.556211 7.344250 6.996676 14 C 5.115995 6.469460 7.630782 8.568938 7.794750 15 H 5.272631 6.663576 7.718378 8.689361 7.896016 16 H 5.281709 6.696497 7.786523 8.763184 7.799456 17 H 6.046698 7.324362 8.553139 9.447646 8.769864 18 H 4.218597 5.294553 6.631816 7.427255 6.884003 19 H 2.155198 2.852942 4.229237 4.933820 4.550650 20 H 1.102685 2.071730 2.656277 3.674377 2.953944 21 H 1.097792 2.145263 2.804293 3.811701 2.630027 22 H 2.772825 2.138331 1.270771 1.928267 1.865550 23 O 3.503073 3.324534 2.682029 3.277099 3.061763 24 C 4.530219 4.143012 3.549649 3.819527 4.154728 25 C 5.562036 4.846187 3.898488 3.783580 4.430159 26 H 6.478154 5.728384 4.874118 4.652401 5.481229 27 H 5.320525 4.351840 3.316724 2.946590 3.913984 28 H 5.965318 5.355135 4.238942 4.194498 4.513669 29 C 5.515814 5.442687 4.951831 5.331541 5.427025 30 H 5.219042 5.417452 5.182035 5.727396 5.652298 31 H 6.421060 6.239328 5.766394 6.005641 6.333063 32 H 5.950957 5.936518 5.266089 5.675189 5.540484 33 C 4.416971 3.911144 3.759321 3.916669 4.650300 34 H 4.033989 3.863382 4.051921 4.431040 4.911915 35 H 4.073468 3.249435 3.140336 3.114611 4.153564 36 H 5.477706 4.916111 4.746132 4.748517 5.658032 37 Br 3.088889 2.348575 3.163159 3.334495 3.407798 6 7 8 9 10 6 H 0.000000 7 C 2.749190 0.000000 8 H 2.539444 1.100457 0.000000 9 C 4.212476 1.533808 2.162399 0.000000 10 H 4.461407 2.166161 2.521706 1.100391 0.000000 11 H 4.733424 2.162754 3.069693 1.100521 1.757948 12 C 5.205960 2.564177 2.788557 1.533959 2.162255 13 H 5.095079 2.787830 2.559922 2.161142 2.516741 14 C 6.620169 3.934473 4.218394 2.560803 2.783230 15 H 6.816671 4.257599 4.444167 2.827890 2.602486 16 H 7.003699 4.259846 4.782576 2.830585 3.145702 17 H 7.374415 4.744759 4.897218 3.514465 3.790426 18 H 5.338284 2.788002 3.104891 2.160773 3.067697 19 H 2.983429 1.096637 1.759607 2.167181 3.073997 20 H 2.623772 2.167333 2.509398 2.793415 2.561874 21 H 3.064194 2.175798 3.076294 2.801766 3.107577 22 H 2.611440 4.133425 4.224627 5.115286 4.911666 23 O 3.665719 4.722735 4.716318 5.398296 4.904444 24 C 4.150057 5.557291 5.294255 6.300250 5.756188 25 C 4.859526 6.725069 6.500432 7.617993 7.169090 26 H 5.587268 7.532631 7.185409 8.432073 7.948955 27 H 4.338815 6.515096 6.318806 7.577655 7.281984 28 H 5.560423 7.249805 7.161932 8.041050 7.553251 29 C 5.468915 6.405433 6.116450 6.850355 6.096376 30 H 5.439915 5.923537 5.616606 6.175457 5.328081 31 H 6.118695 7.218292 6.803739 7.704008 6.947787 32 H 6.132135 6.976534 6.832577 7.332247 6.550281 33 C 3.519334 5.109879 4.570174 6.001413 5.559873 34 H 3.451617 4.479281 3.856459 5.212711 4.703342 35 H 2.719914 4.787566 4.261023 5.907891 5.663511 36 H 4.403254 6.064425 5.414421 6.940942 6.472928 37 Br 2.619746 3.460799 3.867055 4.808940 5.504320 11 12 13 14 15 11 H 0.000000 12 C 2.161107 0.000000 13 H 3.067225 1.099479 0.000000 14 C 2.785679 1.532267 2.162984 0.000000 15 H 3.146727 2.182667 2.530136 1.097214 0.000000 16 H 2.608038 2.182742 3.083069 1.097237 1.769839 17 H 3.793004 2.186264 2.505069 1.096346 1.771315 18 H 2.511621 1.099397 1.756726 2.163170 3.083186 19 H 2.515445 2.804316 3.121832 4.232665 4.792515 20 H 3.125277 4.221049 4.403081 5.240057 5.164113 21 H 2.583190 4.239439 4.761538 5.256140 5.469203 22 H 5.383941 6.490069 6.544740 7.597398 7.504326 23 O 5.726924 6.758233 6.750070 7.682817 7.386374 24 C 6.793371 7.518461 7.322638 8.476342 8.118676 25 C 8.038535 8.878272 8.705615 9.906154 9.604465 26 H 8.934764 9.610003 9.336722 10.639985 10.298309 27 H 7.971511 8.837682 8.690182 9.979073 9.796039 28 H 8.339558 9.387733 9.316195 10.330654 9.996777 29 C 7.359373 7.996335 7.763524 8.737715 8.196325 30 H 6.729427 7.237103 6.985159 7.870166 7.259144 31 H 8.293674 8.752739 8.411034 9.506016 8.937486 32 H 7.705490 8.568701 8.448540 9.220308 8.649735 33 C 6.695470 7.007012 6.620507 8.094777 7.807067 34 H 5.995352 6.117567 5.674468 7.145742 6.815357 35 H 6.576234 6.910598 6.553504 8.140159 7.998915 36 H 7.696183 7.836289 7.341795 8.906497 8.577703 37 Br 4.866253 5.680025 5.933532 7.067888 7.592468 16 17 18 19 20 16 H 0.000000 17 H 1.771170 0.000000 18 H 2.528152 2.507455 0.000000 19 H 4.456781 4.915440 2.578983 0.000000 20 H 5.471180 6.217771 4.752754 3.068413 0.000000 21 H 5.191130 6.238442 4.437276 2.527082 1.760581 22 H 7.827906 8.548451 6.906684 4.748365 2.371443 23 O 7.963631 8.651447 7.368698 5.550685 2.675666 24 C 8.892835 9.371973 8.162933 6.393251 3.724287 25 C 10.278141 10.811282 9.434662 7.433325 4.917572 26 H 11.086066 11.500114 10.189474 8.249345 5.821006 27 H 10.326774 10.872377 9.276485 7.087246 4.877860 28 H 10.611229 11.288670 9.963868 7.969801 5.282548 29 C 9.183877 9.619141 8.788909 7.363654 4.535781 30 H 8.351535 8.728136 8.103228 6.949612 4.173405 31 H 10.029474 10.328750 9.551987 8.162475 5.477949 32 H 9.562966 10.155356 9.370773 7.932344 4.950852 33 C 8.661939 8.874992 7.600158 5.890703 3.775087 34 H 7.773084 7.894411 6.784696 5.350628 3.329161 35 H 8.677856 8.904550 7.358489 5.406831 3.688789 36 H 9.544637 9.624554 8.441167 6.822843 4.849650 37 Br 7.145206 7.768034 5.351442 2.878767 4.087919 21 22 23 24 25 21 H 0.000000 22 H 3.207125 0.000000 23 O 3.957565 1.420868 0.000000 24 C 5.164034 2.346132 1.387219 0.000000 25 C 6.092674 2.924400 2.422442 1.552088 0.000000 26 H 7.089060 3.936628 3.385877 2.227636 1.099658 27 H 5.835615 2.647330 2.720982 2.187367 1.097526 28 H 6.326878 3.272154 2.654897 2.180827 1.097490 29 C 6.108305 3.692221 2.384440 1.548708 2.519297 30 H 5.839733 3.949826 2.639690 2.178700 3.478639 31 H 7.090785 4.545822 3.356014 2.221321 2.790847 32 H 6.374505 4.008767 2.640950 2.181477 2.763925 33 C 5.298513 2.831106 2.436454 1.552054 2.521279 34 H 4.985895 3.157870 2.693934 2.182200 3.480840 35 H 4.971326 2.533767 2.726665 2.191687 2.776742 36 H 6.385637 3.855271 3.393868 2.223042 2.787264 37 Br 3.178830 4.292493 5.606445 6.407172 6.877445 26 27 28 29 30 26 H 0.000000 27 H 1.776419 0.000000 28 H 1.780724 1.771243 0.000000 29 C 2.777400 3.481200 2.780015 0.000000 30 H 3.794849 4.328975 3.777429 1.097347 0.000000 31 H 2.597137 3.795270 3.164114 1.099555 1.779999 32 H 3.112277 3.778007 2.572313 1.097221 1.771903 33 C 2.806679 2.757696 3.479805 2.512133 2.757285 34 H 3.814108 3.767077 4.326577 2.752258 2.541439 35 H 3.165784 2.559712 3.773108 3.478636 3.764126 36 H 2.623425 3.116488 3.805943 2.778984 3.129176 37 Br 7.721056 6.160030 7.356095 7.770667 7.762023 31 32 33 34 35 31 H 0.000000 32 H 1.780315 0.000000 33 C 2.775099 3.474979 0.000000 34 H 3.114127 3.759876 1.097566 0.000000 35 H 3.791811 4.332764 1.097079 1.772840 0.000000 36 H 2.588679 3.791248 1.099446 1.778624 1.774819 37 Br 8.531604 8.240240 6.058455 6.033129 5.205604 36 37 36 H 0.000000 37 Br 6.955564 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.744266 0.146485 -0.605727 2 6 0 0.001458 -1.031897 -0.020280 3 6 0 1.164727 -1.499518 -0.731096 4 1 0 1.667619 -2.351931 -0.265942 5 1 0 0.989692 -1.686135 -1.796980 6 1 0 0.108607 -0.990153 1.062617 7 6 0 -1.876368 0.727721 0.246023 8 1 0 -1.484320 0.979317 1.243020 9 6 0 -2.512724 1.976615 -0.376780 10 1 0 -1.737828 2.739630 -0.544726 11 1 0 -2.910640 1.723859 -1.371226 12 6 0 -3.636869 2.577735 0.476440 13 1 0 -3.241403 2.826912 1.471614 14 6 0 -4.269561 3.825668 -0.148225 15 1 0 -3.523228 4.616518 -0.294589 16 1 0 -4.707007 3.598978 -1.128624 17 1 0 -5.066075 4.232132 0.486069 18 1 0 -4.412785 1.816147 0.639566 19 1 0 -2.641502 -0.042845 0.399025 20 1 0 0.041056 0.907322 -0.748241 21 1 0 -1.108410 -0.111470 -1.608726 22 1 0 1.949546 -0.500087 -0.723552 23 8 0 2.703141 0.690322 -0.907634 24 6 0 3.675811 0.880364 0.063022 25 6 0 4.777183 -0.208670 -0.036778 26 1 0 5.603294 -0.055334 0.672642 27 1 0 4.346489 -1.199565 0.156076 28 1 0 5.193032 -0.219608 -1.052373 29 6 0 4.328036 2.267194 -0.160140 30 1 0 3.562140 3.050350 -0.095013 31 1 0 5.114924 2.493554 0.573746 32 1 0 4.769324 2.315131 -1.163565 33 6 0 3.077097 0.850263 1.494632 34 1 0 2.302490 1.622216 1.588029 35 1 0 2.607435 -0.120996 1.693771 36 1 0 3.830466 1.025871 2.275900 37 35 0 -1.622434 -2.721833 0.131029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4206465 0.2526542 0.1670345 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.8533599104 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.001590 0.000328 -0.001933 Ang= -0.29 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21789075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 1821 1001. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 9.71D-15 for 1998 1969. Error on total polarization charges = 0.01069 SCF Done: E(RB3LYP) = -3080.64494853 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0068 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 -0.000027439 -0.000094093 0.000041319 2 6 0.000002907 -0.000023634 -0.000019014 3 6 0.000076803 -0.000114853 -0.000080216 4 1 -0.000011781 0.000020225 -0.000017311 5 1 0.000023412 0.000008206 0.000013777 6 1 0.000028900 0.000049544 -0.000039621 7 6 0.000015925 -0.000080922 0.000037931 8 1 0.000040938 0.000044962 -0.000047493 9 6 0.000092646 -0.000040586 0.000038595 10 1 -0.000048534 0.000046516 0.000021305 11 1 0.000047351 0.000043685 -0.000046381 12 6 -0.000059886 -0.000037154 -0.000017750 13 1 0.000015790 0.000019868 -0.000040881 14 6 -0.000008749 -0.000030612 0.000001621 15 1 -0.000005262 0.000011440 0.000000455 16 1 0.000011020 0.000008900 0.000001609 17 1 -0.000000569 -0.000003679 -0.000003424 18 1 -0.000009446 0.000022498 0.000019695 19 1 0.000001093 0.000013828 0.000089936 20 1 -0.000069686 -0.000047289 0.000108511 21 1 0.000064537 0.000028983 -0.000048995 22 1 -0.000044181 -0.000152521 0.000070058 23 8 -0.000140194 -0.000003451 -0.000007193 24 6 0.000154227 -0.000025130 0.000076868 25 6 -0.000067602 0.000038309 0.000045366 26 1 0.000001308 0.000002049 -0.000014173 27 1 0.000056644 0.000077808 0.000021524 28 1 -0.000010043 0.000084493 -0.000019035 29 6 0.000040138 0.000165068 0.000152949 30 1 0.000022438 0.000040976 -0.000164247 31 1 0.000042793 0.000021759 0.000026954 32 1 0.000067732 0.000029759 -0.000041677 33 6 -0.000141304 -0.000119555 -0.000130261 34 1 -0.000095672 -0.000098035 0.000044309 35 1 0.000037941 0.000048694 0.000039892 36 1 -0.000040891 0.000036351 -0.000056749 37 35 -0.000063303 0.000007593 -0.000058253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165068 RMS 0.000061107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491709 RMS 0.000091875 Search for a saddle point. Step number 14 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03714 -0.00035 0.00080 0.00220 0.00275 Eigenvalues --- 0.00344 0.00385 0.00397 0.00440 0.00639 Eigenvalues --- 0.00786 0.01053 0.01416 0.01773 0.02408 Eigenvalues --- 0.02857 0.03372 0.03455 0.03774 0.03989 Eigenvalues --- 0.04192 0.04259 0.04344 0.04366 0.04399 Eigenvalues --- 0.04528 0.04546 0.04594 0.04648 0.04683 Eigenvalues --- 0.04699 0.04726 0.04879 0.04906 0.04940 Eigenvalues --- 0.05295 0.05535 0.05807 0.06132 0.06287 Eigenvalues --- 0.06809 0.07104 0.07250 0.07562 0.08033 Eigenvalues --- 0.08554 0.09007 0.09789 0.10294 0.10934 Eigenvalues --- 0.11484 0.11652 0.11918 0.11959 0.12088 Eigenvalues --- 0.12420 0.12736 0.13113 0.13344 0.13803 Eigenvalues --- 0.13948 0.14272 0.14310 0.14698 0.15157 Eigenvalues --- 0.17044 0.17559 0.17969 0.19234 0.19430 Eigenvalues --- 0.22424 0.24186 0.24375 0.24983 0.25878 Eigenvalues --- 0.27527 0.31645 0.32601 0.32739 0.32826 Eigenvalues --- 0.32984 0.33038 0.33108 0.33276 0.33330 Eigenvalues --- 0.33385 0.33749 0.33900 0.33981 0.34034 Eigenvalues --- 0.34138 0.34227 0.34251 0.34357 0.34681 Eigenvalues --- 0.34808 0.34818 0.35189 0.35238 0.35408 Eigenvalues --- 0.35499 0.36413 0.39019 0.39567 0.40152 Eigenvectors required to have negative eigenvalues: R24 R7 R10 A70 R5 1 -0.70622 0.44678 0.39481 0.12091 -0.11711 A44 D20 D22 A18 A43 1 -0.11555 0.11184 -0.08769 -0.07762 0.07361 RFO step: Lambda0=1.644032541D-06 Lambda=-3.96348027D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19940750 RMS(Int)= 0.01458224 Iteration 2 RMS(Cart)= 0.07214389 RMS(Int)= 0.00153591 Iteration 3 RMS(Cart)= 0.00290761 RMS(Int)= 0.00043147 Iteration 4 RMS(Cart)= 0.00000393 RMS(Int)= 0.00043146 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85807 -0.00009 0.00000 -0.00369 -0.00356 2.85452 R2 2.89379 -0.00000 0.00000 -0.00265 -0.00310 2.89069 R3 2.08377 -0.00011 0.00000 -0.00057 -0.00057 2.08321 R4 2.07453 0.00002 0.00000 0.00039 0.00039 2.07492 R5 2.72352 0.00004 0.00000 -0.00591 -0.00591 2.71761 R6 2.05788 -0.00001 0.00000 -0.00088 -0.00088 2.05701 R7 4.43816 0.00003 0.00000 0.03652 0.03686 4.47502 R8 2.06653 -0.00002 0.00000 -0.00021 -0.00021 2.06632 R9 2.07145 0.00001 0.00000 -0.00071 -0.00071 2.07074 R10 2.40141 0.00005 0.00000 0.02059 0.02059 2.42200 R11 2.07956 0.00001 0.00000 0.00057 0.00057 2.08013 R12 2.89848 0.00000 0.00000 0.00085 0.00085 2.89933 R13 2.07234 -0.00001 0.00000 -0.00050 -0.00084 2.07151 R14 2.07944 0.00000 0.00000 -0.00000 -0.00000 2.07943 R15 2.07968 -0.00000 0.00000 -0.00019 -0.00019 2.07949 R16 2.89876 0.00010 0.00000 0.00317 0.00317 2.90193 R17 2.07771 0.00001 0.00000 0.00003 0.00003 2.07775 R18 2.89557 -0.00001 0.00000 0.00040 0.00040 2.89597 R19 2.07756 -0.00001 0.00000 -0.00041 -0.00041 2.07715 R20 2.07343 0.00001 0.00000 -0.00000 -0.00000 2.07343 R21 2.07348 -0.00001 0.00000 -0.00007 -0.00007 2.07341 R22 2.07179 0.00001 0.00000 0.00009 0.00009 2.07188 R23 5.44008 -0.00009 0.00000 0.03505 0.03507 5.47515 R24 2.68505 0.00022 0.00000 -0.02623 -0.02623 2.65882 R25 2.62146 0.00019 0.00000 0.00514 0.00514 2.62660 R26 2.93302 0.00005 0.00000 -0.00134 -0.00134 2.93168 R27 2.92663 0.00024 0.00000 0.00125 0.00125 2.92789 R28 2.93296 0.00016 0.00000 0.00171 0.00171 2.93467 R29 2.07805 -0.00001 0.00000 -0.00014 -0.00014 2.07792 R30 2.07402 -0.00005 0.00000 0.00029 0.00029 2.07431 R31 2.07396 -0.00001 0.00000 0.00035 0.00035 2.07431 R32 2.07368 0.00012 0.00000 0.00265 0.00265 2.07633 R33 2.07786 0.00002 0.00000 -0.00024 -0.00024 2.07762 R34 2.07345 0.00008 0.00000 0.00009 0.00009 2.07353 R35 2.07410 0.00003 0.00000 0.00048 0.00048 2.07458 R36 2.07318 -0.00002 0.00000 -0.00140 -0.00140 2.07178 R37 2.07765 0.00002 0.00000 -0.00059 -0.00059 2.07706 A1 2.03191 -0.00003 0.00000 -0.00197 -0.00353 2.02838 A2 1.80952 -0.00007 0.00000 -0.01041 -0.01021 1.79931 A3 1.91149 0.00005 0.00000 0.01247 0.01322 1.92471 A4 1.91401 -0.00001 0.00000 -0.00229 -0.00141 1.91260 A5 1.93066 0.00005 0.00000 0.00336 0.00326 1.93392 A6 1.85489 -0.00001 0.00000 -0.00226 -0.00242 1.85246 A7 2.04863 0.00009 0.00000 0.00615 0.00610 2.05473 A8 1.98622 -0.00005 0.00000 -0.00345 -0.00345 1.98277 A9 1.81795 -0.00002 0.00000 0.00061 0.00019 1.81814 A10 2.00806 -0.00010 0.00000 -0.00158 -0.00152 2.00654 A11 1.93520 0.00005 0.00000 0.00805 0.00876 1.94396 A12 1.60235 0.00002 0.00000 -0.01284 -0.01331 1.58904 A13 1.99797 -0.00014 0.00000 -0.00140 -0.00142 1.99655 A14 1.98880 0.00024 0.00000 0.01091 0.01091 1.99971 A15 1.81355 -0.00020 0.00000 -0.00629 -0.00628 1.80727 A16 1.93300 -0.00002 0.00000 0.00518 0.00508 1.93808 A17 1.90340 0.00010 0.00000 -0.00649 -0.00654 1.89686 A18 1.81139 0.00003 0.00000 -0.00415 -0.00414 1.80725 A19 1.90426 -0.00002 0.00000 -0.00299 -0.00298 1.90128 A20 1.97135 0.00006 0.00000 0.00368 0.00500 1.97635 A21 1.90362 -0.00000 0.00000 -0.00236 -0.00456 1.89906 A22 1.90659 -0.00008 0.00000 -0.00597 -0.00645 1.90014 A23 1.85752 0.00001 0.00000 0.00236 0.00300 1.86052 A24 1.91699 0.00003 0.00000 0.00517 0.00584 1.92283 A25 1.91177 0.00001 0.00000 -0.00214 -0.00214 1.90963 A26 1.90701 0.00005 0.00000 0.00304 0.00304 1.91005 A27 1.97934 -0.00009 0.00000 0.00067 0.00067 1.98001 A28 1.85038 -0.00001 0.00000 -0.00112 -0.00112 1.84927 A29 1.90629 -0.00000 0.00000 -0.00127 -0.00127 1.90502 A30 1.90460 0.00004 0.00000 0.00070 0.00070 1.90530 A31 1.90570 -0.00001 0.00000 0.00058 0.00058 1.90627 A32 1.97686 0.00006 0.00000 0.00040 0.00040 1.97726 A33 1.90528 -0.00001 0.00000 0.00148 0.00148 1.90676 A34 1.91022 -0.00004 0.00000 -0.00139 -0.00139 1.90883 A35 1.85099 0.00001 0.00000 -0.00016 -0.00016 1.85084 A36 1.91055 -0.00000 0.00000 -0.00095 -0.00095 1.90961 A37 1.93965 -0.00001 0.00000 -0.00066 -0.00066 1.93899 A38 1.93973 0.00000 0.00000 0.00083 0.00083 1.94056 A39 1.94558 -0.00000 0.00000 -0.00027 -0.00027 1.94531 A40 1.87644 0.00001 0.00000 0.00001 0.00001 1.87645 A41 1.87983 -0.00000 0.00000 0.00014 0.00014 1.87997 A42 1.87957 0.00000 0.00000 -0.00005 -0.00005 1.87953 A43 1.97570 -0.00000 0.00000 -0.02970 -0.03305 1.94264 A44 1.97796 0.00049 0.00000 0.01482 0.01482 1.99278 A45 1.93525 0.00025 0.00000 -0.00494 -0.00493 1.93032 A46 1.89351 0.00007 0.00000 0.00617 0.00616 1.89967 A47 1.95226 -0.00028 0.00000 0.00461 0.00461 1.95687 A48 1.89674 -0.00032 0.00000 -0.00350 -0.00350 1.89325 A49 1.89593 0.00008 0.00000 -0.00023 -0.00023 1.89570 A50 1.88887 0.00019 0.00000 -0.00231 -0.00232 1.88655 A51 1.97552 -0.00004 0.00000 0.00075 0.00075 1.97627 A52 1.92168 0.00014 0.00000 0.00184 0.00184 1.92351 A53 1.91280 -0.00003 0.00000 -0.00319 -0.00319 1.90961 A54 1.88319 -0.00004 0.00000 0.00042 0.00042 1.88361 A55 1.88991 -0.00002 0.00000 0.00062 0.00062 1.89054 A56 1.87790 -0.00001 0.00000 -0.00047 -0.00047 1.87743 A57 1.91410 0.00017 0.00000 0.00696 0.00696 1.92105 A58 1.97095 -0.00003 0.00000 -0.00491 -0.00490 1.96605 A59 1.91801 0.00002 0.00000 0.00376 0.00375 1.92176 A60 1.88909 -0.00003 0.00000 0.00128 0.00129 1.89038 A61 1.87948 -0.00009 0.00000 -0.00274 -0.00277 1.87671 A62 1.88974 -0.00004 0.00000 -0.00447 -0.00447 1.88527 A63 1.91463 0.00011 0.00000 0.01022 0.01021 1.92484 A64 1.92809 -0.00006 0.00000 0.00222 0.00220 1.93030 A65 1.96929 0.00002 0.00000 -0.00578 -0.00577 1.96352 A66 1.88083 -0.00004 0.00000 -0.00252 -0.00255 1.87828 A67 1.88682 -0.00004 0.00000 -0.00340 -0.00338 1.88344 A68 1.88154 0.00000 0.00000 -0.00096 -0.00096 1.88058 A69 1.13861 -0.00001 0.00000 0.00786 0.00648 1.14509 A70 3.07418 -0.00012 0.00000 0.01928 0.01930 3.09348 A71 3.30472 0.00015 0.00000 0.01341 0.01342 3.31814 D1 -3.02216 0.00015 0.00000 -0.00604 -0.00666 -3.02882 D2 -0.60385 0.00004 0.00000 -0.00541 -0.00600 -0.60985 D3 1.11433 0.00004 0.00000 -0.02084 -0.02214 1.09219 D4 -0.91892 0.00007 0.00000 -0.01754 -0.01766 -0.93658 D5 1.49938 -0.00004 0.00000 -0.01691 -0.01700 1.48238 D6 -3.06562 -0.00004 0.00000 -0.03235 -0.03314 -3.09876 D7 1.05504 0.00005 0.00000 -0.02003 -0.02002 1.03502 D8 -2.80984 -0.00005 0.00000 -0.01940 -0.01936 -2.82920 D9 -1.09165 -0.00005 0.00000 -0.03483 -0.03550 -1.12716 D10 0.94763 -0.00005 0.00000 -0.10121 -0.10154 0.84609 D11 3.07160 -0.00013 0.00000 -0.10849 -0.10856 2.96305 D12 -1.07479 -0.00006 0.00000 -0.10107 -0.10097 -1.17576 D13 -1.09884 0.00006 0.00000 -0.08472 -0.08504 -1.18388 D14 1.02513 -0.00002 0.00000 -0.09200 -0.09206 0.93308 D15 -3.12126 0.00006 0.00000 -0.08459 -0.08447 3.07746 D16 -3.13917 0.00005 0.00000 -0.08257 -0.08315 3.06086 D17 -1.01519 -0.00003 0.00000 -0.08984 -0.09017 -1.10537 D18 1.12160 0.00004 0.00000 -0.08243 -0.08259 1.03901 D19 3.14058 -0.00013 0.00000 -0.01586 -0.01591 3.12467 D20 -0.89259 -0.00007 0.00000 0.00061 0.00058 -0.89201 D21 1.06649 -0.00005 0.00000 -0.00305 -0.00313 1.06337 D22 0.73111 -0.00004 0.00000 -0.01580 -0.01586 0.71525 D23 2.98113 0.00002 0.00000 0.00067 0.00063 2.98176 D24 -1.34297 0.00004 0.00000 -0.00299 -0.00307 -1.34605 D25 -1.05697 -0.00005 0.00000 -0.00402 -0.00391 -1.06087 D26 1.19305 0.00002 0.00000 0.01245 0.01258 1.20564 D27 -3.13105 0.00003 0.00000 0.00878 0.00888 -3.12217 D28 -0.52677 -0.00003 0.00000 0.04832 0.04825 -0.47853 D29 -2.74588 -0.00016 0.00000 0.03548 0.03519 -2.71069 D30 1.48232 -0.00007 0.00000 0.04106 0.04082 1.52314 D31 1.65055 -0.00037 0.00000 -0.22180 -0.22181 1.42874 D32 -0.52468 -0.00016 0.00000 -0.21750 -0.21743 -0.74211 D33 -2.58034 -0.00020 0.00000 -0.21246 -0.21253 -2.79287 D34 -0.99476 0.00000 0.00000 0.00393 0.00329 -0.99147 D35 1.02518 0.00002 0.00000 0.00310 0.00246 1.02763 D36 -3.12922 0.00005 0.00000 0.00668 0.00604 -3.12318 D37 1.12790 -0.00004 0.00000 -0.00167 -0.00177 1.12613 D38 -3.13535 -0.00002 0.00000 -0.00250 -0.00261 -3.13795 D39 -1.00656 0.00001 0.00000 0.00108 0.00097 -1.00558 D40 -3.12406 -0.00006 0.00000 0.00068 0.00143 -3.12263 D41 -1.10412 -0.00004 0.00000 -0.00015 0.00059 -1.10353 D42 1.02467 -0.00000 0.00000 0.00343 0.00417 1.02884 D43 0.41373 0.00002 0.00000 0.12299 0.12190 0.53563 D44 -1.63843 0.00004 0.00000 0.12643 0.12612 -1.51231 D45 2.58288 0.00011 0.00000 0.12945 0.12898 2.71186 D46 1.00751 -0.00001 0.00000 -0.04376 -0.04376 0.96375 D47 3.14088 -0.00003 0.00000 -0.04485 -0.04485 3.09603 D48 -1.00882 -0.00001 0.00000 -0.04471 -0.04471 -1.05353 D49 -1.12999 0.00004 0.00000 -0.04053 -0.04053 -1.17052 D50 1.00338 0.00001 0.00000 -0.04162 -0.04162 0.96175 D51 3.13687 0.00004 0.00000 -0.04148 -0.04148 3.09538 D52 3.13765 0.00003 0.00000 -0.03889 -0.03889 3.09876 D53 -1.01217 0.00001 0.00000 -0.03998 -0.03998 -1.05215 D54 1.12132 0.00003 0.00000 -0.03984 -0.03984 1.08148 D55 -1.04154 -0.00000 0.00000 0.00018 0.00018 -1.04136 D56 1.04747 0.00000 0.00000 0.00031 0.00031 1.04778 D57 -3.13876 0.00001 0.00000 0.00063 0.00063 -3.13813 D58 1.08931 -0.00001 0.00000 0.00019 0.00019 1.08949 D59 -3.10487 -0.00000 0.00000 0.00032 0.00032 -3.10455 D60 -1.00792 0.00000 0.00000 0.00064 0.00064 -1.00728 D61 3.11110 -0.00002 0.00000 -0.00132 -0.00132 3.10978 D62 -1.08308 -0.00002 0.00000 -0.00119 -0.00119 -1.08427 D63 1.01388 -0.00001 0.00000 -0.00086 -0.00086 1.01301 D64 0.07910 -0.00000 0.00000 -0.11396 -0.11233 -0.03323 D65 1.15783 0.00003 0.00000 0.28578 0.28578 1.44361 D66 -3.04368 -0.00016 0.00000 0.28240 0.28238 -2.76130 D67 -0.96144 -0.00005 0.00000 0.28635 0.28637 -0.67508 D68 3.07444 0.00004 0.00000 -0.01642 -0.01642 3.05802 D69 -1.09946 0.00005 0.00000 -0.01405 -0.01404 -1.11351 D70 0.96290 0.00011 0.00000 -0.01545 -0.01545 0.94745 D71 0.99471 0.00000 0.00000 -0.01885 -0.01885 0.97586 D72 3.10399 0.00002 0.00000 -0.01647 -0.01647 3.08752 D73 -1.11683 0.00007 0.00000 -0.01787 -0.01788 -1.13471 D74 -1.05669 -0.00009 0.00000 -0.01402 -0.01402 -1.07071 D75 1.05260 -0.00008 0.00000 -0.01165 -0.01164 1.04095 D76 3.11495 -0.00003 0.00000 -0.01305 -0.01305 3.10190 D77 1.03382 -0.00014 0.00000 -0.01897 -0.01896 1.01485 D78 -3.14101 -0.00008 0.00000 -0.01571 -0.01571 3.12647 D79 -1.02906 -0.00013 0.00000 -0.02208 -0.02208 -1.05113 D80 3.13951 0.00002 0.00000 -0.02335 -0.02335 3.11616 D81 -1.03532 0.00008 0.00000 -0.02009 -0.02009 -1.05541 D82 1.07664 0.00002 0.00000 -0.02646 -0.02647 1.05017 D83 -1.08779 0.00005 0.00000 -0.02683 -0.02682 -1.11461 D84 1.02057 0.00011 0.00000 -0.02356 -0.02356 0.99701 D85 3.13253 0.00006 0.00000 -0.02993 -0.02994 3.10259 D86 -1.01039 0.00012 0.00000 -0.02653 -0.02654 -1.03694 D87 1.06057 0.00011 0.00000 -0.02192 -0.02191 1.03865 D88 -3.11513 0.00008 0.00000 -0.02553 -0.02552 -3.14065 D89 3.13098 -0.00006 0.00000 -0.02318 -0.02319 3.10779 D90 -1.08125 -0.00008 0.00000 -0.01857 -0.01856 -1.09981 D91 1.02625 -0.00010 0.00000 -0.02217 -0.02217 1.00408 D92 1.07457 0.00016 0.00000 -0.01761 -0.01763 1.05695 D93 -3.13765 0.00015 0.00000 -0.01300 -0.01300 3.13254 D94 -1.03016 0.00012 0.00000 -0.01661 -0.01660 -1.04676 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.957927 0.001800 NO RMS Displacement 0.244283 0.001200 NO Predicted change in Energy=-2.129283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077850 -0.367599 0.306826 2 6 0 0.153378 -0.130007 1.796654 3 6 0 1.454136 0.065699 2.377905 4 1 0 1.444125 0.249465 3.455757 5 1 0 2.190356 -0.702700 2.116580 6 1 0 -0.622305 0.535153 2.171827 7 6 0 -1.325802 -0.418678 -0.299056 8 1 0 -1.901474 0.448249 0.059698 9 6 0 -1.323443 -0.412267 -1.833299 10 1 0 -0.788253 0.478772 -2.194515 11 1 0 -0.753058 -1.277983 -2.202242 12 6 0 -2.731073 -0.437509 -2.446584 13 1 0 -3.316137 0.402163 -2.044661 14 6 0 -2.726359 -0.366933 -3.977430 15 1 0 -2.241996 0.552717 -4.328879 16 1 0 -2.180912 -1.214106 -4.411755 17 1 0 -3.744910 -0.383418 -4.382839 18 1 0 -3.250307 -1.351244 -2.124591 19 1 0 -1.839634 -1.312069 0.074403 20 1 0 0.629735 0.490284 -0.111163 21 1 0 0.652969 -1.262422 0.034546 22 1 0 1.892465 1.114936 1.786605 23 8 0 2.470436 2.109572 0.976506 24 6 0 2.110209 3.406498 1.323130 25 6 0 2.991027 3.924083 2.490624 26 1 0 2.799412 4.976551 2.744953 27 1 0 2.818109 3.321880 3.391928 28 1 0 4.050301 3.821445 2.221744 29 6 0 2.326319 4.330220 0.098148 30 1 0 1.732946 3.971254 -0.754083 31 1 0 2.044870 5.373684 0.299918 32 1 0 3.381066 4.315533 -0.203992 33 6 0 0.619039 3.506218 1.745205 34 1 0 -0.031684 3.178296 0.924086 35 1 0 0.417930 2.858768 2.606786 36 1 0 0.327131 4.529687 2.019793 37 35 0 -0.939857 -2.007260 2.739284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510544 0.000000 3 C 2.524139 1.438097 0.000000 4 H 3.487584 2.136036 1.093451 0.000000 5 H 2.801818 2.140002 1.095787 1.804682 0.000000 6 H 2.187101 1.088520 2.138799 2.449537 3.073499 7 C 1.529687 2.581339 3.889575 4.713548 4.275434 8 H 2.155088 2.752056 4.096406 4.771348 4.722131 9 C 2.558467 3.929024 5.067310 6.005950 5.294590 10 H 2.779061 4.145686 5.109399 6.079611 5.371548 11 H 2.795465 4.258010 5.258795 6.258886 5.258028 12 C 3.933981 5.140009 6.406629 7.262358 6.716641 13 H 4.200140 5.203504 6.513663 7.275852 6.989859 14 C 5.120394 6.456708 7.619317 8.545476 7.837333 15 H 5.264829 6.612570 7.673300 8.618585 7.922484 16 H 5.299395 6.720754 7.807110 8.785254 7.873289 17 H 6.050347 7.310746 8.540459 9.421795 8.807484 18 H 4.237450 5.334104 6.664232 7.465940 6.928850 19 H 2.150068 2.887130 4.248916 4.965382 4.558798 20 H 1.102386 2.061903 2.656194 3.666626 2.970116 21 H 1.098001 2.153365 2.810179 3.823142 2.647964 22 H 2.771369 2.138786 1.281666 1.932904 1.871209 23 O 3.508463 3.325224 2.678471 3.264966 3.047473 24 C 4.405356 4.069432 3.564256 3.867638 4.185869 25 C 5.627975 4.996947 4.154740 4.102097 4.710425 26 H 6.473893 5.829038 5.104993 4.968640 5.746276 27 H 5.535262 4.643405 3.673061 3.366250 4.268236 28 H 6.082382 5.566029 4.568379 4.590641 4.892683 29 C 5.212357 5.244065 4.913669 5.357646 5.424283 30 H 4.763456 5.081499 5.014025 5.626534 5.504160 31 H 6.068900 6.009040 5.730768 6.047961 6.343806 32 H 5.753598 5.846655 5.332949 5.803311 5.655573 33 C 4.167527 3.666281 3.596508 3.770040 4.507988 34 H 3.600886 3.426440 3.742928 4.143117 4.628352 35 H 3.976798 3.107906 2.987866 2.929555 4.008224 36 H 5.194209 4.668267 4.617961 4.650803 5.555074 37 Br 3.105008 2.368079 3.187312 3.359987 3.447879 6 7 8 9 10 6 H 0.000000 7 C 2.740431 0.000000 8 H 2.470812 1.100757 0.000000 9 C 4.174953 1.534258 2.158250 0.000000 10 H 4.369858 2.164980 2.514293 1.100389 0.000000 11 H 4.736774 2.165307 3.068404 1.100419 1.757125 12 C 5.169400 2.566519 2.784646 1.535636 2.162790 13 H 5.005316 2.771706 2.536085 2.163053 2.533481 14 C 6.561567 3.936327 4.200400 2.562719 2.765910 15 H 6.699469 4.245290 4.403008 2.828931 2.583476 16 H 6.988041 4.275303 4.778641 2.833132 3.117931 17 H 7.318339 4.746642 4.881195 3.516318 3.778089 18 H 5.378113 2.811757 3.135067 2.163177 3.068479 19 H 3.048493 1.096194 1.761466 2.171502 3.075793 20 H 2.604162 2.164635 2.537317 2.755949 2.520154 21 H 3.070109 2.176862 3.074444 2.849178 3.174522 22 H 2.609332 4.130279 4.221451 5.077216 4.841515 23 O 3.670509 4.736088 4.765934 5.352401 4.830521 24 C 4.053584 5.391626 5.142090 6.027933 5.417239 25 C 4.964136 6.728811 6.475135 7.490987 6.935679 26 H 5.635835 7.442572 7.057934 8.185211 7.582855 27 H 4.592488 6.692319 6.452594 7.641943 7.231697 28 H 5.712745 7.296271 7.174714 7.952661 7.354482 29 C 5.234221 6.003982 5.739809 6.288278 5.458068 30 H 5.090673 5.369776 5.126677 5.451741 4.541885 31 H 5.833460 6.728422 6.315951 7.026619 6.181338 32 H 5.996897 6.676556 6.552148 6.865795 6.005508 33 C 3.248103 4.833862 4.306401 5.650969 5.164038 34 H 2.981929 4.013608 3.420006 4.707861 4.193507 35 H 2.582725 4.714465 4.204509 5.783287 5.492882 36 H 4.108630 5.709253 5.046463 6.480248 5.950998 37 Br 2.624254 3.450226 3.759576 4.857948 5.526818 11 12 13 14 15 11 H 0.000000 12 C 2.163017 0.000000 13 H 3.068729 1.099496 0.000000 14 C 2.806283 1.532479 2.162162 0.000000 15 H 3.176631 2.182378 2.528655 1.097214 0.000000 16 H 2.631501 2.183501 3.082888 1.097202 1.769820 17 H 3.808731 2.186292 2.503610 1.096391 1.771442 18 H 2.499530 1.099179 1.756462 2.162499 3.082311 19 H 2.522879 2.813342 3.099853 4.254047 4.798772 20 H 3.067816 4.196430 4.395008 5.190974 5.102927 21 H 2.642040 4.276474 4.779932 5.321439 5.542114 22 H 5.351238 6.458102 6.505089 7.533497 7.403311 23 O 5.654279 6.727619 6.747379 7.594816 7.264841 24 C 6.524638 7.240521 7.057852 8.107225 7.683161 25 C 7.943717 8.725934 8.529539 9.640386 9.233431 26 H 8.730061 9.319354 9.014730 10.211630 9.748087 27 H 8.075066 8.889018 8.701162 9.932568 9.637623 28 H 8.285413 9.269251 9.173773 10.094325 9.653406 29 C 6.798992 7.401629 7.201290 8.012686 7.398487 30 H 5.985972 6.498401 6.316427 7.006799 6.345529 31 H 7.637661 8.007676 7.678116 8.603198 7.940070 32 H 7.236808 8.060947 7.972142 8.571170 7.924160 33 C 6.352445 6.659379 6.283618 7.677339 7.335066 34 H 5.491150 5.632244 5.225707 6.622295 6.274774 35 H 6.450634 6.805749 6.450902 7.977695 7.777952 36 H 7.260951 7.346712 6.843219 8.322702 7.919744 37 Br 4.998542 5.706646 5.859878 7.141184 7.629415 16 17 18 19 20 16 H 0.000000 17 H 1.771149 0.000000 18 H 2.528544 2.506193 0.000000 19 H 4.500187 4.935532 2.612874 0.000000 20 H 5.412927 6.176414 4.743401 3.062793 0.000000 21 H 5.272837 6.295020 4.461539 2.493416 1.758906 22 H 7.774093 8.490413 6.915751 4.769754 2.363515 23 O 7.855904 8.577185 7.370275 5.576569 2.682032 24 C 8.523650 9.011324 7.953491 6.278969 3.571176 25 C 10.039560 10.543808 9.385283 7.522679 4.912836 26 H 10.693284 11.061773 10.017612 8.258288 5.743821 27 H 10.318084 10.828178 9.439054 7.360301 5.007849 28 H 10.401351 11.048380 9.947172 8.102801 5.314072 29 C 8.449492 8.897047 8.265492 7.013641 4.203250 30 H 7.455523 7.882763 7.418901 6.431425 3.707772 31 H 9.135430 9.412438 8.896168 7.735601 5.100900 32 H 8.900437 9.503811 8.931751 7.681349 4.712851 33 C 8.247991 8.469135 7.317247 5.661497 3.541479 34 H 7.237651 7.391706 6.338037 4.914675 2.955440 35 H 8.520694 8.757618 7.318887 5.376379 3.611347 36 H 8.980326 9.039570 8.034882 6.527291 4.577042 37 Br 7.301143 7.824949 5.424558 2.897324 4.101999 21 22 23 24 25 21 H 0.000000 22 H 3.202795 0.000000 23 O 3.944720 1.406987 0.000000 24 C 5.057945 2.348080 1.389939 0.000000 25 C 6.196665 3.097383 2.419921 1.551379 0.000000 26 H 7.132903 4.080815 3.384553 2.227476 1.099585 27 H 6.080762 2.881749 2.724854 2.188197 1.097678 28 H 6.493951 3.488666 2.641420 2.177991 1.097676 29 C 5.837961 3.657482 2.392396 1.549370 2.516093 30 H 5.401819 3.826107 2.646637 2.185427 3.480390 31 H 6.785699 4.513358 3.360551 2.218345 2.792087 32 H 6.213935 4.052435 2.662534 2.184840 2.750695 33 C 5.066304 2.709531 2.443193 1.552958 2.521227 34 H 4.580394 2.950211 2.721309 2.190665 3.485257 35 H 4.863730 2.426500 2.726150 2.193534 2.787331 36 H 6.131549 3.763664 3.396934 2.219518 2.772143 37 Br 3.226064 4.321777 5.629014 6.373160 7.120007 26 27 28 29 30 26 H 0.000000 27 H 1.776755 0.000000 28 H 1.781218 1.771212 0.000000 29 C 2.765346 3.479597 2.782198 0.000000 30 H 3.793576 4.334590 3.774668 1.098747 0.000000 31 H 2.589448 3.790557 3.181920 1.099428 1.781860 32 H 3.077587 3.772917 2.564409 1.097267 1.771278 33 C 2.813432 2.753468 3.478508 2.511291 2.775516 34 H 3.816330 3.772555 4.331299 2.751233 2.561045 35 H 3.189913 2.567445 3.777449 3.478561 3.776551 36 H 2.614903 3.089744 3.795311 2.780155 3.159518 37 Br 7.921854 6.553471 7.690470 7.603102 7.422272 31 32 33 34 35 31 H 0.000000 32 H 1.777366 0.000000 33 C 2.758492 3.476083 0.000000 34 H 3.085674 3.769977 1.097820 0.000000 35 H 3.780658 4.336221 1.096339 1.770799 0.000000 36 H 2.573117 3.783861 1.099134 1.776395 1.773351 37 Br 8.326910 8.204326 5.815221 5.568637 5.053650 36 37 36 H 0.000000 37 Br 6.697358 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.701812 0.099404 -0.677364 2 6 0 -0.023962 -1.104169 -0.066073 3 6 0 1.108654 -1.657570 -0.758208 4 1 0 1.567180 -2.516042 -0.259797 5 1 0 0.936906 -1.864828 -1.820422 6 1 0 0.084273 -1.041062 1.015213 7 6 0 -1.802619 0.752868 0.159984 8 1 0 -1.429809 0.904132 1.184580 9 6 0 -2.270561 2.101638 -0.401976 10 1 0 -1.408845 2.780411 -0.488981 11 1 0 -2.648951 1.960430 -1.425599 12 6 0 -3.357613 2.774117 0.449063 13 1 0 -2.996879 2.875714 1.482717 14 6 0 -3.777024 4.149724 -0.080361 15 1 0 -2.923532 4.838615 -0.109682 16 1 0 -4.177900 4.077156 -1.099128 17 1 0 -4.550479 4.603506 0.550450 18 1 0 -4.237752 2.117463 0.497603 19 1 0 -2.648893 0.060033 0.233742 20 1 0 0.129019 0.810715 -0.815246 21 1 0 -1.068253 -0.140738 -1.684170 22 1 0 1.952204 -0.692756 -0.773119 23 8 0 2.776249 0.423922 -1.004620 24 6 0 3.588255 0.764911 0.070694 25 6 0 4.870428 -0.108362 0.084923 26 1 0 5.583974 0.181542 0.869714 27 1 0 4.609035 -1.163273 0.238978 28 1 0 5.375582 -0.030626 -0.886503 29 6 0 4.007182 2.249945 -0.069739 30 1 0 3.115745 2.891085 -0.108775 31 1 0 4.641906 2.591075 0.760622 32 1 0 4.562298 2.398539 -1.004491 33 6 0 2.858495 0.596286 1.431097 34 1 0 1.963098 1.230635 1.463886 35 1 0 2.534771 -0.442048 1.569030 36 1 0 3.494843 0.865249 2.285974 37 35 0 -1.761888 -2.697116 0.157375 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4058291 0.2682689 0.1712922 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1110.8111951788 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999776 -0.000886 0.004547 0.020648 Ang= -2.43 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21306675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 426. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 2573 1331. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2277 219. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -3080.64434357 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0068 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 0.000343272 0.000660890 -0.000350628 2 6 0.000911767 0.000166424 -0.000242553 3 6 -0.000796194 0.000256511 0.000325270 4 1 0.000382689 -0.000142190 0.000076645 5 1 -0.000117232 -0.000064387 -0.000174086 6 1 0.000033474 -0.000217255 -0.000047095 7 6 -0.000627652 0.000061324 -0.000526521 8 1 -0.000147917 -0.000344130 0.000113222 9 6 -0.000186634 -0.000367451 -0.000154350 10 1 -0.000125398 0.000129389 0.000157831 11 1 0.000049825 -0.000014370 -0.000140493 12 6 0.000454199 -0.000151086 0.000087989 13 1 0.000176335 0.000102461 -0.000001408 14 6 0.000111928 -0.000101868 0.000087287 15 1 -0.000026893 -0.000005806 -0.000034863 16 1 0.000042689 -0.000017079 0.000007646 17 1 0.000028803 -0.000030975 0.000018730 18 1 -0.000013295 -0.000003624 0.000276781 19 1 -0.000917809 0.000203464 -0.000152104 20 1 0.000400958 0.000053515 -0.000240242 21 1 -0.000044095 0.000027429 0.000547283 22 1 0.001094277 0.000512991 -0.000580090 23 8 -0.001461872 -0.000258875 0.000318332 24 6 -0.001181666 -0.000475965 -0.000217874 25 6 0.000212797 -0.000422680 -0.000030298 26 1 -0.000048610 -0.000035425 0.000035867 27 1 -0.000007386 -0.000036185 0.000093726 28 1 -0.000193453 0.000405808 0.000125626 29 6 0.000259478 -0.000113404 -0.000690601 30 1 0.000048955 0.000138567 0.001219950 31 1 -0.000059022 0.000008545 -0.000080957 32 1 0.000326968 -0.000284770 -0.000045157 33 6 0.000077298 0.000344933 -0.000096732 34 1 0.000530163 0.000058040 -0.000106965 35 1 0.000202636 0.000372870 0.000418167 36 1 0.000130354 0.000051463 -0.000106226 37 35 0.000136261 -0.000467098 0.000108888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461872 RMS 0.000369548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003075576 RMS 0.000399746 Search for a saddle point. Step number 15 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03719 0.00070 0.00088 0.00273 0.00276 Eigenvalues --- 0.00345 0.00384 0.00401 0.00451 0.00639 Eigenvalues --- 0.00765 0.00987 0.01409 0.01765 0.02407 Eigenvalues --- 0.02858 0.03370 0.03453 0.03764 0.03986 Eigenvalues --- 0.04189 0.04257 0.04343 0.04364 0.04399 Eigenvalues --- 0.04515 0.04546 0.04594 0.04651 0.04683 Eigenvalues --- 0.04696 0.04726 0.04878 0.04906 0.04940 Eigenvalues --- 0.05282 0.05530 0.05807 0.06133 0.06291 Eigenvalues --- 0.06809 0.07104 0.07252 0.07560 0.08034 Eigenvalues --- 0.08531 0.09035 0.09781 0.10290 0.10923 Eigenvalues --- 0.11479 0.11657 0.11917 0.11960 0.12093 Eigenvalues --- 0.12423 0.12758 0.13106 0.13343 0.13803 Eigenvalues --- 0.13925 0.14278 0.14315 0.14698 0.15157 Eigenvalues --- 0.17044 0.17560 0.17974 0.19193 0.19403 Eigenvalues --- 0.22416 0.24186 0.24382 0.24981 0.25888 Eigenvalues --- 0.27480 0.31639 0.32501 0.32739 0.32826 Eigenvalues --- 0.32989 0.33038 0.33107 0.33278 0.33330 Eigenvalues --- 0.33385 0.33745 0.33900 0.33982 0.34032 Eigenvalues --- 0.34139 0.34226 0.34250 0.34356 0.34680 Eigenvalues --- 0.34808 0.34818 0.35189 0.35237 0.35407 Eigenvalues --- 0.35498 0.36408 0.39018 0.39560 0.40152 Eigenvectors required to have negative eigenvalues: R24 R7 R10 A70 R5 1 0.70727 -0.44796 -0.39543 -0.12216 0.11727 A44 D20 D22 A18 A43 1 0.11386 -0.11352 0.08756 0.07801 -0.07231 RFO step: Lambda0=2.774886590D-05 Lambda=-7.35784009D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13472762 RMS(Int)= 0.00350626 Iteration 2 RMS(Cart)= 0.00766186 RMS(Int)= 0.00012444 Iteration 3 RMS(Cart)= 0.00002978 RMS(Int)= 0.00012362 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85452 0.00022 0.00000 0.00243 0.00246 2.85698 R2 2.89069 0.00091 0.00000 0.00303 0.00289 2.89358 R3 2.08321 0.00033 0.00000 0.00039 0.00039 2.08360 R4 2.07492 -0.00018 0.00000 -0.00033 -0.00033 2.07460 R5 2.71761 -0.00028 0.00000 0.00415 0.00415 2.72176 R6 2.05701 -0.00017 0.00000 0.00039 0.00039 2.05740 R7 4.47502 0.00035 0.00000 -0.02493 -0.02483 4.45019 R8 2.06632 0.00005 0.00000 0.00015 0.00015 2.06647 R9 2.07074 0.00001 0.00000 0.00069 0.00069 2.07142 R10 2.42200 0.00005 0.00000 -0.01754 -0.01754 2.40446 R11 2.08013 -0.00016 0.00000 -0.00048 -0.00048 2.07965 R12 2.89933 -0.00030 0.00000 -0.00081 -0.00081 2.89852 R13 2.07151 0.00020 0.00000 0.00109 0.00098 2.07249 R14 2.07943 -0.00001 0.00000 -0.00006 -0.00006 2.07938 R15 2.07949 0.00008 0.00000 0.00018 0.00018 2.07967 R16 2.90193 -0.00087 0.00000 -0.00231 -0.00231 2.89962 R17 2.07775 -0.00001 0.00000 -0.00002 -0.00002 2.07773 R18 2.89597 -0.00008 0.00000 -0.00037 -0.00037 2.89560 R19 2.07715 0.00009 0.00000 0.00033 0.00033 2.07747 R20 2.07343 -0.00000 0.00000 0.00002 0.00002 2.07345 R21 2.07341 0.00003 0.00000 0.00004 0.00004 2.07345 R22 2.07188 -0.00003 0.00000 -0.00006 -0.00006 2.07182 R23 5.47515 0.00021 0.00000 -0.01848 -0.01847 5.45667 R24 2.65882 -0.00116 0.00000 0.01822 0.01822 2.67704 R25 2.62660 0.00004 0.00000 -0.00460 -0.00460 2.62200 R26 2.93168 0.00012 0.00000 0.00154 0.00154 2.93322 R27 2.92789 -0.00040 0.00000 0.00012 0.00012 2.92801 R28 2.93467 -0.00083 0.00000 -0.00187 -0.00187 2.93280 R29 2.07792 -0.00002 0.00000 0.00023 0.00023 2.07814 R30 2.07431 0.00010 0.00000 0.00008 0.00008 2.07439 R31 2.07431 -0.00025 0.00000 -0.00064 -0.00064 2.07367 R32 2.07633 -0.00102 0.00000 -0.00255 -0.00255 2.07378 R33 2.07762 0.00001 0.00000 0.00024 0.00024 2.07786 R34 2.07353 0.00033 0.00000 0.00040 0.00040 2.07393 R35 2.07458 -0.00025 0.00000 -0.00079 -0.00079 2.07379 R36 2.07178 0.00007 0.00000 0.00115 0.00115 2.07293 R37 2.07706 -0.00001 0.00000 0.00034 0.00034 2.07740 A1 2.02838 0.00018 0.00000 0.00394 0.00350 2.03188 A2 1.79931 0.00016 0.00000 0.00757 0.00761 1.80693 A3 1.92471 -0.00054 0.00000 -0.01164 -0.01143 1.91328 A4 1.91260 0.00021 0.00000 0.00226 0.00247 1.91507 A5 1.93392 0.00001 0.00000 -0.00247 -0.00250 1.93142 A6 1.85246 -0.00001 0.00000 0.00112 0.00109 1.85355 A7 2.05473 0.00003 0.00000 -0.00457 -0.00461 2.05013 A8 1.98277 0.00005 0.00000 0.00297 0.00298 1.98575 A9 1.81814 -0.00021 0.00000 -0.00055 -0.00070 1.81744 A10 2.00654 0.00018 0.00000 0.00236 0.00239 2.00893 A11 1.94396 -0.00012 0.00000 -0.00740 -0.00721 1.93675 A12 1.58904 -0.00002 0.00000 0.00914 0.00902 1.59805 A13 1.99655 0.00070 0.00000 0.00329 0.00323 1.99978 A14 1.99971 -0.00100 0.00000 -0.01023 -0.01023 1.98948 A15 1.80727 0.00090 0.00000 0.00679 0.00677 1.81404 A16 1.93808 0.00004 0.00000 -0.00447 -0.00449 1.93359 A17 1.89686 -0.00053 0.00000 0.00427 0.00424 1.90110 A18 1.80725 -0.00012 0.00000 0.00218 0.00222 1.80947 A19 1.90128 0.00005 0.00000 0.00176 0.00178 1.90306 A20 1.97635 -0.00034 0.00000 -0.00365 -0.00330 1.97305 A21 1.89906 0.00027 0.00000 0.00482 0.00419 1.90324 A22 1.90014 0.00044 0.00000 0.00555 0.00541 1.90555 A23 1.86052 -0.00018 0.00000 -0.00390 -0.00372 1.85680 A24 1.92283 -0.00022 0.00000 -0.00458 -0.00437 1.91846 A25 1.90963 0.00006 0.00000 0.00114 0.00114 1.91077 A26 1.91005 0.00006 0.00000 -0.00154 -0.00154 1.90850 A27 1.98001 -0.00020 0.00000 -0.00105 -0.00105 1.97896 A28 1.84927 0.00001 0.00000 0.00089 0.00089 1.85016 A29 1.90502 0.00012 0.00000 0.00100 0.00100 1.90602 A30 1.90530 -0.00004 0.00000 -0.00030 -0.00030 1.90500 A31 1.90627 -0.00006 0.00000 -0.00079 -0.00079 1.90549 A32 1.97726 -0.00012 0.00000 0.00004 0.00004 1.97730 A33 1.90676 -0.00006 0.00000 -0.00124 -0.00124 1.90553 A34 1.90883 0.00015 0.00000 0.00095 0.00095 1.90978 A35 1.85084 -0.00001 0.00000 0.00002 0.00001 1.85085 A36 1.90961 0.00011 0.00000 0.00101 0.00101 1.91061 A37 1.93899 0.00006 0.00000 0.00060 0.00060 1.93959 A38 1.94056 -0.00003 0.00000 -0.00059 -0.00059 1.93997 A39 1.94531 -0.00002 0.00000 0.00015 0.00015 1.94546 A40 1.87645 -0.00001 0.00000 -0.00001 -0.00001 1.87644 A41 1.87997 -0.00002 0.00000 -0.00026 -0.00026 1.87971 A42 1.87953 0.00002 0.00000 0.00010 0.00010 1.87963 A43 1.94264 -0.00016 0.00000 0.01705 0.01604 1.95868 A44 1.99278 0.00308 0.00000 0.01546 0.01546 2.00824 A45 1.93032 -0.00007 0.00000 0.00292 0.00292 1.93324 A46 1.89967 -0.00071 0.00000 -0.00484 -0.00483 1.89484 A47 1.95687 0.00095 0.00000 0.00060 0.00060 1.95747 A48 1.89325 0.00038 0.00000 0.00046 0.00046 1.89371 A49 1.89570 -0.00059 0.00000 -0.00173 -0.00173 1.89397 A50 1.88655 0.00004 0.00000 0.00260 0.00260 1.88916 A51 1.97627 -0.00012 0.00000 -0.00098 -0.00099 1.97529 A52 1.92351 0.00002 0.00000 -0.00113 -0.00113 1.92238 A53 1.90961 0.00033 0.00000 0.00359 0.00359 1.91320 A54 1.88361 -0.00002 0.00000 -0.00045 -0.00046 1.88316 A55 1.89054 -0.00019 0.00000 -0.00185 -0.00185 1.88868 A56 1.87743 -0.00003 0.00000 0.00086 0.00086 1.87829 A57 1.92105 -0.00085 0.00000 -0.00574 -0.00574 1.91531 A58 1.96605 0.00028 0.00000 0.00447 0.00447 1.97052 A59 1.92176 -0.00014 0.00000 -0.00375 -0.00376 1.91800 A60 1.89038 0.00015 0.00000 -0.00080 -0.00080 1.88959 A61 1.87671 0.00046 0.00000 0.00224 0.00222 1.87894 A62 1.88527 0.00014 0.00000 0.00371 0.00372 1.88898 A63 1.92484 -0.00058 0.00000 -0.00634 -0.00635 1.91849 A64 1.93030 0.00004 0.00000 -0.00087 -0.00088 1.92942 A65 1.96352 -0.00018 0.00000 0.00225 0.00225 1.96577 A66 1.87828 0.00047 0.00000 0.00321 0.00321 1.88149 A67 1.88344 0.00031 0.00000 0.00237 0.00237 1.88581 A68 1.88058 -0.00002 0.00000 -0.00034 -0.00034 1.88025 A69 1.14509 0.00031 0.00000 -0.00089 -0.00126 1.14384 A70 3.09348 0.00024 0.00000 -0.01187 -0.01187 3.08161 A71 3.31814 0.00082 0.00000 0.00389 0.00388 3.32202 D1 -3.02882 -0.00063 0.00000 -0.00148 -0.00165 -3.03047 D2 -0.60985 -0.00022 0.00000 0.00060 0.00042 -0.60943 D3 1.09219 -0.00032 0.00000 0.01164 0.01127 1.10347 D4 -0.93658 -0.00015 0.00000 0.00882 0.00880 -0.92779 D5 1.48238 0.00026 0.00000 0.01089 0.01088 1.49326 D6 -3.09876 0.00015 0.00000 0.02193 0.02173 -3.07703 D7 1.03502 -0.00031 0.00000 0.00912 0.00911 1.04413 D8 -2.82920 0.00010 0.00000 0.01119 0.01119 -2.81801 D9 -1.12716 -0.00000 0.00000 0.02223 0.02204 -1.10512 D10 0.84609 0.00025 0.00000 0.05300 0.05292 0.89901 D11 2.96305 0.00061 0.00000 0.05890 0.05890 3.02194 D12 -1.17576 0.00029 0.00000 0.05404 0.05408 -1.12168 D13 -1.18388 -0.00023 0.00000 0.03910 0.03901 -1.14487 D14 0.93308 0.00014 0.00000 0.04500 0.04499 0.97807 D15 3.07746 -0.00019 0.00000 0.04015 0.04017 3.11763 D16 3.06086 -0.00035 0.00000 0.03783 0.03767 3.09853 D17 -1.10537 0.00002 0.00000 0.04373 0.04364 -1.06172 D18 1.03901 -0.00030 0.00000 0.03887 0.03883 1.07784 D19 3.12467 0.00053 0.00000 0.02028 0.02026 -3.13826 D20 -0.89201 0.00030 0.00000 0.00698 0.00697 -0.88504 D21 1.06337 0.00024 0.00000 0.00903 0.00900 1.07236 D22 0.71525 0.00017 0.00000 0.01798 0.01797 0.73322 D23 2.98176 -0.00006 0.00000 0.00469 0.00468 2.98644 D24 -1.34605 -0.00012 0.00000 0.00674 0.00671 -1.33934 D25 -1.06087 0.00017 0.00000 0.00987 0.00991 -1.05096 D26 1.20564 -0.00006 0.00000 -0.00342 -0.00337 1.20227 D27 -3.12217 -0.00012 0.00000 -0.00137 -0.00135 -3.12352 D28 -0.47853 0.00003 0.00000 -0.02510 -0.02513 -0.50366 D29 -2.71069 0.00020 0.00000 -0.01441 -0.01451 -2.72520 D30 1.52314 0.00004 0.00000 -0.01946 -0.01953 1.50361 D31 1.42874 0.00150 0.00000 0.11815 0.11818 1.54692 D32 -0.74211 0.00013 0.00000 0.10692 0.10689 -0.63522 D33 -2.79287 0.00058 0.00000 0.10790 0.10790 -2.68497 D34 -0.99147 -0.00014 0.00000 -0.00951 -0.00970 -1.00117 D35 1.02763 -0.00006 0.00000 -0.00867 -0.00886 1.01878 D36 -3.12318 -0.00021 0.00000 -0.01091 -0.01109 -3.13427 D37 1.12613 0.00001 0.00000 -0.00574 -0.00577 1.12036 D38 -3.13795 0.00008 0.00000 -0.00490 -0.00493 3.14030 D39 -1.00558 -0.00006 0.00000 -0.00714 -0.00716 -1.01275 D40 -3.12263 -0.00008 0.00000 -0.00981 -0.00960 -3.13223 D41 -1.10353 -0.00001 0.00000 -0.00897 -0.00876 -1.11229 D42 1.02884 -0.00015 0.00000 -0.01121 -0.01099 1.01785 D43 0.53563 -0.00037 0.00000 -0.06532 -0.06558 0.47005 D44 -1.51231 -0.00046 0.00000 -0.06776 -0.06781 -1.58012 D45 2.71186 -0.00076 0.00000 -0.06969 -0.06980 2.64206 D46 0.96375 0.00012 0.00000 0.03655 0.03655 1.00031 D47 3.09603 0.00018 0.00000 0.03723 0.03723 3.13326 D48 -1.05353 0.00019 0.00000 0.03766 0.03766 -1.01587 D49 -1.17052 0.00008 0.00000 0.03508 0.03508 -1.13544 D50 0.96175 0.00014 0.00000 0.03576 0.03576 0.99751 D51 3.09538 0.00016 0.00000 0.03618 0.03618 3.13156 D52 3.09876 0.00002 0.00000 0.03363 0.03363 3.13239 D53 -1.05215 0.00009 0.00000 0.03431 0.03431 -1.01784 D54 1.08148 0.00010 0.00000 0.03473 0.03473 1.11621 D55 -1.04136 -0.00003 0.00000 -0.00235 -0.00235 -1.04371 D56 1.04778 -0.00002 0.00000 -0.00236 -0.00236 1.04542 D57 -3.13813 -0.00004 0.00000 -0.00253 -0.00253 -3.14066 D58 1.08949 -0.00008 0.00000 -0.00264 -0.00264 1.08685 D59 -3.10455 -0.00007 0.00000 -0.00265 -0.00265 -3.10721 D60 -1.00728 -0.00009 0.00000 -0.00282 -0.00282 -1.01010 D61 3.10978 0.00006 0.00000 -0.00152 -0.00152 3.10826 D62 -1.08427 0.00006 0.00000 -0.00153 -0.00153 -1.08580 D63 1.01301 0.00005 0.00000 -0.00170 -0.00170 1.01131 D64 -0.03323 0.00019 0.00000 0.05938 0.05982 0.02659 D65 1.44361 -0.00027 0.00000 -0.13271 -0.13271 1.31091 D66 -2.76130 -0.00028 0.00000 -0.13340 -0.13340 -2.89469 D67 -0.67508 -0.00011 0.00000 -0.13297 -0.13297 -0.80805 D68 3.05802 -0.00038 0.00000 0.02036 0.02036 3.07838 D69 -1.11351 -0.00048 0.00000 0.01828 0.01829 -1.09522 D70 0.94745 -0.00030 0.00000 0.02083 0.02083 0.96828 D71 0.97586 0.00029 0.00000 0.02426 0.02426 1.00012 D72 3.08752 0.00019 0.00000 0.02218 0.02218 3.10970 D73 -1.13471 0.00037 0.00000 0.02473 0.02473 -1.10999 D74 -1.07071 0.00036 0.00000 0.02186 0.02186 -1.04885 D75 1.04095 0.00026 0.00000 0.01978 0.01978 1.06073 D76 3.10190 0.00044 0.00000 0.02232 0.02232 3.12423 D77 1.01485 0.00051 0.00000 0.02182 0.02182 1.03668 D78 3.12647 0.00029 0.00000 0.01977 0.01976 -3.13696 D79 -1.05113 0.00055 0.00000 0.02488 0.02487 -1.02627 D80 3.11616 0.00024 0.00000 0.02278 0.02278 3.13895 D81 -1.05541 0.00002 0.00000 0.02073 0.02072 -1.03469 D82 1.05017 0.00028 0.00000 0.02584 0.02583 1.07600 D83 -1.11461 -0.00024 0.00000 0.02240 0.02241 -1.09220 D84 0.99701 -0.00046 0.00000 0.02035 0.02035 1.01736 D85 3.10259 -0.00020 0.00000 0.02546 0.02546 3.12805 D86 -1.03694 0.00013 0.00000 0.03473 0.03472 -1.00221 D87 1.03865 0.00038 0.00000 0.03414 0.03414 1.07280 D88 -3.14065 0.00026 0.00000 0.03463 0.03463 -3.10602 D89 3.10779 0.00001 0.00000 0.03185 0.03184 3.13963 D90 -1.09981 0.00026 0.00000 0.03126 0.03126 -1.06855 D91 1.00408 0.00014 0.00000 0.03175 0.03175 1.03583 D92 1.05695 -0.00014 0.00000 0.03081 0.03081 1.08775 D93 3.13254 0.00010 0.00000 0.03022 0.03022 -3.12042 D94 -1.04676 -0.00001 0.00000 0.03071 0.03071 -1.01605 Item Value Threshold Converged? Maximum Force 0.003076 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.517490 0.001800 NO RMS Displacement 0.134150 0.001200 NO Predicted change in Energy=-4.140697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046004 -0.335014 0.248468 2 6 0 0.142198 -0.121314 1.742042 3 6 0 1.452440 0.097297 2.298746 4 1 0 1.467688 0.243039 3.382412 5 1 0 2.195495 -0.649614 1.996192 6 1 0 -0.643318 0.515271 2.145840 7 6 0 -1.365872 -0.414505 -0.338829 8 1 0 -1.944793 0.458382 -0.001147 9 6 0 -1.376658 -0.463943 -1.871823 10 1 0 -0.857811 0.420449 -2.271123 11 1 0 -0.797245 -1.335299 -2.212626 12 6 0 -2.788375 -0.533423 -2.469027 13 1 0 -3.370641 0.331957 -2.121234 14 6 0 -2.797047 -0.571006 -4.000824 15 1 0 -2.319270 0.322851 -4.421122 16 1 0 -2.252031 -1.445195 -4.378514 17 1 0 -3.818871 -0.619421 -4.395201 18 1 0 -3.302668 -1.422792 -2.077747 19 1 0 -1.873146 -1.298068 0.067089 20 1 0 0.575186 0.536419 -0.171396 21 1 0 0.634284 -1.217056 -0.036409 22 1 0 1.851519 1.164895 1.733123 23 8 0 2.386224 2.195884 0.921956 24 6 0 2.132283 3.485330 1.366940 25 6 0 3.029605 3.834060 2.584525 26 1 0 2.906008 4.870595 2.930463 27 1 0 2.800228 3.167880 3.426295 28 1 0 4.084003 3.684156 2.320084 29 6 0 2.453987 4.475537 0.219445 30 1 0 1.831434 4.245098 -0.654402 31 1 0 2.281069 5.524890 0.498698 32 1 0 3.503764 4.369074 -0.082368 33 6 0 0.648160 3.681598 1.776163 34 1 0 -0.007899 3.442662 0.929529 35 1 0 0.385130 3.011438 2.603806 36 1 0 0.430137 4.710438 2.096235 37 35 0 -0.854599 -2.045619 2.663559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511848 0.000000 3 C 2.523607 1.440293 0.000000 4 H 3.489547 2.140208 1.093529 0.000000 5 H 2.788158 2.135351 1.096150 1.802260 0.000000 6 H 2.190472 1.088728 2.142495 2.461619 3.072168 7 C 1.531218 2.586553 3.893793 4.723246 4.265083 8 H 2.157558 2.780339 4.118383 4.810392 4.728531 9 C 2.556604 3.935014 5.070742 6.016404 5.268424 10 H 2.781357 4.171213 5.130828 6.115708 5.355156 11 H 2.787225 4.242135 5.240790 6.239032 5.209683 12 C 3.931647 5.146959 6.412018 7.277108 6.692581 13 H 4.211152 5.241221 6.546251 7.328537 6.992750 14 C 5.118117 6.466985 7.628194 8.565209 7.803580 15 H 5.275640 6.651368 7.709299 8.674247 7.906372 16 H 5.284167 6.704192 7.790262 8.770314 7.813470 17 H 6.048290 7.321470 8.550399 9.443665 8.776299 18 H 4.219970 5.305821 6.638932 7.439397 6.886551 19 H 2.154881 2.872600 4.241092 4.952530 4.549261 20 H 1.102594 2.069140 2.657820 3.675893 2.954745 21 H 1.097829 2.146087 2.801759 3.809827 2.625041 22 H 2.777375 2.139204 1.272384 1.928031 1.865468 23 O 3.512215 3.328303 2.677979 3.272791 3.047495 24 C 4.494282 4.136306 3.578997 3.875083 4.183028 25 C 5.633846 4.969093 4.066021 3.996454 4.598393 26 H 6.516984 5.828392 5.029543 4.866960 5.643616 27 H 5.473080 4.551992 3.537850 3.214387 4.121184 28 H 6.062240 5.509407 4.448723 4.451397 4.738452 29 C 5.379648 5.365977 4.949300 5.375052 5.430545 30 H 4.998036 5.259470 5.105779 5.696021 5.578208 31 H 6.276672 6.164439 5.778025 6.072508 6.354079 32 H 5.847564 5.898491 5.303369 5.759729 5.587416 33 C 4.339310 3.836574 3.710415 3.882699 4.604570 34 H 3.838956 3.658501 3.898566 4.293202 4.768589 35 H 4.106259 3.258188 3.118403 3.072816 4.129155 36 H 5.386871 4.853266 4.729396 4.763236 5.644170 37 Br 3.093529 2.354941 3.169796 3.338820 3.420129 6 7 8 9 10 6 H 0.000000 7 C 2.749572 0.000000 8 H 2.511300 1.100504 0.000000 9 C 4.199793 1.533829 2.161686 0.000000 10 H 4.423185 2.165418 2.517093 1.100360 0.000000 11 H 4.737565 2.163865 3.069983 1.100513 1.757766 12 C 5.195962 2.564254 2.790293 1.534413 2.162432 13 H 5.067526 2.784470 2.558084 2.161395 2.518851 14 C 6.603032 3.934840 4.217036 2.561565 2.781274 15 H 6.780179 4.256499 4.437880 2.829574 2.601515 16 H 6.999898 4.262236 4.783234 2.830659 3.140950 17 H 7.359136 4.744824 4.897094 3.515112 3.789579 18 H 5.354150 2.791355 3.113664 2.161322 3.067940 19 H 3.020245 1.096713 1.759234 2.168327 3.074319 20 H 2.618164 2.167947 2.526928 2.775224 2.544756 21 H 3.065198 2.176274 3.075707 2.824856 3.146700 22 H 2.610854 4.139938 4.233065 5.105866 4.891692 23 O 3.674300 4.741511 4.756967 5.388799 4.885866 24 C 4.139070 5.509578 5.258957 6.196694 5.618689 25 C 4.969625 6.776173 6.544123 7.599146 7.095214 26 H 5.672936 7.541188 7.182774 8.358258 7.811954 27 H 4.531436 6.660783 6.450114 7.662021 7.306860 28 H 5.693835 7.319151 7.220811 8.037265 7.493497 29 C 5.384051 6.230208 5.961162 6.591335 5.797816 30 H 5.279902 5.659881 5.387564 5.826580 4.947097 31 H 6.030042 7.019832 6.616439 7.407055 6.601500 32 H 6.083996 6.830941 6.707227 7.097797 6.277390 33 C 3.439506 5.030663 4.502373 5.881598 5.411429 34 H 3.233077 4.281420 3.677451 4.998263 4.483335 35 H 2.738301 4.843779 4.328097 5.934090 5.658892 36 H 4.330611 5.951489 5.302762 6.766403 6.255928 37 Br 2.621226 3.454890 3.815652 4.831556 5.516574 11 12 13 14 15 11 H 0.000000 12 C 2.161793 0.000000 13 H 3.067648 1.099488 0.000000 14 C 2.789446 1.532283 2.162686 0.000000 15 H 3.153328 2.182645 2.528823 1.097224 0.000000 16 H 2.611427 2.182919 3.082996 1.097223 1.769836 17 H 3.795569 2.186199 2.505385 1.096358 1.771257 18 H 2.510577 1.099352 1.756603 2.163196 3.083139 19 H 2.521120 2.802535 3.112591 4.234398 4.792748 20 H 3.090875 4.211556 4.406043 5.221385 5.146227 21 H 2.607522 4.254360 4.773401 5.282802 5.506405 22 H 5.369902 6.486213 6.543761 7.582919 7.481928 23 O 5.694675 6.761978 6.773235 7.665229 7.361957 24 C 6.680860 7.421448 7.238321 8.340567 7.957340 25 C 8.023697 8.857888 8.681708 9.834699 9.487789 26 H 8.870094 9.528058 9.247443 10.496599 10.101055 27 H 8.063365 8.926754 8.769103 10.023515 9.792110 28 H 8.340681 9.378333 9.302379 10.266895 9.886563 29 C 7.088814 7.733040 7.521590 8.417340 7.846250 30 H 6.362299 6.889830 6.672770 7.471026 6.841093 31 H 7.993090 8.438590 8.110020 9.121015 8.510521 32 H 7.454968 8.325961 8.228775 8.913973 8.312908 33 C 6.570303 6.899116 6.523846 7.957868 7.648082 34 H 5.772791 5.923721 5.503787 6.942424 6.610985 35 H 6.594706 6.954912 6.603896 8.159736 7.993240 36 H 7.524871 7.661495 7.169662 8.688066 8.323827 37 Br 4.927984 5.689434 5.905724 7.096590 7.612333 16 17 18 19 20 16 H 0.000000 17 H 1.771205 0.000000 18 H 2.529401 2.506484 0.000000 19 H 4.464144 4.915123 2.580583 0.000000 20 H 5.442406 6.203565 4.744516 3.068639 0.000000 21 H 5.218882 6.259938 4.439480 2.510873 1.759656 22 H 7.810492 8.537766 6.912633 4.766024 2.377226 23 O 7.928798 8.642991 7.379466 5.575009 2.688699 24 C 8.748858 9.244863 8.092851 6.372910 3.672480 25 C 10.210295 10.744845 9.458803 7.530816 4.949113 26 H 10.950603 11.359121 10.160539 8.312138 5.817160 27 H 10.378864 10.923915 9.413506 7.284874 4.981846 28 H 10.551150 11.228145 9.999237 8.086171 5.331747 29 C 8.851152 9.306035 8.556077 7.216772 4.381700 30 H 7.932410 8.341647 7.778811 6.706053 3.945346 31 H 9.639412 9.945455 9.278280 7.999784 5.314500 32 H 9.240767 9.854268 9.157225 7.813450 4.824287 33 C 8.519105 8.748649 7.517743 5.837379 3.700063 34 H 7.556625 7.705632 6.600898 5.166959 3.162004 35 H 8.693042 8.935483 7.428270 5.486947 3.723384 36 H 9.327819 9.412768 8.304966 6.747198 4.752433 37 Br 7.204451 7.787621 5.372238 2.887548 4.092454 21 22 23 24 25 21 H 0.000000 22 H 3.207272 0.000000 23 O 3.954228 1.416629 0.000000 24 C 5.130870 2.365869 1.387504 0.000000 25 C 6.174191 3.039279 2.421094 1.552196 0.000000 26 H 7.143008 4.034574 3.385019 2.227602 1.099706 27 H 5.992437 2.789056 2.718068 2.188120 1.097720 28 H 6.440147 3.416897 2.655592 2.181107 1.097340 29 C 5.981839 3.689788 2.386405 1.549434 2.517227 30 H 5.625852 3.897221 2.644234 2.180271 3.477817 31 H 6.960753 4.551690 3.357453 2.221663 2.787452 32 H 6.280198 4.036420 2.642029 2.182306 2.761047 33 C 5.223258 2.789932 2.440877 1.551969 2.519519 34 H 4.801917 3.048183 2.699321 2.184841 3.481183 35 H 4.991290 2.513585 2.738270 2.192477 2.769536 36 H 6.302780 3.837063 3.395318 2.220374 2.786342 37 Br 3.192667 4.300719 5.614843 6.418262 7.047263 26 27 28 29 30 26 H 0.000000 27 H 1.776592 0.000000 28 H 1.779852 1.771531 0.000000 29 C 2.776691 3.480480 2.774152 0.000000 30 H 3.794366 4.330249 3.773101 1.097398 0.000000 31 H 2.594635 3.794187 3.155364 1.099557 1.780359 32 H 3.112231 3.774725 2.564677 1.097478 1.771802 33 C 2.800715 2.760116 3.478631 2.512911 2.761397 34 H 3.812294 3.767616 4.328467 2.762595 2.556538 35 H 3.149285 2.556103 3.770240 3.479788 3.772218 36 H 2.617542 3.125041 3.801855 2.770106 3.121887 37 Br 7.877019 6.412495 7.572192 7.710117 7.602418 31 32 33 34 35 31 H 0.000000 32 H 1.780037 0.000000 33 C 2.774173 3.475808 0.000000 34 H 3.124207 3.770140 1.097403 0.000000 35 H 3.787282 4.334118 1.096946 1.773028 0.000000 36 H 2.577093 3.782859 1.099314 1.777733 1.773768 37 Br 8.475356 8.227013 5.987217 5.817644 5.207142 36 37 36 H 0.000000 37 Br 6.900486 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.728480 0.125840 -0.626366 2 6 0 -0.018733 -1.069278 -0.031693 3 6 0 1.129392 -1.578491 -0.736645 4 1 0 1.604132 -2.444539 -0.267189 5 1 0 0.952412 -1.762191 -1.802703 6 1 0 0.087073 -1.023005 1.050893 7 6 0 -1.849997 0.740575 0.215614 8 1 0 -1.470318 0.938965 1.229317 9 6 0 -2.403007 2.041824 -0.378998 10 1 0 -1.585169 2.768730 -0.495364 11 1 0 -2.782330 1.846834 -1.393503 12 6 0 -3.520578 2.670034 0.464097 13 1 0 -3.144949 2.856337 1.480496 14 6 0 -4.063422 3.975871 -0.125822 15 1 0 -3.271102 4.729843 -0.213317 16 1 0 -4.478236 3.814923 -1.128780 17 1 0 -4.858368 4.398768 0.499653 18 1 0 -4.341842 1.947133 0.571404 19 1 0 -2.657914 0.007160 0.325848 20 1 0 0.079607 0.863056 -0.765008 21 1 0 -1.091334 -0.123654 -1.632009 22 1 0 1.948913 -0.605190 -0.731112 23 8 0 2.743902 0.548148 -0.942399 24 6 0 3.656869 0.825354 0.064982 25 6 0 4.864109 -0.147900 -0.003284 26 1 0 5.643651 0.076747 0.739145 27 1 0 4.527783 -1.179614 0.162364 28 1 0 5.317831 -0.102681 -1.001406 29 6 0 4.179514 2.271281 -0.127072 30 1 0 3.340461 2.977326 -0.084969 31 1 0 4.915625 2.564976 0.635103 32 1 0 4.648960 2.370673 -1.114087 33 6 0 3.020047 0.722473 1.476534 34 1 0 2.163375 1.404296 1.550859 35 1 0 2.655457 -0.295503 1.661166 36 1 0 3.727355 0.975473 2.279154 37 35 0 -1.699331 -2.710159 0.138148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4137904 0.2573774 0.1679820 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1106.5371059703 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999934 0.000354 -0.003047 -0.011088 Ang= 1.32 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 22113675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 659. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2348 1530. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 659. Iteration 1 A^-1*A deviation from orthogonality is 4.73D-15 for 2114 451. Error on total polarization charges = 0.01080 SCF Done: E(RB3LYP) = -3080.64482447 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0068 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 0.000037801 -0.000107325 -0.000036003 2 6 -0.000035105 -0.000138446 0.000007684 3 6 0.000055117 -0.000082734 -0.000106038 4 1 -0.000115050 -0.000001026 0.000002983 5 1 0.000043326 0.000039633 0.000047433 6 1 -0.000008385 0.000059234 0.000026870 7 6 -0.000092112 -0.000074014 0.000106619 8 1 -0.000031799 0.000049699 -0.000132547 9 6 0.000025586 -0.000055007 -0.000012211 10 1 -0.000036806 0.000035167 -0.000003553 11 1 0.000017997 0.000009568 -0.000021573 12 6 0.000075297 -0.000037297 0.000031875 13 1 0.000030866 0.000024153 -0.000022878 14 6 0.000032060 -0.000029046 0.000016615 15 1 0.000005246 -0.000004002 -0.000001298 16 1 0.000009888 -0.000004914 0.000005530 17 1 0.000007963 -0.000009341 0.000005930 18 1 0.000003425 0.000000913 0.000038728 19 1 -0.000076938 0.000175027 0.000038951 20 1 0.000119025 -0.000018437 -0.000161828 21 1 0.000029617 0.000062126 -0.000056559 22 1 0.000194425 0.000144639 0.000236572 23 8 -0.000424688 0.000085507 -0.000648701 24 6 0.000225582 -0.000052842 0.000457864 25 6 0.000059471 -0.000110582 0.000146339 26 1 -0.000031765 -0.000002386 0.000025873 27 1 -0.000025912 0.000009238 0.000024488 28 1 -0.000044767 0.000109336 -0.000048401 29 6 0.000203806 -0.000205164 -0.000131141 30 1 -0.000143730 0.000031966 0.000116957 31 1 0.000014079 -0.000026689 0.000029012 32 1 -0.000063371 0.000052462 0.000134019 33 6 -0.000015464 0.000182097 0.000105054 34 1 -0.000106845 0.000008127 -0.000226982 35 1 0.000023271 -0.000089686 0.000073731 36 1 -0.000017036 -0.000002563 -0.000042937 37 35 0.000055926 -0.000027393 -0.000026478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648701 RMS 0.000118835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000678070 RMS 0.000111862 Search for a saddle point. Step number 16 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03710 -0.00027 0.00155 0.00274 0.00291 Eigenvalues --- 0.00345 0.00393 0.00418 0.00450 0.00647 Eigenvalues --- 0.00708 0.00966 0.01412 0.01765 0.02403 Eigenvalues --- 0.02854 0.03359 0.03452 0.03770 0.03987 Eigenvalues --- 0.04191 0.04258 0.04344 0.04366 0.04399 Eigenvalues --- 0.04523 0.04546 0.04592 0.04651 0.04682 Eigenvalues --- 0.04698 0.04726 0.04877 0.04906 0.04940 Eigenvalues --- 0.05290 0.05536 0.05790 0.06118 0.06292 Eigenvalues --- 0.06809 0.07104 0.07251 0.07562 0.08033 Eigenvalues --- 0.08545 0.09019 0.09780 0.10293 0.10927 Eigenvalues --- 0.11482 0.11657 0.11915 0.11960 0.12090 Eigenvalues --- 0.12423 0.12773 0.13116 0.13347 0.13803 Eigenvalues --- 0.13942 0.14279 0.14316 0.14698 0.15157 Eigenvalues --- 0.17044 0.17563 0.17979 0.19222 0.19419 Eigenvalues --- 0.22421 0.24184 0.24384 0.24982 0.25889 Eigenvalues --- 0.27501 0.31644 0.32558 0.32739 0.32826 Eigenvalues --- 0.32988 0.33038 0.33107 0.33277 0.33331 Eigenvalues --- 0.33385 0.33748 0.33900 0.33983 0.34033 Eigenvalues --- 0.34137 0.34226 0.34251 0.34357 0.34681 Eigenvalues --- 0.34808 0.34818 0.35189 0.35238 0.35408 Eigenvalues --- 0.35498 0.36411 0.39018 0.39562 0.40154 Eigenvectors required to have negative eigenvalues: R24 R7 R10 A70 R5 1 0.70740 -0.44752 -0.39542 -0.12104 0.11721 D20 A44 D22 A18 A43 1 -0.11342 0.11190 0.08657 0.07861 -0.07270 RFO step: Lambda0=1.290979091D-06 Lambda=-8.59567407D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.26345299 RMS(Int)= 0.02859924 Iteration 2 RMS(Cart)= 0.12732741 RMS(Int)= 0.00452988 Iteration 3 RMS(Cart)= 0.00836250 RMS(Int)= 0.00136022 Iteration 4 RMS(Cart)= 0.00002771 RMS(Int)= 0.00136017 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00136017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85698 0.00021 0.00000 0.00438 0.00457 2.86155 R2 2.89358 0.00006 0.00000 0.00171 0.00030 2.89388 R3 2.08360 0.00010 0.00000 0.00054 0.00054 2.08414 R4 2.07460 -0.00002 0.00000 -0.00078 -0.00078 2.07382 R5 2.72176 -0.00001 0.00000 0.00402 0.00402 2.72578 R6 2.05740 0.00006 0.00000 0.00124 0.00124 2.05864 R7 4.45019 0.00001 0.00000 -0.03328 -0.03287 4.41732 R8 2.06647 0.00000 0.00000 0.00032 0.00032 2.06680 R9 2.07142 -0.00002 0.00000 -0.00017 -0.00017 2.07126 R10 2.40446 0.00004 0.00000 -0.01205 -0.01205 2.39241 R11 2.07965 0.00002 0.00000 -0.00015 -0.00015 2.07950 R12 2.89852 -0.00011 0.00000 -0.00072 -0.00072 2.89780 R13 2.07249 -0.00011 0.00000 -0.00073 -0.00144 2.07105 R14 2.07938 0.00001 0.00000 0.00023 0.00023 2.07961 R15 2.07967 0.00000 0.00000 -0.00001 -0.00001 2.07966 R16 2.89962 -0.00015 0.00000 -0.00240 -0.00240 2.89722 R17 2.07773 0.00000 0.00000 -0.00007 -0.00007 2.07766 R18 2.89560 -0.00006 0.00000 -0.00052 -0.00052 2.89507 R19 2.07747 0.00002 0.00000 0.00027 0.00027 2.07774 R20 2.07345 -0.00001 0.00000 -0.00005 -0.00005 2.07340 R21 2.07345 0.00000 0.00000 0.00005 0.00005 2.07350 R22 2.07182 -0.00000 0.00000 -0.00008 -0.00008 2.07174 R23 5.45667 -0.00008 0.00000 -0.05267 -0.05208 5.40459 R24 2.67704 -0.00004 0.00000 0.02762 0.02762 2.70466 R25 2.62200 0.00003 0.00000 -0.00098 -0.00098 2.62103 R26 2.93322 0.00008 0.00000 0.00075 0.00075 2.93398 R27 2.92801 -0.00018 0.00000 -0.00307 -0.00307 2.92494 R28 2.93280 0.00006 0.00000 0.00318 0.00318 2.93597 R29 2.07814 0.00000 0.00000 -0.00009 -0.00009 2.07805 R30 2.07439 0.00001 0.00000 -0.00121 -0.00121 2.07318 R31 2.07367 -0.00004 0.00000 0.00077 0.00077 2.07444 R32 2.07378 -0.00001 0.00000 -0.00041 -0.00041 2.07337 R33 2.07786 -0.00003 0.00000 0.00005 0.00005 2.07791 R34 2.07393 -0.00009 0.00000 -0.00219 -0.00219 2.07175 R35 2.07379 0.00024 0.00000 0.00339 0.00339 2.07718 R36 2.07293 0.00009 0.00000 0.00122 0.00122 2.07415 R37 2.07740 -0.00001 0.00000 0.00048 0.00048 2.07788 A1 2.03188 -0.00011 0.00000 -0.00623 -0.01158 2.02030 A2 1.80693 0.00019 0.00000 0.01941 0.02006 1.82699 A3 1.91328 -0.00003 0.00000 -0.00753 -0.00481 1.90847 A4 1.91507 0.00000 0.00000 -0.00488 -0.00163 1.91344 A5 1.93142 0.00004 0.00000 -0.00130 -0.00155 1.92986 A6 1.85355 -0.00008 0.00000 0.00250 0.00177 1.85532 A7 2.05013 0.00011 0.00000 -0.00063 -0.00040 2.04973 A8 1.98575 0.00007 0.00000 0.00440 0.00418 1.98993 A9 1.81744 -0.00001 0.00000 -0.00538 -0.00665 1.81079 A10 2.00893 -0.00009 0.00000 -0.00487 -0.00479 2.00414 A11 1.93675 -0.00013 0.00000 -0.00337 -0.00093 1.93582 A12 1.59805 0.00001 0.00000 0.01189 0.01032 1.60838 A13 1.99978 -0.00008 0.00000 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0.00000 -0.02268 -0.02769 1.11614 A70 3.08161 0.00042 0.00000 0.00333 0.00325 3.08486 A71 3.32202 -0.00051 0.00000 -0.05678 -0.05683 3.26520 D1 -3.03047 -0.00010 0.00000 0.05665 0.05476 -2.97571 D2 -0.60943 -0.00002 0.00000 0.05331 0.05154 -0.55789 D3 1.10347 0.00000 0.00000 0.06564 0.06140 1.16486 D4 -0.92779 -0.00003 0.00000 0.06091 0.06038 -0.86740 D5 1.49326 0.00006 0.00000 0.05756 0.05716 1.55042 D6 -3.07703 0.00008 0.00000 0.06990 0.06702 -3.01002 D7 1.04413 -0.00004 0.00000 0.07015 0.07025 1.11438 D8 -2.81801 0.00005 0.00000 0.06680 0.06703 -2.75099 D9 -1.10512 0.00007 0.00000 0.07914 0.07688 -1.02823 D10 0.89901 0.00016 0.00000 0.16824 0.16708 1.06609 D11 3.02194 0.00023 0.00000 0.17346 0.17305 -3.08819 D12 -1.12168 0.00008 0.00000 0.16198 0.16160 -0.96008 D13 -1.14487 -0.00002 0.00000 0.15080 0.14996 -0.99491 D14 0.97807 0.00005 0.00000 0.15603 0.15592 1.13399 D15 3.11763 -0.00010 0.00000 0.14454 0.14447 -3.02108 D16 3.09853 0.00005 0.00000 0.15147 0.14970 -3.03495 D17 -1.06172 0.00013 0.00000 0.15669 0.15567 -0.90605 D18 1.07784 -0.00002 0.00000 0.14520 0.14422 1.22206 D19 -3.13826 0.00018 0.00000 0.02625 0.02608 -3.11219 D20 -0.88504 0.00009 0.00000 0.01800 0.01786 -0.86718 D21 1.07236 0.00031 0.00000 0.04023 0.04009 1.11245 D22 0.73322 0.00004 0.00000 0.02589 0.02569 0.75891 D23 2.98644 -0.00006 0.00000 0.01764 0.01748 3.00392 D24 -1.33934 0.00016 0.00000 0.03987 0.03971 -1.29963 D25 -1.05096 0.00014 0.00000 0.01580 0.01610 -1.03486 D26 1.20227 0.00004 0.00000 0.00756 0.00789 1.21016 D27 -3.12352 0.00027 0.00000 0.02978 0.03012 -3.09340 D28 -0.50366 -0.00008 0.00000 -0.10117 -0.10078 -0.60444 D29 -2.72520 -0.00012 0.00000 -0.09472 -0.09529 -2.82049 D30 1.50361 -0.00000 0.00000 -0.09392 -0.09445 1.40916 D31 1.54692 0.00016 0.00000 0.18165 0.18166 1.72858 D32 -0.63522 0.00026 0.00000 0.20985 0.20951 -0.42570 D33 -2.68497 0.00031 0.00000 0.19570 0.19602 -2.48895 D34 -1.00117 -0.00007 0.00000 0.02645 0.02437 -0.97680 D35 1.01878 -0.00003 0.00000 0.02796 0.02586 1.04464 D36 -3.13427 -0.00010 0.00000 0.02247 0.02037 -3.11390 D37 1.12036 0.00000 0.00000 0.03199 0.03168 1.15204 D38 3.14030 0.00004 0.00000 0.03350 0.03318 -3.10970 D39 -1.01275 -0.00003 0.00000 0.02800 0.02769 -0.98505 D40 -3.13223 -0.00003 0.00000 0.03342 0.03583 -3.09640 D41 -1.11229 0.00002 0.00000 0.03493 0.03733 -1.07496 D42 1.01785 -0.00006 0.00000 0.02943 0.03184 1.04969 D43 0.47005 -0.00005 0.00000 -0.21334 -0.21571 0.25434 D44 -1.58012 -0.00014 0.00000 -0.22039 -0.22105 -1.80118 D45 2.64206 -0.00012 0.00000 -0.22257 -0.22360 2.41846 D46 1.00031 0.00008 0.00000 0.05110 0.05110 1.05141 D47 3.13326 0.00011 0.00000 0.05250 0.05250 -3.09743 D48 -1.01587 0.00008 0.00000 0.05082 0.05082 -0.96505 D49 -1.13544 0.00002 0.00000 0.04441 0.04441 -1.09103 D50 0.99751 0.00005 0.00000 0.04581 0.04581 1.04332 D51 3.13156 0.00003 0.00000 0.04413 0.04413 -3.10749 D52 3.13239 -0.00000 0.00000 0.04338 0.04338 -3.10741 D53 -1.01784 0.00003 0.00000 0.04478 0.04478 -0.97306 D54 1.11621 0.00000 0.00000 0.04310 0.04310 1.15932 D55 -1.04371 -0.00001 0.00000 0.00670 0.00670 -1.03701 D56 1.04542 -0.00000 0.00000 0.00644 0.00644 1.05186 D57 -3.14066 -0.00002 0.00000 0.00563 0.00563 -3.13502 D58 1.08685 -0.00000 0.00000 0.00738 0.00738 1.09423 D59 -3.10721 0.00000 0.00000 0.00712 0.00712 -3.10008 D60 -1.01010 -0.00001 0.00000 0.00632 0.00632 -1.00378 D61 3.10826 0.00002 0.00000 0.00848 0.00848 3.11674 D62 -1.08580 0.00002 0.00000 0.00822 0.00822 -1.07757 D63 1.01131 0.00001 0.00000 0.00742 0.00742 1.01873 D64 0.02659 0.00011 0.00000 0.20766 0.21209 0.23868 D65 1.31091 -0.00019 0.00000 -0.33960 -0.33961 0.97129 D66 -2.89469 -0.00018 0.00000 -0.33383 -0.33386 3.05463 D67 -0.80805 -0.00025 0.00000 -0.34610 -0.34606 -1.15411 D68 3.07838 -0.00003 0.00000 0.00510 0.00509 3.08347 D69 -1.09522 -0.00004 0.00000 0.00436 0.00434 -1.09088 D70 0.96828 0.00002 0.00000 0.00676 0.00675 0.97503 D71 1.00012 0.00002 0.00000 0.00317 0.00317 1.00329 D72 3.10970 0.00001 0.00000 0.00243 0.00243 3.11213 D73 -1.10999 0.00007 0.00000 0.00483 0.00483 -1.10516 D74 -1.04885 0.00005 0.00000 0.00000 0.00001 -1.04884 D75 1.06073 0.00004 0.00000 -0.00074 -0.00073 1.06000 D76 3.12423 0.00009 0.00000 0.00167 0.00167 3.12590 D77 1.03668 0.00006 0.00000 0.02476 0.02476 1.06144 D78 -3.13696 0.00001 0.00000 0.02068 0.02068 -3.11627 D79 -1.02627 -0.00002 0.00000 0.01914 0.01914 -1.00712 D80 3.13895 0.00006 0.00000 0.03340 0.03340 -3.11084 D81 -1.03469 0.00000 0.00000 0.02932 0.02932 -1.00537 D82 1.07600 -0.00003 0.00000 0.02778 0.02778 1.10378 D83 -1.09220 0.00007 0.00000 0.04260 0.04260 -1.04960 D84 1.01736 0.00002 0.00000 0.03852 0.03852 1.05588 D85 3.12805 -0.00002 0.00000 0.03698 0.03698 -3.11816 D86 -1.00221 0.00002 0.00000 -0.01441 -0.01445 -1.01667 D87 1.07280 0.00003 0.00000 -0.02267 -0.02268 1.05011 D88 -3.10602 0.00006 0.00000 -0.01357 -0.01359 -3.11961 D89 3.13963 -0.00004 0.00000 -0.02114 -0.02115 3.11848 D90 -1.06855 -0.00002 0.00000 -0.02940 -0.02938 -1.09792 D91 1.03583 0.00001 0.00000 -0.02031 -0.02029 1.01554 D92 1.08775 -0.00006 0.00000 -0.02743 -0.02743 1.06032 D93 -3.12042 -0.00004 0.00000 -0.03569 -0.03566 3.12710 D94 -1.01605 -0.00001 0.00000 -0.02660 -0.02657 -1.04262 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 1.241376 0.001800 NO RMS Displacement 0.336458 0.001200 NO Predicted change in Energy=-8.550232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066351 -0.265265 0.076484 2 6 0 0.225964 -0.021283 1.562416 3 6 0 1.556779 0.238971 2.054116 4 1 0 1.615011 0.378717 3.137288 5 1 0 2.305793 -0.486022 1.715420 6 1 0 -0.552332 0.606500 1.994736 7 6 0 -1.374858 -0.312112 -0.439111 8 1 0 -1.862008 0.655490 -0.245815 9 6 0 -1.466440 -0.636038 -1.935158 10 1 0 -0.872265 0.089883 -2.510528 11 1 0 -1.007319 -1.619203 -2.118774 12 6 0 -2.904168 -0.646766 -2.467464 13 1 0 -3.352823 0.345574 -2.316600 14 6 0 -2.997580 -1.030863 -3.947594 15 1 0 -2.427134 -0.334057 -4.574407 16 1 0 -2.594414 -2.036618 -4.120412 17 1 0 -4.035824 -1.023055 -4.299584 18 1 0 -3.505047 -1.346566 -1.869038 19 1 0 -1.929512 -1.063547 0.134312 20 1 0 0.604547 0.569374 -0.403170 21 1 0 0.605381 -1.179790 -0.201756 22 1 0 1.884864 1.325640 1.493505 23 8 0 2.298533 2.450240 0.710809 24 6 0 2.150621 3.620367 1.440644 25 6 0 2.920990 3.543723 2.786454 26 1 0 2.872821 4.477870 3.364636 27 1 0 2.513313 2.739567 3.411524 28 1 0 3.976433 3.313850 2.590871 29 6 0 2.725262 4.791000 0.606902 30 1 0 2.170616 4.879614 -0.335605 31 1 0 2.668348 5.756533 1.129963 32 1 0 3.776093 4.593537 0.364658 33 6 0 0.654976 3.923415 1.732246 34 1 0 0.107426 4.002687 0.782439 35 1 0 0.205472 3.106511 2.311317 36 1 0 0.505589 4.858324 2.291419 37 35 0 -0.662851 -1.949270 2.540675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514265 0.000000 3 C 2.527184 1.442418 0.000000 4 H 3.490212 2.137679 1.093701 0.000000 5 H 2.783873 2.136606 1.096062 1.801850 0.000000 6 H 2.196004 1.089383 2.141718 2.460627 3.072540 7 C 1.531378 2.579404 3.887720 4.712450 4.268424 8 H 2.161073 2.843826 4.141410 4.859182 4.745531 9 C 2.556095 3.933850 5.081319 6.021194 5.251569 10 H 2.774844 4.219874 5.172857 6.178008 5.318868 11 H 2.793756 4.198273 5.238360 6.204393 5.192481 12 C 3.929529 5.140903 6.413210 7.272402 6.683267 13 H 4.217906 5.290469 6.574094 7.377355 6.997763 14 C 5.115371 6.463026 7.640366 8.570791 7.777683 15 H 5.277593 6.693083 7.754821 8.735973 7.873095 16 H 5.275537 6.656624 7.780456 8.730825 7.776459 17 H 6.045830 7.316381 8.558004 9.444785 8.756986 18 H 4.208225 5.239437 6.597511 7.365793 6.881479 19 H 2.150365 2.787808 4.187652 4.864322 4.557549 20 H 1.102880 2.087038 2.655968 3.686764 2.914880 21 H 1.097418 2.144387 2.829664 3.820669 2.654860 22 H 2.801056 2.137966 1.266007 1.916117 1.873111 23 O 3.571970 3.336046 2.691539 3.262853 3.103374 24 C 4.615544 4.120770 3.487526 3.697806 4.118496 25 C 5.477343 4.633649 3.649490 3.441791 4.214786 26 H 6.417596 5.522339 4.627926 4.293813 5.261336 27 H 5.112644 4.034037 3.001749 2.540819 3.650240 28 H 5.866936 5.123168 3.949394 3.806559 4.242225 29 C 5.737330 5.506139 4.917393 5.206126 5.408486 30 H 5.573824 5.603833 5.255771 5.712070 5.745870 31 H 6.643964 6.287719 5.703783 5.836076 6.280422 32 H 6.119901 5.944292 5.171255 5.488393 5.457862 33 C 4.542364 3.971591 3.806833 3.932008 4.708356 34 H 4.326138 4.100579 4.228871 4.577257 5.084465 35 H 4.047556 3.216266 3.180405 3.179605 4.203896 36 H 5.599110 4.941680 4.743389 4.691821 5.668734 37 Br 3.072434 2.337546 3.154663 3.311212 3.411010 6 7 8 9 10 6 H 0.000000 7 C 2.728371 0.000000 8 H 2.595712 1.100423 0.000000 9 C 4.221796 1.533450 2.162960 0.000000 10 H 4.546059 2.169093 2.535434 1.100480 0.000000 11 H 4.699120 2.159824 3.068012 1.100510 1.758604 12 C 5.197406 2.562225 2.778073 1.533142 2.161743 13 H 5.147664 2.805327 2.570356 2.160440 2.501231 14 C 6.631100 3.931830 4.223326 2.559331 2.799678 15 H 6.895881 4.267135 4.476079 2.824847 2.618576 16 H 6.967869 4.244198 4.774554 2.830068 3.174827 17 H 7.376221 4.742303 4.896533 3.513122 3.800982 18 H 5.240396 2.766314 3.056577 2.159894 3.066992 19 H 2.854270 1.095952 1.761857 2.163309 3.073003 20 H 2.662649 2.167107 2.473069 2.844116 2.617603 21 H 3.058710 2.174982 3.075418 2.755502 3.020916 22 H 2.590042 4.128319 4.184899 5.180265 5.016087 23 O 3.629777 4.737795 4.631021 5.540873 5.099241 24 C 4.086119 5.605968 5.266482 6.526573 6.100321 25 C 4.617149 6.612567 6.357170 7.682029 7.373996 26 H 5.347505 7.446824 7.075631 8.548044 8.233933 27 H 3.994426 6.265621 6.071485 7.471288 7.318037 28 H 5.309881 7.138957 7.014346 8.106258 7.741324 29 C 5.493518 6.629244 6.234790 7.313356 6.690371 30 H 5.577135 6.287695 5.840662 6.797732 6.077083 31 H 6.135426 7.459086 6.959708 8.207095 7.609208 32 H 6.106463 7.158473 6.904279 7.753823 7.082149 33 C 3.539550 5.174428 4.574633 6.224056 5.918578 34 H 3.665928 4.723011 4.017425 5.601799 5.207059 35 H 2.631453 4.663612 4.101329 5.902077 5.788934 36 H 4.391495 6.142091 5.450403 7.207001 6.906172 37 Br 2.615765 3.473668 3.998410 4.733225 5.451298 11 12 13 14 15 11 H 0.000000 12 C 2.159920 0.000000 13 H 3.066084 1.099450 0.000000 14 C 2.766201 1.532006 2.163544 0.000000 15 H 3.114099 2.182787 2.533080 1.097197 0.000000 16 H 2.588370 2.181713 3.082817 1.097247 1.769973 17 H 3.779308 2.186071 2.504369 1.096317 1.771477 18 H 2.524945 1.099495 1.756935 2.162773 3.083195 19 H 2.497116 2.809430 3.165186 4.219454 4.790806 20 H 3.214231 4.248692 4.401373 5.300851 5.235122 21 H 2.543392 4.211232 4.739903 5.199501 5.388088 22 H 5.485014 6.520313 6.550633 7.680946 7.626761 23 O 5.957815 6.838198 6.747789 7.865597 7.616938 24 C 7.077792 7.683269 7.424894 8.784705 8.530777 25 C 8.133184 8.893611 8.696554 10.064975 9.890495 26 H 9.071801 9.677235 9.386744 10.875498 10.689835 27 H 7.872606 8.682099 8.541321 9.936936 9.880803 28 H 8.447103 9.413601 9.306553 10.500710 10.278818 29 C 7.902669 8.409013 8.077858 9.348179 8.925209 30 H 7.450744 7.799944 7.415540 8.642364 8.141813 31 H 8.858121 9.219363 8.798396 10.195738 9.777478 32 H 8.224756 8.950284 8.720997 9.803675 9.335715 33 C 6.950842 7.154832 6.727299 8.375358 8.209711 34 H 6.423811 6.422537 5.912008 7.573038 7.343510 35 H 6.590064 6.825957 6.457697 8.157903 8.135191 36 H 7.981044 8.036133 7.515724 9.267147 9.094023 37 Br 4.683809 5.639279 6.007943 6.956441 7.506397 16 17 18 19 20 16 H 0.000000 17 H 1.771179 0.000000 18 H 2.524700 2.508772 0.000000 19 H 4.414934 4.908933 2.564337 0.000000 20 H 5.553597 6.265056 4.765330 3.062152 0.000000 21 H 5.131151 6.193347 4.438836 2.559714 1.760722 22 H 7.929992 8.609924 6.891917 4.701604 2.410088 23 O 8.210573 8.791581 7.399520 5.527695 2.765536 24 C 9.243494 9.632430 8.222592 6.347680 3.885686 25 C 10.452975 10.929990 9.321078 7.196399 4.938255 26 H 11.329393 11.693153 10.099139 8.012783 5.883686 27 H 10.277688 10.793966 8.988964 6.703916 4.785918 28 H 10.809479 11.422932 9.878401 7.750901 5.278829 29 C 9.862191 10.177875 9.089376 7.494396 4.831128 30 H 9.212194 9.437930 8.563287 7.235539 4.586425 31 H 10.770158 10.972180 9.877188 8.285236 5.789334 32 H 10.230257 10.692396 9.658635 8.038009 5.180941 33 C 8.962931 9.102426 7.618907 5.839757 3.976447 34 H 8.234749 8.261451 6.978166 5.498719 3.666120 35 H 8.698177 8.873890 7.146553 5.165936 3.736946 36 H 9.912710 9.932592 8.479108 6.756581 5.066132 37 Br 6.936040 7.682706 5.280805 2.859986 4.076284 21 22 23 24 25 21 H 0.000000 22 H 3.284534 0.000000 23 O 4.108120 1.431245 0.000000 24 C 5.303466 2.310670 1.386988 0.000000 25 C 6.050043 2.768604 2.427234 1.552594 0.000000 26 H 7.061837 3.796544 3.388789 2.226797 1.099657 27 H 5.661921 2.464333 2.724648 2.189000 1.097078 28 H 6.273400 3.087370 2.663795 2.179578 1.097749 29 C 6.387343 3.674378 2.381607 1.547811 2.518820 30 H 6.259732 4.007247 2.648245 2.177421 3.477775 31 H 7.358117 4.514292 3.353212 2.219858 2.775666 32 H 6.611017 3.940838 2.626162 2.178753 2.774601 33 C 5.457611 2.884104 2.432049 1.553649 2.527913 34 H 5.298553 3.291122 2.686294 2.180379 3.484662 35 H 4.984761 2.580829 2.715369 2.192197 2.791228 36 H 6.533353 3.875426 3.392912 2.227664 2.794172 37 Br 3.117922 4.279305 5.610160 6.336131 6.563330 26 27 28 29 30 26 H 0.000000 27 H 1.775709 0.000000 28 H 1.780902 1.773131 0.000000 29 C 2.779374 3.481265 2.771918 0.000000 30 H 3.787647 4.328766 3.778472 1.097180 0.000000 31 H 2.582741 3.785716 3.132418 1.099585 1.778936 32 H 3.135147 3.783545 2.575608 1.096321 1.774758 33 C 2.809084 2.770359 3.484377 2.511013 2.736328 34 H 3.813260 3.780986 4.325984 2.739583 2.505150 35 H 3.178814 2.582873 3.786989 3.477337 3.743245 36 H 2.626847 3.126455 3.810751 2.787306 3.110309 37 Br 7.381601 5.729886 7.016118 7.787813 7.933169 31 32 33 34 35 31 H 0.000000 32 H 1.779144 0.000000 33 C 2.788680 3.472857 0.000000 34 H 3.123311 3.739354 1.099195 0.000000 35 H 3.805782 4.330135 1.097592 1.774884 0.000000 36 H 2.614055 3.805091 1.099566 1.779795 1.777446 37 Br 8.512720 8.200464 6.072780 6.253840 5.134931 36 37 36 H 0.000000 37 Br 6.911637 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.789055 0.190153 -0.632273 2 6 0 0.049549 -0.929522 -0.052557 3 6 0 1.224021 -1.329681 -0.788125 4 1 0 1.773631 -2.160845 -0.337263 5 1 0 1.039833 -1.517814 -1.852094 6 1 0 0.184233 -0.869394 1.026795 7 6 0 -1.890410 0.737573 0.280122 8 1 0 -1.434715 1.152873 1.191604 9 6 0 -2.747636 1.815289 -0.394537 10 1 0 -2.103589 2.630685 -0.757012 11 1 0 -3.227393 1.386243 -1.287215 12 6 0 -3.828108 2.395964 0.525203 13 1 0 -3.348233 2.856227 1.400799 14 6 0 -4.722315 3.427808 -0.169588 15 1 0 -4.132719 4.272515 -0.547329 16 1 0 -5.247470 2.983042 -1.024191 17 1 0 -5.479237 3.828643 0.514744 18 1 0 -4.449095 1.576288 0.914301 19 1 0 -2.529154 -0.094058 0.598722 20 1 0 -0.066077 0.990746 -0.861836 21 1 0 -1.209068 -0.130685 -1.594031 22 1 0 1.964904 -0.303322 -0.766830 23 8 0 2.698464 0.920024 -0.884201 24 6 0 3.706874 0.965321 0.067006 25 6 0 4.636508 -0.273493 -0.041012 26 1 0 5.482045 -0.240589 0.661291 27 1 0 4.069586 -1.191523 0.157480 28 1 0 5.038047 -0.341364 -1.060430 29 6 0 4.550115 2.240188 -0.176664 30 1 0 3.914316 3.128322 -0.072829 31 1 0 5.391066 2.336956 0.525136 32 1 0 4.953535 2.229285 -1.196005 33 6 0 3.127575 1.037100 1.506828 34 1 0 2.486730 1.925509 1.597804 35 1 0 2.508795 0.154579 1.714135 36 1 0 3.905213 1.096341 2.281951 37 35 0 -1.456446 -2.706258 0.145700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4439030 0.2428220 0.1664315 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1106.3629293970 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.48D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999544 0.002588 -0.004108 -0.029806 Ang= 3.46 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21579372. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1014. Iteration 1 A*A^-1 deviation from orthogonality is 4.87D-15 for 1918 1004. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1014. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1946 1260. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -3080.64416344 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0068 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 0.000018988 0.000564568 0.000118823 2 6 0.000521173 0.000265452 -0.000349905 3 6 -0.000097787 0.000141382 0.000231951 4 1 0.000153105 -0.000120158 -0.000136853 5 1 0.000086251 -0.000121169 0.000040744 6 1 0.000023206 -0.000189866 -0.000284075 7 6 0.000306420 0.000025178 -0.000719589 8 1 0.000247633 -0.000133670 0.000318840 9 6 0.000136031 -0.000235974 0.000090070 10 1 -0.000012114 0.000039768 0.000116270 11 1 0.000140784 0.000073149 -0.000086293 12 6 -0.000321574 0.000025327 -0.000104082 13 1 -0.000067412 -0.000041637 -0.000004043 14 6 -0.000118332 0.000006117 -0.000088052 15 1 -0.000019626 0.000038027 -0.000035152 16 1 0.000013963 0.000041308 -0.000041957 17 1 -0.000006179 0.000021427 -0.000045780 18 1 0.000030558 -0.000007537 -0.000069399 19 1 -0.000539421 -0.000342080 0.000099249 20 1 -0.000761102 0.000307859 0.000492507 21 1 0.000052804 -0.000092927 0.000007803 22 1 -0.000338000 -0.000943558 -0.001133744 23 8 -0.000064734 -0.001408538 0.002111728 24 6 0.000027940 0.000452636 -0.001035801 25 6 -0.000254314 0.000580772 -0.000159561 26 1 0.000087700 0.000048106 -0.000168717 27 1 0.000371855 0.000363496 -0.000005244 28 1 -0.000249177 0.000035367 0.000213992 29 6 -0.000324091 0.000870287 0.000892055 30 1 0.000582734 -0.000092183 -0.000493708 31 1 -0.000096289 0.000283510 -0.000052797 32 1 0.000518719 -0.000150810 -0.000361503 33 6 -0.000072257 -0.000331177 -0.000741015 34 1 0.000114464 -0.000358398 0.001125014 35 1 0.000095175 0.000404074 0.000049253 36 1 -0.000057880 0.000059429 0.000102654 37 35 -0.000129218 -0.000077559 0.000106316 ------------------------------------------------------------------- Cartesian Forces: Max 0.002111728 RMS 0.000418384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007267581 RMS 0.000648720 Search for a saddle point. Step number 17 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03723 -0.00003 0.00172 0.00274 0.00293 Eigenvalues --- 0.00344 0.00367 0.00414 0.00438 0.00675 Eigenvalues --- 0.00709 0.00966 0.01417 0.01777 0.02408 Eigenvalues --- 0.02850 0.03365 0.03449 0.03780 0.03992 Eigenvalues --- 0.04191 0.04259 0.04344 0.04369 0.04399 Eigenvalues --- 0.04537 0.04548 0.04595 0.04652 0.04687 Eigenvalues --- 0.04703 0.04728 0.04881 0.04906 0.04940 Eigenvalues --- 0.05309 0.05546 0.05816 0.06122 0.06303 Eigenvalues --- 0.06810 0.07105 0.07255 0.07569 0.08054 Eigenvalues --- 0.08576 0.09238 0.09790 0.10311 0.10945 Eigenvalues --- 0.11492 0.11658 0.11922 0.11961 0.12107 Eigenvalues --- 0.12425 0.12803 0.13144 0.13349 0.13803 Eigenvalues --- 0.13974 0.14279 0.14316 0.14710 0.15157 Eigenvalues --- 0.17044 0.17562 0.17984 0.19281 0.19465 Eigenvalues --- 0.22431 0.24187 0.24386 0.24984 0.25891 Eigenvalues --- 0.27572 0.31653 0.32681 0.32740 0.32827 Eigenvalues --- 0.32989 0.33038 0.33108 0.33277 0.33332 Eigenvalues --- 0.33385 0.33755 0.33901 0.33984 0.34036 Eigenvalues --- 0.34141 0.34227 0.34251 0.34357 0.34682 Eigenvalues --- 0.34808 0.34818 0.35189 0.35239 0.35409 Eigenvalues --- 0.35499 0.36417 0.39019 0.39573 0.40184 Eigenvectors required to have negative eigenvalues: R24 R7 R10 A70 R5 1 0.70722 -0.44604 -0.39526 -0.12190 0.11728 A44 D20 D22 A18 A43 1 0.11212 -0.11051 0.08762 0.07867 -0.07173 RFO step: Lambda0=2.547391791D-05 Lambda=-1.64480178D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15480703 RMS(Int)= 0.00740561 Iteration 2 RMS(Cart)= 0.01630297 RMS(Int)= 0.00017100 Iteration 3 RMS(Cart)= 0.00013268 RMS(Int)= 0.00015882 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86155 -0.00024 0.00000 -0.00505 -0.00525 2.85630 R2 2.89388 0.00022 0.00000 0.00160 0.00162 2.89551 R3 2.08414 -0.00035 0.00000 -0.00115 -0.00115 2.08299 R4 2.07382 0.00010 0.00000 0.00090 0.00090 2.07472 R5 2.72578 0.00052 0.00000 -0.00469 -0.00469 2.72109 R6 2.05864 -0.00024 0.00000 -0.00046 -0.00046 2.05818 R7 4.41732 0.00018 0.00000 0.04327 0.04336 4.46068 R8 2.06680 -0.00015 0.00000 -0.00079 -0.00079 2.06600 R9 2.07126 0.00013 0.00000 0.00001 0.00001 2.07126 R10 2.39241 -0.00018 0.00000 0.01397 0.01397 2.40638 R11 2.07950 -0.00018 0.00000 -0.00028 -0.00028 2.07922 R12 2.89780 0.00025 0.00000 0.00025 0.00025 2.89805 R13 2.07105 0.00056 0.00000 0.00148 0.00143 2.07248 R14 2.07961 -0.00004 0.00000 -0.00003 -0.00003 2.07958 R15 2.07966 0.00001 0.00000 0.00005 0.00005 2.07972 R16 2.89722 0.00059 0.00000 0.00120 0.00120 2.89842 R17 2.07766 -0.00002 0.00000 0.00007 0.00007 2.07773 R18 2.89507 0.00017 0.00000 0.00018 0.00018 2.89525 R19 2.07774 -0.00004 0.00000 -0.00020 -0.00020 2.07755 R20 2.07340 0.00003 0.00000 0.00004 0.00004 2.07344 R21 2.07350 -0.00002 0.00000 -0.00005 -0.00005 2.07344 R22 2.07174 0.00002 0.00000 0.00007 0.00007 2.07181 R23 5.40459 0.00018 0.00000 -0.01234 -0.01231 5.39228 R24 2.70466 0.00003 0.00000 -0.03027 -0.03027 2.67439 R25 2.62103 0.00145 0.00000 0.00108 0.00108 2.62211 R26 2.93398 -0.00019 0.00000 -0.00180 -0.00180 2.93218 R27 2.92494 0.00097 0.00000 0.00354 0.00354 2.92847 R28 2.93597 -0.00000 0.00000 -0.00222 -0.00222 2.93376 R29 2.07805 -0.00005 0.00000 -0.00057 -0.00057 2.07749 R30 2.07318 -0.00041 0.00000 -0.00040 -0.00040 2.07277 R31 2.07444 -0.00029 0.00000 -0.00076 -0.00076 2.07369 R32 2.07337 0.00013 0.00000 0.00135 0.00135 2.07472 R33 2.07791 0.00023 0.00000 0.00023 0.00023 2.07815 R34 2.07175 0.00060 0.00000 0.00270 0.00270 2.07445 R35 2.07718 -0.00105 0.00000 -0.00317 -0.00317 2.07401 R36 2.07415 -0.00031 0.00000 -0.00057 -0.00057 2.07358 R37 2.07788 0.00011 0.00000 0.00030 0.00030 2.07817 A1 2.02030 0.00049 0.00000 0.01198 0.01158 2.03188 A2 1.82699 -0.00043 0.00000 -0.01888 -0.01852 1.80847 A3 1.90847 0.00001 0.00000 0.00510 0.00491 1.91338 A4 1.91344 -0.00007 0.00000 -0.00380 -0.00369 1.90975 A5 1.92986 -0.00033 0.00000 0.00224 0.00227 1.93214 A6 1.85532 0.00032 0.00000 0.00150 0.00147 1.85679 A7 2.04973 0.00059 0.00000 0.00762 0.00792 2.05765 A8 1.98993 -0.00064 0.00000 -0.00588 -0.00595 1.98398 A9 1.81079 -0.00009 0.00000 0.00613 0.00553 1.81632 A10 2.00414 0.00015 0.00000 0.00315 0.00299 2.00713 A11 1.93582 -0.00026 0.00000 -0.00508 -0.00486 1.93096 A12 1.60838 0.00011 0.00000 -0.01004 -0.00990 1.59848 A13 1.99301 -0.00018 0.00000 0.00079 0.00078 1.99379 A14 1.98866 0.00019 0.00000 0.00597 0.00568 1.99434 A15 1.81627 0.00018 0.00000 -0.00860 -0.00865 1.80762 A16 1.93282 -0.00006 0.00000 0.00302 0.00318 1.93600 A17 1.89134 0.00042 0.00000 0.01000 0.01007 1.90141 A18 1.82743 -0.00055 0.00000 -0.01290 -0.01282 1.81461 A19 1.90772 -0.00018 0.00000 -0.00341 -0.00318 1.90454 A20 1.97267 0.00016 0.00000 -0.00179 -0.00189 1.97078 A21 1.89770 -0.00004 0.00000 0.00636 0.00595 1.90365 A22 1.90782 0.00001 0.00000 -0.00166 -0.00174 1.90607 A23 1.86182 -0.00011 0.00000 -0.00321 -0.00331 1.85852 A24 1.91282 0.00013 0.00000 0.00363 0.00406 1.91688 A25 1.91611 -0.00023 0.00000 -0.00286 -0.00286 1.91325 A26 1.90348 0.00011 0.00000 0.00350 0.00350 1.90698 A27 1.97819 0.00010 0.00000 -0.00075 -0.00075 1.97743 A28 1.85128 -0.00001 0.00000 -0.00039 -0.00039 1.85089 A29 1.90647 0.00006 0.00000 -0.00001 -0.00001 1.90646 A30 1.90397 -0.00003 0.00000 0.00056 0.00056 1.90453 A31 1.90574 0.00000 0.00000 0.00062 0.00062 1.90636 A32 1.97619 0.00025 0.00000 0.00091 0.00091 1.97710 A33 1.90496 -0.00010 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1.96824 A52 1.92376 0.00050 0.00000 0.00631 0.00630 1.93006 A53 1.91024 0.00016 0.00000 0.00391 0.00390 1.91414 A54 1.88265 -0.00008 0.00000 -0.00055 -0.00054 1.88211 A55 1.88986 -0.00006 0.00000 -0.00251 -0.00251 1.88736 A56 1.88105 -0.00026 0.00000 -0.00178 -0.00180 1.87925 A57 1.91360 0.00049 0.00000 0.00072 0.00072 1.91431 A58 1.96997 0.00019 0.00000 0.00106 0.00106 1.97103 A59 1.91628 -0.00007 0.00000 0.00374 0.00373 1.92002 A60 1.88762 -0.00016 0.00000 0.00281 0.00280 1.89042 A61 1.88523 -0.00049 0.00000 -0.00765 -0.00765 1.87758 A62 1.88902 0.00000 0.00000 -0.00115 -0.00115 1.88786 A63 1.90861 0.00062 0.00000 0.00584 0.00583 1.91444 A64 1.92633 -0.00000 0.00000 -0.00377 -0.00377 1.92256 A65 1.97369 -0.00005 0.00000 0.00181 0.00180 1.97549 A66 1.88131 -0.00030 0.00000 -0.00282 -0.00281 1.87850 A67 1.88644 -0.00014 0.00000 0.00156 0.00154 1.88798 A68 1.88481 -0.00016 0.00000 -0.00284 -0.00284 1.88197 A69 1.11614 0.00024 0.00000 0.01143 0.01075 1.12690 A70 3.08486 -0.00133 0.00000 -0.03050 -0.03057 3.05428 A71 3.26520 0.00282 0.00000 0.04359 0.04360 3.30879 D1 -2.97571 -0.00034 0.00000 -0.04513 -0.04514 -3.02085 D2 -0.55789 -0.00018 0.00000 -0.03778 -0.03774 -0.59562 D3 1.16486 -0.00030 0.00000 -0.04809 -0.04820 1.11666 D4 -0.86740 -0.00044 0.00000 -0.05636 -0.05632 -0.92373 D5 1.55042 -0.00028 0.00000 -0.04902 -0.04892 1.50150 D6 -3.01002 -0.00040 0.00000 -0.05933 -0.05938 -3.06940 D7 1.11438 -0.00028 0.00000 -0.06179 -0.06171 1.05267 D8 -2.75099 -0.00012 0.00000 -0.05445 -0.05430 -2.80529 D9 -1.02823 -0.00024 0.00000 -0.06476 -0.06477 -1.09300 D10 1.06609 -0.00027 0.00000 -0.02939 -0.02914 1.03696 D11 -3.08819 -0.00026 0.00000 -0.03519 -0.03491 -3.12311 D12 -0.96008 -0.00002 0.00000 -0.02722 -0.02673 -0.98681 D13 -0.99491 0.00001 0.00000 -0.01011 -0.01007 -1.00498 D14 1.13399 0.00002 0.00000 -0.01591 -0.01585 1.11814 D15 -3.02108 0.00026 0.00000 -0.00794 -0.00767 -3.02875 D16 -3.03495 -0.00015 0.00000 -0.01098 -0.01098 -3.04594 D17 -0.90605 -0.00014 0.00000 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-0.02629 -0.02644 1.01820 D36 -3.11390 0.00007 0.00000 -0.02355 -0.02370 -3.13760 D37 1.15204 -0.00006 0.00000 -0.03298 -0.03294 1.11910 D38 -3.10970 -0.00014 0.00000 -0.03306 -0.03303 3.14046 D39 -0.98505 -0.00003 0.00000 -0.03033 -0.03029 -1.01534 D40 -3.09640 -0.00010 0.00000 -0.03573 -0.03562 -3.13202 D41 -1.07496 -0.00018 0.00000 -0.03582 -0.03571 -1.11067 D42 1.04969 -0.00008 0.00000 -0.03308 -0.03297 1.01672 D43 0.25434 0.00001 0.00000 0.05918 0.05962 0.31396 D44 -1.80118 0.00030 0.00000 0.06164 0.06209 -1.73908 D45 2.41846 0.00027 0.00000 0.06350 0.06389 2.48235 D46 1.05141 -0.00019 0.00000 -0.04716 -0.04716 1.00424 D47 -3.09743 -0.00023 0.00000 -0.04747 -0.04747 3.13829 D48 -0.96505 -0.00017 0.00000 -0.04728 -0.04728 -1.01233 D49 -1.09103 0.00000 0.00000 -0.04294 -0.04294 -1.13398 D50 1.04332 -0.00004 0.00000 -0.04325 -0.04325 1.00007 D51 -3.10749 0.00002 0.00000 -0.04306 -0.04306 3.13263 D52 -3.10741 0.00000 0.00000 -0.04278 -0.04278 3.13299 D53 -0.97306 -0.00004 0.00000 -0.04308 -0.04308 -1.01614 D54 1.15932 0.00002 0.00000 -0.04290 -0.04290 1.11642 D55 -1.03701 -0.00004 0.00000 -0.00486 -0.00486 -1.04187 D56 1.05186 -0.00003 0.00000 -0.00451 -0.00451 1.04735 D57 -3.13502 -0.00000 0.00000 -0.00403 -0.00403 -3.13906 D58 1.09423 0.00002 0.00000 -0.00422 -0.00422 1.09001 D59 -3.10008 0.00002 0.00000 -0.00387 -0.00387 -3.10395 D60 -1.00378 0.00005 0.00000 -0.00339 -0.00339 -1.00717 D61 3.11674 -0.00005 0.00000 -0.00444 -0.00444 3.11230 D62 -1.07757 -0.00005 0.00000 -0.00409 -0.00409 -1.08166 D63 1.01873 -0.00002 0.00000 -0.00361 -0.00361 1.01511 D64 0.23868 -0.00029 0.00000 -0.07151 -0.07123 0.16745 D65 0.97129 0.00088 0.00000 0.08416 0.08416 1.05545 D66 3.05463 0.00026 0.00000 0.08153 0.08154 3.13617 D67 -1.15411 0.00099 0.00000 0.08544 0.08544 -1.06867 D68 3.08347 -0.00018 0.00000 -0.02105 -0.02105 3.06242 D69 -1.09088 -0.00011 0.00000 -0.02097 -0.02098 -1.11186 D70 0.97503 -0.00003 0.00000 -0.01698 -0.01697 0.95805 D71 1.00329 0.00007 0.00000 -0.02213 -0.02211 0.98117 D72 3.11213 0.00014 0.00000 -0.02205 -0.02205 3.09008 D73 -1.10516 0.00022 0.00000 -0.01806 -0.01804 -1.12319 D74 -1.04884 -0.00022 0.00000 -0.02255 -0.02256 -1.07140 D75 1.06000 -0.00015 0.00000 -0.02247 -0.02249 1.03750 D76 3.12590 -0.00007 0.00000 -0.01848 -0.01849 3.10742 D77 1.06144 -0.00055 0.00000 -0.08712 -0.08712 0.97432 D78 -3.11627 -0.00029 0.00000 -0.08234 -0.08234 3.08458 D79 -1.00712 -0.00021 0.00000 -0.08045 -0.08045 -1.08757 D80 -3.11084 0.00008 0.00000 -0.07995 -0.07995 3.09240 D81 -1.00537 0.00034 0.00000 -0.07517 -0.07516 -1.08053 D82 1.10378 0.00042 0.00000 -0.07328 -0.07328 1.03051 D83 -1.04960 -0.00051 0.00000 -0.08528 -0.08528 -1.13488 D84 1.05588 -0.00025 0.00000 -0.08050 -0.08050 0.97537 D85 -3.11816 -0.00017 0.00000 -0.07861 -0.07862 3.08641 D86 -1.01667 0.00046 0.00000 0.00729 0.00730 -1.00936 D87 1.05011 0.00047 0.00000 0.00515 0.00515 1.05526 D88 -3.11961 0.00023 0.00000 0.00002 0.00002 -3.11959 D89 3.11848 -0.00036 0.00000 0.00093 0.00093 3.11942 D90 -1.09792 -0.00034 0.00000 -0.00121 -0.00122 -1.09914 D91 1.01554 -0.00058 0.00000 -0.00634 -0.00635 1.00919 D92 1.06032 0.00048 0.00000 0.00789 0.00790 1.06822 D93 3.12710 0.00049 0.00000 0.00575 0.00575 3.13285 D94 -1.04262 0.00025 0.00000 0.00062 0.00062 -1.04200 Item Value Threshold Converged? Maximum Force 0.007268 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.665758 0.001800 NO RMS Displacement 0.165398 0.001200 NO Predicted change in Energy=-9.631391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051301 -0.275150 0.148386 2 6 0 0.198236 -0.112206 1.643866 3 6 0 1.517503 0.126732 2.169089 4 1 0 1.556048 0.226823 3.257098 5 1 0 2.278295 -0.577665 1.813587 6 1 0 -0.592939 0.482154 2.098843 7 6 0 -1.380378 -0.363773 -0.390306 8 1 0 -1.924589 0.553505 -0.120051 9 6 0 -1.435535 -0.553693 -1.911082 10 1 0 -0.905056 0.273587 -2.406285 11 1 0 -0.890410 -1.470409 -2.182479 12 6 0 -2.865063 -0.637944 -2.460466 13 1 0 -3.413991 0.273311 -2.182687 14 6 0 -2.919704 -0.823065 -3.980362 15 1 0 -2.428597 0.010132 -4.498513 16 1 0 -2.411736 -1.746778 -4.284689 17 1 0 -3.953643 -0.876941 -4.340996 18 1 0 -3.389941 -1.470759 -1.970996 19 1 0 -1.899783 -1.191772 0.107093 20 1 0 0.541583 0.623645 -0.260013 21 1 0 0.646914 -1.133367 -0.189375 22 1 0 1.853546 1.235118 1.639843 23 8 0 2.277028 2.325347 0.843016 24 6 0 2.134610 3.578809 1.420830 25 6 0 2.957994 3.704709 2.729944 26 1 0 2.921337 4.715744 3.160119 27 1 0 2.587279 3.003560 3.487621 28 1 0 4.008124 3.455890 2.531222 29 6 0 2.651636 4.640203 0.417017 30 1 0 2.117806 4.537964 -0.536896 31 1 0 2.520466 5.670780 0.777659 32 1 0 3.719345 4.480464 0.218181 33 6 0 0.646161 3.886668 1.736945 34 1 0 0.052034 3.824267 0.816256 35 1 0 0.247785 3.144779 2.440469 36 1 0 0.493992 4.883188 2.176470 37 35 0 -0.701053 -2.106929 2.529457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511489 0.000000 3 C 2.528735 1.439937 0.000000 4 H 3.490033 2.135676 1.093283 0.000000 5 H 2.797125 2.138247 1.096066 1.803487 0.000000 6 H 2.189255 1.089140 2.141314 2.454566 3.073853 7 C 1.532236 2.587114 3.897283 4.719635 4.276538 8 H 2.159368 2.839183 4.155755 4.860729 4.762639 9 C 2.555324 3.937229 5.082442 6.022364 5.259873 10 H 2.782458 4.215425 5.179228 6.175202 5.354033 11 H 2.783594 4.203662 5.223509 6.201189 5.177472 12 C 3.929747 5.148373 6.420623 7.279051 6.687697 13 H 4.212239 5.276297 6.578683 7.368494 7.006888 14 C 5.116018 6.469838 7.642425 8.574115 7.787763 15 H 5.274936 6.681619 7.748691 8.722032 7.895754 16 H 5.280568 6.680684 7.784614 8.747397 7.781528 17 H 6.046179 7.324034 8.562827 9.450186 8.763874 18 H 4.214666 5.271423 6.616290 7.394427 6.873833 19 H 2.156068 2.815816 4.203347 4.886483 4.554732 20 H 1.102270 2.069811 2.664560 3.681939 2.959583 21 H 1.097895 2.145892 2.812139 3.815078 2.642359 22 H 2.784500 2.134327 1.273400 1.928906 1.869968 23 O 3.492700 3.302181 2.677547 3.278934 3.060962 24 C 4.562049 4.174072 3.585742 3.865543 4.177461 25 C 5.563504 4.833701 3.897626 3.786691 4.431752 26 H 6.497436 5.746600 4.900196 4.692955 5.499712 27 H 5.322745 4.337622 3.340522 2.971001 3.965229 28 H 5.937593 5.294710 4.173443 4.119035 4.447120 29 C 5.567279 5.487232 4.972669 5.361370 5.414420 30 H 5.282625 5.483115 5.209769 5.770260 5.632068 31 H 6.468914 6.291741 5.803317 6.059240 6.338365 32 H 6.006270 5.960151 5.254439 5.657590 5.496054 33 C 4.494230 4.024959 3.883697 4.066107 4.753946 34 H 4.153465 4.025188 4.201134 4.600149 5.032685 35 H 4.121670 3.353354 3.285489 3.300439 4.286320 36 H 5.560355 5.032405 4.865337 4.896678 5.756417 37 Br 3.096925 2.360490 3.168769 3.327216 3.424563 6 7 8 9 10 6 H 0.000000 7 C 2.744360 0.000000 8 H 2.588798 1.100274 0.000000 9 C 4.226399 1.533582 2.161679 0.000000 10 H 4.520740 2.167101 2.518862 1.100466 0.000000 11 H 4.714945 2.162544 3.069098 1.100539 1.758358 12 C 5.215790 2.562230 2.789549 1.533777 2.162279 13 H 5.131612 2.784616 2.559549 2.161479 2.518878 14 C 6.638837 3.933062 4.217487 2.560710 2.781936 15 H 6.864222 4.256281 4.440744 2.828227 2.601539 16 H 7.001831 4.259416 4.782554 2.830270 3.143304 17 H 7.390060 4.742677 4.896898 3.514233 3.789551 18 H 5.310431 2.786098 3.109807 2.159699 3.067062 19 H 2.911518 1.096709 1.760171 2.166957 3.074707 20 H 2.621329 2.164695 2.471137 2.832164 2.611855 21 H 3.063182 2.177742 3.076195 2.763493 3.050052 22 H 2.600563 4.139592 4.223285 5.160133 4.990549 23 O 3.634718 4.704154 4.660527 5.445829 4.989322 24 C 4.181926 5.583842 5.291869 6.397276 5.900073 25 C 4.836556 6.716395 6.472416 7.679597 7.285369 26 H 5.603547 7.543988 7.181000 8.512719 8.084485 27 H 4.289521 6.489958 6.274952 7.614663 7.374774 28 H 5.495438 7.222264 7.116893 8.089762 7.658026 29 C 5.535809 6.476780 6.158846 7.007251 6.299876 30 H 5.544805 6.023770 5.691277 6.359214 5.551327 31 H 6.193599 7.279873 6.837464 7.850054 7.141527 32 H 6.174072 7.060032 6.883996 7.513274 6.780171 33 C 3.641024 5.167040 4.600779 6.112149 5.712003 34 H 3.637409 4.587731 3.934666 5.368219 4.889594 35 H 2.813023 4.793134 4.241482 5.953844 5.750114 36 H 4.533933 6.134508 5.465318 7.070420 6.648864 37 Br 2.626873 3.467721 3.949030 4.761343 5.483613 11 12 13 14 15 11 H 0.000000 12 C 2.160910 0.000000 13 H 3.067412 1.099485 0.000000 14 C 2.787377 1.532103 2.162868 0.000000 15 H 3.149926 2.182691 2.530477 1.097216 0.000000 16 H 2.609617 2.182386 3.082805 1.097219 1.769954 17 H 3.794048 2.185982 2.504516 1.096353 1.771292 18 H 2.508461 1.099390 1.757035 2.162910 3.083109 19 H 2.517659 2.798366 3.111652 4.228885 4.789135 20 H 3.183008 4.247216 4.412026 5.283415 5.211837 21 H 2.539572 4.211566 4.737402 5.214272 5.416182 22 H 5.427644 6.525808 6.579039 7.655504 7.583980 23 O 5.796037 6.792289 6.764127 7.757802 7.485657 24 C 6.901389 7.605405 7.395851 8.607871 8.282326 25 C 8.107031 8.927877 8.747035 10.003813 9.742477 26 H 9.018939 9.681704 9.403040 10.760234 10.460365 27 H 8.016281 8.852589 8.696085 10.036966 9.894340 28 H 8.395417 9.429588 9.350803 10.426168 10.135176 29 C 7.526157 8.159211 7.913282 8.956789 8.450370 30 H 6.917937 7.437684 7.176118 8.122475 7.540919 31 H 8.449442 8.904459 8.550678 9.716184 9.185541 32 H 7.901006 8.759434 8.622573 9.477982 8.945851 33 C 6.813311 7.100639 6.701096 8.220984 7.960063 34 H 6.157452 6.257611 5.797955 7.310025 6.996280 35 H 6.630768 6.929500 6.559534 8.185587 8.070842 36 H 7.828486 7.954076 7.451546 9.062076 8.766048 37 Br 4.758503 5.633843 5.935475 6.996317 7.540471 16 17 18 19 20 16 H 0.000000 17 H 1.771232 0.000000 18 H 2.527102 2.507445 0.000000 19 H 4.456217 4.909475 2.572325 0.000000 20 H 5.526212 6.254058 4.771884 3.064437 0.000000 21 H 5.148127 6.202164 4.425404 2.564561 1.761583 22 H 7.885710 8.599690 6.917665 4.725103 2.388430 23 O 8.053575 8.714923 7.378592 5.509760 2.669125 24 C 9.032390 9.493111 8.217255 6.384408 3.754458 25 C 10.380645 10.897726 9.443547 7.379219 4.926645 26 H 11.208525 11.610780 10.219266 8.213581 5.840018 27 H 10.390605 10.914632 9.248956 7.011599 4.888111 28 H 10.711629 11.374996 9.963594 7.898134 5.275368 29 C 9.409426 9.833986 8.918919 7.404283 4.587312 30 H 8.605852 8.980806 8.276272 7.027491 4.228834 31 H 10.245689 10.535054 9.669002 8.190414 5.519630 32 H 9.830795 10.409737 9.526358 7.985061 5.020148 33 C 8.794687 8.988411 7.664266 5.910059 3.827021 34 H 7.945209 8.046369 6.903135 5.428918 3.412037 35 H 8.730872 8.933895 7.348283 5.372370 3.706081 36 H 9.702900 9.769232 8.524028 6.849644 4.907384 37 Br 7.034822 7.700346 5.280994 2.853474 4.096501 21 22 23 24 25 21 H 0.000000 22 H 3.226720 0.000000 23 O 3.960531 1.415228 0.000000 24 C 5.197172 2.370622 1.387558 0.000000 25 C 6.104956 2.916676 2.434513 1.551642 0.000000 26 H 7.113664 3.945399 3.390885 2.221867 1.099358 27 H 5.865107 2.660834 2.747757 2.192589 1.096865 28 H 6.305605 3.220029 2.669243 2.181315 1.097348 29 C 6.141720 3.704977 2.383351 1.549681 2.513690 30 H 5.869267 3.964444 2.612505 2.180126 3.474547 31 H 7.123326 4.567630 3.354915 2.222363 2.805047 32 H 6.412567 4.004322 2.667437 2.184200 2.736860 33 C 5.376937 2.915120 2.428283 1.552477 2.522643 34 H 5.093458 3.259975 2.682923 2.182402 3.481537 35 H 5.037649 2.620358 2.709456 2.188186 2.782544 36 H 6.466803 3.929983 3.391145 2.228009 2.786835 37 Br 3.186987 4.299613 5.599832 6.449624 6.870513 26 27 28 29 30 26 H 0.000000 27 H 1.774944 0.000000 28 H 1.778721 1.771469 0.000000 29 C 2.757364 3.480136 2.777142 0.000000 30 H 3.787504 4.332613 3.762649 1.097896 0.000000 31 H 2.597866 3.802949 3.192780 1.099708 1.781421 32 H 3.057315 3.761922 2.546233 1.097750 1.771545 33 C 2.808775 2.759110 3.481269 2.516337 2.785727 34 H 3.810686 3.773224 4.327523 2.753738 2.570564 35 H 3.183349 2.567042 3.774278 3.479821 3.781884 36 H 2.624425 3.103864 3.809481 2.794663 3.180928 37 Br 7.750375 6.152098 7.288436 7.824750 7.842391 31 32 33 34 35 31 H 0.000000 32 H 1.779657 0.000000 33 C 2.759765 3.479036 0.000000 34 H 3.082898 3.773255 1.097519 0.000000 35 H 3.782949 4.332937 1.097292 1.771465 0.000000 36 H 2.585260 3.794730 1.099723 1.779556 1.775495 37 Br 8.598822 8.262908 6.194051 6.219428 5.337475 36 37 36 H 0.000000 37 Br 7.100314 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.732995 0.177067 -0.587394 2 6 0 0.004481 -1.014780 -0.021506 3 6 0 1.155620 -1.497620 -0.739256 4 1 0 1.637858 -2.365806 -0.282128 5 1 0 0.982540 -1.663917 -1.808718 6 1 0 0.116005 -0.986154 1.061531 7 6 0 -1.848987 0.764302 0.282928 8 1 0 -1.423772 1.086830 1.245098 9 6 0 -2.559591 1.951726 -0.378087 10 1 0 -1.825224 2.736030 -0.615989 11 1 0 -2.984261 1.630338 -1.341181 12 6 0 -3.674971 2.549986 0.488219 13 1 0 -3.254219 2.863612 1.454383 14 6 0 -4.381516 3.739122 -0.170634 15 1 0 -3.674761 4.550808 -0.384048 16 1 0 -4.845259 3.446462 -1.120993 17 1 0 -5.170113 4.144622 0.474095 18 1 0 -4.411971 1.766896 0.716822 19 1 0 -2.576429 -0.023623 0.512652 20 1 0 0.059276 0.930902 -0.725377 21 1 0 -1.109098 -0.064106 -1.590268 22 1 0 1.962050 -0.512616 -0.707879 23 8 0 2.712769 0.677092 -0.862425 24 6 0 3.729566 0.866592 0.062525 25 6 0 4.780870 -0.273006 0.001940 26 1 0 5.635258 -0.099798 0.671721 27 1 0 4.326256 -1.232168 0.278431 28 1 0 5.163472 -0.368575 -1.022099 29 6 0 4.442188 2.203621 -0.263104 30 1 0 3.708392 3.020171 -0.275996 31 1 0 5.228969 2.457522 0.462062 32 1 0 4.899040 2.152693 -1.259973 33 6 0 3.167477 0.949530 1.507296 34 1 0 2.437758 1.766616 1.573839 35 1 0 2.647804 0.018050 1.764855 36 1 0 3.945363 1.121794 2.265325 37 35 0 -1.647712 -2.694073 0.127305 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4295864 0.2457892 0.1653941 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1103.0872811290 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999786 0.001779 0.001161 0.020595 Ang= 2.37 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 22032300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1844 1009. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 937. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-11 for 2021 1975. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -3080.64466071 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0068 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 -0.000005266 0.000123431 -0.000334356 2 6 -0.000262063 0.000262854 0.000190126 3 6 -0.000446066 0.000073210 0.000004928 4 1 0.000360623 0.000118585 0.000077691 5 1 -0.000177525 -0.000076330 -0.000024828 6 1 0.000055807 -0.000161755 0.000224700 7 6 0.000313371 -0.000187893 0.000296183 8 1 0.000007161 -0.000026473 0.000215339 9 6 -0.000098068 0.000133049 0.000007025 10 1 0.000015170 0.000017245 0.000066474 11 1 0.000010795 0.000080556 0.000001302 12 6 -0.000075880 -0.000037402 -0.000104547 13 1 0.000036387 0.000011386 -0.000032624 14 6 -0.000058649 -0.000043150 -0.000052265 15 1 -0.000000559 0.000010540 -0.000000301 16 1 0.000016839 0.000007757 -0.000035566 17 1 0.000007167 -0.000020168 -0.000027357 18 1 -0.000079093 0.000080843 0.000027551 19 1 0.000229634 -0.000201060 -0.000182736 20 1 0.000398027 -0.000061275 -0.000200430 21 1 -0.000072766 -0.000023224 0.000198413 22 1 -0.000610905 0.000843589 -0.000283340 23 8 0.002212716 -0.000153338 0.000575424 24 6 -0.001501096 -0.000045820 -0.000924108 25 6 0.000041443 -0.000030567 -0.000322331 26 1 -0.000056092 -0.000002896 0.000138393 27 1 -0.000259202 -0.000499001 0.000096094 28 1 0.000048376 -0.000048174 -0.000231729 29 6 0.000015380 0.000099085 -0.000321133 30 1 -0.000167881 0.000066504 0.000543113 31 1 0.000127434 -0.000094891 0.000062576 32 1 -0.000018935 -0.000163114 -0.000050807 33 6 -0.000130100 -0.000162077 0.000329806 34 1 0.000072012 0.000133823 0.000095285 35 1 0.000014523 0.000015597 0.000188621 36 1 0.000113440 0.000024161 -0.000123483 37 35 -0.000076160 -0.000063604 -0.000087102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212716 RMS 0.000332928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002346348 RMS 0.000262442 Search for a saddle point. Step number 18 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 11 12 13 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03734 0.00106 0.00129 0.00236 0.00273 Eigenvalues --- 0.00344 0.00373 0.00409 0.00429 0.00643 Eigenvalues --- 0.00720 0.00970 0.01422 0.01783 0.02408 Eigenvalues --- 0.02856 0.03374 0.03448 0.03780 0.03990 Eigenvalues --- 0.04192 0.04259 0.04344 0.04369 0.04399 Eigenvalues --- 0.04534 0.04548 0.04597 0.04660 0.04701 Eigenvalues --- 0.04718 0.04728 0.04882 0.04907 0.04940 Eigenvalues --- 0.05304 0.05545 0.05820 0.06118 0.06397 Eigenvalues --- 0.06810 0.07105 0.07252 0.07592 0.08077 Eigenvalues --- 0.08569 0.09444 0.09790 0.10325 0.10942 Eigenvalues --- 0.11505 0.11657 0.11922 0.11962 0.12114 Eigenvalues --- 0.12434 0.12804 0.13141 0.13350 0.13803 Eigenvalues --- 0.13975 0.14280 0.14316 0.14717 0.15157 Eigenvalues --- 0.17044 0.17572 0.17989 0.19289 0.19460 Eigenvalues --- 0.22431 0.24186 0.24388 0.24984 0.25891 Eigenvalues --- 0.27556 0.31662 0.32657 0.32741 0.32827 Eigenvalues --- 0.32990 0.33038 0.33108 0.33277 0.33335 Eigenvalues --- 0.33385 0.33754 0.33903 0.33988 0.34036 Eigenvalues --- 0.34142 0.34227 0.34252 0.34357 0.34682 Eigenvalues --- 0.34809 0.34819 0.35190 0.35239 0.35409 Eigenvalues --- 0.35500 0.36417 0.39023 0.39571 0.40209 Eigenvectors required to have negative eigenvalues: R24 R7 R10 A70 R5 1 0.70739 -0.44938 -0.39534 -0.11945 0.11740 D20 A44 D22 A18 A43 1 -0.11019 0.10795 0.09001 0.07869 -0.07343 RFO step: Lambda0=1.505159765D-05 Lambda=-5.14843979D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11002607 RMS(Int)= 0.00235189 Iteration 2 RMS(Cart)= 0.00696191 RMS(Int)= 0.00027044 Iteration 3 RMS(Cart)= 0.00003145 RMS(Int)= 0.00027009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85630 0.00006 0.00000 0.00101 0.00120 2.85750 R2 2.89551 -0.00018 0.00000 -0.00151 -0.00182 2.89369 R3 2.08299 0.00020 0.00000 0.00070 0.00070 2.08369 R4 2.07472 -0.00009 0.00000 -0.00022 -0.00022 2.07451 R5 2.72109 -0.00034 0.00000 0.00215 0.00215 2.72324 R6 2.05818 -0.00003 0.00000 -0.00047 -0.00047 2.05770 R7 4.46068 0.00009 0.00000 -0.01985 -0.01978 4.44090 R8 2.06600 0.00011 0.00000 0.00062 0.00062 2.06662 R9 2.07126 -0.00007 0.00000 0.00008 0.00008 2.07134 R10 2.40638 0.00011 0.00000 -0.00403 -0.00403 2.40234 R11 2.07922 0.00003 0.00000 0.00045 0.00045 2.07966 R12 2.89805 0.00010 0.00000 0.00041 0.00041 2.89846 R13 2.07248 -0.00005 0.00000 -0.00005 -0.00016 2.07232 R14 2.07958 -0.00001 0.00000 -0.00008 -0.00008 2.07949 R15 2.07972 -0.00006 0.00000 -0.00014 -0.00014 2.07958 R16 2.89842 0.00023 0.00000 0.00077 0.00077 2.89918 R17 2.07773 -0.00001 0.00000 0.00000 0.00000 2.07773 R18 2.89525 0.00011 0.00000 0.00038 0.00038 2.89564 R19 2.07755 -0.00001 0.00000 -0.00006 -0.00006 2.07749 R20 2.07344 0.00000 0.00000 -0.00000 -0.00000 2.07344 R21 2.07344 0.00001 0.00000 0.00003 0.00003 2.07347 R22 2.07181 0.00000 0.00000 -0.00000 -0.00000 2.07180 R23 5.39228 -0.00011 0.00000 0.04127 0.04132 5.43360 R24 2.67439 -0.00047 0.00000 0.01103 0.01103 2.68542 R25 2.62211 -0.00074 0.00000 -0.00051 -0.00051 2.62160 R26 2.93218 -0.00044 0.00000 0.00068 0.00068 2.93286 R27 2.92847 -0.00021 0.00000 -0.00144 -0.00144 2.92704 R28 2.93376 0.00001 0.00000 -0.00073 -0.00073 2.93302 R29 2.07749 0.00005 0.00000 0.00071 0.00071 2.07819 R30 2.07277 0.00047 0.00000 0.00168 0.00168 2.07446 R31 2.07369 0.00010 0.00000 0.00041 0.00041 2.07410 R32 2.07472 -0.00039 0.00000 -0.00122 -0.00122 2.07350 R33 2.07815 -0.00009 0.00000 -0.00038 -0.00038 2.07776 R34 2.07445 0.00003 0.00000 -0.00066 -0.00066 2.07379 R35 2.07401 -0.00012 0.00000 0.00027 0.00027 2.07428 R36 2.07358 0.00010 0.00000 -0.00059 -0.00059 2.07300 R37 2.07817 -0.00004 0.00000 -0.00069 -0.00069 2.07748 A1 2.03188 -0.00025 0.00000 0.00024 -0.00083 2.03105 A2 1.80847 0.00006 0.00000 -0.00087 -0.00092 1.80755 A3 1.91338 0.00001 0.00000 -0.00185 -0.00112 1.91226 A4 1.90975 0.00014 0.00000 0.00379 0.00449 1.91424 A5 1.93214 0.00014 0.00000 0.00092 0.00083 1.93297 A6 1.85679 -0.00011 0.00000 -0.00255 -0.00270 1.85409 A7 2.05765 -0.00056 0.00000 -0.00934 -0.00945 2.04819 A8 1.98398 0.00033 0.00000 0.00253 0.00245 1.98644 A9 1.81632 0.00008 0.00000 0.00093 0.00104 1.81736 A10 2.00713 0.00013 0.00000 -0.00019 -0.00012 2.00701 A11 1.93096 0.00023 0.00000 0.00656 0.00695 1.93791 A12 1.59848 -0.00007 0.00000 0.00387 0.00343 1.60191 A13 1.99379 0.00046 0.00000 0.00570 0.00572 1.99950 A14 1.99434 -0.00032 0.00000 -0.00478 -0.00477 1.98957 A15 1.80762 -0.00010 0.00000 0.00331 0.00330 1.81092 A16 1.93600 -0.00006 0.00000 -0.00252 -0.00254 1.93347 A17 1.90141 -0.00010 0.00000 0.00121 0.00117 1.90258 A18 1.81461 0.00009 0.00000 -0.00300 -0.00301 1.81160 A19 1.90454 -0.00008 0.00000 -0.00144 -0.00159 1.90295 A20 1.97078 0.00005 0.00000 0.00033 0.00128 1.97206 A21 1.90365 0.00008 0.00000 0.00127 0.00008 1.90373 A22 1.90607 0.00001 0.00000 -0.00052 -0.00080 1.90527 A23 1.85852 -0.00001 0.00000 -0.00148 -0.00093 1.85759 A24 1.91688 -0.00004 0.00000 0.00171 0.00180 1.91868 A25 1.91325 -0.00009 0.00000 -0.00200 -0.00200 1.91125 A26 1.90698 -0.00012 0.00000 0.00057 0.00057 1.90754 A27 1.97743 0.00026 0.00000 0.00199 0.00199 1.97943 A28 1.85089 0.00004 0.00000 -0.00041 -0.00041 1.85048 A29 1.90646 -0.00008 0.00000 -0.00088 -0.00088 1.90558 A30 1.90453 -0.00003 0.00000 0.00059 0.00059 1.90512 A31 1.90636 -0.00003 0.00000 -0.00090 -0.00090 1.90547 A32 1.97710 0.00003 0.00000 -0.00008 -0.00008 1.97701 A33 1.90404 0.00004 0.00000 0.00150 0.00150 1.90554 A34 1.91025 0.00001 0.00000 -0.00027 -0.00027 1.90998 A35 1.85146 -0.00002 0.00000 -0.00048 -0.00048 1.85098 A36 1.91040 -0.00003 0.00000 0.00021 0.00021 1.91061 A37 1.93988 -0.00002 0.00000 -0.00040 -0.00040 1.93948 A38 1.93945 0.00003 0.00000 0.00053 0.00053 1.93999 A39 1.94538 0.00004 0.00000 0.00014 0.00014 1.94552 A40 1.87663 -0.00001 0.00000 -0.00018 -0.00018 1.87646 A41 1.87978 -0.00001 0.00000 0.00003 0.00003 1.87981 A42 1.87968 -0.00003 0.00000 -0.00014 -0.00014 1.87955 A43 2.01329 0.00004 0.00000 -0.03169 -0.03320 1.98009 A44 2.01610 -0.00235 0.00000 -0.03480 -0.03480 1.98130 A45 1.94999 -0.00084 0.00000 -0.01663 -0.01661 1.93338 A46 1.89097 0.00010 0.00000 0.00352 0.00351 1.89448 A47 1.94157 0.00063 0.00000 0.01290 0.01288 1.95445 A48 1.89008 0.00046 0.00000 0.00590 0.00591 1.89599 A49 1.89746 -0.00014 0.00000 -0.00232 -0.00230 1.89516 A50 1.89225 -0.00019 0.00000 -0.00316 -0.00318 1.88907 A51 1.96824 0.00026 0.00000 0.00775 0.00776 1.97600 A52 1.93006 -0.00040 0.00000 -0.00799 -0.00800 1.92206 A53 1.91414 -0.00029 0.00000 -0.00241 -0.00243 1.91170 A54 1.88211 0.00012 0.00000 0.00090 0.00091 1.88302 A55 1.88736 0.00010 0.00000 0.00218 0.00218 1.88953 A56 1.87925 0.00022 0.00000 -0.00051 -0.00054 1.87871 A57 1.91431 -0.00034 0.00000 -0.00205 -0.00205 1.91226 A58 1.97103 0.00004 0.00000 -0.00031 -0.00031 1.97072 A59 1.92002 -0.00006 0.00000 -0.00021 -0.00021 1.91981 A60 1.89042 0.00010 0.00000 -0.00060 -0.00060 1.88982 A61 1.87758 0.00022 0.00000 0.00209 0.00209 1.87967 A62 1.88786 0.00006 0.00000 0.00125 0.00125 1.88911 A63 1.91444 0.00006 0.00000 0.00179 0.00178 1.91622 A64 1.92256 0.00006 0.00000 0.00553 0.00553 1.92809 A65 1.97549 -0.00024 0.00000 -0.00788 -0.00788 1.96761 A66 1.87850 0.00008 0.00000 0.00288 0.00286 1.88136 A67 1.88798 -0.00000 0.00000 -0.00148 -0.00149 1.88649 A68 1.88197 0.00007 0.00000 -0.00049 -0.00048 1.88149 A69 1.12690 -0.00010 0.00000 0.01097 0.01023 1.13713 A70 3.05428 0.00045 0.00000 0.02115 0.02116 3.07544 A71 3.30879 -0.00026 0.00000 -0.00176 -0.00175 3.30705 D1 -3.02085 0.00008 0.00000 0.00366 0.00329 -3.01756 D2 -0.59562 0.00001 0.00000 -0.00527 -0.00567 -0.60129 D3 1.11666 0.00008 0.00000 0.00038 -0.00049 1.11617 D4 -0.92373 0.00016 0.00000 0.00793 0.00779 -0.91594 D5 1.50150 0.00009 0.00000 -0.00100 -0.00117 1.50033 D6 -3.06940 0.00016 0.00000 0.00465 0.00401 -3.06539 D7 1.05267 0.00008 0.00000 0.00382 0.00380 1.05647 D8 -2.80529 0.00001 0.00000 -0.00511 -0.00516 -2.81044 D9 -1.09300 0.00007 0.00000 0.00054 0.00002 -1.09298 D10 1.03696 -0.00006 0.00000 -0.08055 -0.08102 0.95594 D11 -3.12311 -0.00008 0.00000 -0.08201 -0.08231 3.07777 D12 -0.98681 -0.00005 0.00000 -0.07868 -0.07908 -1.06589 D13 -1.00498 -0.00008 0.00000 -0.08238 -0.08261 -1.08759 D14 1.11814 -0.00010 0.00000 -0.08384 -0.08390 1.03424 D15 -3.02875 -0.00007 0.00000 -0.08051 -0.08067 -3.10942 D16 -3.04594 -0.00013 0.00000 -0.08210 -0.08252 -3.12846 D17 -0.92281 -0.00015 0.00000 -0.08356 -0.08381 -1.00663 D18 1.21348 -0.00011 0.00000 -0.08023 -0.08058 1.13290 D19 -3.13303 -0.00002 0.00000 -0.01321 -0.01333 3.13683 D20 -0.87736 0.00003 0.00000 -0.01599 -0.01612 -0.89349 D21 1.08454 -0.00007 0.00000 -0.01974 -0.01988 1.06466 D22 0.73413 -0.00002 0.00000 -0.00517 -0.00522 0.72890 D23 2.98980 0.00002 0.00000 -0.00795 -0.00802 2.98178 D24 -1.33148 -0.00007 0.00000 -0.01170 -0.01178 -1.34326 D25 -1.04645 -0.00013 0.00000 -0.01340 -0.01319 -1.05964 D26 1.20922 -0.00008 0.00000 -0.01618 -0.01599 1.19323 D27 -3.11206 -0.00018 0.00000 -0.01993 -0.01975 -3.13180 D28 -0.56085 -0.00012 0.00000 0.02912 0.02917 -0.53168 D29 -2.78738 0.00038 0.00000 0.03599 0.03588 -2.75149 D30 1.44454 0.00021 0.00000 0.03301 0.03288 1.47742 D31 1.68819 0.00020 0.00000 -0.08759 -0.08762 1.60057 D32 -0.47566 -0.00022 0.00000 -0.09945 -0.09939 -0.57505 D33 -2.54031 -0.00005 0.00000 -0.09008 -0.09011 -2.63042 D34 -1.00316 0.00011 0.00000 0.00660 0.00625 -0.99690 D35 1.01820 0.00004 0.00000 0.00530 0.00495 1.02316 D36 -3.13760 0.00010 0.00000 0.00783 0.00748 -3.13012 D37 1.11910 0.00004 0.00000 0.00462 0.00451 1.12361 D38 3.14046 -0.00003 0.00000 0.00332 0.00321 -3.13951 D39 -1.01534 0.00003 0.00000 0.00585 0.00574 -1.00960 D40 -3.13202 0.00001 0.00000 0.00350 0.00395 -3.12807 D41 -1.11067 -0.00006 0.00000 0.00220 0.00265 -1.10801 D42 1.01672 -0.00001 0.00000 0.00473 0.00518 1.02190 D43 0.31396 0.00010 0.00000 0.08993 0.08888 0.40284 D44 -1.73908 0.00016 0.00000 0.09178 0.09121 -1.64787 D45 2.48235 0.00018 0.00000 0.09233 0.09174 2.57409 D46 1.00424 0.00003 0.00000 -0.01209 -0.01210 0.99215 D47 3.13829 0.00004 0.00000 -0.01315 -0.01315 3.12514 D48 -1.01233 0.00005 0.00000 -0.01186 -0.01186 -1.02419 D49 -1.13398 0.00003 0.00000 -0.01024 -0.01024 -1.14421 D50 1.00007 0.00003 0.00000 -0.01129 -0.01129 0.98878 D51 3.13263 0.00004 0.00000 -0.01000 -0.01000 3.12263 D52 3.13299 0.00004 0.00000 -0.00959 -0.00959 3.12340 D53 -1.01614 0.00005 0.00000 -0.01064 -0.01064 -1.02679 D54 1.11642 0.00006 0.00000 -0.00935 -0.00935 1.10707 D55 -1.04187 0.00002 0.00000 -0.00155 -0.00155 -1.04342 D56 1.04735 0.00001 0.00000 -0.00169 -0.00169 1.04567 D57 -3.13906 0.00001 0.00000 -0.00141 -0.00141 -3.14047 D58 1.09001 0.00000 0.00000 -0.00296 -0.00296 1.08705 D59 -3.10395 -0.00001 0.00000 -0.00309 -0.00309 -3.10704 D60 -1.00717 -0.00000 0.00000 -0.00281 -0.00281 -1.00999 D61 3.11230 -0.00003 0.00000 -0.00357 -0.00357 3.10873 D62 -1.08166 -0.00004 0.00000 -0.00371 -0.00371 -1.08537 D63 1.01511 -0.00003 0.00000 -0.00342 -0.00342 1.01169 D64 0.16745 0.00003 0.00000 -0.07878 -0.07792 0.08953 D65 1.05545 0.00022 0.00000 0.13715 0.13712 1.19257 D66 3.13617 0.00034 0.00000 0.13667 0.13664 -3.01038 D67 -1.06867 0.00055 0.00000 0.14269 0.14274 -0.92592 D68 3.06242 0.00000 0.00000 0.00540 0.00538 3.06781 D69 -1.11186 0.00005 0.00000 0.00619 0.00615 -1.10571 D70 0.95805 -0.00010 0.00000 -0.00083 -0.00085 0.95721 D71 0.98117 0.00009 0.00000 0.00729 0.00730 0.98847 D72 3.09008 0.00014 0.00000 0.00807 0.00806 3.09814 D73 -1.12319 -0.00001 0.00000 0.00105 0.00106 -1.12213 D74 -1.07140 0.00013 0.00000 0.00905 0.00908 -1.06232 D75 1.03750 0.00019 0.00000 0.00984 0.00985 1.04735 D76 3.10742 0.00003 0.00000 0.00282 0.00285 3.11026 D77 0.97432 0.00064 0.00000 0.03419 0.03418 1.00850 D78 3.08458 0.00055 0.00000 0.03177 0.03176 3.11633 D79 -1.08757 0.00061 0.00000 0.03301 0.03300 -1.05458 D80 3.09240 -0.00005 0.00000 0.01967 0.01967 3.11207 D81 -1.08053 -0.00014 0.00000 0.01725 0.01725 -1.06328 D82 1.03051 -0.00008 0.00000 0.01848 0.01849 1.04899 D83 -1.13488 -0.00007 0.00000 0.01842 0.01843 -1.11645 D84 0.97537 -0.00015 0.00000 0.01600 0.01601 0.99138 D85 3.08641 -0.00010 0.00000 0.01724 0.01725 3.10366 D86 -1.00936 -0.00044 0.00000 -0.00770 -0.00772 -1.01708 D87 1.05526 -0.00028 0.00000 0.00026 0.00025 1.05552 D88 -3.11959 -0.00032 0.00000 -0.00178 -0.00180 -3.12139 D89 3.11942 0.00031 0.00000 0.00632 0.00633 3.12575 D90 -1.09914 0.00047 0.00000 0.01428 0.01430 -1.08484 D91 1.00919 0.00043 0.00000 0.01224 0.01225 1.02144 D92 1.06822 -0.00006 0.00000 0.00233 0.00233 1.07055 D93 3.13285 0.00011 0.00000 0.01029 0.01030 -3.14004 D94 -1.04200 0.00007 0.00000 0.00825 0.00825 -1.03376 Item Value Threshold Converged? Maximum Force 0.002346 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.454209 0.001800 NO RMS Displacement 0.112952 0.001200 NO Predicted change in Energy=-2.995254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057741 -0.309613 0.215927 2 6 0 0.176167 -0.105227 1.709487 3 6 0 1.494258 0.127552 2.243479 4 1 0 1.526569 0.273903 3.326770 5 1 0 2.239718 -0.611746 1.928549 6 1 0 -0.608279 0.521342 2.131075 7 6 0 -1.363243 -0.386852 -0.349435 8 1 0 -1.919800 0.512552 -0.045398 9 6 0 -1.394084 -0.505189 -1.878352 10 1 0 -0.859234 0.347161 -2.323730 11 1 0 -0.839860 -1.405213 -2.184646 12 6 0 -2.813819 -0.567176 -2.456474 13 1 0 -3.373757 0.322828 -2.135176 14 6 0 -2.841288 -0.662256 -3.985580 15 1 0 -2.349768 0.204705 -4.444566 16 1 0 -2.319223 -1.561535 -4.335818 17 1 0 -3.868439 -0.703650 -4.366676 18 1 0 -3.341657 -1.430185 -2.026136 19 1 0 -1.882726 -1.240539 0.102161 20 1 0 0.578542 0.565460 -0.206955 21 1 0 0.643357 -1.188935 -0.082352 22 1 0 1.868159 1.198527 1.669610 23 8 0 2.356246 2.249736 0.847326 24 6 0 2.124029 3.514051 1.369013 25 6 0 2.976820 3.748467 2.644361 26 1 0 2.879635 4.766076 3.049867 27 1 0 2.681560 3.042283 3.431249 28 1 0 4.035263 3.568775 2.416204 29 6 0 2.524180 4.566868 0.305711 30 1 0 1.951150 4.396067 -0.614299 31 1 0 2.344502 5.599716 0.637151 32 1 0 3.588749 4.465519 0.059318 33 6 0 0.629206 3.729231 1.727044 34 1 0 0.008385 3.583910 0.833555 35 1 0 0.306701 3.001012 2.481403 36 1 0 0.427618 4.734847 2.122880 37 35 0 -0.776773 -2.045541 2.631273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512124 0.000000 3 C 2.523026 1.441075 0.000000 4 H 3.489311 2.140778 1.093610 0.000000 5 H 2.790229 2.136069 1.096108 1.802215 0.000000 6 H 2.191315 1.088889 2.142048 2.459368 3.071806 7 C 1.531273 2.586166 3.892701 4.722509 4.268619 8 H 2.157525 2.802561 4.128314 4.827621 4.739420 9 C 2.555788 3.936781 5.072708 6.019177 5.263873 10 H 2.778858 4.188502 5.142621 6.133969 5.348353 11 H 2.787252 4.229248 5.235051 6.228573 5.199207 12 C 3.931148 5.148655 6.413403 7.279581 6.690937 13 H 4.207475 5.250392 6.550444 7.338149 6.992738 14 C 5.116775 6.469088 7.630329 8.568840 7.797184 15 H 5.270752 6.659488 7.714431 8.684725 7.895985 16 H 5.285419 6.700262 7.789917 8.767794 7.805660 17 H 6.047347 7.323708 8.552401 9.447266 8.771994 18 H 4.223557 5.299573 6.636432 7.433515 6.889203 19 H 2.155222 2.848064 4.226220 4.931017 4.552539 20 H 1.102639 2.069897 2.652343 3.670282 2.950541 21 H 1.097781 2.145548 2.804757 3.813407 2.631585 22 H 2.768626 2.136399 1.271265 1.928158 1.866064 23 O 3.497435 3.322938 2.682523 3.277182 3.061160 24 C 4.496616 4.124229 3.553826 3.832535 4.165173 25 C 5.557546 4.854750 3.933156 3.826421 4.479638 26 H 6.461959 5.730179 4.907692 4.699690 5.530626 27 H 5.334596 4.375874 3.363947 3.001474 3.975583 28 H 5.975264 5.374975 4.281186 4.240148 4.575865 29 C 5.465478 5.414077 4.952092 5.343367 5.434387 30 H 5.139814 5.367699 5.157118 5.718787 5.623836 31 H 6.350344 6.196608 5.766089 6.022237 6.345151 32 H 5.940911 5.938055 5.289179 5.700744 5.576068 33 C 4.349978 3.861168 3.739935 3.911991 4.634483 34 H 3.942515 3.795411 4.017726 4.413293 4.876617 35 H 4.019278 3.203375 3.118280 3.104810 4.134516 36 H 5.405539 4.864199 4.730690 4.749428 5.648674 37 Br 3.089298 2.350022 3.167065 3.341994 3.413035 6 7 8 9 10 6 H 0.000000 7 C 2.747310 0.000000 8 H 2.541102 1.100510 0.000000 9 C 4.212690 1.533800 2.161457 0.000000 10 H 4.465266 2.165789 2.518522 1.100421 0.000000 11 H 4.731880 2.163096 3.069279 1.100465 1.757991 12 C 5.205274 2.564430 2.788973 1.534182 2.161951 13 H 5.088041 2.781130 2.552872 2.161175 2.521700 14 C 6.618209 3.934719 4.213590 2.561148 2.776545 15 H 6.809706 4.253619 4.430838 2.828911 2.596138 16 H 7.006169 4.264391 4.782162 2.830351 3.134196 17 H 7.372246 4.744954 4.893851 3.514765 3.785914 18 H 5.344363 2.795352 3.117567 2.161133 3.067563 19 H 2.974042 1.096624 1.759680 2.168397 3.074618 20 H 2.622379 2.167424 2.504119 2.798412 2.568189 21 H 3.064457 2.177409 3.076718 2.800766 3.105020 22 H 2.608500 4.126975 4.214314 5.112035 4.910220 23 O 3.663846 4.713643 4.700993 5.392950 4.900480 24 C 4.123415 5.507374 5.230880 6.251143 5.706611 25 C 4.850849 6.700733 6.456224 7.592979 7.139056 26 H 5.570233 7.490657 7.120935 8.386790 7.898196 27 H 4.343804 6.512523 6.297549 7.575440 7.274661 28 H 5.561531 7.241519 7.131813 8.032322 7.536702 29 C 5.432360 6.330925 6.025754 6.771166 6.013932 30 H 5.394557 5.825089 5.512676 6.067185 5.216709 31 H 6.061403 7.110536 6.673034 7.587796 6.827890 32 H 6.120764 6.945128 6.780931 7.300078 6.513398 33 C 3.461960 5.022326 4.470571 5.918015 5.482940 34 H 3.382774 4.364376 3.731447 5.103146 4.604103 35 H 2.666211 4.720167 4.187417 5.847528 5.611741 36 H 4.338983 5.962493 5.295241 6.840061 6.378097 37 Br 2.620587 3.461187 3.874909 4.805255 5.503079 11 12 13 14 15 11 H 0.000000 12 C 2.161646 0.000000 13 H 3.067443 1.099486 0.000000 14 C 2.793038 1.532305 2.162847 0.000000 15 H 3.158940 2.182579 2.528990 1.097215 0.000000 16 H 2.615434 2.182958 3.083130 1.097233 1.769848 17 H 3.798123 2.186257 2.505586 1.096352 1.771309 18 H 2.506938 1.099358 1.756694 2.163216 3.083101 19 H 2.518764 2.804812 3.110139 4.238264 4.793703 20 H 3.131561 4.225082 4.404268 5.242187 5.163574 21 H 2.581927 4.239706 4.757806 5.258833 5.470827 22 H 5.382203 6.485614 6.536124 7.590953 7.494114 23 O 5.724212 6.751271 6.741011 7.671443 7.371082 24 C 6.753687 7.461441 7.258711 8.412346 8.047630 25 C 8.027874 8.841651 8.654987 9.862097 9.549015 26 H 8.906154 9.548758 9.259159 10.568503 10.213682 27 H 7.982411 8.825682 8.662988 9.961666 9.767014 28 H 8.347166 9.367977 9.281422 10.303950 9.957698 29 C 7.292763 7.904575 7.665211 8.634069 8.083871 30 H 6.626505 7.122662 6.874516 7.740777 7.122946 31 H 8.195836 8.614484 8.260135 9.352772 8.773036 32 H 7.688527 8.523503 8.393699 9.165187 8.585191 33 C 6.619818 6.914865 6.522579 7.997722 7.706189 34 H 5.892402 6.001720 5.557598 7.026707 6.696154 35 H 6.519312 6.844869 6.483150 8.071631 7.927497 36 H 7.606682 7.719381 7.214388 8.782240 8.447924 37 Br 4.858711 5.676292 5.922206 7.068128 7.589824 16 17 18 19 20 16 H 0.000000 17 H 1.771154 0.000000 18 H 2.529279 2.506687 0.000000 19 H 4.470932 4.919534 2.587295 0.000000 20 H 5.474364 6.220093 4.760250 3.068391 0.000000 21 H 5.196892 6.240772 4.440364 2.533338 1.760008 22 H 7.824147 8.541872 6.907303 4.740788 2.363340 23 O 7.953036 8.640313 7.366458 5.541315 2.666182 24 C 8.834544 9.305740 8.114569 6.345481 3.683259 25 C 10.245345 10.762600 9.410373 7.414050 4.900334 26 H 11.027925 11.421887 10.142186 8.212702 5.791985 27 H 10.321351 10.850904 9.277130 7.089294 4.877895 28 H 10.596668 11.257423 9.957054 7.969120 5.277289 29 C 9.086235 9.511842 8.706905 7.293026 4.478795 30 H 8.220633 8.599713 7.997018 6.854433 4.089442 31 H 9.887581 10.167170 9.425763 8.058831 5.401376 32 H 9.515605 10.095513 9.334826 7.905566 4.933833 33 C 8.569932 8.775686 7.514898 5.800746 3.708418 34 H 7.656094 7.775303 6.673961 5.233216 3.243267 35 H 8.613177 8.834732 7.298214 5.333398 3.637730 36 H 9.428910 9.494614 8.332430 6.717606 4.778566 37 Br 7.152187 7.767262 5.352453 2.875338 4.087755 21 22 23 24 25 21 H 0.000000 22 H 3.204603 0.000000 23 O 3.952563 1.421063 0.000000 24 C 5.139740 2.348932 1.387291 0.000000 25 C 6.103929 2.946432 2.420876 1.552004 0.000000 26 H 7.090409 3.956716 3.384832 2.227953 1.099731 27 H 5.865396 2.676645 2.722244 2.187743 1.097755 28 H 6.354810 3.297244 2.649591 2.180004 1.097564 29 C 6.067731 3.692737 2.385509 1.548921 2.518720 30 H 5.760689 3.930317 2.628153 2.177468 3.477104 31 H 7.035436 4.545694 3.356587 2.221312 2.802827 32 H 6.377167 4.028239 2.655130 2.183117 2.751558 33 C 5.240465 2.818291 2.438335 1.552090 2.520542 34 H 4.901237 3.138121 2.700494 2.183471 3.481050 35 H 4.923599 2.519149 2.726767 2.191643 2.777549 36 H 6.324617 3.845279 3.394469 2.221816 2.782682 37 Br 3.180299 4.294699 5.607823 6.396641 6.903633 26 27 28 29 30 26 H 0.000000 27 H 1.776556 0.000000 28 H 1.780600 1.772011 0.000000 29 C 2.774243 3.481108 2.780961 0.000000 30 H 3.798039 4.328127 3.769865 1.097249 0.000000 31 H 2.608164 3.802769 3.185659 1.099505 1.780344 32 H 3.088132 3.770744 2.560944 1.097401 1.772093 33 C 2.808796 2.754699 3.478779 2.512518 2.770215 34 H 3.814922 3.766595 4.326749 2.752099 2.555429 35 H 3.171529 2.558098 3.772105 3.478901 3.772766 36 H 2.621577 3.107548 3.802744 2.779549 3.150885 37 Br 7.742265 6.203707 7.397465 7.747805 7.711655 31 32 33 34 35 31 H 0.000000 32 H 1.780012 0.000000 33 C 2.762032 3.475964 0.000000 34 H 3.091842 3.767716 1.097661 0.000000 35 H 3.782481 4.333950 1.096982 1.773180 0.000000 36 H 2.574846 3.784650 1.099358 1.778418 1.774639 37 Br 8.495224 8.250251 6.011855 5.961458 5.163726 36 37 36 H 0.000000 37 Br 6.905264 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.729238 0.137820 -0.615046 2 6 0 0.003675 -1.048021 -0.029266 3 6 0 1.158888 -1.530810 -0.742777 4 1 0 1.656394 -2.385995 -0.276807 5 1 0 0.978809 -1.718470 -1.807581 6 1 0 0.116364 -1.004446 1.052900 7 6 0 -1.847267 0.737621 0.242302 8 1 0 -1.441435 0.995121 1.232310 9 6 0 -2.477538 1.987741 -0.384196 10 1 0 -1.696865 2.742259 -0.563578 11 1 0 -2.886015 1.732110 -1.373551 12 6 0 -3.588332 2.606050 0.474608 13 1 0 -3.185314 2.844398 1.469413 14 6 0 -4.200032 3.867763 -0.143342 15 1 0 -3.440107 4.646076 -0.286955 16 1 0 -4.642774 3.653596 -1.124175 17 1 0 -4.988398 4.285084 0.494081 18 1 0 -4.377504 1.858210 0.637493 19 1 0 -2.617362 -0.024575 0.411402 20 1 0 0.066803 0.886179 -0.763676 21 1 0 -1.101021 -0.117598 -1.615877 22 1 0 1.952757 -0.537896 -0.739937 23 8 0 2.716656 0.644794 -0.932612 24 6 0 3.655735 0.865867 0.064299 25 6 0 4.783445 -0.198731 0.004132 26 1 0 5.589133 -0.018336 0.730585 27 1 0 4.371044 -1.197241 0.198989 28 1 0 5.223318 -0.210925 -1.001357 29 6 0 4.283969 2.265014 -0.152184 30 1 0 3.495005 3.027510 -0.142659 31 1 0 5.024589 2.525487 0.617586 32 1 0 4.777134 2.307486 -1.131610 33 6 0 3.019346 0.832899 1.479539 34 1 0 2.228489 1.590895 1.549173 35 1 0 2.563382 -0.146002 1.672462 36 1 0 3.749373 1.026917 2.278292 37 35 0 -1.643570 -2.715928 0.135873 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4188444 0.2555667 0.1680681 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1107.2192686622 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999990 -0.003099 0.002239 0.002395 Ang= -0.52 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21740592. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 443. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1920 1338. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 443. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2084 428. Error on total polarization charges = 0.01069 SCF Done: E(RB3LYP) = -3080.64490120 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0068 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 0.000024035 0.000084865 -0.000008117 2 6 -0.000025250 -0.000090850 0.000040286 3 6 0.000144739 0.000020928 -0.000028008 4 1 -0.000093572 -0.000087108 -0.000035519 5 1 0.000059635 0.000034875 -0.000014239 6 1 -0.000059954 -0.000010372 -0.000053783 7 6 0.000029225 0.000022836 0.000034005 8 1 -0.000008400 -0.000027254 0.000010411 9 6 0.000025669 0.000000772 0.000008112 10 1 -0.000014564 0.000041640 0.000063677 11 1 0.000033113 0.000031238 -0.000090921 12 6 0.000010352 -0.000045665 0.000001908 13 1 0.000023400 0.000037471 -0.000070137 14 6 0.000002484 -0.000058707 0.000021797 15 1 -0.000000968 0.000000079 0.000000540 16 1 0.000013497 -0.000001436 0.000007158 17 1 0.000002246 -0.000009601 -0.000000203 18 1 -0.000017173 0.000031423 0.000066173 19 1 0.000011933 -0.000067150 -0.000052538 20 1 -0.000084491 -0.000127529 -0.000149073 21 1 -0.000100254 -0.000082083 -0.000025751 22 1 0.000060649 -0.000241305 0.000128970 23 8 -0.000527023 0.000034545 -0.000392989 24 6 0.000424072 0.000002675 0.000436509 25 6 0.000134114 -0.000069912 0.000185899 26 1 -0.000043562 -0.000014349 0.000004877 27 1 0.000096922 0.000102128 -0.000086017 28 1 -0.000120456 0.000138803 0.000099782 29 6 0.000066473 -0.000016820 0.000088834 30 1 -0.000034894 0.000253019 -0.000082686 31 1 0.000136615 0.000038126 0.000067101 32 1 -0.000003766 -0.000064740 -0.000109400 33 6 -0.000056637 0.000094143 -0.000152243 34 1 -0.000085659 -0.000166054 0.000113557 35 1 0.000000580 0.000093535 0.000014122 36 1 -0.000080335 0.000039852 -0.000060947 37 35 0.000057205 0.000077982 0.000018855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527023 RMS 0.000113561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000997784 RMS 0.000158879 Search for a saddle point. Step number 19 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03736 0.00076 0.00134 0.00264 0.00323 Eigenvalues --- 0.00345 0.00379 0.00414 0.00431 0.00618 Eigenvalues --- 0.00743 0.01044 0.01445 0.01773 0.02424 Eigenvalues --- 0.02879 0.03418 0.03471 0.03778 0.03990 Eigenvalues --- 0.04195 0.04258 0.04344 0.04369 0.04399 Eigenvalues --- 0.04531 0.04547 0.04597 0.04660 0.04700 Eigenvalues --- 0.04713 0.04729 0.04884 0.04907 0.04940 Eigenvalues --- 0.05304 0.05548 0.05854 0.06172 0.06387 Eigenvalues --- 0.06810 0.07104 0.07252 0.07609 0.08074 Eigenvalues --- 0.08558 0.09338 0.09794 0.10320 0.10949 Eigenvalues --- 0.11499 0.11652 0.11926 0.11964 0.12140 Eigenvalues --- 0.12447 0.12795 0.13136 0.13351 0.13803 Eigenvalues --- 0.13956 0.14280 0.14321 0.14722 0.15157 Eigenvalues --- 0.17044 0.17570 0.17992 0.19305 0.19469 Eigenvalues --- 0.22425 0.24188 0.24388 0.24983 0.25898 Eigenvalues --- 0.27530 0.31650 0.32609 0.32741 0.32827 Eigenvalues --- 0.32990 0.33038 0.33108 0.33278 0.33335 Eigenvalues --- 0.33386 0.33751 0.33904 0.33988 0.34034 Eigenvalues --- 0.34144 0.34227 0.34251 0.34357 0.34682 Eigenvalues --- 0.34808 0.34818 0.35190 0.35239 0.35409 Eigenvalues --- 0.35499 0.36414 0.39023 0.39568 0.40225 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 A70 1 -0.70834 0.45005 0.39524 -0.11742 0.11705 D20 A44 D22 A18 A43 1 0.11139 -0.10367 -0.08897 -0.07865 0.07454 RFO step: Lambda0=3.245960004D-07 Lambda=-1.50758518D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04470506 RMS(Int)= 0.00083228 Iteration 2 RMS(Cart)= 0.00136735 RMS(Int)= 0.00002235 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00002235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85750 0.00020 0.00000 0.00007 0.00007 2.85757 R2 2.89369 -0.00010 0.00000 0.00008 0.00006 2.89374 R3 2.08369 -0.00009 0.00000 -0.00039 -0.00039 2.08330 R4 2.07451 0.00002 0.00000 0.00004 0.00004 2.07455 R5 2.72324 0.00018 0.00000 -0.00084 -0.00084 2.72240 R6 2.05770 0.00002 0.00000 0.00017 0.00017 2.05787 R7 4.44090 -0.00007 0.00000 0.00240 0.00241 4.44330 R8 2.06662 -0.00004 0.00000 -0.00015 -0.00015 2.06647 R9 2.07134 0.00001 0.00000 -0.00006 -0.00006 2.07129 R10 2.40234 0.00013 0.00000 0.00350 0.00350 2.40584 R11 2.07966 -0.00001 0.00000 -0.00000 -0.00000 2.07966 R12 2.89846 -0.00004 0.00000 -0.00004 -0.00004 2.89842 R13 2.07232 0.00001 0.00000 0.00010 0.00009 2.07240 R14 2.07949 -0.00001 0.00000 -0.00002 -0.00002 2.07947 R15 2.07958 0.00002 0.00000 0.00007 0.00007 2.07964 R16 2.89918 -0.00004 0.00000 -0.00018 -0.00018 2.89901 R17 2.07773 -0.00000 0.00000 -0.00004 -0.00004 2.07769 R18 2.89564 -0.00004 0.00000 -0.00009 -0.00009 2.89555 R19 2.07749 0.00001 0.00000 0.00007 0.00007 2.07755 R20 2.07344 -0.00001 0.00000 0.00006 0.00006 2.07349 R21 2.07347 0.00001 0.00000 -0.00006 -0.00006 2.07341 R22 2.07180 -0.00000 0.00000 0.00001 0.00001 2.07182 R23 5.43360 -0.00002 0.00000 -0.00371 -0.00370 5.42990 R24 2.68542 0.00032 0.00000 -0.00483 -0.00483 2.68059 R25 2.62160 0.00047 0.00000 -0.00012 -0.00012 2.62148 R26 2.93286 0.00022 0.00000 -0.00026 -0.00026 2.93260 R27 2.92704 0.00023 0.00000 0.00010 0.00010 2.92714 R28 2.93302 0.00018 0.00000 0.00014 0.00014 2.93317 R29 2.07819 -0.00001 0.00000 -0.00029 -0.00029 2.07790 R30 2.07446 -0.00016 0.00000 -0.00070 -0.00070 2.07375 R31 2.07410 -0.00016 0.00000 0.00031 0.00031 2.07441 R32 2.07350 0.00005 0.00000 0.00117 0.00117 2.07467 R33 2.07776 0.00003 0.00000 0.00005 0.00005 2.07781 R34 2.07379 0.00004 0.00000 -0.00018 -0.00018 2.07360 R35 2.07428 -0.00002 0.00000 -0.00047 -0.00047 2.07381 R36 2.07300 -0.00006 0.00000 0.00051 0.00051 2.07351 R37 2.07748 0.00003 0.00000 0.00038 0.00038 2.07786 A1 2.03105 0.00006 0.00000 -0.00209 -0.00219 2.02886 A2 1.80755 0.00014 0.00000 0.00066 0.00068 1.80823 A3 1.91226 -0.00001 0.00000 0.00094 0.00098 1.91323 A4 1.91424 -0.00005 0.00000 0.00019 0.00024 1.91449 A5 1.93297 -0.00015 0.00000 -0.00098 -0.00098 1.93200 A6 1.85409 0.00002 0.00000 0.00175 0.00173 1.85582 A7 2.04819 0.00019 0.00000 0.00253 0.00254 2.05074 A8 1.98644 -0.00005 0.00000 -0.00088 -0.00089 1.98555 A9 1.81736 -0.00004 0.00000 -0.00210 -0.00213 1.81523 A10 2.00701 0.00003 0.00000 -0.00078 -0.00078 2.00624 A11 1.93791 -0.00023 0.00000 0.00094 0.00098 1.93889 A12 1.60191 0.00001 0.00000 -0.00055 -0.00057 1.60134 A13 1.99950 -0.00015 0.00000 -0.00213 -0.00211 1.99739 A14 1.98957 -0.00033 0.00000 0.00308 0.00307 1.99264 A15 1.81092 0.00100 0.00000 -0.00382 -0.00382 1.80711 A16 1.93347 0.00015 0.00000 0.00073 0.00072 1.93419 A17 1.90258 -0.00046 0.00000 0.00228 0.00227 1.90485 A18 1.81160 -0.00017 0.00000 -0.00023 -0.00023 1.81137 A19 1.90295 0.00004 0.00000 0.00063 0.00063 1.90358 A20 1.97206 -0.00005 0.00000 0.00010 0.00016 1.97223 A21 1.90373 0.00000 0.00000 -0.00045 -0.00056 1.90317 A22 1.90527 0.00007 0.00000 -0.00019 -0.00021 1.90506 A23 1.85759 0.00002 0.00000 0.00060 0.00063 1.85822 A24 1.91868 -0.00007 0.00000 -0.00064 -0.00061 1.91807 A25 1.91125 0.00002 0.00000 0.00018 0.00018 1.91143 A26 1.90754 -0.00001 0.00000 0.00031 0.00031 1.90786 A27 1.97943 -0.00002 0.00000 -0.00081 -0.00081 1.97861 A28 1.85048 -0.00001 0.00000 0.00021 0.00021 1.85069 A29 1.90558 0.00005 0.00000 -0.00001 -0.00001 1.90557 A30 1.90512 -0.00004 0.00000 0.00017 0.00018 1.90530 A31 1.90547 0.00002 0.00000 -0.00022 -0.00022 1.90524 A32 1.97701 -0.00004 0.00000 0.00015 0.00015 1.97717 A33 1.90554 -0.00000 0.00000 -0.00022 -0.00022 1.90532 A34 1.90998 0.00003 0.00000 -0.00027 -0.00027 1.90971 A35 1.85098 -0.00000 0.00000 0.00029 0.00029 1.85127 A36 1.91061 -0.00000 0.00000 0.00028 0.00028 1.91089 A37 1.93948 0.00001 0.00000 0.00008 0.00008 1.93956 A38 1.93999 -0.00003 0.00000 -0.00025 -0.00025 1.93974 A39 1.94552 0.00001 0.00000 0.00003 0.00003 1.94555 A40 1.87646 0.00001 0.00000 0.00006 0.00006 1.87652 A41 1.87981 0.00000 0.00000 -0.00016 -0.00016 1.87965 A42 1.87955 0.00001 0.00000 0.00024 0.00024 1.87979 A43 1.98009 0.00000 0.00000 0.00748 0.00731 1.98740 A44 1.98130 0.00055 0.00000 0.00368 0.00368 1.98498 A45 1.93338 0.00014 0.00000 0.00454 0.00454 1.93792 A46 1.89448 -0.00000 0.00000 -0.00144 -0.00144 1.89305 A47 1.95445 -0.00005 0.00000 -0.00561 -0.00562 1.94883 A48 1.89599 -0.00021 0.00000 -0.00064 -0.00064 1.89535 A49 1.89516 0.00001 0.00000 0.00177 0.00177 1.89694 A50 1.88907 0.00010 0.00000 0.00142 0.00141 1.89049 A51 1.97600 -0.00009 0.00000 -0.00162 -0.00162 1.97438 A52 1.92206 0.00008 0.00000 0.00079 0.00079 1.92285 A53 1.91170 0.00013 0.00000 0.00138 0.00138 1.91308 A54 1.88302 -0.00002 0.00000 0.00022 0.00022 1.88324 A55 1.88953 -0.00005 0.00000 -0.00031 -0.00031 1.88922 A56 1.87871 -0.00006 0.00000 -0.00045 -0.00045 1.87826 A57 1.91226 0.00032 0.00000 0.00443 0.00443 1.91669 A58 1.97072 -0.00004 0.00000 0.00013 0.00012 1.97085 A59 1.91981 -0.00003 0.00000 -0.00373 -0.00373 1.91608 A60 1.88982 -0.00013 0.00000 -0.00051 -0.00051 1.88930 A61 1.87967 -0.00012 0.00000 -0.00113 -0.00113 1.87854 A62 1.88911 -0.00002 0.00000 0.00075 0.00075 1.88986 A63 1.91622 0.00011 0.00000 -0.00227 -0.00227 1.91395 A64 1.92809 0.00001 0.00000 -0.00036 -0.00036 1.92773 A65 1.96761 0.00006 0.00000 0.00287 0.00287 1.97047 A66 1.88136 -0.00010 0.00000 -0.00048 -0.00049 1.88087 A67 1.88649 -0.00005 0.00000 0.00045 0.00046 1.88695 A68 1.88149 -0.00004 0.00000 -0.00029 -0.00029 1.88120 A69 1.13713 0.00004 0.00000 -0.00429 -0.00438 1.13274 A70 3.07544 0.00089 0.00000 -0.00962 -0.00961 3.06583 A71 3.30705 -0.00008 0.00000 0.00092 0.00093 3.30797 D1 -3.01756 -0.00027 0.00000 0.01216 0.01212 -3.00544 D2 -0.60129 -0.00003 0.00000 0.01289 0.01286 -0.58843 D3 1.11617 -0.00006 0.00000 0.01097 0.01090 1.12707 D4 -0.91594 -0.00019 0.00000 0.01167 0.01166 -0.90427 D5 1.50033 0.00005 0.00000 0.01241 0.01240 1.51273 D6 -3.06539 0.00002 0.00000 0.01049 0.01044 -3.05495 D7 1.05647 -0.00011 0.00000 0.01437 0.01438 1.07085 D8 -2.81044 0.00013 0.00000 0.01511 0.01512 -2.79533 D9 -1.09298 0.00010 0.00000 0.01319 0.01316 -1.07983 D10 0.95594 0.00008 0.00000 0.01840 0.01839 0.97433 D11 3.07777 0.00016 0.00000 0.01867 0.01867 3.09644 D12 -1.06589 0.00004 0.00000 0.01759 0.01759 -1.04829 D13 -1.08759 -0.00011 0.00000 0.01878 0.01876 -1.06883 D14 1.03424 -0.00003 0.00000 0.01905 0.01904 1.05328 D15 -3.10942 -0.00015 0.00000 0.01796 0.01797 -3.09145 D16 -3.12846 -0.00002 0.00000 0.01710 0.01708 -3.11138 D17 -1.00663 0.00007 0.00000 0.01737 0.01736 -0.98927 D18 1.13290 -0.00006 0.00000 0.01629 0.01628 1.14918 D19 3.13683 0.00033 0.00000 -0.00329 -0.00329 3.13353 D20 -0.89349 0.00009 0.00000 -0.00132 -0.00132 -0.89481 D21 1.06466 0.00033 0.00000 -0.00245 -0.00245 1.06221 D22 0.72890 0.00012 0.00000 -0.00402 -0.00401 0.72489 D23 2.98178 -0.00011 0.00000 -0.00204 -0.00205 2.97973 D24 -1.34326 0.00012 0.00000 -0.00317 -0.00318 -1.34644 D25 -1.05964 0.00023 0.00000 -0.00350 -0.00349 -1.06313 D26 1.19323 -0.00001 0.00000 -0.00153 -0.00152 1.19171 D27 -3.13180 0.00022 0.00000 -0.00265 -0.00265 -3.13446 D28 -0.53168 0.00007 0.00000 -0.01436 -0.01435 -0.54603 D29 -2.75149 -0.00000 0.00000 -0.01664 -0.01664 -2.76814 D30 1.47742 0.00002 0.00000 -0.01576 -0.01577 1.46165 D31 1.60057 0.00046 0.00000 0.04005 0.04003 1.64060 D32 -0.57505 0.00018 0.00000 0.04479 0.04481 -0.53024 D33 -2.63042 0.00049 0.00000 0.04075 0.04075 -2.58967 D34 -0.99690 -0.00005 0.00000 0.01376 0.01373 -0.98318 D35 1.02316 -0.00005 0.00000 0.01429 0.01426 1.03742 D36 -3.13012 -0.00012 0.00000 0.01419 0.01416 -3.11596 D37 1.12361 0.00001 0.00000 0.01449 0.01449 1.13810 D38 -3.13951 0.00001 0.00000 0.01502 0.01502 -3.12449 D39 -1.00960 -0.00005 0.00000 0.01492 0.01492 -0.99468 D40 -3.12807 0.00003 0.00000 0.01474 0.01478 -3.11329 D41 -1.10801 0.00003 0.00000 0.01527 0.01531 -1.09270 D42 1.02190 -0.00004 0.00000 0.01517 0.01521 1.03711 D43 0.40284 -0.00001 0.00000 -0.02689 -0.02694 0.37590 D44 -1.64787 -0.00006 0.00000 -0.02772 -0.02774 -1.67560 D45 2.57409 -0.00012 0.00000 -0.02750 -0.02752 2.54657 D46 0.99215 0.00009 0.00000 0.03530 0.03530 1.02745 D47 3.12514 0.00012 0.00000 0.03490 0.03490 -3.12315 D48 -1.02419 0.00009 0.00000 0.03520 0.03520 -0.98899 D49 -1.14421 0.00005 0.00000 0.03562 0.03562 -1.10859 D50 0.98878 0.00007 0.00000 0.03522 0.03522 1.02400 D51 3.12263 0.00004 0.00000 0.03553 0.03553 -3.12503 D52 3.12340 0.00005 0.00000 0.03528 0.03528 -3.12450 D53 -1.02679 0.00007 0.00000 0.03488 0.03488 -0.99191 D54 1.10707 0.00004 0.00000 0.03518 0.03518 1.14225 D55 -1.04342 -0.00001 0.00000 0.00422 0.00422 -1.03921 D56 1.04567 -0.00002 0.00000 0.00419 0.00419 1.04985 D57 -3.14047 -0.00003 0.00000 0.00435 0.00435 -3.13612 D58 1.08705 0.00001 0.00000 0.00384 0.00384 1.09090 D59 -3.10704 0.00000 0.00000 0.00381 0.00381 -3.10323 D60 -1.00999 -0.00001 0.00000 0.00397 0.00397 -1.00602 D61 3.10873 0.00002 0.00000 0.00419 0.00419 3.11293 D62 -1.08537 0.00001 0.00000 0.00417 0.00417 -1.08120 D63 1.01169 0.00000 0.00000 0.00432 0.00432 1.01601 D64 0.08953 0.00001 0.00000 0.02749 0.02756 0.11709 D65 1.19257 -0.00009 0.00000 -0.06706 -0.06707 1.12550 D66 -3.01038 -0.00026 0.00000 -0.06603 -0.06604 -3.07642 D67 -0.92592 -0.00017 0.00000 -0.06865 -0.06864 -0.99456 D68 3.06781 0.00000 0.00000 0.01590 0.01589 3.08370 D69 -1.10571 -0.00002 0.00000 0.01564 0.01564 -1.09007 D70 0.95721 0.00004 0.00000 0.01640 0.01640 0.97360 D71 0.98847 0.00005 0.00000 0.01534 0.01534 1.00381 D72 3.09814 0.00002 0.00000 0.01508 0.01508 3.11322 D73 -1.12213 0.00008 0.00000 0.01584 0.01584 -1.10629 D74 -1.06232 0.00004 0.00000 0.01302 0.01302 -1.04930 D75 1.04735 0.00001 0.00000 0.01276 0.01277 1.06012 D76 3.11026 0.00007 0.00000 0.01352 0.01353 3.12379 D77 1.00850 0.00007 0.00000 0.04642 0.04642 1.05492 D78 3.11633 0.00011 0.00000 0.04897 0.04897 -3.11788 D79 -1.05458 0.00004 0.00000 0.04736 0.04736 -1.00721 D80 3.11207 0.00012 0.00000 0.05068 0.05068 -3.12044 D81 -1.06328 0.00016 0.00000 0.05324 0.05324 -1.01004 D82 1.04899 0.00009 0.00000 0.05163 0.05163 1.10062 D83 -1.11645 0.00008 0.00000 0.05322 0.05322 -1.06323 D84 0.99138 0.00012 0.00000 0.05578 0.05578 1.04716 D85 3.10366 0.00004 0.00000 0.05417 0.05417 -3.12536 D86 -1.01708 0.00015 0.00000 0.02750 0.02750 -0.98958 D87 1.05552 0.00010 0.00000 0.02528 0.02527 1.08079 D88 -3.12139 0.00010 0.00000 0.02660 0.02660 -3.09479 D89 3.12575 -0.00000 0.00000 0.02423 0.02423 -3.13321 D90 -1.08484 -0.00005 0.00000 0.02200 0.02200 -1.06284 D91 1.02144 -0.00006 0.00000 0.02333 0.02333 1.04477 D92 1.07055 0.00018 0.00000 0.02323 0.02323 1.09378 D93 -3.14004 0.00013 0.00000 0.02101 0.02101 -3.11903 D94 -1.03376 0.00013 0.00000 0.02234 0.02234 -1.01142 Item Value Threshold Converged? Maximum Force 0.000998 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.204410 0.001800 NO RMS Displacement 0.044642 0.001200 NO Predicted change in Energy=-8.060681D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068777 -0.308119 0.200018 2 6 0 0.195352 -0.118072 1.694840 3 6 0 1.512004 0.128751 2.224865 4 1 0 1.544767 0.266432 3.309197 5 1 0 2.269060 -0.594663 1.900942 6 1 0 -0.596011 0.491671 2.128234 7 6 0 -1.356517 -0.383625 -0.354709 8 1 0 -1.907815 0.519996 -0.053617 9 6 0 -1.398940 -0.513298 -1.882409 10 1 0 -0.851787 0.325769 -2.337919 11 1 0 -0.863295 -1.425701 -2.185238 12 6 0 -2.823485 -0.553667 -2.450276 13 1 0 -3.352921 0.365947 -2.162475 14 6 0 -2.863879 -0.709078 -3.974098 15 1 0 -2.344793 0.120619 -4.470184 16 1 0 -2.376190 -1.639791 -4.289979 17 1 0 -3.894210 -0.728927 -4.348299 18 1 0 -3.375216 -1.381558 -1.982458 19 1 0 -1.875485 -1.232540 0.106482 20 1 0 0.583877 0.572454 -0.217863 21 1 0 0.653042 -1.183945 -0.111006 22 1 0 1.864206 1.211750 1.655751 23 8 0 2.317994 2.271589 0.829330 24 6 0 2.112949 3.530999 1.373607 25 6 0 2.945923 3.720239 2.669228 26 1 0 2.853961 4.728453 3.098313 27 1 0 2.627922 2.998575 3.432330 28 1 0 4.006344 3.532834 2.456156 29 6 0 2.562118 4.591931 0.338236 30 1 0 1.969456 4.489912 -0.580273 31 1 0 2.452671 5.622351 0.705961 32 1 0 3.614894 4.430720 0.074134 33 6 0 0.616281 3.775363 1.704496 34 1 0 0.010751 3.637029 0.799777 35 1 0 0.266878 3.054827 2.454638 36 1 0 0.423535 4.785499 2.093728 37 35 0 -0.725612 -2.083794 2.598359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512161 0.000000 3 C 2.524632 1.440633 0.000000 4 H 3.489363 2.138905 1.093529 0.000000 5 H 2.795799 2.137728 1.096078 1.802572 0.000000 6 H 2.190805 1.088978 2.141210 2.455268 3.072526 7 C 1.531302 2.584466 3.891676 4.718499 4.275196 8 H 2.158014 2.808477 4.127919 4.826297 4.744370 9 C 2.555933 3.936328 5.074990 6.018818 5.270160 10 H 2.773153 4.190065 5.142502 6.134894 5.343672 11 H 2.794135 4.229140 5.244747 6.233049 5.215279 12 C 3.930590 5.146368 6.412418 7.275007 6.698417 13 H 4.212334 5.263401 6.555343 7.344144 7.002913 14 C 5.117078 6.468774 7.633968 8.569374 7.802323 15 H 5.274460 6.672094 7.726490 8.698777 7.898767 16 H 5.283114 6.689284 7.790315 8.760998 7.810131 17 H 6.047274 7.322375 8.553902 9.445129 8.778208 18 H 4.216226 5.279003 6.623256 7.411054 6.896220 19 H 2.154869 2.837831 4.220870 4.919597 4.561165 20 H 1.102435 2.070317 2.650512 3.668394 2.948108 21 H 1.097803 2.146310 2.813767 3.820545 2.647018 22 H 2.766356 2.134251 1.273116 1.931205 1.867392 23 O 3.479929 3.311374 2.681211 3.281506 3.060417 24 C 4.504973 4.134742 3.558239 3.837543 4.162156 25 C 5.531965 4.821587 3.892604 3.781743 4.434725 26 H 6.443945 5.703222 4.870423 4.654899 5.487383 27 H 5.285006 4.318536 3.307436 2.941596 3.922409 28 H 5.945377 5.332201 4.226465 4.178088 4.512499 29 C 5.499668 5.442985 4.958032 5.345237 5.424822 30 H 5.219439 5.436644 5.205554 5.757267 5.665607 31 H 6.411662 6.247066 5.776813 6.023869 6.333479 32 H 5.920084 5.917049 5.249260 5.665011 5.513889 33 C 4.386119 3.916134 3.790895 3.968595 4.676259 34 H 3.990899 3.864712 4.073408 4.473401 4.921356 35 H 4.053636 3.263387 3.188269 3.184089 4.199296 36 H 5.445818 4.925057 4.784063 4.812119 5.691157 37 Br 3.088061 2.351295 3.168877 3.344171 3.416425 6 7 8 9 10 6 H 0.000000 7 C 2.740350 0.000000 8 H 2.545998 1.100507 0.000000 9 C 4.211878 1.533780 2.161279 0.000000 10 H 4.476547 2.165898 2.524076 1.100409 0.000000 11 H 4.727980 2.163337 3.069294 1.100500 1.758150 12 C 5.197800 2.563652 2.781219 1.534090 2.161857 13 H 5.101622 2.795623 2.561122 2.160914 2.507602 14 C 6.619931 3.934214 4.218395 2.561160 2.792223 15 H 6.836303 4.262404 4.456065 2.827202 2.611074 16 H 6.993256 4.254885 4.778161 2.832031 3.161926 17 H 7.369766 4.744247 4.893859 3.514751 3.796096 18 H 5.303844 2.778594 3.080519 2.160915 3.067412 19 H 2.949143 1.096669 1.760131 2.167969 3.074310 20 H 2.627325 2.167474 2.497651 2.807336 2.572280 21 H 3.063008 2.176747 3.076474 2.792537 3.082675 22 H 2.606611 4.118279 4.198643 5.112973 4.910294 23 O 3.653312 4.685524 4.658877 5.378171 4.885201 24 C 4.140706 5.508952 5.222036 6.268281 5.730496 25 C 4.823030 6.670598 6.419830 7.584067 7.142587 26 H 5.549205 7.468924 7.093680 8.388725 7.916364 27 H 4.287071 6.454200 6.234428 7.536267 7.249003 28 H 5.526108 7.211094 7.096015 8.025672 7.541210 29 C 5.476313 6.371187 6.059250 6.832613 6.084134 30 H 5.468415 5.904603 5.574122 6.170394 5.328116 31 H 6.135243 7.190736 6.754616 7.692903 6.945389 32 H 6.121042 6.933740 6.768338 7.308208 6.528389 33 C 3.525881 5.042760 4.478776 5.943030 5.513260 34 H 3.467886 4.400899 3.758334 5.138732 4.642580 35 H 2.724130 4.727662 4.176841 5.858024 5.627413 36 H 4.413346 5.990264 5.314208 6.870831 6.415226 37 Br 2.621228 3.465434 3.900039 4.795531 5.494431 11 12 13 14 15 11 H 0.000000 12 C 2.161720 0.000000 13 H 3.067370 1.099465 0.000000 14 C 2.777752 1.532259 2.162596 0.000000 15 H 3.131601 2.182622 2.530223 1.097246 0.000000 16 H 2.600889 2.182715 3.082737 1.097200 1.769888 17 H 3.788241 2.186243 2.503910 1.096358 1.771235 18 H 2.520479 1.099393 1.756894 2.163406 3.083357 19 H 2.512731 2.810086 3.144224 4.231084 4.795536 20 H 3.155550 4.226338 4.395741 5.257248 5.183001 21 H 2.580728 4.237413 4.760087 5.245732 5.448975 22 H 5.398945 6.476929 6.520172 7.598656 7.512212 23 O 5.733949 6.721064 6.688919 7.668710 7.379235 24 C 6.789130 7.461566 7.238589 8.446599 8.102596 25 C 8.034717 8.818258 8.618124 9.874535 9.587500 26 H 8.922304 9.535252 9.232158 10.596200 10.273332 27 H 7.957379 8.771621 8.602503 9.937895 9.770377 28 H 8.357211 9.349820 9.247686 10.321916 9.997717 29 C 7.369754 7.953471 7.687664 8.725730 8.197031 30 H 6.752398 7.204644 6.916513 7.868207 7.268761 31 H 8.308412 8.714521 8.340421 9.500298 8.948587 32 H 7.710811 8.524640 8.371096 9.207617 8.645558 33 C 6.661099 6.916258 6.506315 8.029206 7.762202 34 H 5.941843 6.013125 5.548802 7.066968 6.759158 35 H 6.548348 6.828598 6.453739 8.080673 7.961380 36 H 7.651436 7.726436 7.204813 8.821337 8.515262 37 Br 4.830615 5.677242 5.964020 7.046931 7.579281 16 17 18 19 20 16 H 0.000000 17 H 1.771287 0.000000 18 H 2.527725 2.508483 0.000000 19 H 4.443583 4.916700 2.575862 0.000000 20 H 5.498924 6.229555 4.754617 3.067844 0.000000 21 H 5.181492 6.232109 4.446149 2.538328 1.761005 22 H 7.839895 8.542493 6.885736 4.728645 2.357620 23 O 7.971298 8.625683 7.325590 5.512413 2.644018 24 C 8.886262 9.325939 8.094217 6.340704 3.691047 25 C 10.270608 10.762350 9.360733 7.371816 4.880892 26 H 11.067786 11.435595 10.096986 8.176317 5.781231 27 H 10.304836 10.815298 9.194736 7.017427 4.836124 28 H 10.630293 11.264189 9.916651 7.926264 5.256187 29 C 9.200088 9.589541 8.736139 7.326015 4.514297 30 H 8.379727 8.707289 8.062618 6.928324 4.171049 31 H 10.050674 10.303746 9.499822 8.129075 5.463269 32 H 9.580694 10.127513 9.320611 7.887828 4.915134 33 C 8.614668 8.790305 7.491295 5.817357 3.735658 34 H 7.710249 7.798267 6.662719 5.267945 3.279586 35 H 8.632214 8.826743 7.254942 5.337141 3.661274 36 H 9.480218 9.515856 8.311341 6.741768 4.808212 37 Br 7.097236 7.754466 5.338298 2.873377 4.086751 21 22 23 24 25 21 H 0.000000 22 H 3.213675 0.000000 23 O 3.949305 1.418505 0.000000 24 C 5.154231 2.349552 1.387225 0.000000 25 C 6.085887 2.913720 2.424481 1.551867 0.000000 26 H 7.078151 3.927824 3.386994 2.226568 1.099576 27 H 5.826565 2.632914 2.720327 2.187925 1.097383 28 H 6.331110 3.258348 2.662297 2.181022 1.097730 29 C 6.099765 3.694395 2.384273 1.548975 2.518071 30 H 5.843442 3.969538 2.651304 2.181227 3.479244 31 H 7.087437 4.549923 3.355736 2.221467 2.777723 32 H 6.350693 3.991014 2.629471 2.180359 2.772511 33 C 5.281300 2.851632 2.433738 1.552166 2.522099 34 H 4.948116 3.170168 2.681170 2.181688 3.480949 35 H 4.969793 2.566439 2.731696 2.191654 2.768773 36 H 6.367714 3.878019 3.392258 2.224065 2.797931 37 Br 3.170344 4.296077 5.600212 6.409630 6.868187 26 27 28 29 30 26 H 0.000000 27 H 1.776271 0.000000 28 H 1.780409 1.771552 0.000000 29 C 2.778820 3.480882 2.773637 0.000000 30 H 3.790943 4.331126 3.779525 1.097868 0.000000 31 H 2.585235 3.787877 3.137381 1.099530 1.780537 32 H 3.132622 3.781883 2.575550 1.097304 1.771784 33 C 2.803270 2.763244 3.480853 2.513908 2.749878 34 H 3.815537 3.766636 4.326570 2.763030 2.543320 35 H 3.147752 2.556086 3.769893 3.479938 3.764163 36 H 2.630478 3.137559 3.812747 2.773582 3.102825 37 Br 7.711680 6.145907 7.345620 7.777058 7.783361 31 32 33 34 35 31 H 0.000000 32 H 1.780436 0.000000 33 C 2.789403 3.475522 0.000000 34 H 3.148537 3.761164 1.097414 0.000000 35 H 3.798387 4.332331 1.097254 1.772885 0.000000 36 H 2.596847 3.793336 1.099558 1.778674 1.774830 37 Br 8.547944 8.224999 6.076956 6.041933 5.235564 36 37 36 H 0.000000 37 Br 6.983007 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.728080 0.140768 -0.610485 2 6 0 0.000714 -1.047286 -0.023956 3 6 0 1.158075 -1.533045 -0.731046 4 1 0 1.650841 -2.387673 -0.259243 5 1 0 0.986163 -1.722086 -1.796925 6 1 0 0.108127 -1.005330 1.058899 7 6 0 -1.836940 0.748756 0.253035 8 1 0 -1.419080 1.024298 1.233130 9 6 0 -2.482824 1.985352 -0.384260 10 1 0 -1.707035 2.735362 -0.599982 11 1 0 -2.917062 1.708708 -1.356889 12 6 0 -3.570574 2.622433 0.490017 13 1 0 -3.132592 2.914779 1.455174 14 6 0 -4.232344 3.842284 -0.159478 15 1 0 -3.494276 4.625414 -0.373745 16 1 0 -4.713260 3.573240 -1.108258 17 1 0 -4.999773 4.276834 0.491843 18 1 0 -4.336875 1.868263 0.719523 19 1 0 -2.600759 -0.014600 0.444216 20 1 0 0.071040 0.884044 -0.766403 21 1 0 -1.109473 -0.116137 -1.607336 22 1 0 1.951470 -0.537408 -0.723671 23 8 0 2.700992 0.652446 -0.909734 24 6 0 3.667589 0.861255 0.063141 25 6 0 4.754917 -0.244929 0.014506 26 1 0 5.570153 -0.081018 0.733943 27 1 0 4.308248 -1.224247 0.228216 28 1 0 5.189306 -0.290558 -0.992586 29 6 0 4.342987 2.229755 -0.202129 30 1 0 3.593891 3.030714 -0.150796 31 1 0 5.142379 2.459338 0.517059 32 1 0 4.773916 2.241855 -1.211202 33 6 0 3.050465 0.889704 1.487067 34 1 0 2.272298 1.661904 1.536873 35 1 0 2.581114 -0.074160 1.720825 36 1 0 3.792283 1.100864 2.270742 37 35 0 -1.654654 -2.709779 0.132457 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4204639 0.2541590 0.1677128 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1106.6569339825 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.002080 -0.000811 0.001193 Ang= 0.29 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21676032. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1919 1274. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 4.91D-15 for 1980 1952. Error on total polarization charges = 0.01069 SCF Done: E(RB3LYP) = -3080.64490693 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0068 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 0.000005859 -0.000004147 -0.000034980 2 6 -0.000014094 0.000115680 -0.000024661 3 6 -0.000049346 0.000001165 0.000099155 4 1 0.000103585 -0.000073879 -0.000018583 5 1 -0.000049523 -0.000000239 -0.000093718 6 1 0.000001508 0.000008969 0.000023565 7 6 0.000064300 0.000019416 -0.000056451 8 1 0.000044961 -0.000015786 0.000095367 9 6 -0.000018472 0.000032905 0.000024632 10 1 0.000001495 -0.000019329 -0.000032636 11 1 0.000027313 0.000007114 0.000041233 12 6 0.000002335 -0.000024962 -0.000043506 13 1 -0.000019097 -0.000037442 0.000049090 14 6 -0.000000819 0.000035309 0.000005835 15 1 -0.000004396 -0.000002669 -0.000002931 16 1 0.000011512 -0.000002014 -0.000009292 17 1 0.000006538 -0.000016364 -0.000004595 18 1 -0.000009414 -0.000022225 -0.000043734 19 1 -0.000015579 -0.000050532 -0.000086601 20 1 -0.000120187 -0.000103979 -0.000183434 21 1 -0.000006459 -0.000004737 0.000043660 22 1 -0.000165954 0.000050801 -0.000130150 23 8 0.000363128 -0.000109578 0.000052933 24 6 -0.000325700 -0.000000910 -0.000100681 25 6 0.000301908 -0.000133309 -0.000057035 26 1 -0.000004118 0.000009913 -0.000017414 27 1 0.000007028 0.000018826 0.000033043 28 1 -0.000055195 0.000090181 -0.000024883 29 6 -0.000085966 0.000014908 -0.000079242 30 1 0.000145101 -0.000004041 0.000136063 31 1 -0.000111506 0.000016576 -0.000045126 32 1 0.000003776 0.000057680 0.000088628 33 6 -0.000006908 0.000210737 0.000193110 34 1 0.000014302 -0.000063455 0.000104810 35 1 -0.000012262 0.000005635 -0.000042702 36 1 -0.000015208 0.000004774 0.000027128 37 35 -0.000014444 -0.000010990 0.000114101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363128 RMS 0.000084468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526748 RMS 0.000114831 Search for a saddle point. Step number 20 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03736 0.00110 0.00151 0.00235 0.00308 Eigenvalues --- 0.00349 0.00372 0.00415 0.00445 0.00722 Eigenvalues --- 0.00756 0.01246 0.01484 0.01742 0.02465 Eigenvalues --- 0.02903 0.03412 0.03549 0.03780 0.03984 Eigenvalues --- 0.04196 0.04259 0.04344 0.04372 0.04399 Eigenvalues --- 0.04535 0.04558 0.04601 0.04662 0.04698 Eigenvalues --- 0.04727 0.04740 0.04885 0.04907 0.04940 Eigenvalues --- 0.05252 0.05533 0.05877 0.06108 0.06415 Eigenvalues --- 0.06809 0.07105 0.07257 0.07601 0.08115 Eigenvalues --- 0.08567 0.09436 0.09799 0.10335 0.10956 Eigenvalues --- 0.11511 0.11653 0.11907 0.11962 0.12094 Eigenvalues --- 0.12450 0.12770 0.13120 0.13353 0.13803 Eigenvalues --- 0.13979 0.14283 0.14317 0.14715 0.15158 Eigenvalues --- 0.17044 0.17578 0.18001 0.19268 0.19442 Eigenvalues --- 0.22440 0.24187 0.24388 0.24984 0.25893 Eigenvalues --- 0.27543 0.31654 0.32629 0.32742 0.32827 Eigenvalues --- 0.32992 0.33038 0.33108 0.33278 0.33336 Eigenvalues --- 0.33386 0.33752 0.33905 0.33991 0.34035 Eigenvalues --- 0.34143 0.34228 0.34253 0.34357 0.34682 Eigenvalues --- 0.34809 0.34819 0.35190 0.35239 0.35409 Eigenvalues --- 0.35499 0.36414 0.39026 0.39571 0.40250 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 A70 1 0.70879 -0.44895 -0.39587 0.11738 -0.11534 D20 A44 D22 A18 A43 1 -0.11023 0.10613 0.08976 0.07844 -0.07428 RFO step: Lambda0=5.617723237D-07 Lambda=-8.36005830D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03132832 RMS(Int)= 0.00018727 Iteration 2 RMS(Cart)= 0.00035442 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85757 0.00017 0.00000 0.00044 0.00045 2.85802 R2 2.89374 -0.00011 0.00000 0.00004 0.00004 2.89378 R3 2.08330 -0.00007 0.00000 0.00012 0.00012 2.08342 R4 2.07455 -0.00002 0.00000 -0.00003 -0.00003 2.07452 R5 2.72240 0.00013 0.00000 0.00060 0.00060 2.72300 R6 2.05787 0.00002 0.00000 -0.00002 -0.00002 2.05785 R7 4.44330 0.00003 0.00000 -0.00087 -0.00087 4.44243 R8 2.06647 -0.00002 0.00000 -0.00002 -0.00002 2.06645 R9 2.07129 -0.00002 0.00000 0.00011 0.00011 2.07139 R10 2.40584 0.00011 0.00000 -0.00365 -0.00365 2.40219 R11 2.07966 -0.00000 0.00000 -0.00007 -0.00007 2.07958 R12 2.89842 0.00004 0.00000 -0.00003 -0.00003 2.89839 R13 2.07240 0.00004 0.00000 0.00003 0.00003 2.07243 R14 2.07947 -0.00000 0.00000 0.00001 0.00001 2.07948 R15 2.07964 -0.00000 0.00000 0.00002 0.00002 2.07966 R16 2.89901 0.00002 0.00000 -0.00008 -0.00008 2.89893 R17 2.07769 -0.00001 0.00000 0.00003 0.00003 2.07771 R18 2.89555 0.00002 0.00000 0.00001 0.00001 2.89556 R19 2.07755 -0.00000 0.00000 0.00001 0.00001 2.07756 R20 2.07349 -0.00000 0.00000 -0.00003 -0.00003 2.07347 R21 2.07341 0.00001 0.00000 0.00006 0.00006 2.07347 R22 2.07182 -0.00001 0.00000 -0.00002 -0.00002 2.07180 R23 5.42990 0.00009 0.00000 0.00291 0.00291 5.43281 R24 2.68059 0.00002 0.00000 0.00382 0.00382 2.68441 R25 2.62148 0.00027 0.00000 0.00020 0.00020 2.62168 R26 2.93260 0.00008 0.00000 0.00057 0.00057 2.93317 R27 2.92714 -0.00002 0.00000 0.00045 0.00045 2.92759 R28 2.93317 0.00009 0.00000 0.00029 0.00029 2.93346 R29 2.07790 0.00000 0.00000 0.00015 0.00015 2.07805 R30 2.07375 0.00001 0.00000 0.00014 0.00014 2.07390 R31 2.07441 -0.00006 0.00000 -0.00050 -0.00050 2.07391 R32 2.07467 -0.00019 0.00000 -0.00087 -0.00087 2.07380 R33 2.07781 0.00000 0.00000 0.00002 0.00002 2.07783 R34 2.07360 -0.00001 0.00000 0.00006 0.00006 2.07366 R35 2.07381 -0.00008 0.00000 0.00018 0.00018 2.07399 R36 2.07351 -0.00004 0.00000 -0.00023 -0.00023 2.07328 R37 2.07786 0.00002 0.00000 -0.00015 -0.00015 2.07771 A1 2.02886 0.00012 0.00000 0.00191 0.00188 2.03074 A2 1.80823 0.00013 0.00000 0.00213 0.00213 1.81036 A3 1.91323 -0.00008 0.00000 -0.00136 -0.00135 1.91189 A4 1.91449 -0.00010 0.00000 -0.00137 -0.00135 1.91313 A5 1.93200 -0.00007 0.00000 -0.00065 -0.00065 1.93135 A6 1.85582 0.00001 0.00000 -0.00073 -0.00073 1.85509 A7 2.05074 -0.00004 0.00000 -0.00105 -0.00105 2.04969 A8 1.98555 0.00007 0.00000 0.00099 0.00098 1.98653 A9 1.81523 -0.00004 0.00000 0.00104 0.00103 1.81626 A10 2.00624 0.00009 0.00000 0.00160 0.00160 2.00784 A11 1.93889 -0.00004 0.00000 -0.00289 -0.00287 1.93601 A12 1.60134 -0.00006 0.00000 0.00011 0.00011 1.60145 A13 1.99739 0.00018 0.00000 0.00097 0.00098 1.99837 A14 1.99264 -0.00039 0.00000 -0.00320 -0.00321 1.98944 A15 1.80711 0.00053 0.00000 0.00527 0.00527 1.81238 A16 1.93419 0.00005 0.00000 -0.00053 -0.00053 1.93366 A17 1.90485 -0.00035 0.00000 -0.00336 -0.00337 1.90148 A18 1.81137 -0.00001 0.00000 0.00118 0.00118 1.81255 A19 1.90358 0.00001 0.00000 0.00015 0.00015 1.90373 A20 1.97223 -0.00017 0.00000 -0.00089 -0.00087 1.97135 A21 1.90317 0.00002 0.00000 0.00031 0.00028 1.90345 A22 1.90506 0.00012 0.00000 0.00104 0.00103 1.90609 A23 1.85822 -0.00002 0.00000 -0.00050 -0.00049 1.85772 A24 1.91807 0.00004 0.00000 -0.00008 -0.00007 1.91800 A25 1.91143 -0.00007 0.00000 0.00015 0.00015 1.91158 A26 1.90786 -0.00011 0.00000 -0.00052 -0.00052 1.90734 A27 1.97861 0.00028 0.00000 0.00069 0.00069 1.97930 A28 1.85069 0.00004 0.00000 -0.00029 -0.00029 1.85040 A29 1.90557 -0.00006 0.00000 0.00037 0.00037 1.90594 A30 1.90530 -0.00009 0.00000 -0.00047 -0.00047 1.90482 A31 1.90524 0.00003 0.00000 0.00029 0.00029 1.90554 A32 1.97717 -0.00011 0.00000 -0.00024 -0.00024 1.97693 A33 1.90532 0.00005 0.00000 0.00000 0.00000 1.90532 A34 1.90971 0.00005 0.00000 0.00034 0.00034 1.91005 A35 1.85127 -0.00002 0.00000 -0.00028 -0.00028 1.85100 A36 1.91089 0.00001 0.00000 -0.00012 -0.00012 1.91076 A37 1.93956 0.00001 0.00000 0.00004 0.00004 1.93961 A38 1.93974 -0.00001 0.00000 0.00003 0.00003 1.93977 A39 1.94555 0.00002 0.00000 0.00010 0.00010 1.94565 A40 1.87652 -0.00001 0.00000 -0.00010 -0.00010 1.87642 A41 1.87965 -0.00001 0.00000 0.00008 0.00008 1.87973 A42 1.87979 -0.00001 0.00000 -0.00016 -0.00016 1.87962 A43 1.98740 -0.00002 0.00000 -0.00388 -0.00393 1.98346 A44 1.98498 -0.00017 0.00000 -0.00009 -0.00009 1.98489 A45 1.93792 -0.00008 0.00000 -0.00150 -0.00150 1.93642 A46 1.89305 0.00003 0.00000 0.00104 0.00104 1.89409 A47 1.94883 0.00012 0.00000 0.00286 0.00286 1.95169 A48 1.89535 -0.00009 0.00000 -0.00124 -0.00124 1.89410 A49 1.89694 0.00001 0.00000 -0.00072 -0.00072 1.89622 A50 1.89049 0.00000 0.00000 -0.00053 -0.00053 1.88996 A51 1.97438 -0.00005 0.00000 0.00011 0.00011 1.97449 A52 1.92285 0.00007 0.00000 0.00011 0.00011 1.92296 A53 1.91308 -0.00003 0.00000 -0.00017 -0.00017 1.91291 A54 1.88324 -0.00001 0.00000 -0.00023 -0.00023 1.88301 A55 1.88922 -0.00000 0.00000 -0.00020 -0.00020 1.88902 A56 1.87826 0.00002 0.00000 0.00040 0.00040 1.87866 A57 1.91669 0.00002 0.00000 -0.00077 -0.00077 1.91592 A58 1.97085 0.00002 0.00000 -0.00031 -0.00031 1.97054 A59 1.91608 -0.00003 0.00000 0.00140 0.00140 1.91748 A60 1.88930 -0.00003 0.00000 -0.00023 -0.00023 1.88908 A61 1.87854 0.00001 0.00000 0.00040 0.00040 1.87894 A62 1.88986 0.00001 0.00000 -0.00049 -0.00049 1.88937 A63 1.91395 0.00002 0.00000 0.00090 0.00090 1.91485 A64 1.92773 0.00001 0.00000 0.00018 0.00018 1.92791 A65 1.97047 0.00002 0.00000 -0.00075 -0.00075 1.96972 A66 1.88087 -0.00005 0.00000 -0.00053 -0.00053 1.88034 A67 1.88695 0.00001 0.00000 0.00010 0.00010 1.88705 A68 1.88120 -0.00001 0.00000 0.00009 0.00009 1.88129 A69 1.13274 0.00004 0.00000 0.00259 0.00256 1.13531 A70 3.06583 0.00030 0.00000 0.00833 0.00833 3.07416 A71 3.30797 -0.00045 0.00000 -0.00213 -0.00213 3.30585 D1 -3.00544 -0.00020 0.00000 -0.00993 -0.00994 -3.01538 D2 -0.58843 -0.00002 0.00000 -0.00729 -0.00730 -0.59573 D3 1.12707 -0.00008 0.00000 -0.00634 -0.00636 1.12071 D4 -0.90427 -0.00017 0.00000 -0.00904 -0.00904 -0.91331 D5 1.51273 0.00001 0.00000 -0.00639 -0.00639 1.50634 D6 -3.05495 -0.00005 0.00000 -0.00545 -0.00546 -3.06041 D7 1.07085 -0.00012 0.00000 -0.00939 -0.00939 1.06146 D8 -2.79533 0.00006 0.00000 -0.00674 -0.00674 -2.80207 D9 -1.07983 -0.00000 0.00000 -0.00580 -0.00581 -1.08563 D10 0.97433 0.00004 0.00000 -0.00966 -0.00967 0.96466 D11 3.09644 0.00009 0.00000 -0.00883 -0.00883 3.08761 D12 -1.04829 0.00005 0.00000 -0.00932 -0.00932 -1.05761 D13 -1.06883 -0.00013 0.00000 -0.01265 -0.01266 -1.08149 D14 1.05328 -0.00008 0.00000 -0.01182 -0.01182 1.04146 D15 -3.09145 -0.00012 0.00000 -0.01231 -0.01230 -3.10375 D16 -3.11138 -0.00004 0.00000 -0.01055 -0.01056 -3.12194 D17 -0.98927 0.00001 0.00000 -0.00972 -0.00972 -0.99899 D18 1.14918 -0.00004 0.00000 -0.01020 -0.01021 1.13898 D19 3.13353 0.00028 0.00000 0.00991 0.00991 -3.13974 D20 -0.89481 0.00014 0.00000 0.00702 0.00702 -0.88779 D21 1.06221 0.00027 0.00000 0.01007 0.01006 1.07227 D22 0.72489 0.00010 0.00000 0.00750 0.00750 0.73239 D23 2.97973 -0.00003 0.00000 0.00461 0.00461 2.98434 D24 -1.34644 0.00010 0.00000 0.00765 0.00765 -1.33879 D25 -1.06313 0.00015 0.00000 0.00818 0.00819 -1.05494 D26 1.19171 0.00002 0.00000 0.00529 0.00530 1.19701 D27 -3.13446 0.00014 0.00000 0.00834 0.00834 -3.12612 D28 -0.54603 0.00010 0.00000 0.00832 0.00832 -0.53771 D29 -2.76814 0.00021 0.00000 0.01066 0.01066 -2.75748 D30 1.46165 0.00015 0.00000 0.00953 0.00953 1.47118 D31 1.64060 0.00041 0.00000 0.00170 0.00167 1.64228 D32 -0.53024 0.00013 0.00000 -0.00161 -0.00159 -0.53183 D33 -2.58967 0.00025 0.00000 0.00164 0.00164 -2.58803 D34 -0.98318 -0.00001 0.00000 -0.00893 -0.00893 -0.99211 D35 1.03742 -0.00007 0.00000 -0.00948 -0.00949 1.02793 D36 -3.11596 -0.00007 0.00000 -0.00999 -0.01000 -3.12596 D37 1.13810 -0.00002 0.00000 -0.00859 -0.00859 1.12950 D38 -3.12449 -0.00008 0.00000 -0.00914 -0.00915 -3.13364 D39 -0.99468 -0.00008 0.00000 -0.00966 -0.00966 -1.00434 D40 -3.11329 0.00005 0.00000 -0.00865 -0.00864 -3.12193 D41 -1.09270 -0.00001 0.00000 -0.00920 -0.00919 -1.10189 D42 1.03711 -0.00001 0.00000 -0.00971 -0.00970 1.02741 D43 0.37590 -0.00003 0.00000 0.01450 0.01448 0.39038 D44 -1.67560 -0.00004 0.00000 0.01444 0.01443 -1.66117 D45 2.54657 -0.00020 0.00000 0.01353 0.01353 2.56009 D46 1.02745 0.00000 0.00000 -0.01682 -0.01682 1.01063 D47 -3.12315 0.00001 0.00000 -0.01633 -0.01633 -3.13947 D48 -0.98899 -0.00002 0.00000 -0.01665 -0.01665 -1.00564 D49 -1.10859 -0.00005 0.00000 -0.01776 -0.01776 -1.12635 D50 1.02400 -0.00004 0.00000 -0.01727 -0.01727 1.00674 D51 -3.12503 -0.00007 0.00000 -0.01759 -0.01759 3.14057 D52 -3.12450 -0.00001 0.00000 -0.01735 -0.01735 3.14133 D53 -0.99191 0.00000 0.00000 -0.01686 -0.01686 -1.00877 D54 1.14225 -0.00003 0.00000 -0.01719 -0.01719 1.12506 D55 -1.03921 0.00000 0.00000 -0.00281 -0.00281 -1.04202 D56 1.04985 -0.00001 0.00000 -0.00289 -0.00289 1.04697 D57 -3.13612 -0.00001 0.00000 -0.00301 -0.00301 -3.13913 D58 1.09090 0.00000 0.00000 -0.00235 -0.00235 1.08855 D59 -3.10323 -0.00001 0.00000 -0.00243 -0.00243 -3.10565 D60 -1.00602 -0.00001 0.00000 -0.00255 -0.00255 -1.00856 D61 3.11293 0.00001 0.00000 -0.00256 -0.00256 3.11037 D62 -1.08120 -0.00000 0.00000 -0.00264 -0.00264 -1.08384 D63 1.01601 -0.00001 0.00000 -0.00276 -0.00276 1.01326 D64 0.11709 -0.00001 0.00000 -0.01517 -0.01515 0.10193 D65 1.12550 0.00038 0.00000 0.03406 0.03406 1.15956 D66 -3.07642 0.00025 0.00000 0.03230 0.03230 -3.04412 D67 -0.99456 0.00034 0.00000 0.03405 0.03405 -0.96051 D68 3.08370 -0.00006 0.00000 -0.00482 -0.00482 3.07888 D69 -1.09007 -0.00006 0.00000 -0.00496 -0.00496 -1.09503 D70 0.97360 -0.00001 0.00000 -0.00451 -0.00451 0.96909 D71 1.00381 -0.00000 0.00000 -0.00442 -0.00442 0.99939 D72 3.11322 0.00000 0.00000 -0.00456 -0.00456 3.10866 D73 -1.10629 0.00005 0.00000 -0.00411 -0.00411 -1.11040 D74 -1.04930 0.00004 0.00000 -0.00270 -0.00270 -1.05200 D75 1.06012 0.00004 0.00000 -0.00284 -0.00284 1.05727 D76 3.12379 0.00009 0.00000 -0.00239 -0.00239 3.12140 D77 1.05492 0.00004 0.00000 -0.01769 -0.01769 1.03722 D78 -3.11788 0.00004 0.00000 -0.01874 -0.01874 -3.13661 D79 -1.00721 0.00003 0.00000 -0.01857 -0.01857 -1.02578 D80 -3.12044 -0.00009 0.00000 -0.01962 -0.01962 -3.14006 D81 -1.01004 -0.00010 0.00000 -0.02066 -0.02066 -1.03071 D82 1.10062 -0.00010 0.00000 -0.02049 -0.02049 1.08013 D83 -1.06323 -0.00012 0.00000 -0.02145 -0.02145 -1.08468 D84 1.04716 -0.00013 0.00000 -0.02250 -0.02250 1.02467 D85 -3.12536 -0.00013 0.00000 -0.02233 -0.02233 3.13550 D86 -0.98958 -0.00001 0.00000 -0.00305 -0.00305 -0.99263 D87 1.08079 -0.00005 0.00000 -0.00303 -0.00303 1.07776 D88 -3.09479 -0.00005 0.00000 -0.00330 -0.00330 -3.09809 D89 -3.13321 0.00001 0.00000 -0.00255 -0.00255 -3.13575 D90 -1.06284 -0.00003 0.00000 -0.00253 -0.00253 -1.06536 D91 1.04477 -0.00003 0.00000 -0.00280 -0.00280 1.04197 D92 1.09378 0.00010 0.00000 -0.00038 -0.00038 1.09341 D93 -3.11903 0.00006 0.00000 -0.00036 -0.00036 -3.11939 D94 -1.01142 0.00007 0.00000 -0.00063 -0.00063 -1.01205 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.116799 0.001800 NO RMS Displacement 0.031252 0.001200 NO Predicted change in Energy=-4.211057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049388 -0.307235 0.194805 2 6 0 0.171935 -0.101000 1.688055 3 6 0 1.489370 0.141646 2.218922 4 1 0 1.522679 0.282080 3.302872 5 1 0 2.240661 -0.589170 1.898012 6 1 0 -0.617275 0.517514 2.112831 7 6 0 -1.373343 -0.391957 -0.365199 8 1 0 -1.931150 0.508835 -0.067783 9 6 0 -1.407839 -0.525515 -1.892746 10 1 0 -0.871134 0.320360 -2.348111 11 1 0 -0.857233 -1.430517 -2.190951 12 6 0 -2.828941 -0.589331 -2.466940 13 1 0 -3.379751 0.314436 -2.169172 14 6 0 -2.859734 -0.725703 -3.992816 15 1 0 -2.359305 0.122855 -4.475967 16 1 0 -2.348085 -1.639954 -4.318816 17 1 0 -3.887795 -0.766076 -4.371551 18 1 0 -3.364251 -1.435214 -2.012402 19 1 0 -1.889482 -1.242860 0.095538 20 1 0 0.564104 0.568685 -0.233368 21 1 0 0.636145 -1.185634 -0.103967 22 1 0 1.851967 1.219925 1.651700 23 8 0 2.325791 2.281711 0.835610 24 6 0 2.130026 3.539641 1.386947 25 6 0 2.991832 3.725922 2.664371 26 1 0 2.912038 4.734156 3.096045 27 1 0 2.688663 3.004728 3.434037 28 1 0 4.046571 3.536162 2.427834 29 6 0 2.556190 4.604978 0.346035 30 1 0 1.957344 4.492636 -0.566688 31 1 0 2.434520 5.634357 0.712870 32 1 0 3.609085 4.459499 0.073284 33 6 0 0.641332 3.784134 1.752605 34 1 0 0.014565 3.650813 0.861585 35 1 0 0.307912 3.060713 2.507054 36 1 0 0.459461 4.792698 2.150815 37 35 0 -0.759656 -2.051390 2.612467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512397 0.000000 3 C 2.524300 1.440948 0.000000 4 H 3.489693 2.139835 1.093516 0.000000 5 H 2.789638 2.135888 1.096135 1.802277 0.000000 6 H 2.191683 1.088966 2.142542 2.459884 3.072245 7 C 1.531322 2.586192 3.893269 4.721865 4.268728 8 H 2.158113 2.806748 4.130836 4.831322 4.740672 9 C 2.555196 3.936755 5.073928 6.019518 5.261697 10 H 2.776267 4.190009 5.144095 6.137215 5.342291 11 H 2.788469 4.227705 5.236910 6.227284 5.198503 12 C 3.930553 5.148564 6.414004 7.279195 6.689818 13 H 4.211159 5.259778 6.556948 7.346981 6.996251 14 C 5.116080 6.469433 7.632344 8.570194 7.793235 15 H 5.272845 6.667267 7.722317 8.695141 7.892672 16 H 5.281742 6.693383 7.787309 8.761687 7.798057 17 H 6.046781 7.324108 8.554075 9.448208 8.769076 18 H 4.218653 5.289435 6.629346 7.421814 6.886375 19 H 2.155102 2.844186 4.224010 4.924965 4.553493 20 H 1.102498 2.072231 2.655599 3.675051 2.948602 21 H 1.097786 2.145522 2.808110 3.814011 2.634039 22 H 2.775617 2.137445 1.271182 1.927266 1.866702 23 O 3.506463 3.323111 2.681982 3.275804 3.062336 24 C 4.533069 4.144762 3.556542 3.827707 4.161791 25 C 5.569837 4.852869 3.911885 3.798175 4.446524 26 H 6.482869 5.733178 4.887175 4.668413 5.497620 27 H 5.331744 4.362100 3.333473 2.964715 3.933977 28 H 5.977925 5.365540 4.255074 4.210080 4.534356 29 C 5.516952 5.443520 4.956525 5.338396 5.430227 30 H 5.221009 5.419690 5.187460 5.735086 5.655066 31 H 6.423377 6.242163 5.773333 6.015516 6.338331 32 H 5.950460 5.934613 5.266955 5.677513 5.539971 33 C 4.417742 3.913919 3.768865 3.929947 4.658839 34 H 4.013970 3.844986 4.041246 4.425230 4.899708 35 H 4.093459 3.268896 3.162249 3.135249 4.174697 36 H 5.477541 4.923931 4.764204 4.775284 5.674599 37 Br 3.088967 2.350834 3.165818 3.336284 3.413273 6 7 8 9 10 6 H 0.000000 7 C 2.745798 0.000000 8 H 2.545864 1.100468 0.000000 9 C 4.213971 1.533763 2.161995 0.000000 10 H 4.472507 2.165999 2.521716 1.100415 0.000000 11 H 4.730217 2.162949 3.069564 1.100510 1.757972 12 C 5.204890 2.564184 2.787104 1.534047 2.162097 13 H 5.099811 2.789083 2.559701 2.161103 2.514998 14 C 6.622170 3.934507 4.218083 2.560930 2.784570 15 H 6.826616 4.258588 4.445715 2.828197 2.604118 16 H 7.001175 4.258956 4.781465 2.830521 3.147681 17 H 7.375033 4.744817 4.896557 3.514616 3.791424 18 H 5.326966 2.786642 3.100749 2.160883 3.067633 19 H 2.964270 1.096682 1.759785 2.167911 3.074428 20 H 2.627342 2.166544 2.501458 2.799887 2.567822 21 H 3.063653 2.176283 3.076287 2.795239 3.094526 22 H 2.608291 4.131425 4.215952 5.122108 4.921685 23 O 3.661328 4.719538 4.699017 5.409662 4.919685 24 C 4.148231 5.549872 5.272114 6.308595 5.772468 25 C 4.860425 6.722349 6.484603 7.628836 7.186469 26 H 5.585950 7.524742 7.163772 8.438810 7.964473 27 H 4.342930 6.517021 6.311490 7.590689 7.301453 28 H 5.564434 7.253042 7.150242 8.056998 7.571978 29 C 5.468072 6.396597 6.089816 6.859127 6.112522 30 H 5.441515 5.915516 5.589273 6.185849 5.346180 31 H 6.120084 7.209613 6.777867 7.713429 6.966744 32 H 6.128713 6.968034 6.806016 7.340652 6.562621 33 C 3.519185 5.097426 4.545224 6.005062 5.576841 34 H 3.432551 4.446941 3.810717 5.201085 4.709408 35 H 2.734821 4.795559 4.260900 5.929847 5.698448 36 H 4.408855 6.047326 5.384114 6.936901 6.481715 37 Br 2.620911 3.463643 3.887273 4.800561 5.499542 11 12 13 14 15 11 H 0.000000 12 C 2.161341 0.000000 13 H 3.067317 1.099478 0.000000 14 C 2.784508 1.532267 2.162864 0.000000 15 H 3.144913 2.182649 2.529687 1.097230 0.000000 16 H 2.606590 2.182768 3.083009 1.097232 1.769836 17 H 3.792203 2.186311 2.505212 1.096349 1.771267 18 H 2.513372 1.099400 1.756728 2.163327 3.083285 19 H 2.515708 2.806417 3.126497 4.233612 4.794222 20 H 3.138334 4.224050 4.400678 5.247051 5.171530 21 H 2.577916 4.236277 4.758436 5.249367 5.458869 22 H 5.397275 6.492111 6.541395 7.605665 7.515761 23 O 5.750856 6.761729 6.741817 7.697265 7.404298 24 C 6.813776 7.516130 7.307912 8.487208 8.136478 25 C 8.060913 8.878804 8.694737 9.918463 9.622951 26 H 8.953376 9.604434 9.318962 10.647786 10.314384 27 H 7.992826 8.842100 8.686730 9.992945 9.816075 28 H 8.369490 9.394209 9.309256 10.348201 10.017403 29 C 7.383424 7.993329 7.744057 8.750658 8.216034 30 H 6.756021 7.235045 6.964905 7.885027 7.280859 31 H 8.317468 8.749257 8.391274 9.519609 8.959991 32 H 7.730916 8.566890 8.429353 9.233911 8.667401 33 C 6.707453 6.998182 6.602140 8.099750 7.823292 34 H 5.991488 6.094540 5.642542 7.140076 6.824309 35 H 6.603027 6.921220 6.558048 8.162061 8.031665 36 H 7.701495 7.816872 7.311407 8.900225 8.582955 37 Br 4.844361 5.676260 5.943577 7.056737 7.584992 16 17 18 19 20 16 H 0.000000 17 H 1.771201 0.000000 18 H 2.528648 2.507474 0.000000 19 H 4.455841 4.916855 2.579797 0.000000 20 H 5.481771 6.222985 4.755265 3.067565 0.000000 21 H 5.184302 6.233325 4.439323 2.534141 1.760560 22 H 7.840051 8.553866 6.905384 4.741876 2.374065 23 O 7.987032 8.660957 7.369076 5.544261 2.679685 24 C 8.912767 9.376229 8.154253 6.379381 3.728822 25 C 10.299138 10.817186 9.429174 7.423942 4.925332 26 H 11.103078 11.500229 10.175911 8.233004 5.826572 27 H 10.346431 10.880991 9.274403 7.081454 4.888550 28 H 10.639600 11.300223 9.967475 7.969654 5.292966 29 C 9.209339 9.624385 8.780533 7.350099 4.538257 30 H 8.379967 8.734798 8.096226 6.937761 4.177273 31 H 10.055187 10.333855 9.541053 8.147037 5.482231 32 H 9.590712 10.162008 9.366170 7.921593 4.950190 33 C 8.672918 8.872581 7.580341 5.866989 3.780101 34 H 7.772444 7.881816 6.748619 5.306624 3.316689 35 H 8.703051 8.919836 7.356876 5.400435 3.712917 36 H 9.545547 9.609363 8.410710 6.794826 4.851553 37 Br 7.122856 7.759755 5.343501 2.874919 4.088510 21 22 23 24 25 21 H 0.000000 22 H 3.216722 0.000000 23 O 3.969910 1.420529 0.000000 24 C 5.175204 2.351275 1.387331 0.000000 25 C 6.110347 2.933397 2.423577 1.552167 0.000000 26 H 7.103780 3.944580 3.386406 2.226977 1.099658 27 H 5.855718 2.657500 2.721444 2.188329 1.097459 28 H 6.351093 3.283843 2.658930 2.180964 1.097467 29 C 6.117210 3.695846 2.385443 1.549212 2.517381 30 H 5.848285 3.955122 2.643934 2.180530 3.478184 31 H 7.100258 4.550603 3.356654 2.221471 2.785872 32 H 6.382580 4.009202 2.640217 2.181620 2.762765 33 C 5.305232 2.837427 2.436301 1.552318 2.521816 34 H 4.970903 3.147944 2.686426 2.182554 3.481351 35 H 4.995662 2.550342 2.733571 2.191829 2.769599 36 H 6.391848 3.866898 3.393819 2.223608 2.795470 37 Br 3.174399 4.294781 5.608294 6.411847 6.888663 26 27 28 29 30 26 H 0.000000 27 H 1.776248 0.000000 28 H 1.780130 1.771661 0.000000 29 C 2.775945 3.480532 2.774435 0.000000 30 H 3.792808 4.330647 3.774503 1.097407 0.000000 31 H 2.591893 3.792663 3.153131 1.099543 1.780026 32 H 3.114225 3.776003 2.566681 1.097335 1.771697 33 C 2.804190 2.761567 3.480385 2.513744 2.759164 34 H 3.815992 3.766396 4.327049 2.763346 2.554021 35 H 3.150999 2.555466 3.769602 3.479873 3.770799 36 H 2.629072 3.132545 3.810903 2.772858 3.117453 37 Br 7.730383 6.174966 7.372560 7.774238 7.766170 31 32 33 34 35 31 H 0.000000 32 H 1.780159 0.000000 33 C 2.778471 3.476176 0.000000 34 H 3.132530 3.767754 1.097511 0.000000 35 H 3.790146 4.333311 1.097133 1.772524 0.000000 36 H 2.583976 3.787781 1.099477 1.778749 1.774724 37 Br 8.537092 8.241664 6.062629 6.014992 5.223448 36 37 36 H 0.000000 37 Br 6.967130 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.743121 0.147383 -0.608788 2 6 0 0.001882 -1.032121 -0.024762 3 6 0 1.161786 -1.503916 -0.737758 4 1 0 1.662148 -2.358787 -0.274496 5 1 0 0.985383 -1.687263 -1.803956 6 1 0 0.111650 -0.990647 1.057863 7 6 0 -1.864754 0.736439 0.251384 8 1 0 -1.457879 1.005759 1.237767 9 6 0 -2.516480 1.972777 -0.380400 10 1 0 -1.747289 2.735454 -0.574261 11 1 0 -2.931010 1.702759 -1.363445 12 6 0 -3.627205 2.584455 0.482990 13 1 0 -3.213833 2.854234 1.465433 14 6 0 -4.278098 3.817522 -0.152405 15 1 0 -3.538793 4.609205 -0.327274 16 1 0 -4.732646 3.570695 -1.120073 17 1 0 -5.064648 4.231778 0.489243 18 1 0 -4.395844 1.822325 0.675429 19 1 0 -2.623140 -0.035638 0.428754 20 1 0 0.043640 0.904703 -0.760363 21 1 0 -1.116921 -0.112470 -1.607731 22 1 0 1.951468 -0.507831 -0.726832 23 8 0 2.709758 0.679604 -0.908203 24 6 0 3.680180 0.876116 0.063574 25 6 0 4.784709 -0.210605 -0.027392 26 1 0 5.605799 -0.052821 0.686865 27 1 0 4.356517 -1.202602 0.164988 28 1 0 5.207800 -0.221691 -1.039965 29 6 0 4.333195 2.262062 -0.166168 30 1 0 3.569075 3.047316 -0.104525 31 1 0 5.121154 2.490484 0.565909 32 1 0 4.774011 2.304715 -1.170163 33 6 0 3.077539 0.852717 1.493948 34 1 0 2.289111 1.611787 1.575942 35 1 0 2.624034 -0.124154 1.703125 36 1 0 3.825074 1.050329 2.275606 37 35 0 -1.629735 -2.717184 0.132756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4214708 0.2520641 0.1669562 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.5668481894 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999991 -0.002264 -0.000270 -0.003629 Ang= -0.49 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21837612. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 430. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 2137 1226. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 430. Iteration 1 A^-1*A deviation from orthogonality is 7.95D-15 for 2001 1972. Error on total polarization charges = 0.01068 SCF Done: E(RB3LYP) = -3080.64495495 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0068 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 -0.000020353 -0.000054739 0.000015522 2 6 0.000004608 0.000056262 0.000022334 3 6 0.000018079 -0.000031712 -0.000078946 4 1 -0.000015174 -0.000014493 0.000008257 5 1 0.000033327 0.000023981 0.000015689 6 1 0.000016907 0.000021640 -0.000019579 7 6 0.000011191 -0.000032346 0.000058654 8 1 0.000024397 0.000011480 0.000003522 9 6 0.000015998 -0.000016090 -0.000000337 10 1 -0.000032859 0.000027950 0.000017327 11 1 0.000033022 0.000027420 -0.000015780 12 6 -0.000035998 -0.000020676 0.000003507 13 1 0.000007526 0.000006879 -0.000024519 14 6 0.000001511 -0.000016343 -0.000004239 15 1 -0.000003313 0.000002913 0.000005399 16 1 0.000005794 0.000002527 0.000001435 17 1 -0.000000324 -0.000006939 0.000003832 18 1 0.000002947 0.000010322 -0.000001505 19 1 0.000037823 -0.000039681 -0.000047396 20 1 0.000015728 0.000021656 0.000072576 21 1 0.000017379 0.000008767 0.000000155 22 1 -0.000054540 -0.000000235 0.000037034 23 8 0.000027291 0.000102894 -0.000034944 24 6 0.000082854 -0.000022860 0.000031075 25 6 -0.000083331 0.000072985 0.000035030 26 1 -0.000010607 -0.000000345 0.000013419 27 1 0.000013861 -0.000023797 -0.000017507 28 1 0.000003856 -0.000023161 0.000008910 29 6 -0.000027541 0.000004733 0.000071792 30 1 -0.000041168 -0.000009987 -0.000098522 31 1 -0.000000805 0.000001553 0.000014964 32 1 -0.000009704 0.000008919 -0.000002021 33 6 -0.000007198 -0.000109470 -0.000074660 34 1 0.000009536 -0.000006058 -0.000023303 35 1 -0.000008647 -0.000010482 0.000022580 36 1 -0.000009628 -0.000005861 0.000003723 37 35 -0.000022443 0.000032395 -0.000023478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109470 RMS 0.000033290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312569 RMS 0.000050781 Search for a saddle point. Step number 21 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03743 -0.00060 0.00178 0.00224 0.00330 Eigenvalues --- 0.00337 0.00371 0.00388 0.00449 0.00702 Eigenvalues --- 0.00759 0.01271 0.01497 0.01738 0.02479 Eigenvalues --- 0.02928 0.03420 0.03596 0.03781 0.03984 Eigenvalues --- 0.04200 0.04259 0.04343 0.04372 0.04399 Eigenvalues --- 0.04533 0.04557 0.04602 0.04665 0.04696 Eigenvalues --- 0.04727 0.04742 0.04886 0.04908 0.04940 Eigenvalues --- 0.05244 0.05539 0.05887 0.06180 0.06430 Eigenvalues --- 0.06809 0.07104 0.07258 0.07634 0.08127 Eigenvalues --- 0.08560 0.09336 0.09804 0.10334 0.10989 Eigenvalues --- 0.11515 0.11656 0.11902 0.11961 0.12081 Eigenvalues --- 0.12446 0.12756 0.13122 0.13344 0.13803 Eigenvalues --- 0.13981 0.14282 0.14317 0.14714 0.15158 Eigenvalues --- 0.17044 0.17573 0.17995 0.19272 0.19499 Eigenvalues --- 0.22445 0.24186 0.24387 0.24984 0.25890 Eigenvalues --- 0.27539 0.31652 0.32622 0.32742 0.32826 Eigenvalues --- 0.32995 0.33039 0.33108 0.33279 0.33335 Eigenvalues --- 0.33387 0.33752 0.33905 0.33991 0.34035 Eigenvalues --- 0.34146 0.34227 0.34253 0.34357 0.34682 Eigenvalues --- 0.34808 0.34818 0.35190 0.35239 0.35409 Eigenvalues --- 0.35499 0.36414 0.39027 0.39568 0.40261 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 A70 1 -0.70943 0.44863 0.39556 -0.11727 0.11431 D20 A44 D22 A18 A43 1 0.11037 -0.10234 -0.08929 -0.07856 0.07494 RFO step: Lambda0=1.803903268D-08 Lambda=-6.19943185D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16836012 RMS(Int)= 0.01279767 Iteration 2 RMS(Cart)= 0.02236773 RMS(Int)= 0.00126007 Iteration 3 RMS(Cart)= 0.00035549 RMS(Int)= 0.00124971 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00124971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85802 -0.00009 0.00000 -0.00270 -0.00197 2.85605 R2 2.89378 0.00002 0.00000 -0.00127 -0.00266 2.89112 R3 2.08342 -0.00001 0.00000 0.00078 0.00078 2.08420 R4 2.07452 -0.00000 0.00000 0.00001 0.00001 2.07452 R5 2.72300 -0.00005 0.00000 -0.00273 -0.00273 2.72027 R6 2.05785 -0.00000 0.00000 -0.00035 -0.00035 2.05750 R7 4.44243 -0.00001 0.00000 0.01131 0.01206 4.45449 R8 2.06645 0.00001 0.00000 -0.00008 -0.00008 2.06637 R9 2.07139 0.00000 0.00000 -0.00030 -0.00030 2.07110 R10 2.40219 -0.00005 0.00000 0.01089 0.01089 2.41308 R11 2.07958 0.00000 0.00000 0.00027 0.00027 2.07985 R12 2.89839 -0.00001 0.00000 0.00071 0.00071 2.89910 R13 2.07243 -0.00002 0.00000 -0.00014 -0.00077 2.07166 R14 2.07948 -0.00000 0.00000 0.00003 0.00003 2.07952 R15 2.07966 -0.00001 0.00000 0.00012 0.00012 2.07978 R16 2.89893 0.00005 0.00000 -0.00012 -0.00012 2.89881 R17 2.07771 0.00000 0.00000 0.00031 0.00031 2.07803 R18 2.89556 -0.00001 0.00000 0.00036 0.00036 2.89592 R19 2.07756 -0.00001 0.00000 -0.00013 -0.00013 2.07744 R20 2.07347 -0.00000 0.00000 -0.00012 -0.00012 2.07335 R21 2.07347 -0.00001 0.00000 0.00004 0.00004 2.07350 R22 2.07180 0.00000 0.00000 0.00001 0.00001 2.07181 R23 5.43281 -0.00004 0.00000 0.09087 0.09086 5.52367 R24 2.68441 0.00001 0.00000 -0.01031 -0.01031 2.67410 R25 2.62168 -0.00017 0.00000 0.00136 0.00136 2.62303 R26 2.93317 -0.00000 0.00000 -0.00055 -0.00055 2.93262 R27 2.92759 -0.00001 0.00000 -0.00021 -0.00021 2.92738 R28 2.93346 -0.00005 0.00000 -0.00146 -0.00146 2.93200 R29 2.07805 -0.00000 0.00000 -0.00005 -0.00005 2.07800 R30 2.07390 -0.00000 0.00000 -0.00020 -0.00020 2.07370 R31 2.07391 0.00001 0.00000 0.00019 0.00019 2.07410 R32 2.07380 0.00010 0.00000 0.00058 0.00058 2.07438 R33 2.07783 -0.00000 0.00000 -0.00019 -0.00019 2.07764 R34 2.07366 0.00000 0.00000 0.00029 0.00029 2.07395 R35 2.07399 0.00001 0.00000 0.00025 0.00025 2.07424 R36 2.07328 0.00002 0.00000 -0.00023 -0.00023 2.07305 R37 2.07771 -0.00000 0.00000 -0.00003 -0.00003 2.07768 A1 2.03074 -0.00002 0.00000 0.00420 -0.00044 2.03030 A2 1.81036 -0.00007 0.00000 -0.00893 -0.00873 1.80164 A3 1.91189 0.00003 0.00000 0.00291 0.00568 1.91757 A4 1.91313 0.00004 0.00000 0.00122 0.00427 1.91740 A5 1.93135 0.00002 0.00000 0.00099 0.00059 1.93193 A6 1.85509 0.00000 0.00000 -0.00147 -0.00210 1.85299 A7 2.04969 0.00004 0.00000 -0.00195 -0.00232 2.04737 A8 1.98653 -0.00003 0.00000 -0.00317 -0.00320 1.98334 A9 1.81626 0.00001 0.00000 0.00430 0.00393 1.82019 A10 2.00784 -0.00003 0.00000 0.00066 0.00093 2.00876 A11 1.93601 0.00000 0.00000 0.00500 0.00709 1.94310 A12 1.60145 0.00002 0.00000 -0.00372 -0.00548 1.59597 A13 1.99837 -0.00011 0.00000 0.00200 0.00200 2.00038 A14 1.98944 0.00018 0.00000 0.00425 0.00422 1.99366 A15 1.81238 -0.00015 0.00000 -0.00676 -0.00676 1.80562 A16 1.93366 -0.00002 0.00000 0.00154 0.00152 1.93518 A17 1.90148 0.00011 0.00000 0.00398 0.00399 1.90546 A18 1.81255 -0.00001 0.00000 -0.00643 -0.00643 1.80612 A19 1.90373 -0.00002 0.00000 -0.00065 -0.00119 1.90254 A20 1.97135 0.00008 0.00000 0.00100 0.00539 1.97674 A21 1.90345 -0.00000 0.00000 0.00213 -0.00390 1.89954 A22 1.90609 -0.00005 0.00000 -0.00217 -0.00353 1.90255 A23 1.85772 0.00001 0.00000 -0.00203 0.00018 1.85790 A24 1.91800 -0.00003 0.00000 0.00153 0.00273 1.92073 A25 1.91158 0.00001 0.00000 -0.00145 -0.00145 1.91013 A26 1.90734 0.00002 0.00000 0.00232 0.00232 1.90966 A27 1.97930 -0.00007 0.00000 0.00050 0.00050 1.97981 A28 1.85040 -0.00001 0.00000 -0.00076 -0.00076 1.84964 A29 1.90594 0.00001 0.00000 -0.00003 -0.00003 1.90591 A30 1.90482 0.00003 0.00000 -0.00066 -0.00066 1.90416 A31 1.90554 -0.00001 0.00000 -0.00072 -0.00072 1.90482 A32 1.97693 0.00004 0.00000 0.00099 0.00099 1.97792 A33 1.90532 -0.00001 0.00000 0.00054 0.00054 1.90585 A34 1.91005 -0.00002 0.00000 -0.00025 -0.00025 1.90980 A35 1.85100 0.00001 0.00000 -0.00054 -0.00054 1.85046 A36 1.91076 -0.00001 0.00000 -0.00012 -0.00012 1.91064 A37 1.93961 -0.00001 0.00000 -0.00035 -0.00035 1.93926 A38 1.93977 0.00000 0.00000 0.00139 0.00139 1.94116 A39 1.94565 -0.00001 0.00000 -0.00061 -0.00061 1.94503 A40 1.87642 0.00001 0.00000 -0.00005 -0.00005 1.87637 A41 1.87973 0.00001 0.00000 0.00016 0.00016 1.87989 A42 1.87962 0.00000 0.00000 -0.00055 -0.00055 1.87907 A43 1.98346 -0.00001 0.00000 -0.06542 -0.07306 1.91040 A44 1.98489 -0.00031 0.00000 -0.01300 -0.01300 1.97189 A45 1.93642 0.00005 0.00000 -0.00219 -0.00219 1.93423 A46 1.89409 0.00003 0.00000 0.00262 0.00262 1.89670 A47 1.95169 -0.00013 0.00000 -0.00416 -0.00415 1.94753 A48 1.89410 0.00000 0.00000 0.00325 0.00325 1.89735 A49 1.89622 0.00003 0.00000 0.00337 0.00337 1.89958 A50 1.88996 0.00002 0.00000 -0.00271 -0.00272 1.88724 A51 1.97449 0.00002 0.00000 0.00127 0.00127 1.97576 A52 1.92296 -0.00002 0.00000 -0.00025 -0.00025 1.92271 A53 1.91291 0.00000 0.00000 -0.00031 -0.00031 1.91260 A54 1.88301 0.00001 0.00000 -0.00080 -0.00080 1.88221 A55 1.88902 0.00000 0.00000 0.00168 0.00167 1.89069 A56 1.87866 -0.00002 0.00000 -0.00171 -0.00171 1.87695 A57 1.91592 0.00002 0.00000 -0.00023 -0.00024 1.91569 A58 1.97054 -0.00001 0.00000 -0.00330 -0.00330 1.96724 A59 1.91748 -0.00000 0.00000 0.00680 0.00679 1.92428 A60 1.88908 0.00001 0.00000 -0.00066 -0.00066 1.88841 A61 1.87894 -0.00002 0.00000 -0.00102 -0.00103 1.87791 A62 1.88937 -0.00000 0.00000 -0.00163 -0.00162 1.88775 A63 1.91485 -0.00004 0.00000 -0.00464 -0.00464 1.91021 A64 1.92791 0.00001 0.00000 0.00155 0.00155 1.92946 A65 1.96972 0.00001 0.00000 0.00198 0.00198 1.97170 A66 1.88034 0.00002 0.00000 0.00006 0.00006 1.88040 A67 1.88705 0.00001 0.00000 0.00052 0.00052 1.88757 A68 1.88129 -0.00000 0.00000 0.00052 0.00052 1.88180 A69 1.13531 -0.00001 0.00000 0.01920 0.01521 1.15052 A70 3.07416 0.00002 0.00000 0.00581 0.00581 3.07996 A71 3.30585 0.00003 0.00000 0.01517 0.01517 3.32102 D1 -3.01538 0.00005 0.00000 -0.01850 -0.02038 -3.03576 D2 -0.59573 -0.00000 0.00000 -0.02392 -0.02580 -0.62152 D3 1.12071 0.00001 0.00000 -0.02709 -0.03116 1.08955 D4 -0.91331 0.00003 0.00000 -0.02097 -0.02152 -0.93483 D5 1.50634 -0.00002 0.00000 -0.02639 -0.02693 1.47941 D6 -3.06041 0.00000 0.00000 -0.02955 -0.03230 -3.09271 D7 1.06146 0.00001 0.00000 -0.02581 -0.02585 1.03562 D8 -2.80207 -0.00003 0.00000 -0.03123 -0.03126 -2.83333 D9 -1.08563 -0.00002 0.00000 -0.03440 -0.03663 -1.12226 D10 0.96466 -0.00004 0.00000 -0.16667 -0.16826 0.79639 D11 3.08761 -0.00006 0.00000 -0.16924 -0.17002 2.91758 D12 -1.05761 -0.00005 0.00000 -0.16506 -0.16568 -1.22329 D13 -1.08149 0.00003 0.00000 -0.15877 -0.15984 -1.24133 D14 1.04146 0.00001 0.00000 -0.16133 -0.16160 0.87987 D15 -3.10375 0.00003 0.00000 -0.15716 -0.15726 3.02217 D16 -3.12194 -0.00000 0.00000 -0.15829 -0.16021 3.00104 D17 -0.99899 -0.00003 0.00000 -0.16086 -0.16197 -1.16096 D18 1.13898 -0.00001 0.00000 -0.15668 -0.15763 0.98135 D19 -3.13974 -0.00007 0.00000 -0.00586 -0.00622 3.13722 D20 -0.88779 -0.00004 0.00000 0.00229 0.00193 -0.88586 D21 1.07227 -0.00006 0.00000 -0.00735 -0.00772 1.06454 D22 0.73239 -0.00003 0.00000 0.00119 0.00096 0.73335 D23 2.98434 0.00001 0.00000 0.00933 0.00911 2.99345 D24 -1.33879 -0.00001 0.00000 -0.00030 -0.00054 -1.33933 D25 -1.05494 -0.00004 0.00000 0.00255 0.00314 -1.05180 D26 1.19701 0.00000 0.00000 0.01069 0.01130 1.20831 D27 -3.12612 -0.00002 0.00000 0.00105 0.00164 -3.12448 D28 -0.53771 -0.00001 0.00000 0.07821 0.07801 -0.45970 D29 -2.75748 -0.00006 0.00000 0.07471 0.07387 -2.68361 D30 1.47118 -0.00004 0.00000 0.07447 0.07367 1.54485 D31 1.64228 -0.00027 0.00000 -0.02997 -0.03001 1.61227 D32 -0.53183 -0.00011 0.00000 -0.03511 -0.03510 -0.56693 D33 -2.58803 -0.00013 0.00000 -0.03091 -0.03089 -2.61891 D34 -0.99211 -0.00001 0.00000 -0.02721 -0.02891 -1.02103 D35 1.02793 0.00000 0.00000 -0.02764 -0.02934 0.99859 D36 -3.12596 0.00001 0.00000 -0.02645 -0.02815 3.12907 D37 1.12950 -0.00001 0.00000 -0.02892 -0.02935 1.10016 D38 -3.13364 -0.00000 0.00000 -0.02934 -0.02977 3.11977 D39 -1.00434 0.00001 0.00000 -0.02816 -0.02859 -1.03293 D40 -3.12193 -0.00004 0.00000 -0.03175 -0.02962 3.13163 D41 -1.10189 -0.00003 0.00000 -0.03218 -0.03005 -1.13194 D42 1.02741 -0.00002 0.00000 -0.03099 -0.02886 0.99855 D43 0.39038 0.00004 0.00000 0.19631 0.19173 0.58211 D44 -1.66117 0.00006 0.00000 0.19709 0.19502 -1.46615 D45 2.56009 0.00012 0.00000 0.20002 0.19767 2.75777 D46 1.01063 0.00000 0.00000 -0.10787 -0.10787 0.90276 D47 -3.13947 -0.00001 0.00000 -0.10804 -0.10804 3.03567 D48 -1.00564 -0.00000 0.00000 -0.10712 -0.10712 -1.11276 D49 -1.12635 0.00002 0.00000 -0.10632 -0.10632 -1.23267 D50 1.00674 0.00002 0.00000 -0.10649 -0.10649 0.90025 D51 3.14057 0.00002 0.00000 -0.10557 -0.10557 3.03500 D52 3.14133 0.00001 0.00000 -0.10503 -0.10503 3.03630 D53 -1.00877 0.00000 0.00000 -0.10520 -0.10520 -1.11397 D54 1.12506 0.00001 0.00000 -0.10428 -0.10428 1.02078 D55 -1.04202 -0.00000 0.00000 -0.01772 -0.01772 -1.05974 D56 1.04697 0.00000 0.00000 -0.01709 -0.01709 1.02987 D57 -3.13913 0.00000 0.00000 -0.01727 -0.01727 3.12679 D58 1.08855 -0.00000 0.00000 -0.01815 -0.01815 1.07040 D59 -3.10565 0.00000 0.00000 -0.01752 -0.01752 -3.12318 D60 -1.00856 0.00000 0.00000 -0.01770 -0.01770 -1.02626 D61 3.11037 -0.00001 0.00000 -0.01900 -0.01900 3.09136 D62 -1.08384 -0.00001 0.00000 -0.01838 -0.01838 -1.10222 D63 1.01326 -0.00001 0.00000 -0.01855 -0.01855 0.99470 D64 0.10193 -0.00004 0.00000 -0.18246 -0.17770 -0.07576 D65 1.15956 -0.00008 0.00000 -0.01333 -0.01332 1.14624 D66 -3.04412 -0.00003 0.00000 -0.00902 -0.00902 -3.05314 D67 -0.96051 -0.00007 0.00000 -0.01322 -0.01322 -0.97374 D68 3.07888 0.00006 0.00000 -0.02824 -0.02824 3.05064 D69 -1.09503 0.00007 0.00000 -0.02858 -0.02858 -1.12361 D70 0.96909 0.00004 0.00000 -0.03100 -0.03101 0.93809 D71 0.99939 -0.00000 0.00000 -0.03217 -0.03216 0.96723 D72 3.10866 0.00001 0.00000 -0.03251 -0.03250 3.07616 D73 -1.11040 -0.00002 0.00000 -0.03494 -0.03493 -1.14533 D74 -1.05200 -0.00004 0.00000 -0.03260 -0.03261 -1.08460 D75 1.05727 -0.00003 0.00000 -0.03294 -0.03295 1.02433 D76 3.12140 -0.00006 0.00000 -0.03537 -0.03537 3.08603 D77 1.03722 -0.00008 0.00000 -0.03350 -0.03351 1.00372 D78 -3.13661 -0.00006 0.00000 -0.03672 -0.03672 3.10985 D79 -1.02578 -0.00007 0.00000 -0.03620 -0.03621 -1.06199 D80 -3.14006 0.00000 0.00000 -0.03270 -0.03269 3.11043 D81 -1.03071 0.00002 0.00000 -0.03592 -0.03591 -1.06662 D82 1.08013 0.00001 0.00000 -0.03540 -0.03540 1.04473 D83 -1.08468 0.00005 0.00000 -0.02841 -0.02841 -1.11309 D84 1.02467 0.00006 0.00000 -0.03163 -0.03162 0.99304 D85 3.13550 0.00006 0.00000 -0.03111 -0.03111 3.10439 D86 -0.99263 0.00001 0.00000 0.02083 0.02082 -0.97181 D87 1.07776 0.00001 0.00000 0.01897 0.01896 1.09672 D88 -3.09809 0.00002 0.00000 0.02210 0.02210 -3.07599 D89 -3.13575 0.00001 0.00000 0.02400 0.02400 -3.11175 D90 -1.06536 0.00001 0.00000 0.02214 0.02214 -1.04322 D91 1.04197 0.00001 0.00000 0.02527 0.02528 1.06725 D92 1.09341 -0.00002 0.00000 0.01979 0.01979 1.11320 D93 -3.11939 -0.00002 0.00000 0.01793 0.01793 -3.10145 D94 -1.01205 -0.00002 0.00000 0.02106 0.02107 -0.99098 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.936918 0.001800 NO RMS Displacement 0.175584 0.001200 NO Predicted change in Energy=-2.488754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076525 -0.383853 0.273927 2 6 0 0.171114 -0.122735 1.759545 3 6 0 1.478279 0.140810 2.301790 4 1 0 1.495247 0.327768 3.379029 5 1 0 2.238640 -0.597025 2.021406 6 1 0 -0.624605 0.514245 2.142345 7 6 0 -1.334074 -0.518738 -0.302835 8 1 0 -1.963634 0.290796 0.096726 9 6 0 -1.369136 -0.468743 -1.835757 10 1 0 -0.935386 0.481754 -2.181257 11 1 0 -0.723606 -1.261896 -2.242529 12 6 0 -2.779702 -0.621133 -2.419013 13 1 0 -3.450919 0.101470 -1.932670 14 6 0 -2.832910 -0.423888 -3.937791 15 1 0 -2.496120 0.582101 -4.217680 16 1 0 -2.186410 -1.144159 -4.454711 17 1 0 -3.850910 -0.554099 -4.323431 18 1 0 -3.170331 -1.616803 -2.164882 19 1 0 -1.773515 -1.458042 0.052724 20 1 0 0.580152 0.491818 -0.168762 21 1 0 0.689073 -1.255343 0.008536 22 1 0 1.847552 1.197274 1.686880 23 8 0 2.347261 2.205440 0.828791 24 6 0 2.109677 3.487953 1.303553 25 6 0 2.896942 3.745026 2.615971 26 1 0 2.809383 4.779611 2.978122 27 1 0 2.536161 3.079143 3.410087 28 1 0 3.960126 3.523973 2.456519 29 6 0 2.578402 4.507059 0.235175 30 1 0 2.054621 4.319975 -0.711200 31 1 0 2.390768 5.549116 0.531288 32 1 0 3.653689 4.393138 0.047407 33 6 0 0.600035 3.727499 1.569805 34 1 0 0.030024 3.518660 0.655314 35 1 0 0.235094 3.051419 2.352853 36 1 0 0.377916 4.757388 1.884135 37 35 0 -0.798819 -2.030049 2.748406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511354 0.000000 3 C 2.520400 1.439503 0.000000 4 H 3.487240 2.139863 1.093474 0.000000 5 H 2.788166 2.137332 1.095977 1.803057 0.000000 6 H 2.188413 1.088782 2.141727 2.461287 3.073714 7 C 1.529914 2.583760 3.889525 4.719932 4.262923 8 H 2.156108 2.737356 4.090424 4.768516 4.706562 9 C 2.558888 3.926612 5.059509 6.002760 5.283012 10 H 2.793057 4.137592 5.102914 6.070295 5.375926 11 H 2.782754 4.256149 5.240870 6.249181 5.234319 12 C 3.932717 5.139655 6.402886 7.265873 6.700870 13 H 4.188971 5.177050 6.498400 7.261538 6.963742 14 C 5.119080 6.447828 7.605104 8.534272 7.827045 15 H 5.265558 6.583171 7.648142 8.585202 7.920510 16 H 5.297070 6.724448 7.793036 8.780015 7.862603 17 H 6.048919 7.305158 8.530926 9.417376 8.794397 18 H 4.243822 5.366434 6.682061 7.502261 6.915339 19 H 2.150689 2.911677 4.264832 4.993820 4.551313 20 H 1.102911 2.064789 2.652068 3.667579 2.955165 21 H 1.097789 2.148747 2.798411 3.810037 2.624154 22 H 2.762777 2.134982 1.276947 1.934820 1.866646 23 O 3.488346 3.319988 2.680961 3.279526 3.047612 24 C 4.492741 4.123472 3.549437 3.830391 4.149577 25 C 5.521554 4.808656 3.886088 3.771558 4.431735 26 H 6.437589 5.698982 4.873165 4.659033 5.490835 27 H 5.279929 4.309265 3.313795 2.941858 3.940960 28 H 5.925974 5.304797 4.198726 4.140336 4.487256 29 C 5.493807 5.436334 4.954321 5.340741 5.418278 30 H 5.197051 5.421240 5.184177 5.742873 5.628311 31 H 6.373546 6.213323 5.763427 6.014488 6.326029 32 H 5.972190 5.954230 5.281755 5.682060 5.549843 33 C 4.342417 3.878695 3.764499 3.953842 4.646556 34 H 3.921381 3.807753 4.027181 4.443792 4.866523 35 H 4.018479 3.229762 3.165400 3.171639 4.175547 36 H 5.395922 4.886092 4.764244 4.806732 5.670174 37 Br 3.098263 2.357215 3.177620 3.349586 3.436312 6 7 8 9 10 6 H 0.000000 7 C 2.747600 0.000000 8 H 2.455094 1.100609 0.000000 9 C 4.164840 1.534138 2.159819 0.000000 10 H 4.334879 2.165273 2.506584 1.100434 0.000000 11 H 4.731976 2.165033 3.069305 1.100574 1.757532 12 C 5.171027 2.564866 2.797593 1.533984 2.162034 13 H 4.976363 2.742637 2.523155 2.160638 2.556231 14 C 6.536418 3.932990 4.188525 2.561873 2.739744 15 H 6.630014 4.229446 4.356891 2.836886 2.567679 16 H 6.979304 4.284356 4.777479 2.825428 3.062229 17 H 7.304564 4.743512 4.879902 3.514969 3.763267 18 H 5.438225 2.836336 3.195297 2.161172 3.065809 19 H 3.094581 1.096276 1.759692 2.169929 3.075051 20 H 2.606368 2.168746 2.565490 2.738846 2.519344 21 H 3.067626 2.175468 3.071673 2.873392 3.232888 22 H 2.604906 4.126307 4.227934 5.052887 4.818630 23 O 3.662997 4.717409 4.773426 5.297422 4.775694 24 C 4.125871 5.522090 5.316964 6.132932 5.518473 25 C 4.802453 6.678368 6.473290 7.468142 6.953350 26 H 5.539327 7.483677 7.157764 8.257038 7.688567 27 H 4.263369 6.458271 6.245110 7.440277 7.075394 28 H 5.493353 7.210139 7.149335 7.922528 7.397979 29 C 5.462519 6.391835 6.198881 6.680601 5.864208 30 H 5.459354 5.921415 5.747469 5.993210 5.082632 31 H 6.085878 7.168617 6.841023 7.480268 6.640735 32 H 6.143156 7.009064 6.956002 7.239680 6.428490 33 C 3.486050 5.027732 4.533573 5.751864 5.192576 34 H 3.415598 4.367997 3.834814 4.905351 4.266257 35 H 2.687126 4.718155 4.188742 5.701715 5.341475 36 H 4.367607 5.962488 5.350527 6.648477 6.044272 37 Br 2.621276 3.446828 3.711404 4.876216 5.534381 11 12 13 14 15 11 H 0.000000 12 C 2.160846 0.000000 13 H 3.064803 1.099644 0.000000 14 C 2.832902 1.532457 2.162971 0.000000 15 H 3.231617 2.182520 2.522680 1.097169 0.000000 16 H 2.654695 2.183946 3.084034 1.097251 1.769767 17 H 3.822454 2.186043 2.511075 1.096356 1.771324 18 H 2.473550 1.099332 1.756449 2.163355 3.082810 19 H 2.531594 2.796839 3.031097 4.256289 4.787555 20 H 3.012608 4.194152 4.417384 5.166536 5.085798 21 H 2.657630 4.281077 4.769566 5.354361 5.602013 22 H 5.300814 6.447980 6.509664 7.494786 7.355933 23 O 5.557486 6.695035 6.758051 7.514509 7.180560 24 C 6.569875 7.392436 7.270601 8.197765 7.755086 25 C 7.860194 8.754353 8.617481 9.652090 9.262181 26 H 8.731381 9.462293 9.229966 10.331589 9.876590 27 H 7.837268 8.713717 8.559014 9.751383 9.473220 28 H 8.180644 9.293977 9.268339 10.130061 9.740773 29 C 7.093879 7.877331 7.775698 8.426754 7.809224 30 H 6.420342 7.120523 7.042638 7.536782 6.853929 31 H 7.986443 8.573798 8.359022 9.106935 8.432414 32 H 7.508923 8.521424 8.533146 9.008969 8.398519 33 C 6.417163 6.800286 6.467275 7.704073 7.278371 34 H 5.640848 5.872302 5.521940 6.696021 6.225019 35 H 6.375055 6.734044 6.376097 7.814257 7.531864 36 H 7.380684 7.577343 7.134813 8.429108 7.932544 37 Br 5.050262 5.710618 5.787010 7.170948 7.630891 16 17 18 19 20 16 H 0.000000 17 H 1.770865 0.000000 18 H 2.536693 2.500372 0.000000 19 H 4.537177 4.927819 2.625656 0.000000 20 H 5.357205 6.163564 4.743090 3.064435 0.000000 21 H 5.310493 6.314200 4.444029 2.471312 1.759508 22 H 7.711958 8.465436 6.923456 4.778420 2.355287 23 O 7.725890 8.519259 7.349520 5.568140 2.655991 24 C 8.548124 9.139460 8.122010 6.411444 3.672054 25 C 9.986948 10.591094 9.403061 7.446833 4.868841 26 H 10.737598 11.230345 10.154879 8.274613 5.766933 27 H 10.099208 10.667822 9.257226 7.101496 4.829946 28 H 10.360331 11.118033 9.931180 7.967016 5.245025 29 C 8.754126 9.366550 8.735553 7.386129 4.503146 30 H 7.864921 8.466410 8.041060 6.973068 4.138004 31 H 9.518964 9.988797 9.462851 8.165203 5.417072 32 H 9.221577 9.994918 9.358465 7.980657 4.971283 33 C 8.233597 8.536581 7.531607 5.901280 3.673233 34 H 7.264077 7.512451 6.675983 5.327610 3.184888 35 H 8.355207 8.617886 7.334790 5.446131 3.609593 36 H 9.032442 9.199388 8.343555 6.827467 4.738183 37 Br 7.388850 7.842484 5.471310 2.923000 4.095270 21 22 23 24 25 21 H 0.000000 22 H 3.189709 0.000000 23 O 3.924210 1.415071 0.000000 24 C 5.118011 2.337275 1.388049 0.000000 25 C 6.056161 2.907828 2.422082 1.551874 0.000000 26 H 7.052292 3.927539 3.385194 2.227589 1.099631 27 H 5.811200 2.642925 2.731689 2.187807 1.097353 28 H 6.287628 3.235559 2.643740 2.180547 1.097565 29 C 6.068460 3.687311 2.388149 1.549100 2.519991 30 H 5.785059 3.942705 2.632198 2.180486 3.479962 31 H 7.033470 4.535307 3.357167 2.218964 2.803009 32 H 6.379325 4.020391 2.665208 2.186603 2.755038 33 C 5.222471 2.823480 2.432810 1.551546 2.523995 34 H 4.862486 3.123518 2.669124 2.178558 3.480608 35 H 4.924441 2.545858 2.738556 2.192180 2.763286 36 H 6.306158 3.856572 3.391829 2.224307 2.811752 37 Br 3.212612 4.306475 5.614455 6.402756 6.857672 26 27 28 29 30 26 H 0.000000 27 H 1.775623 0.000000 28 H 1.781266 1.770548 0.000000 29 C 2.766116 3.481494 2.794635 0.000000 30 H 3.793683 4.330883 3.781403 1.097712 0.000000 31 H 2.598918 3.795971 3.204778 1.099442 1.779764 32 H 3.074298 3.779294 2.579373 1.097487 1.771400 33 C 2.823387 2.748743 3.481077 2.510556 2.769447 34 H 3.835397 3.750023 4.323201 2.765444 2.570692 35 H 3.163000 2.532473 3.756316 3.477721 3.782636 36 H 2.666333 3.130984 3.831600 2.761136 3.120646 37 Br 7.709952 6.137080 7.319830 7.775328 7.773917 31 32 33 34 35 31 H 0.000000 32 H 1.779156 0.000000 33 C 2.757451 3.476432 0.000000 34 H 3.116288 3.776931 1.097643 0.000000 35 H 3.768756 4.336137 1.097009 1.772570 0.000000 36 H 2.551196 3.773186 1.099460 1.779179 1.774944 37 Br 8.516620 8.269072 6.041129 5.988003 5.200649 36 37 36 H 0.000000 37 Br 6.942692 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.746047 0.106266 -0.665889 2 6 0 -0.038488 -1.072636 -0.038401 3 6 0 1.125106 -1.581539 -0.716069 4 1 0 1.604663 -2.431064 -0.222089 5 1 0 0.971658 -1.785224 -1.781964 6 1 0 0.051828 -1.001776 1.044312 7 6 0 -1.890769 0.719572 0.142879 8 1 0 -1.567934 0.837541 1.188441 9 6 0 -2.350883 2.080810 -0.394622 10 1 0 -1.502090 2.781167 -0.392997 11 1 0 -2.654250 1.974944 -1.447250 12 6 0 -3.510281 2.691396 0.402929 13 1 0 -3.249208 2.697574 1.471114 14 6 0 -3.870479 4.112952 -0.041887 15 1 0 -3.020840 4.794881 0.087976 16 1 0 -4.154548 4.137565 -1.101444 17 1 0 -4.710942 4.513253 0.537229 18 1 0 -4.393562 2.043521 0.310174 19 1 0 -2.731839 0.016528 0.155109 20 1 0 0.061439 0.846657 -0.793175 21 1 0 -1.082698 -0.155846 -1.677376 22 1 0 1.927559 -0.588231 -0.715274 23 8 0 2.699994 0.577167 -0.933491 24 6 0 3.630163 0.806746 0.070879 25 6 0 4.707552 -0.310013 0.090766 26 1 0 5.515536 -0.119704 0.811968 27 1 0 4.248867 -1.273609 0.346255 28 1 0 5.152464 -0.409788 -0.907606 29 6 0 4.326323 2.164100 -0.198680 30 1 0 3.575217 2.963084 -0.248036 31 1 0 5.057665 2.427906 0.578701 32 1 0 4.847550 2.138618 -1.164159 33 6 0 2.956896 0.878261 1.466906 34 1 0 2.171441 1.644901 1.454981 35 1 0 2.484833 -0.080062 1.716310 36 1 0 3.663833 1.124720 2.272083 37 35 0 -1.711461 -2.722582 0.149479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4067115 0.2623957 0.1687758 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1107.5125372759 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999848 0.001622 0.003458 0.016991 Ang= 2.00 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21789075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 4.63D-15 for 2693 2561. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2694. Iteration 1 A^-1*A deviation from orthogonality is 4.08D-15 for 2693 2561. Error on total polarization charges = 0.01076 SCF Done: E(RB3LYP) = -3080.64449156 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0068 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 0.000526682 0.000341779 -0.000060966 2 6 0.000903149 0.000103317 -0.000353858 3 6 -0.000503311 -0.000217937 0.000262137 4 1 0.000071943 0.000141145 -0.000103872 5 1 -0.000066198 -0.000104502 0.000050350 6 1 -0.000017501 -0.000150458 0.000157995 7 6 -0.000607932 -0.000173491 -0.000223136 8 1 -0.000118804 -0.000173562 -0.000263587 9 6 0.000709026 -0.000419666 -0.000078085 10 1 -0.000098509 0.000128609 0.000407437 11 1 0.000154435 0.000242507 -0.000211193 12 6 -0.000302249 -0.000097427 0.000116685 13 1 0.000007391 0.000175933 -0.000353582 14 6 -0.000002442 -0.000283658 0.000040483 15 1 0.000045229 -0.000030841 0.000031162 16 1 0.000040022 -0.000058341 0.000046797 17 1 -0.000002082 0.000003238 -0.000010262 18 1 -0.000106683 0.000143722 0.000257402 19 1 -0.000808957 0.000259593 0.000080834 20 1 -0.000331076 -0.000159510 -0.000398377 21 1 0.000150720 0.000164484 0.000032470 22 1 0.000880667 0.000170278 -0.000565009 23 8 -0.000158808 -0.000415608 0.000777492 24 6 0.000095709 0.000028728 -0.000038220 25 6 0.000043206 0.000123090 0.000079909 26 1 -0.000074729 0.000013843 -0.000002315 27 1 0.000043939 -0.000115411 0.000076720 28 1 -0.000145454 0.000423055 -0.000405690 29 6 0.000148217 -0.000014827 -0.000177140 30 1 -0.000058053 0.000002891 0.000297043 31 1 0.000182116 0.000030677 0.000047223 32 1 -0.000064969 -0.000267151 0.000168643 33 6 -0.000317950 0.000321826 -0.000094424 34 1 -0.000190772 0.000271127 0.000176495 35 1 -0.000035156 -0.000074487 0.000020802 36 1 0.000059574 -0.000023710 0.000183847 37 35 -0.000050391 -0.000309255 0.000027791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903149 RMS 0.000269473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001460265 RMS 0.000326475 Search for a saddle point. Step number 22 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03740 0.00108 0.00178 0.00244 0.00321 Eigenvalues --- 0.00347 0.00376 0.00389 0.00447 0.00700 Eigenvalues --- 0.00737 0.01236 0.01478 0.01727 0.02467 Eigenvalues --- 0.02920 0.03427 0.03582 0.03768 0.03979 Eigenvalues --- 0.04197 0.04257 0.04342 0.04368 0.04398 Eigenvalues --- 0.04516 0.04551 0.04604 0.04665 0.04690 Eigenvalues --- 0.04728 0.04741 0.04886 0.04907 0.04940 Eigenvalues --- 0.05218 0.05528 0.05888 0.06196 0.06431 Eigenvalues --- 0.06808 0.07104 0.07258 0.07629 0.08128 Eigenvalues --- 0.08524 0.09338 0.09798 0.10332 0.10970 Eigenvalues --- 0.11508 0.11652 0.11907 0.11962 0.12089 Eigenvalues --- 0.12446 0.12751 0.13105 0.13341 0.13803 Eigenvalues --- 0.13938 0.14284 0.14318 0.14713 0.15158 Eigenvalues --- 0.17044 0.17572 0.17994 0.19210 0.19466 Eigenvalues --- 0.22430 0.24186 0.24393 0.24982 0.25890 Eigenvalues --- 0.27463 0.31638 0.32453 0.32742 0.32826 Eigenvalues --- 0.32994 0.33039 0.33107 0.33279 0.33334 Eigenvalues --- 0.33387 0.33743 0.33905 0.33991 0.34032 Eigenvalues --- 0.34146 0.34227 0.34251 0.34356 0.34680 Eigenvalues --- 0.34807 0.34817 0.35190 0.35237 0.35407 Eigenvalues --- 0.35497 0.36405 0.39028 0.39556 0.40267 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 A70 1 -0.70960 0.44909 0.39586 -0.11724 0.11464 D20 A44 D22 A18 D2 1 0.11258 -0.10324 -0.08832 -0.07871 0.07312 RFO step: Lambda0=1.729453407D-05 Lambda=-7.58721690D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11527093 RMS(Int)= 0.00503202 Iteration 2 RMS(Cart)= 0.00828570 RMS(Int)= 0.00038141 Iteration 3 RMS(Cart)= 0.00004453 RMS(Int)= 0.00038092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85605 0.00070 0.00000 0.00115 0.00136 2.85741 R2 2.89112 0.00084 0.00000 0.00358 0.00311 2.89423 R3 2.08420 -0.00012 0.00000 -0.00046 -0.00046 2.08374 R4 2.07452 -0.00006 0.00000 -0.00006 -0.00006 2.07446 R5 2.72027 0.00028 0.00000 0.00239 0.00239 2.72266 R6 2.05750 -0.00001 0.00000 0.00020 0.00020 2.05770 R7 4.45449 0.00038 0.00000 -0.00976 -0.00959 4.44490 R8 2.06637 -0.00007 0.00000 0.00008 0.00008 2.06644 R9 2.07110 0.00000 0.00000 0.00026 0.00026 2.07135 R10 2.41308 0.00033 0.00000 -0.01084 -0.01084 2.40224 R11 2.07985 -0.00015 0.00000 -0.00037 -0.00037 2.07948 R12 2.89910 -0.00029 0.00000 -0.00059 -0.00059 2.89851 R13 2.07166 0.00005 0.00000 0.00076 0.00057 2.07223 R14 2.07952 -0.00006 0.00000 -0.00017 -0.00017 2.07935 R15 2.07978 -0.00001 0.00000 -0.00011 -0.00011 2.07967 R16 2.89881 0.00026 0.00000 0.00052 0.00052 2.89933 R17 2.07803 -0.00004 0.00000 -0.00027 -0.00027 2.07776 R18 2.89592 -0.00017 0.00000 -0.00038 -0.00038 2.89555 R19 2.07744 -0.00003 0.00000 0.00001 0.00001 2.07745 R20 2.07335 -0.00003 0.00000 0.00005 0.00005 2.07339 R21 2.07350 0.00005 0.00000 -0.00000 -0.00000 2.07350 R22 2.07181 0.00000 0.00000 -0.00000 -0.00000 2.07181 R23 5.52367 0.00000 0.00000 -0.05632 -0.05625 5.46742 R24 2.67410 -0.00053 0.00000 0.01027 0.01027 2.68437 R25 2.62303 0.00077 0.00000 -0.00168 -0.00168 2.62135 R26 2.93262 -0.00022 0.00000 0.00040 0.00040 2.93302 R27 2.92738 -0.00031 0.00000 0.00014 0.00014 2.92752 R28 2.93200 0.00057 0.00000 0.00169 0.00169 2.93368 R29 2.07800 0.00002 0.00000 0.00006 0.00006 2.07806 R30 2.07370 0.00010 0.00000 0.00029 0.00029 2.07399 R31 2.07410 -0.00016 0.00000 -0.00027 -0.00027 2.07383 R32 2.07438 -0.00022 0.00000 -0.00049 -0.00049 2.07389 R33 2.07764 -0.00000 0.00000 0.00019 0.00019 2.07783 R34 2.07395 -0.00005 0.00000 -0.00026 -0.00026 2.07369 R35 2.07424 -0.00010 0.00000 -0.00018 -0.00018 2.07407 R36 2.07305 0.00006 0.00000 0.00034 0.00034 2.07339 R37 2.07768 0.00002 0.00000 0.00008 0.00008 2.07775 A1 2.03030 0.00022 0.00000 0.00419 0.00274 2.03305 A2 1.80164 0.00049 0.00000 0.00766 0.00770 1.80933 A3 1.91757 -0.00036 0.00000 -0.00702 -0.00612 1.91146 A4 1.91740 -0.00025 0.00000 -0.00484 -0.00391 1.91349 A5 1.93193 -0.00006 0.00000 -0.00084 -0.00098 1.93096 A6 1.85299 -0.00002 0.00000 0.00114 0.00096 1.85395 A7 2.04737 0.00069 0.00000 0.00278 0.00263 2.05000 A8 1.98334 -0.00003 0.00000 0.00243 0.00243 1.98577 A9 1.82019 -0.00038 0.00000 -0.00208 -0.00217 1.81802 A10 2.00876 -0.00022 0.00000 -0.00079 -0.00071 2.00805 A11 1.94310 -0.00024 0.00000 -0.00805 -0.00740 1.93570 A12 1.59597 -0.00009 0.00000 0.00468 0.00411 1.60008 A13 2.00038 0.00017 0.00000 -0.00217 -0.00218 1.99820 A14 1.99366 -0.00066 0.00000 -0.00395 -0.00398 1.98967 A15 1.80562 0.00146 0.00000 0.00732 0.00732 1.81294 A16 1.93518 0.00010 0.00000 -0.00170 -0.00171 1.93347 A17 1.90546 -0.00101 0.00000 -0.00496 -0.00495 1.90052 A18 1.80612 -0.00004 0.00000 0.00699 0.00700 1.81312 A19 1.90254 0.00015 0.00000 0.00171 0.00157 1.90411 A20 1.97674 -0.00039 0.00000 -0.00593 -0.00461 1.97213 A21 1.89954 0.00025 0.00000 0.00649 0.00466 1.90421 A22 1.90255 0.00033 0.00000 0.00407 0.00365 1.90620 A23 1.85790 -0.00009 0.00000 -0.00239 -0.00168 1.85622 A24 1.92073 -0.00023 0.00000 -0.00373 -0.00340 1.91733 A25 1.91013 0.00002 0.00000 0.00116 0.00116 1.91129 A26 1.90966 -0.00007 0.00000 -0.00193 -0.00193 1.90773 A27 1.97981 -0.00013 0.00000 -0.00094 -0.00094 1.97886 A28 1.84964 -0.00002 0.00000 0.00052 0.00052 1.85016 A29 1.90591 0.00017 0.00000 0.00078 0.00078 1.90669 A30 1.90416 0.00004 0.00000 0.00052 0.00051 1.90467 A31 1.90482 0.00016 0.00000 0.00110 0.00110 1.90591 A32 1.97792 -0.00022 0.00000 -0.00082 -0.00082 1.97710 A33 1.90585 0.00006 0.00000 -0.00040 -0.00040 1.90546 A34 1.90980 0.00006 0.00000 0.00015 0.00015 1.90995 A35 1.85046 -0.00004 0.00000 0.00034 0.00034 1.85079 A36 1.91064 -0.00001 0.00000 -0.00029 -0.00029 1.91036 A37 1.93926 -0.00002 0.00000 0.00031 0.00031 1.93957 A38 1.94116 -0.00013 0.00000 -0.00132 -0.00132 1.93983 A39 1.94503 0.00005 0.00000 0.00049 0.00049 1.94552 A40 1.87637 0.00005 0.00000 0.00008 0.00008 1.87645 A41 1.87989 0.00002 0.00000 0.00003 0.00003 1.87991 A42 1.87907 0.00004 0.00000 0.00045 0.00045 1.87952 A43 1.91040 -0.00007 0.00000 0.04404 0.04168 1.95208 A44 1.97189 0.00125 0.00000 0.01619 0.01619 1.98808 A45 1.93423 0.00010 0.00000 0.00160 0.00160 1.93583 A46 1.89670 -0.00033 0.00000 -0.00264 -0.00265 1.89405 A47 1.94753 0.00044 0.00000 0.00444 0.00444 1.95197 A48 1.89735 -0.00027 0.00000 -0.00342 -0.00342 1.89393 A49 1.89958 -0.00024 0.00000 -0.00270 -0.00270 1.89688 A50 1.88724 0.00028 0.00000 0.00257 0.00256 1.88980 A51 1.97576 -0.00006 0.00000 -0.00060 -0.00061 1.97515 A52 1.92271 0.00020 0.00000 0.00051 0.00051 1.92322 A53 1.91260 -0.00047 0.00000 -0.00125 -0.00125 1.91135 A54 1.88221 0.00001 0.00000 0.00104 0.00104 1.88325 A55 1.89069 0.00009 0.00000 -0.00125 -0.00125 1.88944 A56 1.87695 0.00026 0.00000 0.00169 0.00169 1.87864 A57 1.91569 -0.00015 0.00000 -0.00014 -0.00014 1.91555 A58 1.96724 0.00021 0.00000 0.00326 0.00326 1.97050 A59 1.92428 -0.00047 0.00000 -0.00645 -0.00645 1.91782 A60 1.88841 0.00006 0.00000 0.00092 0.00092 1.88933 A61 1.87791 0.00025 0.00000 0.00113 0.00112 1.87903 A62 1.88775 0.00011 0.00000 0.00135 0.00136 1.88911 A63 1.91021 0.00048 0.00000 0.00512 0.00512 1.91533 A64 1.92946 -0.00005 0.00000 -0.00134 -0.00135 1.92812 A65 1.97170 -0.00018 0.00000 -0.00232 -0.00232 1.96938 A66 1.88040 -0.00012 0.00000 0.00033 0.00033 1.88073 A67 1.88757 -0.00015 0.00000 -0.00103 -0.00102 1.88654 A68 1.88180 0.00000 0.00000 -0.00074 -0.00074 1.88106 A69 1.15052 0.00040 0.00000 -0.00397 -0.00510 1.14543 A70 3.07996 0.00041 0.00000 -0.00388 -0.00388 3.07608 A71 3.32102 -0.00121 0.00000 -0.01305 -0.01304 3.30798 D1 -3.03576 -0.00054 0.00000 0.00385 0.00326 -3.03250 D2 -0.62152 -0.00008 0.00000 0.00905 0.00846 -0.61306 D3 1.08955 -0.00037 0.00000 0.01415 0.01287 1.10242 D4 -0.93483 -0.00038 0.00000 0.00561 0.00544 -0.92939 D5 1.47941 0.00008 0.00000 0.01080 0.01063 1.49004 D6 -3.09271 -0.00021 0.00000 0.01591 0.01505 -3.07766 D7 1.03562 -0.00031 0.00000 0.00781 0.00779 1.04340 D8 -2.83333 0.00015 0.00000 0.01301 0.01298 -2.82035 D9 -1.12226 -0.00014 0.00000 0.01811 0.01740 -1.10486 D10 0.79639 0.00040 0.00000 0.09518 0.09465 0.89105 D11 2.91758 0.00066 0.00000 0.09763 0.09735 3.01494 D12 -1.22329 0.00029 0.00000 0.09355 0.09324 -1.13006 D13 -1.24133 -0.00019 0.00000 0.08610 0.08578 -1.15554 D14 0.87987 0.00007 0.00000 0.08855 0.08848 0.96835 D15 3.02217 -0.00030 0.00000 0.08447 0.08436 3.10654 D16 3.00104 0.00002 0.00000 0.08814 0.08755 3.08859 D17 -1.16096 0.00028 0.00000 0.09059 0.09025 -1.07070 D18 0.98135 -0.00009 0.00000 0.08651 0.08614 1.06749 D19 3.13722 0.00051 0.00000 0.00902 0.00889 -3.13707 D20 -0.88586 0.00020 0.00000 0.00064 0.00053 -0.88533 D21 1.06454 0.00071 0.00000 0.01141 0.01129 1.07583 D22 0.73335 -0.00004 0.00000 0.00241 0.00233 0.73568 D23 2.99345 -0.00035 0.00000 -0.00597 -0.00604 2.98742 D24 -1.33933 0.00016 0.00000 0.00480 0.00472 -1.33461 D25 -1.05180 0.00031 0.00000 0.00168 0.00187 -1.04993 D26 1.20831 -0.00001 0.00000 -0.00670 -0.00650 1.20181 D27 -3.12448 0.00051 0.00000 0.00407 0.00426 -3.12022 D28 -0.45970 0.00008 0.00000 -0.03984 -0.03994 -0.49964 D29 -2.68361 -0.00036 0.00000 -0.03687 -0.03717 -2.72078 D30 1.54485 -0.00003 0.00000 -0.03625 -0.03652 1.50833 D31 1.61227 0.00066 0.00000 0.01835 0.01832 1.63058 D32 -0.56693 0.00038 0.00000 0.02290 0.02290 -0.54403 D33 -2.61891 0.00059 0.00000 0.01986 0.01989 -2.59902 D34 -1.02103 -0.00007 0.00000 0.01138 0.01085 -1.01018 D35 0.99859 -0.00013 0.00000 0.01156 0.01104 1.00962 D36 3.12907 -0.00022 0.00000 0.01017 0.00964 3.13871 D37 1.10016 0.00008 0.00000 0.01251 0.01238 1.11254 D38 3.11977 0.00003 0.00000 0.01270 0.01257 3.13234 D39 -1.03293 -0.00006 0.00000 0.01130 0.01117 -1.02176 D40 3.13163 0.00004 0.00000 0.00987 0.01053 -3.14102 D41 -1.13194 -0.00002 0.00000 0.01006 0.01072 -1.12122 D42 0.99855 -0.00011 0.00000 0.00866 0.00932 1.00787 D43 0.58211 -0.00035 0.00000 -0.10203 -0.10336 0.47875 D44 -1.46615 -0.00060 0.00000 -0.10606 -0.10668 -1.57283 D45 2.75777 -0.00082 0.00000 -0.10756 -0.10826 2.64950 D46 0.90276 0.00037 0.00000 0.07987 0.07987 0.98263 D47 3.03567 0.00041 0.00000 0.08030 0.08030 3.11597 D48 -1.11276 0.00029 0.00000 0.07908 0.07908 -1.03368 D49 -1.23267 0.00031 0.00000 0.07845 0.07845 -1.15422 D50 0.90025 0.00035 0.00000 0.07888 0.07888 0.97913 D51 3.03500 0.00023 0.00000 0.07766 0.07766 3.11266 D52 3.03630 0.00022 0.00000 0.07712 0.07712 3.11342 D53 -1.11397 0.00026 0.00000 0.07755 0.07755 -1.03642 D54 1.02078 0.00014 0.00000 0.07633 0.07633 1.09711 D55 -1.05974 -0.00001 0.00000 0.00987 0.00987 -1.04987 D56 1.02987 -0.00005 0.00000 0.00930 0.00930 1.03917 D57 3.12679 -0.00006 0.00000 0.00930 0.00930 3.13609 D58 1.07040 0.00008 0.00000 0.01083 0.01083 1.08122 D59 -3.12318 0.00004 0.00000 0.01025 0.01025 -3.11292 D60 -1.02626 0.00003 0.00000 0.01025 0.01025 -1.01601 D61 3.09136 0.00006 0.00000 0.01116 0.01116 3.10252 D62 -1.10222 0.00002 0.00000 0.01058 0.01058 -1.09163 D63 0.99470 0.00001 0.00000 0.01058 0.01058 1.00528 D64 -0.07576 0.00022 0.00000 0.09275 0.09404 0.01828 D65 1.14624 0.00047 0.00000 0.02014 0.02015 1.16639 D66 -3.05314 -0.00001 0.00000 0.01525 0.01526 -3.03788 D67 -0.97374 0.00040 0.00000 0.01943 0.01942 -0.95431 D68 3.05064 -0.00032 0.00000 0.02256 0.02255 3.07320 D69 -1.12361 -0.00020 0.00000 0.02384 0.02384 -1.09977 D70 0.93809 -0.00005 0.00000 0.02545 0.02545 0.96354 D71 0.96723 0.00020 0.00000 0.02698 0.02698 0.99421 D72 3.07616 0.00031 0.00000 0.02827 0.02827 3.10443 D73 -1.14533 0.00046 0.00000 0.02988 0.02988 -1.11545 D74 -1.08460 0.00015 0.00000 0.02734 0.02734 -1.05726 D75 1.02433 0.00026 0.00000 0.02863 0.02863 1.05295 D76 3.08603 0.00041 0.00000 0.03024 0.03024 3.11626 D77 1.00372 0.00027 0.00000 0.02665 0.02665 1.03036 D78 3.10985 0.00038 0.00000 0.02990 0.02990 3.13975 D79 -1.06199 0.00034 0.00000 0.02927 0.02926 -1.03273 D80 3.11043 0.00003 0.00000 0.02499 0.02500 3.13543 D81 -1.06662 0.00015 0.00000 0.02824 0.02824 -1.03837 D82 1.04473 0.00010 0.00000 0.02761 0.02761 1.07234 D83 -1.11309 -0.00024 0.00000 0.02132 0.02132 -1.09177 D84 0.99304 -0.00013 0.00000 0.02456 0.02457 1.01761 D85 3.10439 -0.00017 0.00000 0.02394 0.02393 3.12832 D86 -0.97181 -0.00005 0.00000 -0.02139 -0.02139 -0.99320 D87 1.09672 0.00008 0.00000 -0.01863 -0.01863 1.07809 D88 -3.07599 -0.00008 0.00000 -0.02214 -0.02214 -3.09814 D89 -3.11175 -0.00031 0.00000 -0.02447 -0.02447 -3.13622 D90 -1.04322 -0.00018 0.00000 -0.02171 -0.02171 -1.06493 D91 1.06725 -0.00034 0.00000 -0.02522 -0.02522 1.04203 D92 1.11320 -0.00001 0.00000 -0.02034 -0.02033 1.09287 D93 -3.10145 0.00012 0.00000 -0.01758 -0.01758 -3.11903 D94 -0.99098 -0.00004 0.00000 -0.02109 -0.02108 -1.01207 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.630382 0.001800 NO RMS Displacement 0.117598 0.001200 NO Predicted change in Energy=-4.478927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048011 -0.334247 0.220946 2 6 0 0.162637 -0.104460 1.711057 3 6 0 1.477658 0.140906 2.246151 4 1 0 1.505010 0.296045 3.328260 5 1 0 2.228347 -0.596780 1.939968 6 1 0 -0.626415 0.524553 2.120229 7 6 0 -1.370447 -0.445414 -0.345885 8 1 0 -1.963975 0.415114 -0.002185 9 6 0 -1.400721 -0.499785 -1.878447 10 1 0 -0.914443 0.398443 -2.287683 11 1 0 -0.799677 -1.354409 -2.224127 12 6 0 -2.817543 -0.615267 -2.455712 13 1 0 -3.427312 0.222405 -2.087758 14 6 0 -2.847701 -0.633444 -3.987564 15 1 0 -2.416157 0.285992 -4.402582 16 1 0 -2.270369 -1.477743 -4.384814 17 1 0 -3.872196 -0.722199 -4.367728 18 1 0 -3.291530 -1.528807 -2.069285 19 1 0 -1.853360 -1.338666 0.068095 20 1 0 0.554634 0.541546 -0.217458 21 1 0 0.647544 -1.209074 -0.062445 22 1 0 1.847479 1.210663 1.667505 23 8 0 2.334358 2.259210 0.842072 24 6 0 2.130490 3.527545 1.365500 25 6 0 2.978742 3.740718 2.647687 26 1 0 2.897873 4.758699 3.055646 27 1 0 2.665664 3.037796 3.430251 28 1 0 4.034976 3.542235 2.425623 29 6 0 2.566423 4.572271 0.307929 30 1 0 1.982541 4.435477 -0.611187 31 1 0 2.432621 5.608700 0.649837 32 1 0 3.624391 4.428009 0.054818 33 6 0 0.637422 3.777103 1.709789 34 1 0 0.020279 3.625400 0.814952 35 1 0 0.296571 3.068916 2.475372 36 1 0 0.450193 4.793352 2.085400 37 35 0 -0.785414 -2.033870 2.665591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512075 0.000000 3 C 2.524107 1.440767 0.000000 4 H 3.489342 2.139559 1.093515 0.000000 5 H 2.788876 2.135870 1.096113 1.802140 0.000000 6 H 2.190813 1.088889 2.142466 2.460594 3.072385 7 C 1.531560 2.587973 3.895397 4.724124 4.266070 8 H 2.158567 2.779862 4.120077 4.810394 4.729847 9 C 2.556106 3.935087 5.070292 6.015514 5.268761 10 H 2.785027 4.171683 5.132653 6.115803 5.361030 11 H 2.781670 4.239586 5.235036 6.234146 5.204097 12 C 3.931268 5.148238 6.413116 7.278000 6.692037 13 H 4.209257 5.236942 6.545849 7.325740 6.991432 14 C 5.117248 6.466548 7.626765 8.563370 7.804053 15 H 5.275778 6.646745 7.706393 8.668424 7.910667 16 H 5.281618 6.705599 7.787003 8.768769 7.811364 17 H 6.047682 7.322097 8.550396 9.443483 8.776069 18 H 4.221927 5.315169 6.645004 7.447843 6.885625 19 H 2.155791 2.878686 4.246027 4.957782 4.551334 20 H 1.102669 2.071269 2.661175 3.679076 2.958309 21 H 1.097759 2.144905 2.800205 3.807559 2.623643 22 H 2.778014 2.137788 1.271212 1.926634 1.867123 23 O 3.512719 3.325423 2.681899 3.274593 3.061583 24 C 4.534331 4.145276 3.559643 3.832263 4.165290 25 C 5.575266 4.857275 3.920858 3.807997 4.458458 26 H 6.488091 5.739316 4.898602 4.682912 5.511275 27 H 5.340638 4.369730 3.347450 2.979046 3.952509 28 H 5.981939 5.366936 4.259240 4.213458 4.542159 29 C 5.515784 5.442312 4.957732 5.341826 5.431108 30 H 5.213935 5.414415 5.182917 5.734298 5.647338 31 H 6.417860 6.238526 5.775547 6.021521 6.341463 32 H 5.957951 5.938868 5.271590 5.681578 5.545380 33 C 4.412171 3.910492 3.770359 3.935723 4.659922 34 H 4.004050 3.838636 4.039057 4.427838 4.895716 35 H 4.089710 3.266868 3.165557 3.142699 4.178007 36 H 5.470850 4.920506 4.767261 4.783629 5.677720 37 Br 3.091861 2.352140 3.166556 3.333718 3.416799 6 7 8 9 10 6 H 0.000000 7 C 2.752478 0.000000 8 H 2.511112 1.100414 0.000000 9 C 4.199789 1.533826 2.162095 0.000000 10 H 4.419112 2.165783 2.515014 1.100342 0.000000 11 H 4.736448 2.163295 3.069825 1.100514 1.757754 12 C 5.199949 2.564042 2.794648 1.534261 2.162783 13 H 5.063938 2.776833 2.555016 2.161583 2.526949 14 C 6.601530 3.934395 4.214699 2.561248 2.773422 15 H 6.768098 4.252677 4.425453 2.831928 2.596264 16 H 7.001954 4.264799 4.783745 2.827466 3.123550 17 H 7.360915 4.744532 4.898240 3.514850 3.785594 18 H 5.373188 2.799002 3.132752 2.161126 3.067985 19 H 3.031210 1.096579 1.758670 2.167402 3.073891 20 H 2.619150 2.167145 2.530952 2.768875 2.542538 21 H 3.064718 2.176190 3.075979 2.827781 3.158417 22 H 2.606886 4.141421 4.236501 5.103941 4.891976 23 O 3.661816 4.738334 4.752802 5.381830 4.879809 24 C 4.145854 5.565051 5.321883 6.261951 5.692860 25 C 4.859947 6.737998 6.520116 7.592592 7.119381 26 H 5.587808 7.541336 7.201015 8.394929 7.880149 27 H 4.343999 6.533156 6.331953 7.565199 7.244178 28 H 5.561316 7.266443 7.187527 8.025568 7.522994 29 C 5.464674 6.411206 6.156511 6.800310 6.022829 30 H 5.437151 5.927563 5.666497 6.116308 5.244121 31 H 6.112962 7.218523 6.835827 7.642010 6.854097 32 H 6.129621 6.989937 6.880147 7.298796 6.505823 33 C 3.513521 5.107541 4.582695 5.943167 5.459251 34 H 3.425962 4.455691 3.861465 5.127455 4.573107 35 H 2.729801 4.805096 4.276800 5.879810 5.593271 36 H 4.402606 6.055620 5.418043 6.866969 6.348332 37 Br 2.620730 3.454626 3.808353 4.835318 5.519757 11 12 13 14 15 11 H 0.000000 12 C 2.161422 0.000000 13 H 3.067475 1.099501 0.000000 14 C 2.797124 1.532257 2.162797 0.000000 15 H 3.170109 2.182586 2.526834 1.097193 0.000000 16 H 2.616623 2.182819 3.083097 1.097251 1.769839 17 H 3.799353 2.186214 2.507680 1.096354 1.771359 18 H 2.502743 1.099339 1.756565 2.162974 3.082864 19 H 2.522851 2.796884 3.092243 4.234905 4.789907 20 H 3.074983 4.209462 4.410869 5.212502 5.138694 21 H 2.605463 4.252900 4.770270 5.287215 5.518902 22 H 5.360208 6.488248 6.549967 7.577945 7.475264 23 O 5.681724 6.758704 6.777118 7.651573 7.346250 24 C 6.730882 7.499839 7.330628 8.411392 8.028104 25 C 7.998209 8.866578 8.708645 9.854303 9.526089 26 H 8.883578 9.587521 9.329551 10.568520 10.191623 27 H 7.954372 8.834873 8.689028 9.944806 9.733992 28 H 8.304888 9.384523 9.331539 10.292546 9.942063 29 C 7.271002 7.970906 7.783669 8.652367 8.086235 30 H 6.623073 7.207849 7.014040 7.773360 7.137328 31 H 8.197091 8.714724 8.416972 9.399556 8.795954 32 H 7.629045 8.557798 8.485533 9.156808 8.573969 33 C 6.623697 6.970014 6.601463 8.003677 7.672893 34 H 5.891250 6.060836 5.647299 7.030449 6.656616 35 H 6.546209 6.898297 6.541566 8.084767 7.899988 36 H 7.611121 7.781578 7.303688 8.786758 8.403938 37 Br 4.936721 5.689440 5.887675 7.104836 7.615783 16 17 18 19 20 16 H 0.000000 17 H 1.771155 0.000000 18 H 2.531216 2.504122 0.000000 19 H 4.474554 4.912459 2.583192 0.000000 20 H 5.424483 6.198275 4.744323 3.068416 0.000000 21 H 5.221999 6.261035 4.432374 2.507659 1.759924 22 H 7.798382 8.536666 6.919372 4.770053 2.381649 23 O 7.904977 8.634357 7.380765 5.575010 2.690798 24 C 8.802646 9.325367 8.170848 6.421397 3.728977 25 C 10.209876 10.773534 9.451668 7.470184 4.931537 26 H 10.998380 11.444673 10.203252 8.287191 5.829954 27 H 10.287358 10.848485 9.305209 7.132958 4.898315 28 H 10.551758 11.263142 9.979847 8.003352 5.301207 29 C 9.056437 9.557666 8.785779 7.384523 4.535424 30 H 8.203272 8.659744 8.094107 6.965364 4.166130 31 H 9.883496 10.247290 9.544817 8.183762 5.473124 32 H 9.451795 10.113475 9.371523 7.953646 4.960055 33 C 8.556450 8.804350 7.607283 5.922014 3.766958 34 H 7.637192 7.804687 6.771466 5.358197 3.295689 35 H 8.621104 8.864490 7.393743 5.462963 3.702098 36 H 9.412319 9.526133 8.439881 6.854015 4.836520 37 Br 7.226519 7.792064 5.380962 2.893234 4.091512 21 22 23 24 25 21 H 0.000000 22 H 3.207444 0.000000 23 O 3.961374 1.420507 0.000000 24 C 5.164661 2.353560 1.387160 0.000000 25 C 6.105714 2.939675 2.422879 1.552088 0.000000 26 H 7.099351 3.952065 3.385986 2.227377 1.099662 27 H 5.857272 2.667417 2.722981 2.188483 1.097508 28 H 6.343510 3.285744 2.654409 2.179711 1.097423 29 C 6.102723 3.696719 2.385250 1.549176 2.517133 30 H 5.826173 3.950962 2.640431 2.180257 3.477839 31 H 7.083494 4.552007 3.356441 2.221410 2.789088 32 H 6.375899 4.013663 2.643416 2.181849 2.759022 33 C 5.291775 2.837717 2.436498 1.552439 2.522451 34 H 4.953325 3.145864 2.687410 2.183042 3.482057 35 H 4.986471 2.551679 2.734203 2.192126 2.770389 36 H 6.378190 3.868165 3.393791 2.223493 2.796027 37 Br 3.189959 4.295963 5.611482 6.412649 6.893117 26 27 28 29 30 26 H 0.000000 27 H 1.776445 0.000000 28 H 1.780370 1.771653 0.000000 29 C 2.773908 3.480425 2.775293 0.000000 30 H 3.793147 4.330518 3.772610 1.097453 0.000000 31 H 2.593622 3.794016 3.160892 1.099540 1.780226 32 H 3.105182 3.774308 2.563960 1.097349 1.771805 33 C 2.807935 2.760494 3.480080 2.513672 2.762197 34 H 3.819113 3.766050 4.326543 2.763419 2.557453 35 H 3.155766 2.554479 3.768578 3.479959 3.773172 36 H 2.633195 3.130321 3.812049 2.772492 3.122138 37 Br 7.736779 6.181945 7.374734 7.773962 7.762171 31 32 33 34 35 31 H 0.000000 32 H 1.779998 0.000000 33 C 2.775065 3.476291 0.000000 34 H 3.127321 3.769829 1.097549 0.000000 35 H 3.787584 4.333660 1.097189 1.772853 0.000000 36 H 2.579856 3.785799 1.099500 1.778476 1.774643 37 Br 8.533926 8.247327 6.058500 6.008440 5.219703 36 37 36 H 0.000000 37 Br 6.962349 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.752068 0.134194 -0.625083 2 6 0 -0.010643 -1.041864 -0.030484 3 6 0 1.150952 -1.520299 -0.735896 4 1 0 1.646812 -2.374183 -0.266023 5 1 0 0.978938 -1.708783 -1.801892 6 1 0 0.095346 -0.992140 1.052093 7 6 0 -1.891873 0.718380 0.214708 8 1 0 -1.523238 0.919285 1.231889 9 6 0 -2.470873 2.009746 -0.376694 10 1 0 -1.671230 2.758974 -0.476602 11 1 0 -2.831369 1.812689 -1.397645 12 6 0 -3.616311 2.600545 0.455702 13 1 0 -3.265677 2.770924 1.483773 14 6 0 -4.169146 3.909445 -0.117853 15 1 0 -3.389797 4.680197 -0.166732 16 1 0 -4.554322 3.764395 -1.134986 17 1 0 -4.988475 4.302041 0.495792 18 1 0 -4.427138 1.861882 0.529744 19 1 0 -2.684290 -0.032788 0.316229 20 1 0 0.034065 0.895001 -0.763090 21 1 0 -1.106717 -0.126296 -1.630788 22 1 0 1.944225 -0.527023 -0.725875 23 8 0 2.709935 0.654760 -0.912732 24 6 0 3.669319 0.863830 0.067107 25 6 0 4.776759 -0.221472 -0.001251 26 1 0 5.593247 -0.052194 0.715651 27 1 0 4.349605 -1.211881 0.201610 28 1 0 5.205356 -0.244716 -1.011252 29 6 0 4.322128 2.248449 -0.170840 30 1 0 3.554501 3.031850 -0.132969 31 1 0 5.096939 2.489397 0.571185 32 1 0 4.779946 2.278864 -1.167661 33 6 0 3.051655 0.855051 1.491355 34 1 0 2.261301 1.613734 1.557343 35 1 0 2.597977 -0.120420 1.706891 36 1 0 3.790850 1.062730 2.278349 37 35 0 -1.643593 -2.726447 0.137491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4159938 0.2545148 0.1670906 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.4646455219 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999905 -0.001932 -0.002429 -0.013424 Ang= -1.58 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21821427. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 663. Iteration 1 A*A^-1 deviation from orthogonality is 5.78D-15 for 2349 1012. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 663. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2104 443. Error on total polarization charges = 0.01068 SCF Done: E(RB3LYP) = -3080.64491949 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0068 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 -0.000046944 -0.000198002 -0.000031131 2 6 -0.000051851 -0.000041790 0.000001194 3 6 0.000041757 -0.000032025 -0.000033494 4 1 -0.000019243 0.000047904 -0.000004684 5 1 0.000026651 0.000011581 0.000023363 6 1 -0.000013581 -0.000001202 0.000007131 7 6 0.000012596 -0.000162894 0.000131457 8 1 0.000029223 0.000117759 -0.000158652 9 6 0.000057585 -0.000115863 0.000038762 10 1 -0.000068071 0.000082128 0.000061777 11 1 0.000025524 0.000050414 -0.000116433 12 6 0.000013319 -0.000033282 -0.000024786 13 1 0.000044936 0.000061548 -0.000073589 14 6 0.000036237 -0.000087351 0.000000535 15 1 0.000011381 -0.000005222 -0.000006269 16 1 -0.000006050 -0.000007325 -0.000002592 17 1 0.000005085 0.000013919 -0.000000302 18 1 -0.000000645 0.000029881 0.000104080 19 1 -0.000047419 0.000109345 0.000200536 20 1 -0.000021718 0.000173872 0.000203952 21 1 0.000064620 0.000073485 -0.000189438 22 1 0.000012332 0.000017758 0.000017280 23 8 -0.000173873 -0.000017665 -0.000271847 24 6 0.000010217 -0.000006635 0.000110538 25 6 -0.000013680 -0.000054825 0.000043274 26 1 -0.000034791 -0.000010031 0.000027544 27 1 0.000010709 -0.000019737 -0.000022326 28 1 0.000058240 0.000065742 0.000072943 29 6 -0.000033491 -0.000005035 0.000030242 30 1 -0.000029150 0.000054554 -0.000028004 31 1 0.000016445 0.000005806 0.000016126 32 1 -0.000026449 -0.000005407 -0.000032559 33 6 0.000028733 -0.000016484 -0.000008124 34 1 0.000052093 -0.000056633 0.000032918 35 1 -0.000009158 -0.000013558 -0.000038098 36 1 -0.000001690 -0.000013104 0.000024297 37 35 0.000040124 -0.000011623 -0.000105621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271847 RMS 0.000071464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000670947 RMS 0.000074215 Search for a saddle point. Step number 23 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 13 14 16 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03737 0.00019 0.00191 0.00237 0.00340 Eigenvalues --- 0.00353 0.00367 0.00435 0.00510 0.00630 Eigenvalues --- 0.00699 0.01130 0.01455 0.01735 0.02457 Eigenvalues --- 0.02893 0.03417 0.03529 0.03779 0.03981 Eigenvalues --- 0.04196 0.04259 0.04343 0.04368 0.04397 Eigenvalues --- 0.04524 0.04551 0.04602 0.04665 0.04693 Eigenvalues --- 0.04729 0.04741 0.04887 0.04907 0.04940 Eigenvalues --- 0.05227 0.05537 0.05869 0.06131 0.06415 Eigenvalues --- 0.06809 0.07104 0.07256 0.07618 0.08086 Eigenvalues --- 0.08541 0.09095 0.09805 0.10332 0.10980 Eigenvalues --- 0.11501 0.11654 0.11914 0.11963 0.12111 Eigenvalues --- 0.12441 0.12679 0.13109 0.13321 0.13803 Eigenvalues --- 0.13954 0.14285 0.14318 0.14708 0.15158 Eigenvalues --- 0.17044 0.17572 0.17975 0.19280 0.19493 Eigenvalues --- 0.22433 0.24187 0.24388 0.24984 0.25886 Eigenvalues --- 0.27509 0.31656 0.32558 0.32741 0.32826 Eigenvalues --- 0.32994 0.33039 0.33107 0.33276 0.33332 Eigenvalues --- 0.33390 0.33748 0.33904 0.33990 0.34035 Eigenvalues --- 0.34146 0.34227 0.34252 0.34356 0.34681 Eigenvalues --- 0.34808 0.34818 0.35191 0.35238 0.35408 Eigenvalues --- 0.35499 0.36411 0.39030 0.39567 0.40252 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 A70 1 -0.70993 0.44929 0.39589 -0.11724 0.11239 D20 A44 D22 A18 A43 1 0.11149 -0.09924 -0.08875 -0.07887 0.07234 RFO step: Lambda0=3.506267842D-08 Lambda=-3.72822015D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16652924 RMS(Int)= 0.01221413 Iteration 2 RMS(Cart)= 0.02197269 RMS(Int)= 0.00108804 Iteration 3 RMS(Cart)= 0.00027298 RMS(Int)= 0.00108286 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00108286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85741 -0.00014 0.00000 0.00048 0.00081 2.85822 R2 2.89423 -0.00013 0.00000 -0.00185 -0.00304 2.89119 R3 2.08374 0.00004 0.00000 -0.00037 -0.00037 2.08337 R4 2.07446 0.00002 0.00000 0.00018 0.00018 2.07464 R5 2.72266 -0.00006 0.00000 0.00084 0.00084 2.72350 R6 2.05770 0.00002 0.00000 0.00045 0.00045 2.05816 R7 4.44490 -0.00003 0.00000 -0.01475 -0.01444 4.43046 R8 2.06644 0.00001 0.00000 0.00012 0.00012 2.06656 R9 2.07135 -0.00000 0.00000 -0.00002 -0.00002 2.07133 R10 2.40224 -0.00005 0.00000 0.00549 0.00549 2.40773 R11 2.07948 0.00003 0.00000 0.00040 0.00040 2.07988 R12 2.89851 0.00000 0.00000 0.00041 0.00041 2.89892 R13 2.07223 -0.00001 0.00000 0.00031 -0.00026 2.07198 R14 2.07935 0.00001 0.00000 0.00028 0.00028 2.07963 R15 2.07967 0.00001 0.00000 -0.00003 -0.00003 2.07964 R16 2.89933 -0.00009 0.00000 -0.00080 -0.00080 2.89853 R17 2.07776 -0.00000 0.00000 -0.00023 -0.00023 2.07752 R18 2.89555 0.00001 0.00000 0.00011 0.00011 2.89566 R19 2.07745 0.00001 0.00000 0.00024 0.00024 2.07769 R20 2.07339 -0.00000 0.00000 0.00015 0.00015 2.07355 R21 2.07350 0.00001 0.00000 -0.00004 -0.00004 2.07346 R22 2.07181 -0.00001 0.00000 -0.00005 -0.00005 2.07176 R23 5.46742 -0.00005 0.00000 -0.05251 -0.05209 5.41533 R24 2.68437 -0.00003 0.00000 -0.00008 -0.00008 2.68429 R25 2.62135 -0.00005 0.00000 0.00108 0.00108 2.62243 R26 2.93302 0.00011 0.00000 0.00098 0.00098 2.93401 R27 2.92752 0.00003 0.00000 -0.00138 -0.00138 2.92614 R28 2.93368 -0.00011 0.00000 -0.00172 -0.00172 2.93196 R29 2.07806 0.00000 0.00000 -0.00009 -0.00009 2.07797 R30 2.07399 -0.00001 0.00000 -0.00122 -0.00122 2.07277 R31 2.07383 0.00003 0.00000 0.00178 0.00178 2.07561 R32 2.07389 0.00003 0.00000 0.00162 0.00162 2.07550 R33 2.07783 -0.00000 0.00000 -0.00022 -0.00022 2.07761 R34 2.07369 -0.00000 0.00000 -0.00036 -0.00036 2.07333 R35 2.07407 -0.00005 0.00000 -0.00129 -0.00129 2.07278 R36 2.07339 -0.00002 0.00000 -0.00034 -0.00034 2.07305 R37 2.07775 -0.00000 0.00000 0.00012 0.00012 2.07788 A1 2.03305 0.00001 0.00000 0.00107 -0.00318 2.02986 A2 1.80933 -0.00010 0.00000 -0.00532 -0.00506 1.80427 A3 1.91146 0.00005 0.00000 0.00162 0.00408 1.91553 A4 1.91349 0.00006 0.00000 -0.00163 0.00100 1.91449 A5 1.93096 -0.00003 0.00000 0.00022 0.00001 1.93097 A6 1.85395 0.00001 0.00000 0.00405 0.00347 1.85742 A7 2.05000 -0.00016 0.00000 -0.00871 -0.00876 2.04123 A8 1.98577 0.00004 0.00000 0.00216 0.00200 1.98777 A9 1.81802 0.00004 0.00000 -0.00259 -0.00315 1.81486 A10 2.00805 0.00008 0.00000 -0.00028 -0.00015 2.00790 A11 1.93570 0.00007 0.00000 0.00738 0.00924 1.94494 A12 1.60008 -0.00003 0.00000 0.00635 0.00491 1.60499 A13 1.99820 0.00005 0.00000 0.00239 0.00240 2.00060 A14 1.98967 0.00001 0.00000 0.00178 0.00179 1.99146 A15 1.81294 -0.00013 0.00000 -0.00982 -0.00982 1.80313 A16 1.93347 -0.00002 0.00000 0.00064 0.00061 1.93407 A17 1.90052 0.00003 0.00000 0.00735 0.00735 1.90787 A18 1.81312 0.00004 0.00000 -0.00316 -0.00318 1.80994 A19 1.90411 0.00005 0.00000 -0.00046 -0.00041 1.90370 A20 1.97213 -0.00016 0.00000 -0.00673 -0.00358 1.96856 A21 1.90421 0.00002 0.00000 0.00090 -0.00417 1.90003 A22 1.90620 0.00005 0.00000 0.00005 -0.00116 1.90504 A23 1.85622 -0.00001 0.00000 0.00482 0.00672 1.86294 A24 1.91733 0.00006 0.00000 0.00211 0.00319 1.92052 A25 1.91129 0.00000 0.00000 -0.00011 -0.00011 1.91118 A26 1.90773 -0.00003 0.00000 -0.00171 -0.00171 1.90602 A27 1.97886 0.00010 0.00000 0.00421 0.00421 1.98307 A28 1.85016 0.00002 0.00000 0.00066 0.00066 1.85082 A29 1.90669 -0.00004 0.00000 -0.00257 -0.00258 1.90412 A30 1.90467 -0.00006 0.00000 -0.00070 -0.00070 1.90397 A31 1.90591 0.00000 0.00000 -0.00043 -0.00044 1.90548 A32 1.97710 -0.00007 0.00000 -0.00251 -0.00251 1.97459 A33 1.90546 0.00000 0.00000 -0.00005 -0.00005 1.90541 A34 1.90995 0.00005 0.00000 0.00078 0.00078 1.91073 A35 1.85079 -0.00000 0.00000 0.00148 0.00148 1.85228 A36 1.91036 0.00002 0.00000 0.00099 0.00098 1.91134 A37 1.93957 0.00001 0.00000 -0.00026 -0.00026 1.93931 A38 1.93983 -0.00001 0.00000 -0.00083 -0.00083 1.93901 A39 1.94552 0.00000 0.00000 0.00098 0.00098 1.94650 A40 1.87645 -0.00000 0.00000 -0.00011 -0.00011 1.87634 A41 1.87991 -0.00000 0.00000 -0.00019 -0.00019 1.87972 A42 1.87952 0.00000 0.00000 0.00040 0.00040 1.87992 A43 1.95208 -0.00000 0.00000 0.06417 0.05606 2.00814 A44 1.98808 -0.00067 0.00000 -0.06066 -0.06066 1.92742 A45 1.93583 0.00001 0.00000 0.00337 0.00335 1.93918 A46 1.89405 0.00004 0.00000 0.00065 0.00062 1.89467 A47 1.95197 -0.00008 0.00000 -0.01126 -0.01125 1.94072 A48 1.89393 0.00002 0.00000 0.00549 0.00548 1.89941 A49 1.89688 -0.00001 0.00000 0.00113 0.00112 1.89800 A50 1.88980 0.00001 0.00000 0.00105 0.00104 1.89084 A51 1.97515 -0.00002 0.00000 -0.00215 -0.00216 1.97299 A52 1.92322 -0.00004 0.00000 -0.00362 -0.00362 1.91960 A53 1.91135 0.00015 0.00000 0.00846 0.00847 1.91981 A54 1.88325 0.00001 0.00000 -0.00076 -0.00077 1.88248 A55 1.88944 -0.00006 0.00000 -0.00097 -0.00097 1.88847 A56 1.87864 -0.00004 0.00000 -0.00102 -0.00102 1.87762 A57 1.91555 0.00006 0.00000 0.00494 0.00493 1.92048 A58 1.97050 -0.00000 0.00000 0.00025 0.00025 1.97075 A59 1.91782 0.00000 0.00000 -0.00218 -0.00217 1.91565 A60 1.88933 -0.00003 0.00000 -0.00084 -0.00085 1.88848 A61 1.87903 -0.00003 0.00000 -0.00391 -0.00390 1.87513 A62 1.88911 -0.00000 0.00000 0.00148 0.00149 1.89059 A63 1.91533 -0.00007 0.00000 -0.00903 -0.00904 1.90629 A64 1.92812 0.00001 0.00000 0.00043 0.00041 1.92852 A65 1.96938 0.00002 0.00000 0.00619 0.00619 1.97557 A66 1.88073 -0.00000 0.00000 -0.00357 -0.00360 1.87714 A67 1.88654 0.00005 0.00000 0.00501 0.00503 1.89157 A68 1.88106 0.00000 0.00000 0.00081 0.00080 1.88186 A69 1.14543 -0.00004 0.00000 -0.02018 -0.02377 1.12165 A70 3.07608 0.00004 0.00000 -0.00834 -0.00834 3.06774 A71 3.30798 -0.00024 0.00000 -0.03136 -0.03135 3.27663 D1 -3.03250 0.00001 0.00000 0.04725 0.04571 -2.98679 D2 -0.61306 -0.00000 0.00000 0.03861 0.03710 -0.57597 D3 1.10242 -0.00000 0.00000 0.04529 0.04180 1.14423 D4 -0.92939 0.00001 0.00000 0.04198 0.04152 -0.88787 D5 1.49004 -0.00000 0.00000 0.03334 0.03291 1.52295 D6 -3.07766 -0.00000 0.00000 0.04001 0.03762 -3.04004 D7 1.04340 -0.00000 0.00000 0.04466 0.04468 1.08808 D8 -2.82035 -0.00002 0.00000 0.03602 0.03607 -2.78428 D9 -1.10486 -0.00002 0.00000 0.04269 0.04077 -1.06409 D10 0.89105 0.00007 0.00000 0.15660 0.15538 1.04642 D11 3.01494 0.00007 0.00000 0.15183 0.15123 -3.11702 D12 -1.13006 0.00004 0.00000 0.15061 0.14989 -0.98016 D13 -1.15554 0.00015 0.00000 0.16402 0.16327 -0.99228 D14 0.96835 0.00015 0.00000 0.15925 0.15912 1.12747 D15 3.10654 0.00013 0.00000 0.15802 0.15778 -3.01886 D16 3.08859 0.00012 0.00000 0.15993 0.15842 -3.03618 D17 -1.07070 0.00012 0.00000 0.15516 0.15427 -0.91643 D18 1.06749 0.00010 0.00000 0.15394 0.15293 1.22042 D19 -3.13707 -0.00004 0.00000 -0.02963 -0.02987 3.11624 D20 -0.88533 0.00000 0.00000 -0.02478 -0.02502 -0.91035 D21 1.07583 -0.00002 0.00000 -0.03344 -0.03368 1.04215 D22 0.73568 -0.00001 0.00000 -0.02181 -0.02198 0.71370 D23 2.98742 0.00003 0.00000 -0.01695 -0.01713 2.97029 D24 -1.33461 0.00001 0.00000 -0.02562 -0.02578 -1.36039 D25 -1.04993 -0.00005 0.00000 -0.03349 -0.03308 -1.08301 D26 1.20181 -0.00001 0.00000 -0.02864 -0.02823 1.17358 D27 -3.12022 -0.00003 0.00000 -0.03730 -0.03688 3.12608 D28 -0.49964 -0.00001 0.00000 -0.08041 -0.08027 -0.57990 D29 -2.72078 0.00012 0.00000 -0.07244 -0.07294 -2.79372 D30 1.50833 0.00004 0.00000 -0.07669 -0.07723 1.43110 D31 1.63058 0.00004 0.00000 0.06142 0.06141 1.69200 D32 -0.54403 0.00010 0.00000 0.07084 0.07087 -0.47316 D33 -2.59902 0.00006 0.00000 0.06173 0.06170 -2.53732 D34 -1.01018 -0.00002 0.00000 0.05779 0.05616 -0.95402 D35 1.00962 -0.00001 0.00000 0.05756 0.05593 1.06555 D36 3.13871 -0.00004 0.00000 0.05828 0.05665 -3.08782 D37 1.11254 -0.00003 0.00000 0.05272 0.05243 1.16496 D38 3.13234 -0.00002 0.00000 0.05249 0.05220 -3.09865 D39 -1.02176 -0.00004 0.00000 0.05322 0.05292 -0.96884 D40 -3.14102 0.00002 0.00000 0.05976 0.06169 -3.07934 D41 -1.12122 0.00003 0.00000 0.05953 0.06145 -1.05977 D42 1.00787 0.00001 0.00000 0.06025 0.06218 1.07005 D43 0.47875 -0.00003 0.00000 -0.18671 -0.18924 0.28951 D44 -1.57283 -0.00010 0.00000 -0.18925 -0.19026 -1.76309 D45 2.64950 -0.00018 0.00000 -0.19314 -0.19441 2.45509 D46 0.98263 0.00010 0.00000 0.07979 0.07978 1.06241 D47 3.11597 0.00011 0.00000 0.07876 0.07876 -3.08845 D48 -1.03368 0.00010 0.00000 0.07828 0.07828 -0.95540 D49 -1.15422 0.00006 0.00000 0.07892 0.07892 -1.07529 D50 0.97913 0.00007 0.00000 0.07790 0.07790 1.05703 D51 3.11266 0.00006 0.00000 0.07742 0.07742 -3.09311 D52 3.11342 0.00009 0.00000 0.07994 0.07994 -3.08983 D53 -1.03642 0.00010 0.00000 0.07891 0.07891 -0.95751 D54 1.09711 0.00009 0.00000 0.07843 0.07843 1.17555 D55 -1.04987 0.00001 0.00000 0.02170 0.02170 -1.02817 D56 1.03917 0.00001 0.00000 0.02084 0.02084 1.06000 D57 3.13609 0.00000 0.00000 0.02145 0.02145 -3.12565 D58 1.08122 -0.00000 0.00000 0.01999 0.01998 1.10121 D59 -3.11292 -0.00001 0.00000 0.01912 0.01912 -3.09380 D60 -1.01601 -0.00001 0.00000 0.01974 0.01974 -0.99627 D61 3.10252 0.00003 0.00000 0.02276 0.02276 3.12528 D62 -1.09163 0.00003 0.00000 0.02190 0.02190 -1.06973 D63 1.00528 0.00003 0.00000 0.02251 0.02251 1.02780 D64 0.01828 0.00002 0.00000 0.17599 0.17964 0.19792 D65 1.16639 -0.00008 0.00000 -0.18597 -0.18597 0.98042 D66 -3.03788 -0.00001 0.00000 -0.17683 -0.17683 3.06847 D67 -0.95431 -0.00002 0.00000 -0.18197 -0.18197 -1.13628 D68 3.07320 0.00010 0.00000 0.02561 0.02562 3.09882 D69 -1.09977 0.00006 0.00000 0.02056 0.02057 -1.07920 D70 0.96354 0.00008 0.00000 0.02228 0.02228 0.98582 D71 0.99421 0.00002 0.00000 0.01939 0.01938 1.01359 D72 3.10443 -0.00001 0.00000 0.01433 0.01433 3.11876 D73 -1.11545 0.00001 0.00000 0.01605 0.01605 -1.09940 D74 -1.05726 0.00000 0.00000 0.01445 0.01445 -1.04281 D75 1.05295 -0.00003 0.00000 0.00940 0.00940 1.06235 D76 3.11626 -0.00001 0.00000 0.01112 0.01111 3.12737 D77 1.03036 -0.00002 0.00000 0.02619 0.02618 1.05655 D78 3.13975 -0.00001 0.00000 0.02877 0.02877 -3.11467 D79 -1.03273 -0.00002 0.00000 0.02929 0.02929 -1.00344 D80 3.13543 0.00004 0.00000 0.03386 0.03385 -3.11390 D81 -1.03837 0.00004 0.00000 0.03644 0.03644 -1.00193 D82 1.07234 0.00004 0.00000 0.03696 0.03696 1.10930 D83 -1.09177 0.00004 0.00000 0.03880 0.03880 -1.05297 D84 1.01761 0.00005 0.00000 0.04138 0.04139 1.05900 D85 3.12832 0.00004 0.00000 0.04191 0.04191 -3.11295 D86 -0.99320 0.00000 0.00000 0.02734 0.02733 -0.96588 D87 1.07809 -0.00004 0.00000 0.01759 0.01759 1.09568 D88 -3.09814 -0.00002 0.00000 0.02317 0.02318 -3.07496 D89 -3.13622 0.00004 0.00000 0.02973 0.02971 -3.10651 D90 -1.06493 0.00000 0.00000 0.01998 0.01998 -1.04495 D91 1.04203 0.00002 0.00000 0.02557 0.02557 1.06760 D92 1.09287 0.00002 0.00000 0.02199 0.02198 1.11485 D93 -3.11903 -0.00003 0.00000 0.01224 0.01225 -3.10678 D94 -1.01207 -0.00000 0.00000 0.01783 0.01784 -0.99423 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.747609 0.001800 NO RMS Displacement 0.175885 0.001200 NO Predicted change in Energy=-3.054549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079399 -0.262964 0.165172 2 6 0 0.238068 -0.078827 1.658016 3 6 0 1.568461 0.183710 2.146103 4 1 0 1.635649 0.335144 3.227059 5 1 0 2.320372 -0.537874 1.806423 6 1 0 -0.547366 0.522108 2.114277 7 6 0 -1.355699 -0.330821 -0.360794 8 1 0 -1.875525 0.606221 -0.109573 9 6 0 -1.422930 -0.552678 -1.877219 10 1 0 -0.834213 0.223846 -2.388595 11 1 0 -0.942072 -1.511165 -2.124559 12 6 0 -2.851297 -0.549071 -2.436159 13 1 0 -3.314773 0.427616 -2.236398 14 6 0 -2.910708 -0.845100 -3.938433 15 1 0 -2.330206 -0.109626 -4.509490 16 1 0 -2.498123 -1.836882 -4.162158 17 1 0 -3.940788 -0.820144 -4.312932 18 1 0 -3.453943 -1.290176 -1.891722 19 1 0 -1.886653 -1.136063 0.160607 20 1 0 0.588147 0.619682 -0.256201 21 1 0 0.653862 -1.138793 -0.163759 22 1 0 1.892782 1.261331 1.548678 23 8 0 2.287219 2.340159 0.713049 24 6 0 2.102778 3.550930 1.365590 25 6 0 2.867244 3.580069 2.716641 26 1 0 2.777816 4.542390 3.241131 27 1 0 2.482666 2.797381 3.381929 28 1 0 3.933876 3.378473 2.549106 29 6 0 2.643216 4.685567 0.461036 30 1 0 2.095648 4.700978 -0.490917 31 1 0 2.556664 5.679401 0.923136 32 1 0 3.700128 4.503719 0.229472 33 6 0 0.598850 3.818083 1.637748 34 1 0 0.045508 3.763585 0.692251 35 1 0 0.187487 3.051891 2.306448 36 1 0 0.409211 4.800235 2.094321 37 35 0 -0.634149 -2.055405 2.568534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512503 0.000000 3 C 2.518116 1.441214 0.000000 4 H 3.486374 2.141612 1.093578 0.000000 5 H 2.791280 2.137461 1.096100 1.802558 0.000000 6 H 2.192757 1.089130 2.142954 2.457396 3.072826 7 C 1.529951 2.584413 3.885870 4.718513 4.272376 8 H 2.157011 2.839180 4.138554 4.851283 4.752426 9 C 2.551919 3.934634 5.067328 6.016377 5.251833 10 H 2.755612 4.197197 5.132050 6.135811 5.303753 11 H 2.800763 4.213335 5.235831 6.220395 5.200332 12 C 3.929091 5.150493 6.408459 7.279187 6.689229 13 H 4.214837 5.295813 6.565956 7.373235 7.002246 14 C 5.110695 6.467010 7.625155 8.567767 7.775729 15 H 5.261385 6.680951 7.718974 8.705172 7.855064 16 H 5.276990 6.667228 7.772648 8.741070 7.780057 17 H 6.043655 7.325613 8.548607 9.448958 8.759470 18 H 4.215506 5.262980 6.610667 7.399158 6.898185 19 H 2.151206 2.806140 4.197833 4.896345 4.556929 20 H 1.102471 2.067534 2.630999 3.648469 2.931716 21 H 1.097852 2.148320 2.814421 3.825447 2.649524 22 H 2.743341 2.132148 1.274115 1.934142 1.867192 23 O 3.457005 3.308092 2.687105 3.280987 3.078902 24 C 4.481166 4.091185 3.497552 3.744937 4.118252 25 C 5.389895 4.628258 3.680708 3.508118 4.252648 26 H 6.311450 5.505653 4.654000 4.359548 5.298747 27 H 5.048656 4.035178 3.032213 2.608454 3.692219 28 H 5.813794 5.138673 3.995512 3.873412 4.300320 29 C 5.581097 5.469638 4.925573 5.252833 5.403575 30 H 5.397817 5.560131 5.257140 5.752865 5.724845 31 H 6.482518 6.250850 5.716189 5.892148 6.284150 32 H 5.986240 5.918304 5.184589 5.533951 5.459685 33 C 4.369582 3.913628 3.795687 3.966324 4.686838 34 H 4.061041 3.966600 4.153141 4.550605 4.991887 35 H 3.947785 3.197564 3.187360 3.213318 4.205429 36 H 5.428293 4.901519 4.760131 4.766999 5.677220 37 Br 3.081907 2.344497 3.169159 3.361601 3.407772 6 7 8 9 10 6 H 0.000000 7 C 2.739866 0.000000 8 H 2.591638 1.100627 0.000000 9 C 4.225378 1.534043 2.161588 0.000000 10 H 4.521846 2.166006 2.534657 1.100492 0.000000 11 H 4.717809 2.162213 3.068359 1.100499 1.758298 12 C 5.211716 2.567408 2.774857 1.533838 2.160623 13 H 5.157116 2.816219 2.574242 2.160800 2.493565 14 C 6.640026 3.934722 4.223518 2.558827 2.802941 15 H 6.888533 4.267349 4.480897 2.819271 2.616752 16 H 6.983117 4.245435 4.772821 2.833049 3.187589 17 H 7.390938 4.747791 4.895718 3.513380 3.800500 18 H 5.270730 2.768887 3.043646 2.160817 3.066290 19 H 2.891374 1.096442 1.763144 2.169819 3.074966 20 H 2.630224 2.166317 2.468069 2.836645 2.593626 21 H 3.064472 2.174851 3.073404 2.755457 3.003506 22 H 2.611642 4.090679 4.168825 5.101112 4.900509 23 O 3.647413 4.643073 4.583851 5.370587 4.882859 24 C 4.093600 5.478089 5.164718 6.307617 5.812857 25 C 4.623152 6.526784 6.270974 7.522549 7.143420 26 H 5.337537 7.335393 6.955158 8.354849 7.961808 27 H 3.995610 6.206985 5.998800 7.357663 7.136085 28 H 5.331926 7.085618 6.964417 7.983839 7.554286 29 C 5.499764 6.467679 6.114383 7.031371 6.334024 30 H 5.588874 6.103092 5.716877 6.473263 5.677146 31 H 6.136081 7.285453 6.815273 7.906830 7.226941 32 H 6.119388 7.020154 6.811266 7.500067 6.762531 33 C 3.521980 5.002783 4.414942 5.962058 5.584232 34 H 3.588987 4.453812 3.781830 5.233413 4.774439 35 H 2.641352 4.575843 4.009299 5.752341 5.575404 36 H 4.383811 5.955689 5.259935 6.912564 6.525793 37 Br 2.618675 3.475023 3.974611 4.758686 5.459683 11 12 13 14 15 11 H 0.000000 12 C 2.160523 0.000000 13 H 3.066120 1.099378 0.000000 14 C 2.758498 1.532316 2.163330 0.000000 15 H 3.095016 2.182510 2.534748 1.097274 0.000000 16 H 2.584415 2.182261 3.082761 1.097228 1.769816 17 H 3.776081 2.186950 2.502157 1.096328 1.771283 18 H 2.532301 1.099468 1.757549 2.163844 3.083697 19 H 2.500984 2.831658 3.198477 4.235030 4.802095 20 H 3.220689 4.236504 4.380737 5.286436 5.209523 21 H 2.555465 4.218733 4.743368 5.200056 5.371147 22 H 5.405164 6.454669 6.491572 7.590715 7.510961 23 O 5.771745 6.683525 6.613576 7.668156 7.388976 24 C 6.861272 7.470352 7.216598 8.520140 8.219950 25 C 7.991793 8.735150 8.525720 9.861890 9.635574 26 H 8.903579 9.478476 9.168116 10.626876 10.382931 27 H 7.785487 8.573216 8.413780 9.795093 9.689629 28 H 8.338260 9.290696 9.173414 10.333203 10.061279 29 C 7.611772 8.123105 7.804097 8.988308 8.510870 30 H 7.105438 7.471228 7.112032 8.228485 7.673267 31 H 8.557677 8.906445 8.487501 9.802863 9.322432 32 H 7.954263 8.692378 8.479621 9.470187 8.950174 33 C 6.703005 6.897264 6.466894 8.071931 7.860966 34 H 6.060752 6.064439 5.567510 7.170943 6.906799 35 H 6.459969 6.685316 6.307939 7.986482 7.924075 36 H 7.710945 7.731185 7.193260 8.904257 8.673030 37 Br 4.734568 5.677300 6.036432 6.999156 7.533995 16 17 18 19 20 16 H 0.000000 17 H 1.771375 0.000000 18 H 2.523362 2.514002 0.000000 19 H 4.421690 4.932730 2.586930 0.000000 20 H 5.551240 6.248313 4.760355 3.062842 0.000000 21 H 5.139021 6.199031 4.459018 2.561140 1.762129 22 H 7.841723 8.527692 6.850840 4.685975 2.317622 23 O 8.007173 8.604422 7.274965 5.459901 2.605060 24 C 8.986257 9.374252 8.057515 6.271798 3.676484 25 C 10.268807 10.729682 9.214863 7.167618 4.774512 26 H 11.105824 11.443788 9.959911 7.968169 5.693296 27 H 10.158637 10.656365 8.931005 6.703718 4.644089 28 H 10.658875 11.257277 9.802914 7.743676 5.164744 29 C 9.505242 9.821035 8.855525 7.382502 4.611850 30 H 8.793427 9.029349 8.285780 7.096073 4.357136 31 H 10.387762 10.577210 9.624231 8.171601 5.555776 32 H 9.894844 10.361492 9.447190 7.938765 5.000604 33 C 8.672299 8.805228 7.414621 5.736134 3.717113 34 H 7.835852 7.871021 6.668101 5.293623 3.328385 35 H 8.541397 8.709276 7.052531 5.142533 3.555747 36 H 9.573267 9.568910 8.240485 6.652057 4.799374 37 Br 6.987444 7.733971 5.332045 2.865671 4.077895 21 22 23 24 25 21 H 0.000000 22 H 3.198118 0.000000 23 O 3.942050 1.420466 0.000000 24 C 5.141184 2.306487 1.387730 0.000000 25 C 5.955117 2.773132 2.426558 1.552609 0.000000 26 H 6.955594 3.796450 3.388466 2.226280 1.099613 27 H 5.604453 2.463376 2.714806 2.185812 1.096863 28 H 6.206756 3.106319 2.675945 2.187092 1.098368 29 C 6.186361 3.670355 2.385620 1.548448 2.521917 30 H 6.024011 4.004032 2.657010 2.183868 3.484283 31 H 7.161687 4.511251 3.356676 2.220848 2.778546 32 H 6.424352 3.939528 2.628906 2.179471 2.780797 33 C 5.274379 2.866910 2.426916 1.551529 2.523148 34 H 5.013597 3.226013 2.655531 2.175079 3.477647 35 H 4.886845 2.586184 2.730267 2.191482 2.761943 36 H 6.358524 3.875893 3.389218 2.227102 2.813897 37 Br 3.156672 4.292578 5.594479 6.353648 6.636283 26 27 28 29 30 26 H 0.000000 27 H 1.775385 0.000000 28 H 1.780471 1.771235 0.000000 29 C 2.787032 3.481758 2.781067 0.000000 30 H 3.797195 4.332713 3.790757 1.098309 0.000000 31 H 2.591295 3.789087 3.136042 1.099424 1.780278 32 H 3.149960 3.785735 2.588729 1.097157 1.769809 33 C 2.800599 2.762746 3.485145 2.513287 2.747931 34 H 3.816915 3.756016 4.326156 2.766152 2.545912 35 H 3.131298 2.547407 3.768418 3.479230 3.766406 36 H 2.644229 3.157304 3.827728 2.769756 3.088265 37 Br 7.458203 5.824575 7.098892 7.786101 7.903211 31 32 33 34 35 31 H 0.000000 32 H 1.780704 0.000000 33 C 2.794318 3.474372 0.000000 34 H 3.166948 3.757420 1.096869 0.000000 35 H 3.798731 4.331314 1.097009 1.769830 0.000000 36 H 2.599262 3.794169 1.099565 1.781214 1.775067 37 Br 8.527359 8.202394 6.073262 6.151668 5.179599 36 37 36 H 0.000000 37 Br 6.950775 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.723459 0.157268 -0.593943 2 6 0 0.038662 -1.016727 -0.020728 3 6 0 1.203332 -1.456751 -0.746690 4 1 0 1.739293 -2.291135 -0.285753 5 1 0 1.021165 -1.650693 -1.810004 6 1 0 0.156454 -0.980179 1.061397 7 6 0 -1.826198 0.745636 0.288405 8 1 0 -1.382239 1.098279 1.231763 9 6 0 -2.568477 1.907710 -0.383825 10 1 0 -1.843463 2.672755 -0.700277 11 1 0 -3.049831 1.545427 -1.304774 12 6 0 -3.628069 2.560742 0.512541 13 1 0 -3.140321 2.970333 1.408627 14 6 0 -4.413394 3.670633 -0.194141 15 1 0 -3.743975 4.464993 -0.547528 16 1 0 -4.951190 3.279634 -1.066954 17 1 0 -5.151354 4.129465 0.474308 18 1 0 -4.324402 1.788543 0.869832 19 1 0 -2.533225 -0.050422 0.550301 20 1 0 0.061173 0.913355 -0.761658 21 1 0 -1.118709 -0.104771 -1.584091 22 1 0 1.952469 -0.426151 -0.751904 23 8 0 2.659367 0.795789 -0.909640 24 6 0 3.644549 0.914276 0.060500 25 6 0 4.610911 -0.300482 0.027297 26 1 0 5.430520 -0.218522 0.755769 27 1 0 4.059849 -1.223906 0.243465 28 1 0 5.050761 -0.403289 -0.973890 29 6 0 4.454577 2.204913 -0.214821 30 1 0 3.793898 3.081030 -0.167873 31 1 0 5.276003 2.355509 0.500241 32 1 0 4.879675 2.167489 -1.225586 33 6 0 3.025078 1.020046 1.479059 34 1 0 2.313428 1.854427 1.501056 35 1 0 2.470830 0.105932 1.725300 36 1 0 3.774005 1.182260 2.267627 37 35 0 -1.569167 -2.716293 0.131023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4280266 0.2539898 0.1688990 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1109.4729896188 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999947 0.004391 -0.001358 -0.009198 Ang= 1.18 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21466875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 656. Iteration 1 A*A^-1 deviation from orthogonality is 5.92D-15 for 1775 925. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 656. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 1734 1710. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -3080.64442919 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0068 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 0.000387734 0.000651338 0.000029870 2 6 0.000438180 -0.000181210 -0.000513638 3 6 0.000108092 -0.000155400 0.000227781 4 1 -0.000015756 -0.000286406 -0.000107923 5 1 -0.000039077 -0.000046295 -0.000098931 6 1 0.000080474 0.000055258 -0.000147549 7 6 -0.000140077 0.000392528 -0.000469664 8 1 -0.000090104 -0.000334801 0.000389945 9 6 -0.000044782 -0.000117949 0.000010791 10 1 0.000035413 -0.000083445 -0.000034581 11 1 0.000141865 0.000038280 0.000128694 12 6 0.000039625 -0.000098482 0.000121368 13 1 -0.000111783 -0.000072439 0.000116334 14 6 -0.000068449 0.000089933 -0.000003178 15 1 -0.000052069 0.000030889 -0.000023726 16 1 0.000007944 0.000038000 -0.000016140 17 1 -0.000020448 -0.000021309 0.000016434 18 1 -0.000063110 -0.000012490 -0.000143937 19 1 -0.000566229 -0.000176618 -0.000440011 20 1 -0.000262386 -0.000421677 -0.000561421 21 1 0.000082480 -0.000049508 0.000473541 22 1 -0.000421456 -0.000428255 -0.000484143 23 8 0.000664949 -0.001051286 0.001239525 24 6 -0.000123186 0.000402433 -0.000458876 25 6 0.000245089 0.000568724 -0.000060012 26 1 0.000088984 0.000078659 -0.000201478 27 1 0.000171109 0.000310111 0.000127810 28 1 -0.000499990 0.000183011 -0.000455092 29 6 0.000332897 0.000160973 -0.000354335 30 1 0.000094175 -0.000282055 0.000557780 31 1 -0.000093126 0.000074076 -0.000010148 32 1 0.000309280 0.000101327 0.000426546 33 6 -0.000292114 0.000101276 0.000135102 34 1 -0.000413169 0.000631287 0.000048164 35 1 0.000133705 -0.000071464 0.000268697 36 1 -0.000021427 0.000097219 -0.000028954 37 35 -0.000023258 -0.000114232 0.000295358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239525 RMS 0.000306986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005813211 RMS 0.000561468 Search for a saddle point. Step number 24 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 12 13 14 17 18 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03729 0.00096 0.00163 0.00267 0.00333 Eigenvalues --- 0.00351 0.00407 0.00448 0.00565 0.00726 Eigenvalues --- 0.00756 0.01060 0.01449 0.01728 0.02449 Eigenvalues --- 0.02895 0.03402 0.03436 0.03785 0.03986 Eigenvalues --- 0.04197 0.04259 0.04343 0.04371 0.04400 Eigenvalues --- 0.04536 0.04551 0.04598 0.04670 0.04698 Eigenvalues --- 0.04731 0.04748 0.04890 0.04907 0.04940 Eigenvalues --- 0.05231 0.05539 0.05855 0.06126 0.06431 Eigenvalues --- 0.06809 0.07102 0.07236 0.07623 0.08107 Eigenvalues --- 0.08567 0.09319 0.09782 0.10349 0.11000 Eigenvalues --- 0.11509 0.11655 0.11919 0.11964 0.12107 Eigenvalues --- 0.12447 0.12675 0.13128 0.13330 0.13803 Eigenvalues --- 0.13984 0.14286 0.14319 0.14721 0.15158 Eigenvalues --- 0.17044 0.17576 0.17960 0.19352 0.19538 Eigenvalues --- 0.22442 0.24185 0.24402 0.24987 0.25893 Eigenvalues --- 0.27543 0.31671 0.32675 0.32742 0.32827 Eigenvalues --- 0.32995 0.33039 0.33109 0.33274 0.33331 Eigenvalues --- 0.33390 0.33754 0.33904 0.33994 0.34037 Eigenvalues --- 0.34148 0.34227 0.34252 0.34357 0.34682 Eigenvalues --- 0.34808 0.34818 0.35191 0.35240 0.35409 Eigenvalues --- 0.35500 0.36417 0.39023 0.39578 0.40307 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 D20 1 0.70901 -0.44789 -0.39488 0.11741 -0.11661 A70 A44 D22 D26 A18 1 -0.11326 0.09855 0.08280 -0.07853 0.07688 RFO step: Lambda0=2.296290057D-06 Lambda=-9.20526177D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08537912 RMS(Int)= 0.00213706 Iteration 2 RMS(Cart)= 0.00479469 RMS(Int)= 0.00006270 Iteration 3 RMS(Cart)= 0.00001296 RMS(Int)= 0.00006247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85822 0.00051 0.00000 -0.00008 -0.00010 2.85811 R2 2.89119 0.00078 0.00000 0.00275 0.00271 2.89390 R3 2.08337 -0.00024 0.00000 -0.00004 -0.00004 2.08333 R4 2.07464 -0.00006 0.00000 -0.00010 -0.00010 2.07454 R5 2.72350 0.00052 0.00000 -0.00061 -0.00061 2.72289 R6 2.05816 -0.00009 0.00000 -0.00004 -0.00004 2.05811 R7 4.43046 0.00024 0.00000 0.01263 0.01268 4.44314 R8 2.06656 -0.00015 0.00000 -0.00019 -0.00019 2.06637 R9 2.07133 0.00003 0.00000 0.00009 0.00009 2.07142 R10 2.40773 0.00043 0.00000 -0.00616 -0.00616 2.40157 R11 2.07988 -0.00015 0.00000 -0.00037 -0.00037 2.07952 R12 2.89892 -0.00012 0.00000 -0.00062 -0.00062 2.89830 R13 2.07198 0.00014 0.00000 0.00051 0.00046 2.07244 R14 2.07963 -0.00002 0.00000 -0.00014 -0.00014 2.07949 R15 2.07964 0.00000 0.00000 0.00002 0.00002 2.07967 R16 2.89853 0.00021 0.00000 0.00039 0.00039 2.89893 R17 2.07752 0.00000 0.00000 0.00012 0.00012 2.07764 R18 2.89566 0.00001 0.00000 -0.00019 -0.00019 2.89547 R19 2.07769 -0.00003 0.00000 -0.00009 -0.00009 2.07760 R20 2.07355 0.00001 0.00000 -0.00004 -0.00004 2.07351 R21 2.07346 -0.00002 0.00000 -0.00003 -0.00003 2.07343 R22 2.07176 0.00001 0.00000 0.00004 0.00004 2.07180 R23 5.41533 0.00011 0.00000 -0.00629 -0.00627 5.40906 R24 2.68429 0.00043 0.00000 -0.00073 -0.00073 2.68356 R25 2.62243 0.00207 0.00000 -0.00076 -0.00076 2.62167 R26 2.93401 -0.00049 0.00000 -0.00098 -0.00098 2.93303 R27 2.92614 -0.00010 0.00000 0.00165 0.00165 2.92780 R28 2.93196 0.00078 0.00000 0.00151 0.00151 2.93347 R29 2.07797 -0.00003 0.00000 -0.00014 -0.00014 2.07783 R30 2.07277 -0.00020 0.00000 0.00066 0.00066 2.07343 R31 2.07561 -0.00045 0.00000 -0.00175 -0.00175 2.07386 R32 2.07550 -0.00053 0.00000 -0.00165 -0.00165 2.07385 R33 2.07761 0.00007 0.00000 0.00033 0.00033 2.07794 R34 2.07333 0.00019 0.00000 0.00066 0.00066 2.07399 R35 2.07278 0.00014 0.00000 0.00093 0.00093 2.07371 R36 2.07305 0.00016 0.00000 0.00059 0.00059 2.07364 R37 2.07788 0.00008 0.00000 0.00014 0.00014 2.07802 A1 2.02986 0.00004 0.00000 -0.00009 -0.00030 2.02956 A2 1.80427 0.00042 0.00000 0.00698 0.00706 1.81133 A3 1.91553 -0.00032 0.00000 -0.00403 -0.00397 1.91156 A4 1.91449 -0.00015 0.00000 -0.00095 -0.00085 1.91364 A5 1.93097 0.00004 0.00000 -0.00012 -0.00011 1.93086 A6 1.85742 -0.00003 0.00000 -0.00150 -0.00152 1.85590 A7 2.04123 0.00101 0.00000 0.00963 0.00966 2.05089 A8 1.98777 -0.00031 0.00000 -0.00133 -0.00137 1.98640 A9 1.81486 -0.00023 0.00000 0.00022 0.00013 1.81499 A10 2.00790 -0.00028 0.00000 0.00057 0.00050 2.00841 A11 1.94494 -0.00062 0.00000 -0.01112 -0.01100 1.93394 A12 1.60499 0.00013 0.00000 -0.00241 -0.00245 1.60254 A13 2.00060 -0.00035 0.00000 -0.00337 -0.00341 1.99719 A14 1.99146 -0.00053 0.00000 -0.00173 -0.00172 1.98974 A15 1.80313 0.00167 0.00000 0.01056 0.01055 1.81368 A16 1.93407 0.00026 0.00000 -0.00083 -0.00083 1.93324 A17 1.90787 -0.00061 0.00000 -0.00462 -0.00461 1.90326 A18 1.80994 -0.00036 0.00000 0.00104 0.00104 1.81097 A19 1.90370 -0.00007 0.00000 0.00031 0.00036 1.90406 A20 1.96856 0.00026 0.00000 0.00295 0.00305 1.97161 A21 1.90003 0.00013 0.00000 0.00301 0.00273 1.90276 A22 1.90504 0.00009 0.00000 0.00176 0.00169 1.90674 A23 1.86294 -0.00005 0.00000 -0.00454 -0.00449 1.85844 A24 1.92052 -0.00038 0.00000 -0.00390 -0.00376 1.91676 A25 1.91118 0.00004 0.00000 0.00110 0.00111 1.91229 A26 1.90602 0.00010 0.00000 0.00070 0.00070 1.90672 A27 1.98307 -0.00039 0.00000 -0.00403 -0.00403 1.97904 A28 1.85082 -0.00010 0.00000 -0.00032 -0.00032 1.85049 A29 1.90412 0.00020 0.00000 0.00188 0.00188 1.90599 A30 1.90397 0.00016 0.00000 0.00092 0.00091 1.90489 A31 1.90548 -0.00002 0.00000 0.00025 0.00025 1.90573 A32 1.97459 0.00023 0.00000 0.00223 0.00223 1.97682 A33 1.90541 -0.00002 0.00000 -0.00038 -0.00038 1.90503 A34 1.91073 -0.00011 0.00000 -0.00055 -0.00056 1.91017 A35 1.85228 -0.00000 0.00000 -0.00111 -0.00111 1.85117 A36 1.91134 -0.00010 0.00000 -0.00064 -0.00064 1.91070 A37 1.93931 0.00003 0.00000 0.00054 0.00054 1.93985 A38 1.93901 0.00003 0.00000 0.00036 0.00036 1.93936 A39 1.94650 -0.00003 0.00000 -0.00081 -0.00081 1.94569 A40 1.87634 -0.00001 0.00000 0.00013 0.00013 1.87647 A41 1.87972 -0.00001 0.00000 -0.00008 -0.00008 1.87964 A42 1.87992 -0.00000 0.00000 -0.00014 -0.00014 1.87978 A43 2.00814 -0.00013 0.00000 -0.00689 -0.00746 2.00068 A44 1.92742 0.00581 0.00000 0.06171 0.06171 1.98913 A45 1.93918 0.00058 0.00000 0.00238 0.00236 1.94155 A46 1.89467 -0.00034 0.00000 -0.00184 -0.00185 1.89282 A47 1.94072 0.00037 0.00000 0.00684 0.00684 1.94756 A48 1.89941 -0.00092 0.00000 -0.00776 -0.00776 1.89165 A49 1.89800 -0.00015 0.00000 -0.00170 -0.00171 1.89629 A50 1.89084 0.00043 0.00000 0.00176 0.00174 1.89259 A51 1.97299 -0.00017 0.00000 -0.00083 -0.00084 1.97215 A52 1.91960 0.00064 0.00000 0.00552 0.00552 1.92511 A53 1.91981 -0.00081 0.00000 -0.00661 -0.00662 1.91320 A54 1.88248 -0.00010 0.00000 0.00070 0.00070 1.88317 A55 1.88847 0.00028 0.00000 -0.00005 -0.00007 1.88840 A56 1.87762 0.00019 0.00000 0.00145 0.00146 1.87908 A57 1.92048 -0.00042 0.00000 -0.00437 -0.00437 1.91611 A58 1.97075 0.00007 0.00000 0.00034 0.00034 1.97109 A59 1.91565 -0.00013 0.00000 0.00058 0.00058 1.91623 A60 1.88848 0.00017 0.00000 0.00090 0.00090 1.88938 A61 1.87513 0.00038 0.00000 0.00396 0.00396 1.87910 A62 1.89059 -0.00004 0.00000 -0.00117 -0.00117 1.88943 A63 1.90629 0.00080 0.00000 0.00850 0.00851 1.91480 A64 1.92852 -0.00027 0.00000 -0.00293 -0.00294 1.92558 A65 1.97557 -0.00019 0.00000 -0.00380 -0.00380 1.97177 A66 1.87714 0.00004 0.00000 0.00321 0.00320 1.88034 A67 1.89157 -0.00045 0.00000 -0.00458 -0.00457 1.88700 A68 1.88186 0.00007 0.00000 -0.00021 -0.00023 1.88164 A69 1.12165 0.00030 0.00000 0.00819 0.00796 1.12961 A70 3.06774 0.00043 0.00000 0.00420 0.00420 3.07194 A71 3.27663 0.00171 0.00000 0.03317 0.03315 3.30977 D1 -2.98679 -0.00057 0.00000 -0.02521 -0.02528 -3.01207 D2 -0.57597 -0.00017 0.00000 -0.01408 -0.01413 -0.59010 D3 1.14423 -0.00023 0.00000 -0.01714 -0.01730 1.12693 D4 -0.88787 -0.00043 0.00000 -0.02148 -0.02148 -0.90935 D5 1.52295 -0.00003 0.00000 -0.01035 -0.01034 1.51262 D6 -3.04004 -0.00009 0.00000 -0.01341 -0.01350 -3.05354 D7 1.08808 -0.00038 0.00000 -0.02141 -0.02139 1.06669 D8 -2.78428 0.00002 0.00000 -0.01028 -0.01025 -2.79453 D9 -1.06409 -0.00004 0.00000 -0.01334 -0.01341 -1.07750 D10 1.04642 0.00001 0.00000 -0.03730 -0.03729 1.00913 D11 -3.11702 0.00025 0.00000 -0.03289 -0.03285 3.13332 D12 -0.98016 0.00003 0.00000 -0.03372 -0.03364 -1.01380 D13 -0.99228 -0.00045 0.00000 -0.04556 -0.04558 -1.03786 D14 1.12747 -0.00022 0.00000 -0.04115 -0.04114 1.08632 D15 -3.01886 -0.00043 0.00000 -0.04198 -0.04193 -3.06079 D16 -3.03618 -0.00036 0.00000 -0.04308 -0.04314 -3.07932 D17 -0.91643 -0.00012 0.00000 -0.03867 -0.03870 -0.95513 D18 1.22042 -0.00033 0.00000 -0.03950 -0.03949 1.18093 D19 3.11624 0.00052 0.00000 0.02672 0.02674 -3.14020 D20 -0.91035 0.00005 0.00000 0.02064 0.02067 -0.88967 D21 1.04215 0.00036 0.00000 0.02721 0.02726 1.06941 D22 0.71370 0.00012 0.00000 0.01618 0.01617 0.72986 D23 2.97029 -0.00034 0.00000 0.01010 0.01010 2.98039 D24 -1.36039 -0.00003 0.00000 0.01667 0.01668 -1.34371 D25 -1.08301 0.00046 0.00000 0.02516 0.02511 -1.05790 D26 1.17358 -0.00001 0.00000 0.01908 0.01904 1.19262 D27 3.12608 0.00030 0.00000 0.02565 0.02563 -3.13147 D28 -0.57990 0.00006 0.00000 0.02178 0.02182 -0.55809 D29 -2.79372 -0.00066 0.00000 0.01649 0.01648 -2.77724 D30 1.43110 -0.00026 0.00000 0.01973 0.01970 1.45080 D31 1.69200 0.00067 0.00000 -0.01627 -0.01621 1.67579 D32 -0.47316 -0.00016 0.00000 -0.02641 -0.02646 -0.49962 D33 -2.53732 0.00037 0.00000 -0.01780 -0.01782 -2.55514 D34 -0.95402 -0.00008 0.00000 -0.03254 -0.03263 -0.98665 D35 1.06555 -0.00012 0.00000 -0.03191 -0.03201 1.03354 D36 -3.08782 -0.00010 0.00000 -0.03298 -0.03308 -3.12090 D37 1.16496 0.00007 0.00000 -0.02894 -0.02894 1.13602 D38 -3.09865 0.00003 0.00000 -0.02832 -0.02832 -3.12697 D39 -0.96884 0.00004 0.00000 -0.02938 -0.02939 -0.99822 D40 -3.07934 -0.00016 0.00000 -0.03563 -0.03553 -3.11487 D41 -1.05977 -0.00019 0.00000 -0.03501 -0.03491 -1.09468 D42 1.07005 -0.00018 0.00000 -0.03608 -0.03598 1.03407 D43 0.28951 -0.00005 0.00000 0.04850 0.04851 0.33801 D44 -1.76309 -0.00001 0.00000 0.04904 0.04911 -1.71398 D45 2.45509 0.00012 0.00000 0.05165 0.05168 2.50677 D46 1.06241 -0.00013 0.00000 -0.01657 -0.01657 1.04584 D47 -3.08845 -0.00012 0.00000 -0.01559 -0.01559 -3.10404 D48 -0.95540 -0.00010 0.00000 -0.01517 -0.01517 -0.97057 D49 -1.07529 -0.00007 0.00000 -0.01660 -0.01660 -1.09190 D50 1.05703 -0.00006 0.00000 -0.01562 -0.01562 1.04141 D51 -3.09311 -0.00004 0.00000 -0.01521 -0.01521 -3.10831 D52 -3.08983 -0.00015 0.00000 -0.01775 -0.01775 -3.10758 D53 -0.95751 -0.00014 0.00000 -0.01677 -0.01677 -0.97427 D54 1.17555 -0.00012 0.00000 -0.01635 -0.01635 1.15919 D55 -1.02817 -0.00003 0.00000 -0.00738 -0.00738 -1.03555 D56 1.06000 -0.00001 0.00000 -0.00662 -0.00662 1.05339 D57 -3.12565 -0.00002 0.00000 -0.00710 -0.00710 -3.13275 D58 1.10121 0.00002 0.00000 -0.00594 -0.00594 1.09527 D59 -3.09380 0.00004 0.00000 -0.00517 -0.00517 -3.09897 D60 -0.99627 0.00004 0.00000 -0.00566 -0.00566 -1.00193 D61 3.12528 -0.00010 0.00000 -0.00795 -0.00795 3.11733 D62 -1.06973 -0.00008 0.00000 -0.00719 -0.00719 -1.07692 D63 1.02780 -0.00008 0.00000 -0.00767 -0.00767 1.02013 D64 0.19792 0.00000 0.00000 -0.04780 -0.04759 0.15033 D65 0.98042 0.00096 0.00000 0.10837 0.10838 1.08880 D66 3.06847 -0.00005 0.00000 0.09909 0.09909 -3.11562 D67 -1.13628 0.00049 0.00000 0.10420 0.10418 -1.03209 D68 3.09882 -0.00069 0.00000 -0.01597 -0.01597 3.08285 D69 -1.07920 -0.00048 0.00000 -0.01171 -0.01171 -1.09091 D70 0.98582 -0.00035 0.00000 -0.01060 -0.01061 0.97521 D71 1.01359 -0.00003 0.00000 -0.01021 -0.01020 1.00339 D72 3.11876 0.00018 0.00000 -0.00596 -0.00595 3.11281 D73 -1.09940 0.00031 0.00000 -0.00485 -0.00485 -1.10425 D74 -1.04281 0.00006 0.00000 -0.00699 -0.00699 -1.04981 D75 1.06235 0.00027 0.00000 -0.00273 -0.00273 1.05962 D76 3.12737 0.00039 0.00000 -0.00162 -0.00164 3.12574 D77 1.05655 0.00011 0.00000 -0.02232 -0.02233 1.03422 D78 -3.11467 0.00007 0.00000 -0.02404 -0.02405 -3.13872 D79 -1.00344 -0.00002 0.00000 -0.02489 -0.02489 -1.02833 D80 -3.11390 0.00006 0.00000 -0.02516 -0.02516 -3.13906 D81 -1.00193 0.00002 0.00000 -0.02689 -0.02688 -1.02881 D82 1.10930 -0.00007 0.00000 -0.02773 -0.02773 1.08158 D83 -1.05297 -0.00039 0.00000 -0.03053 -0.03053 -1.08350 D84 1.05900 -0.00043 0.00000 -0.03225 -0.03225 1.02675 D85 -3.11295 -0.00052 0.00000 -0.03310 -0.03310 3.13714 D86 -0.96588 0.00003 0.00000 -0.03019 -0.03020 -0.99608 D87 1.09568 0.00040 0.00000 -0.02282 -0.02283 1.07285 D88 -3.07496 0.00017 0.00000 -0.02785 -0.02785 -3.10281 D89 -3.10651 -0.00083 0.00000 -0.03648 -0.03649 3.14019 D90 -1.04495 -0.00046 0.00000 -0.02911 -0.02911 -1.07406 D91 1.06760 -0.00070 0.00000 -0.03414 -0.03414 1.03346 D92 1.11485 0.00011 0.00000 -0.02726 -0.02726 1.08759 D93 -3.10678 0.00048 0.00000 -0.01989 -0.01988 -3.12666 D94 -0.99423 0.00025 0.00000 -0.02492 -0.02491 -1.01914 Item Value Threshold Converged? Maximum Force 0.005813 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.308043 0.001800 NO RMS Displacement 0.086396 0.001200 NO Predicted change in Energy=-5.045598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051067 -0.281737 0.160750 2 6 0 0.188758 -0.104158 1.656413 3 6 0 1.507955 0.148662 2.177916 4 1 0 1.549764 0.267476 3.264112 5 1 0 2.267003 -0.564139 1.835416 6 1 0 -0.606197 0.491021 2.103585 7 6 0 -1.377755 -0.373021 -0.382643 8 1 0 -1.929589 0.535752 -0.098799 9 6 0 -1.428948 -0.540432 -1.906334 10 1 0 -0.889133 0.289542 -2.386607 11 1 0 -0.889882 -1.457335 -2.188862 12 6 0 -2.856466 -0.603976 -2.464412 13 1 0 -3.384708 0.326780 -2.212575 14 6 0 -2.904488 -0.823663 -3.980036 15 1 0 -2.384495 -0.018023 -4.513434 16 1 0 -2.421728 -1.768960 -4.257943 17 1 0 -3.936547 -0.855410 -4.348583 18 1 0 -3.405518 -1.411585 -1.959403 19 1 0 -1.891193 -1.212661 0.101201 20 1 0 0.550066 0.608401 -0.256448 21 1 0 0.643689 -1.147642 -0.162013 22 1 0 1.849804 1.241999 1.627616 23 8 0 2.301118 2.321084 0.822306 24 6 0 2.134169 3.568398 1.406271 25 6 0 2.961292 3.692452 2.713736 26 1 0 2.896577 4.690818 3.169874 27 1 0 2.615123 2.960390 3.454090 28 1 0 4.017133 3.479541 2.503401 29 6 0 2.630095 4.646500 0.410200 30 1 0 2.057487 4.580893 -0.523706 31 1 0 2.533314 5.669197 0.802427 32 1 0 3.685623 4.470087 0.166757 33 6 0 0.643232 3.850922 1.733385 34 1 0 0.041812 3.769085 0.819166 35 1 0 0.263663 3.112104 2.450455 36 1 0 0.479757 4.850350 2.161904 37 35 0 -0.695250 -2.091782 2.548635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512449 0.000000 3 C 2.525217 1.440889 0.000000 4 H 3.489783 2.138959 1.093475 0.000000 5 H 2.791887 2.136054 1.096150 1.801996 0.000000 6 H 2.191748 1.089107 2.142982 2.458651 3.072549 7 C 1.531385 2.585343 3.893062 4.720109 4.270898 8 H 2.158390 2.824473 4.141252 4.846343 4.749982 9 C 2.555426 3.937064 5.077533 6.021541 5.259402 10 H 2.774772 4.202721 5.157591 6.154619 5.339985 11 H 2.790715 4.216716 5.234271 6.217859 5.192160 12 C 3.930529 5.148243 6.416061 7.279442 6.688800 13 H 4.219894 5.284357 6.576190 7.372017 7.008695 14 C 5.116160 6.469576 7.637764 8.573717 7.786601 15 H 5.277263 6.685512 7.742940 8.720673 7.889397 16 H 5.277442 6.675763 7.780743 8.746493 7.782340 17 H 6.046838 7.324104 8.558384 9.450588 8.764172 18 H 4.209463 5.263298 6.610143 7.393184 6.877231 19 H 2.154655 2.823767 4.209530 4.902550 4.551777 20 H 1.102451 2.072999 2.656132 3.675592 2.949342 21 H 1.097802 2.145342 2.811160 3.816001 2.639194 22 H 2.776494 2.138233 1.270857 1.928170 1.865307 23 O 3.503578 3.322589 2.680709 3.277843 3.058114 24 C 4.551283 4.163516 3.561204 3.832648 4.156882 25 C 5.548092 4.818623 3.867524 3.745102 4.401369 26 H 6.471325 5.710923 4.852157 4.624796 5.458178 27 H 5.285060 4.302365 3.280283 2.902218 3.894046 28 H 5.946841 5.311944 4.182903 4.121160 4.456513 29 C 5.567866 5.484699 4.961306 5.337394 5.414224 30 H 5.304655 5.494977 5.219714 5.762891 5.663982 31 H 6.479731 6.289504 5.780972 6.017130 6.323959 32 H 5.982463 5.947341 5.240393 5.640696 5.490021 33 C 4.461245 3.981850 3.827804 4.000752 4.705295 34 H 4.103992 3.965424 4.135606 4.529122 4.976049 35 H 4.099525 3.313677 3.225605 3.226144 4.231596 36 H 5.525098 4.988723 4.812829 4.833479 5.711176 37 Br 3.087920 2.351208 3.164038 3.334381 3.408419 6 7 8 9 10 6 H 0.000000 7 C 2.742845 0.000000 8 H 2.569798 1.100434 0.000000 9 C 4.221406 1.533715 2.162405 0.000000 10 H 4.503606 2.166475 2.525318 1.100418 0.000000 11 H 4.722464 2.162448 3.069486 1.100511 1.758034 12 C 5.208582 2.563921 2.784637 1.534046 2.162135 13 H 5.135789 2.804680 2.574701 2.161212 2.501913 14 C 6.634830 3.933857 4.226397 2.560796 2.799982 15 H 6.870692 4.266496 4.472428 2.825412 2.618034 16 H 6.990902 4.249292 4.780416 2.832836 3.176189 17 H 7.384753 4.744344 4.901416 3.514519 3.800921 18 H 5.288098 2.770670 3.071210 2.160683 3.067333 19 H 2.926310 1.096686 1.760234 2.166970 3.074074 20 H 2.630680 2.166935 2.485723 2.821070 2.590471 21 H 3.062738 2.175994 3.075641 2.776182 3.060043 22 H 2.611983 4.131170 4.214629 5.139657 4.952063 23 O 3.666508 4.716376 4.683452 5.435728 4.960039 24 C 4.179246 5.573922 5.289263 6.368017 5.854671 25 C 4.832020 6.703951 6.464969 7.650919 7.240101 26 H 5.571775 7.518826 7.158259 8.476085 8.036000 27 H 4.277680 6.463376 6.257499 7.572609 7.316213 28 H 5.519628 7.230235 7.127471 8.078722 7.626252 29 C 5.532552 6.472021 6.160199 6.981864 6.260205 30 H 5.543006 6.030095 5.695655 6.347823 5.528893 31 H 6.193790 7.294467 6.861630 7.848337 7.129079 32 H 6.164737 7.028181 6.861495 7.453982 6.702612 33 C 3.603755 5.138449 4.578936 6.068400 5.657376 34 H 3.579853 4.540546 3.896604 5.306922 4.821914 35 H 2.783352 4.781924 4.236348 5.931911 5.717776 36 H 4.492932 6.099891 5.434288 7.018137 6.585118 37 Br 2.622380 3.465882 3.928923 4.774070 5.483148 11 12 13 14 15 11 H 0.000000 12 C 2.161389 0.000000 13 H 3.067212 1.099440 0.000000 14 C 2.769203 1.532215 2.162880 0.000000 15 H 3.115947 2.182794 2.532443 1.097252 0.000000 16 H 2.593215 2.182416 3.082692 1.097213 1.769871 17 H 3.782708 2.186297 2.502925 1.096348 1.771230 18 H 2.526493 1.099420 1.756827 2.163247 3.083436 19 H 2.511350 2.807957 3.155000 4.223101 4.792220 20 H 3.174104 4.236676 4.403202 5.277296 5.208262 21 H 2.560442 4.224654 4.754651 5.222243 5.420407 22 H 5.418282 6.503944 6.556279 7.636492 7.565014 23 O 5.790169 6.779319 6.746582 7.749210 7.476398 24 C 6.879524 7.569500 7.352695 8.584321 8.265812 25 C 8.086242 8.894876 8.710224 9.980443 9.725074 26 H 8.991835 9.637298 9.352545 10.732337 10.444909 27 H 7.977735 8.813153 8.662849 10.002569 9.866538 28 H 8.394574 9.412792 9.325641 10.414479 10.121748 29 C 7.510137 8.119929 7.856003 8.934678 8.434813 30 H 6.922421 7.402441 7.111064 8.110279 7.536522 31 H 8.453019 8.892394 8.523769 9.726195 9.208024 32 H 7.849746 8.687238 8.533334 9.415373 8.882210 33 C 6.775843 7.050922 6.649396 8.190314 7.947240 34 H 6.101782 6.189149 5.725553 7.266798 6.976086 35 H 6.613146 6.906546 6.543125 8.177937 8.081225 36 H 7.784084 7.891949 7.384635 9.020586 8.744435 37 Br 4.783751 5.658185 5.979276 7.008024 7.551612 16 17 18 19 20 16 H 0.000000 17 H 1.771289 0.000000 18 H 2.525638 2.509881 0.000000 19 H 4.426407 4.910365 2.564925 0.000000 20 H 5.522261 6.246440 4.756789 3.066582 0.000000 21 H 5.153588 6.212192 4.438057 2.549340 1.761070 22 H 7.870938 8.578807 6.893955 4.727616 2.374966 23 O 8.052494 8.702682 7.364537 5.530173 2.676411 24 C 9.018143 9.462664 8.174113 6.384769 3.746412 25 C 10.363794 10.869204 9.403493 7.377810 4.913998 26 H 11.188635 11.574948 10.161948 8.196984 5.823394 27 H 10.354327 10.879633 9.201532 6.997364 4.854319 28 H 10.710811 11.357928 9.946632 7.918059 5.280225 29 C 9.405881 9.799889 8.873783 7.407246 4.590989 30 H 8.621399 8.950504 8.235012 7.039023 4.257280 31 H 10.270636 10.533874 9.645460 8.211452 5.537702 32 H 9.787922 10.336668 9.455099 7.962337 4.992338 33 C 8.767729 8.950658 7.597568 5.892980 3.805531 34 H 7.906707 7.994932 6.814974 5.391640 3.377158 35 H 8.720018 8.922436 7.305717 5.372709 3.698362 36 H 9.666867 9.718327 8.443480 6.828470 4.883391 37 Br 7.029541 7.720507 5.303831 2.862353 4.087822 21 22 23 24 25 21 H 0.000000 22 H 3.219917 0.000000 23 O 3.968376 1.420081 0.000000 24 C 5.188649 2.354143 1.387329 0.000000 25 C 6.088327 2.901686 2.427754 1.552091 0.000000 26 H 7.089752 3.920286 3.388404 2.225171 1.099538 27 H 5.817102 2.621944 2.726462 2.189647 1.097210 28 H 6.316279 3.235879 2.666986 2.181088 1.097439 29 C 6.151855 3.698862 2.384453 1.549323 2.515189 30 H 5.911493 3.977377 2.641561 2.180788 3.476668 31 H 7.139336 4.555019 3.356214 2.222003 2.782766 32 H 6.396900 3.990601 2.639094 2.180929 2.759796 33 C 5.345856 2.876366 2.432911 1.552326 2.521826 34 H 5.049671 3.210699 2.683502 2.182412 3.481182 35 H 5.011471 2.586542 2.725400 2.190277 2.771880 36 H 6.434545 3.896497 3.392502 2.225188 2.793432 37 Br 3.167296 4.294144 5.606409 6.430260 6.845066 26 27 28 29 30 26 H 0.000000 27 H 1.776056 0.000000 28 H 1.779613 1.771711 0.000000 29 C 2.772864 3.479720 2.768963 0.000000 30 H 3.789286 4.331264 3.770486 1.097436 0.000000 31 H 2.587275 3.791522 3.144777 1.099599 1.780294 32 H 3.112881 3.772494 2.559489 1.097509 1.771961 33 C 2.801158 2.764458 3.480526 2.516225 2.761781 34 H 3.811181 3.770775 4.327085 2.763389 2.554463 35 H 3.153115 2.561184 3.771784 3.480949 3.771044 36 H 2.623447 3.130732 3.809038 2.781003 3.126395 37 Br 7.700053 6.107608 7.297140 7.812507 7.844834 31 32 33 34 35 31 H 0.000000 32 H 1.780381 0.000000 33 C 2.783023 3.477619 0.000000 34 H 3.133415 3.767546 1.097360 0.000000 35 H 3.795528 4.332344 1.097321 1.772553 0.000000 36 H 2.595340 3.795102 1.099641 1.778729 1.775234 37 Br 8.585200 8.241573 6.145885 6.155005 5.292409 36 37 36 H 0.000000 37 Br 7.051482 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.738380 0.165933 -0.587306 2 6 0 0.004427 -1.018415 -0.010191 3 6 0 1.165776 -1.487115 -0.722758 4 1 0 1.662914 -2.345412 -0.262468 5 1 0 0.992167 -1.665060 -1.790345 6 1 0 0.109717 -0.985930 1.073328 7 6 0 -1.858250 0.751178 0.277864 8 1 0 -1.440745 1.055869 1.249362 9 6 0 -2.551661 1.953875 -0.374044 10 1 0 -1.804894 2.727471 -0.608157 11 1 0 -2.982196 1.645378 -1.338717 12 6 0 -3.656172 2.565874 0.497052 13 1 0 -3.220159 2.906171 1.447241 14 6 0 -4.382123 3.733986 -0.178370 15 1 0 -3.683610 4.542032 -0.429575 16 1 0 -4.865217 3.413615 -1.109959 17 1 0 -5.158073 4.154447 0.472086 18 1 0 -4.383719 1.784285 0.758807 19 1 0 -2.594751 -0.033727 0.488130 20 1 0 0.049228 0.922903 -0.735864 21 1 0 -1.114567 -0.088490 -1.586766 22 1 0 1.956337 -0.492211 -0.706753 23 8 0 2.711805 0.696728 -0.886539 24 6 0 3.709938 0.878735 0.059657 25 6 0 4.762919 -0.259549 -0.007644 26 1 0 5.599346 -0.112813 0.690813 27 1 0 4.295449 -1.224758 0.224119 28 1 0 5.172201 -0.323268 -1.023912 29 6 0 4.423603 2.222464 -0.232707 30 1 0 3.698862 3.045351 -0.188305 31 1 0 5.235304 2.439746 0.476552 32 1 0 4.846959 2.205815 -1.245139 33 6 0 3.129784 0.933842 1.498441 34 1 0 2.383108 1.735163 1.565969 35 1 0 2.629064 -0.011191 1.744014 36 1 0 3.897612 1.116516 2.264129 37 35 0 -1.629541 -2.703731 0.124107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4277992 0.2478175 0.1660069 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1104.4474657446 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001653 -0.000558 0.004336 Ang= -0.54 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21789075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1732 930. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1327. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-14 for 1999 1970. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -3080.64484156 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0068 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 0.000024277 -0.000049343 -0.000008896 2 6 0.000025668 0.000227876 -0.000040329 3 6 -0.000043166 -0.000161549 -0.000039508 4 1 0.000048133 0.000014917 0.000011312 5 1 -0.000014812 0.000002867 -0.000025006 6 1 0.000071063 0.000031490 0.000023617 7 6 -0.000014196 0.000068697 0.000022128 8 1 0.000008310 -0.000015436 0.000082761 9 6 -0.000012787 0.000082975 -0.000002467 10 1 0.000001536 -0.000041128 -0.000065957 11 1 0.000003199 -0.000017435 0.000089150 12 6 -0.000009518 0.000004682 -0.000002270 13 1 -0.000016742 -0.000035599 0.000076577 14 6 -0.000012837 0.000073508 -0.000032418 15 1 -0.000013918 0.000014883 -0.000005864 16 1 0.000013310 0.000018357 -0.000010485 17 1 -0.000000072 -0.000013153 -0.000002148 18 1 0.000007169 -0.000044711 -0.000078460 19 1 0.000069841 -0.000095686 -0.000126108 20 1 0.000029486 -0.000052738 -0.000056553 21 1 0.000047033 -0.000000668 0.000083655 22 1 -0.000240967 0.000175508 -0.000035061 23 8 0.000541195 0.000005498 0.000307333 24 6 -0.000303446 -0.000041944 -0.000252108 25 6 -0.000051807 0.000038177 -0.000141005 26 1 -0.000002666 0.000000901 0.000037739 27 1 -0.000060502 -0.000051231 0.000073837 28 1 0.000098846 -0.000035641 -0.000093941 29 6 -0.000087999 0.000035716 0.000070420 30 1 -0.000023521 0.000037157 -0.000000327 31 1 -0.000039258 -0.000016118 0.000004190 32 1 0.000014438 0.000026726 -0.000012264 33 6 0.000003005 -0.000134464 0.000144720 34 1 0.000038770 -0.000058106 -0.000050885 35 1 -0.000014923 0.000014168 0.000002925 36 1 0.000015397 -0.000014329 -0.000005997 37 35 -0.000097540 0.000005178 0.000057693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541195 RMS 0.000093554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000652564 RMS 0.000097211 Search for a saddle point. Step number 25 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 13 14 17 18 19 20 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03735 -0.00052 0.00192 0.00311 0.00337 Eigenvalues --- 0.00354 0.00422 0.00451 0.00573 0.00656 Eigenvalues --- 0.00845 0.01088 0.01454 0.01723 0.02448 Eigenvalues --- 0.02914 0.03406 0.03443 0.03784 0.03986 Eigenvalues --- 0.04197 0.04259 0.04344 0.04370 0.04400 Eigenvalues --- 0.04530 0.04550 0.04598 0.04671 0.04697 Eigenvalues --- 0.04732 0.04754 0.04890 0.04907 0.04940 Eigenvalues --- 0.05244 0.05548 0.05853 0.06110 0.06451 Eigenvalues --- 0.06809 0.07103 0.07238 0.07631 0.08124 Eigenvalues --- 0.08559 0.09432 0.09785 0.10356 0.11010 Eigenvalues --- 0.11510 0.11669 0.11931 0.11966 0.12144 Eigenvalues --- 0.12448 0.12687 0.13133 0.13326 0.13803 Eigenvalues --- 0.13983 0.14289 0.14321 0.14730 0.15158 Eigenvalues --- 0.17044 0.17578 0.17953 0.19366 0.19605 Eigenvalues --- 0.22444 0.24184 0.24402 0.24986 0.25894 Eigenvalues --- 0.27530 0.31674 0.32655 0.32742 0.32827 Eigenvalues --- 0.32995 0.33039 0.33108 0.33274 0.33330 Eigenvalues --- 0.33390 0.33753 0.33905 0.33997 0.34037 Eigenvalues --- 0.34151 0.34227 0.34252 0.34357 0.34682 Eigenvalues --- 0.34808 0.34818 0.35191 0.35240 0.35409 Eigenvalues --- 0.35500 0.36416 0.39024 0.39575 0.40333 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 D20 1 0.70918 -0.44846 -0.39476 0.11741 -0.11570 A70 A44 D22 A18 D26 1 -0.11292 0.09679 0.08384 0.07807 -0.07651 RFO step: Lambda0=2.050327897D-07 Lambda=-9.35762753D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.21109307 RMS(Int)= 0.02486997 Iteration 2 RMS(Cart)= 0.14245458 RMS(Int)= 0.00608130 Iteration 3 RMS(Cart)= 0.01121528 RMS(Int)= 0.00114386 Iteration 4 RMS(Cart)= 0.00004805 RMS(Int)= 0.00114362 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85811 -0.00003 0.00000 -0.00145 -0.00080 2.85732 R2 2.89390 0.00005 0.00000 -0.00076 -0.00202 2.89188 R3 2.08333 -0.00001 0.00000 0.00073 0.00073 2.08407 R4 2.07454 -0.00000 0.00000 -0.00006 -0.00006 2.07448 R5 2.72289 -0.00010 0.00000 -0.00021 -0.00021 2.72267 R6 2.05811 -0.00002 0.00000 -0.00143 -0.00143 2.05668 R7 4.44314 0.00006 0.00000 0.00117 0.00181 4.44495 R8 2.06637 0.00002 0.00000 0.00053 0.00053 2.06689 R9 2.07142 -0.00001 0.00000 -0.00038 -0.00038 2.07104 R10 2.40157 -0.00005 0.00000 -0.00299 -0.00299 2.39858 R11 2.07952 0.00001 0.00000 0.00057 0.00057 2.08009 R12 2.89830 0.00001 0.00000 0.00032 0.00032 2.89862 R13 2.07244 -0.00002 0.00000 -0.00022 -0.00084 2.07159 R14 2.07949 -0.00000 0.00000 -0.00020 -0.00020 2.07929 R15 2.07967 -0.00001 0.00000 0.00001 0.00001 2.07968 R16 2.89893 0.00007 0.00000 0.00066 0.00066 2.89959 R17 2.07764 -0.00000 0.00000 0.00010 0.00010 2.07774 R18 2.89547 0.00003 0.00000 0.00013 0.00013 2.89559 R19 2.07760 -0.00001 0.00000 -0.00010 -0.00010 2.07750 R20 2.07351 0.00000 0.00000 -0.00008 -0.00008 2.07343 R21 2.07343 -0.00001 0.00000 0.00001 0.00001 2.07344 R22 2.07180 0.00000 0.00000 0.00002 0.00002 2.07181 R23 5.40906 -0.00000 0.00000 0.07504 0.07508 5.48414 R24 2.68356 -0.00012 0.00000 0.00819 0.00819 2.69175 R25 2.62167 -0.00028 0.00000 -0.00119 -0.00119 2.62048 R26 2.93303 -0.00012 0.00000 0.00104 0.00104 2.93407 R27 2.92780 -0.00002 0.00000 -0.00096 -0.00096 2.92684 R28 2.93347 -0.00008 0.00000 -0.00076 -0.00076 2.93271 R29 2.07783 0.00001 0.00000 0.00097 0.00097 2.07879 R30 2.07343 0.00010 0.00000 0.00200 0.00200 2.07542 R31 2.07386 0.00013 0.00000 0.00114 0.00114 2.07500 R32 2.07385 0.00001 0.00000 0.00056 0.00056 2.07441 R33 2.07794 -0.00002 0.00000 -0.00033 -0.00033 2.07761 R34 2.07399 0.00002 0.00000 -0.00102 -0.00102 2.07297 R35 2.07371 0.00003 0.00000 0.00104 0.00104 2.07475 R36 2.07364 -0.00001 0.00000 -0.00152 -0.00152 2.07212 R37 2.07802 -0.00002 0.00000 -0.00144 -0.00144 2.07658 A1 2.02956 -0.00005 0.00000 0.00440 0.00006 2.02962 A2 1.81133 -0.00000 0.00000 -0.00407 -0.00387 1.80746 A3 1.91156 -0.00001 0.00000 0.00067 0.00324 1.91481 A4 1.91364 -0.00001 0.00000 0.00011 0.00291 1.91654 A5 1.93086 0.00008 0.00000 0.00189 0.00157 1.93243 A6 1.85590 -0.00002 0.00000 -0.00416 -0.00475 1.85115 A7 2.05089 -0.00003 0.00000 -0.00359 -0.00387 2.04703 A8 1.98640 0.00005 0.00000 0.00320 0.00312 1.98952 A9 1.81499 0.00000 0.00000 0.00389 0.00359 1.81858 A10 2.00841 -0.00006 0.00000 -0.00210 -0.00185 2.00656 A11 1.93394 0.00009 0.00000 0.00437 0.00624 1.94017 A12 1.60254 -0.00002 0.00000 -0.00470 -0.00630 1.59624 A13 1.99719 0.00005 0.00000 0.00185 0.00182 1.99901 A14 1.98974 0.00020 0.00000 0.00218 0.00215 1.99190 A15 1.81368 -0.00049 0.00000 -0.00546 -0.00548 1.80820 A16 1.93324 -0.00008 0.00000 0.00022 0.00025 1.93349 A17 1.90326 0.00015 0.00000 -0.00769 -0.00769 1.89556 A18 1.81097 0.00016 0.00000 0.00850 0.00852 1.81949 A19 1.90406 -0.00002 0.00000 -0.00104 -0.00146 1.90260 A20 1.97161 0.00005 0.00000 0.00036 0.00430 1.97591 A21 1.90276 0.00001 0.00000 0.00305 -0.00246 1.90031 A22 1.90674 -0.00005 0.00000 -0.00178 -0.00303 1.90370 A23 1.85844 -0.00000 0.00000 -0.00291 -0.00087 1.85758 A24 1.91676 0.00001 0.00000 0.00210 0.00319 1.91995 A25 1.91229 -0.00000 0.00000 -0.00169 -0.00169 1.91060 A26 1.90672 0.00000 0.00000 0.00194 0.00194 1.90866 A27 1.97904 -0.00001 0.00000 0.00037 0.00036 1.97941 A28 1.85049 0.00000 0.00000 -0.00012 -0.00012 1.85038 A29 1.90599 -0.00002 0.00000 -0.00075 -0.00075 1.90524 A30 1.90489 0.00003 0.00000 0.00023 0.00022 1.90511 A31 1.90573 -0.00002 0.00000 -0.00078 -0.00078 1.90494 A32 1.97682 0.00005 0.00000 0.00006 0.00006 1.97688 A33 1.90503 -0.00000 0.00000 0.00127 0.00127 1.90630 A34 1.91017 -0.00003 0.00000 -0.00014 -0.00015 1.91003 A35 1.85117 0.00000 0.00000 -0.00035 -0.00034 1.85082 A36 1.91070 -0.00001 0.00000 -0.00009 -0.00009 1.91061 A37 1.93985 -0.00000 0.00000 -0.00069 -0.00069 1.93916 A38 1.93936 0.00001 0.00000 0.00065 0.00065 1.94001 A39 1.94569 -0.00000 0.00000 -0.00017 -0.00017 1.94552 A40 1.87647 -0.00000 0.00000 0.00006 0.00006 1.87652 A41 1.87964 -0.00000 0.00000 0.00030 0.00030 1.87994 A42 1.87978 -0.00000 0.00000 -0.00013 -0.00013 1.87966 A43 2.00068 -0.00000 0.00000 -0.05726 -0.06459 1.93609 A44 1.98913 -0.00065 0.00000 -0.01831 -0.01831 1.97082 A45 1.94155 -0.00008 0.00000 -0.01783 -0.01781 1.92374 A46 1.89282 0.00016 0.00000 0.00819 0.00822 1.90104 A47 1.94756 -0.00011 0.00000 0.01509 0.01508 1.96264 A48 1.89165 -0.00004 0.00000 0.00621 0.00621 1.89786 A49 1.89629 0.00011 0.00000 -0.00168 -0.00164 1.89464 A50 1.89259 -0.00003 0.00000 -0.01003 -0.01006 1.88253 A51 1.97215 0.00006 0.00000 0.00753 0.00753 1.97968 A52 1.92511 -0.00001 0.00000 -0.00747 -0.00747 1.91765 A53 1.91320 -0.00011 0.00000 0.00030 0.00028 1.91348 A54 1.88317 -0.00002 0.00000 -0.00080 -0.00078 1.88239 A55 1.88840 0.00003 0.00000 0.00042 0.00041 1.88881 A56 1.87908 0.00005 0.00000 -0.00018 -0.00019 1.87889 A57 1.91611 0.00002 0.00000 0.00177 0.00176 1.91788 A58 1.97109 -0.00004 0.00000 -0.00320 -0.00320 1.96789 A59 1.91623 0.00005 0.00000 0.00310 0.00310 1.91933 A60 1.88938 -0.00001 0.00000 -0.00240 -0.00240 1.88699 A61 1.87910 -0.00001 0.00000 0.00126 0.00125 1.88035 A62 1.88943 0.00000 0.00000 -0.00044 -0.00043 1.88899 A63 1.91480 -0.00012 0.00000 -0.00024 -0.00026 1.91453 A64 1.92558 0.00005 0.00000 0.00952 0.00952 1.93511 A65 1.97177 -0.00001 0.00000 -0.00908 -0.00908 1.96269 A66 1.88034 0.00002 0.00000 0.00134 0.00132 1.88166 A67 1.88700 0.00007 0.00000 -0.00009 -0.00011 1.88689 A68 1.88164 -0.00000 0.00000 -0.00120 -0.00117 1.88046 A69 1.12961 -0.00001 0.00000 0.02178 0.01817 1.14778 A70 3.07194 -0.00034 0.00000 0.01631 0.01630 3.08824 A71 3.30977 -0.00029 0.00000 -0.01722 -0.01722 3.29255 D1 -3.01207 0.00011 0.00000 -0.01718 -0.01885 -3.03092 D2 -0.59010 0.00002 0.00000 -0.02115 -0.02282 -0.61292 D3 1.12693 0.00001 0.00000 -0.02360 -0.02726 1.09967 D4 -0.90935 0.00007 0.00000 -0.01744 -0.01794 -0.92729 D5 1.51262 -0.00002 0.00000 -0.02140 -0.02191 1.49071 D6 -3.05354 -0.00003 0.00000 -0.02385 -0.02635 -3.07989 D7 1.06669 0.00004 0.00000 -0.02390 -0.02391 1.04278 D8 -2.79453 -0.00005 0.00000 -0.02786 -0.02788 -2.82241 D9 -1.07750 -0.00006 0.00000 -0.03031 -0.03232 -1.10982 D10 1.00913 -0.00007 0.00000 -0.16074 -0.16221 0.84692 D11 3.13332 -0.00011 0.00000 -0.16351 -0.16425 2.96907 D12 -1.01380 -0.00006 0.00000 -0.15838 -0.15903 -1.17282 D13 -1.03786 -0.00003 0.00000 -0.15844 -0.15940 -1.19726 D14 1.08632 -0.00007 0.00000 -0.16121 -0.16144 0.92489 D15 -3.06079 -0.00003 0.00000 -0.15608 -0.15621 3.06618 D16 -3.07932 -0.00005 0.00000 -0.15454 -0.15627 3.04759 D17 -0.95513 -0.00009 0.00000 -0.15731 -0.15831 -1.11345 D18 1.18093 -0.00004 0.00000 -0.15218 -0.15309 1.02784 D19 -3.14020 -0.00011 0.00000 -0.00049 -0.00085 -3.14104 D20 -0.88967 0.00001 0.00000 0.00362 0.00328 -0.88639 D21 1.06941 0.00001 0.00000 0.01148 0.01113 1.08054 D22 0.72986 -0.00006 0.00000 0.00140 0.00118 0.73105 D23 2.98039 0.00006 0.00000 0.00552 0.00531 2.98570 D24 -1.34371 0.00005 0.00000 0.01338 0.01316 -1.33055 D25 -1.05790 -0.00005 0.00000 0.00565 0.00621 -1.05169 D26 1.19262 0.00006 0.00000 0.00977 0.01034 1.20296 D27 -3.13147 0.00006 0.00000 0.01763 0.01819 -3.11329 D28 -0.55809 -0.00001 0.00000 0.07446 0.07442 -0.48366 D29 -2.77724 -0.00003 0.00000 0.07366 0.07299 -2.70425 D30 1.45080 0.00003 0.00000 0.07703 0.07638 1.52718 D31 1.67579 -0.00036 0.00000 -0.21321 -0.21321 1.46258 D32 -0.49962 -0.00006 0.00000 -0.20438 -0.20443 -0.70404 D33 -2.55514 -0.00025 0.00000 -0.20521 -0.20515 -2.76029 D34 -0.98665 0.00001 0.00000 0.00776 0.00617 -0.98048 D35 1.03354 0.00001 0.00000 0.00777 0.00618 1.03972 D36 -3.12090 0.00004 0.00000 0.00972 0.00813 -3.11277 D37 1.13602 -0.00002 0.00000 0.00541 0.00502 1.14105 D38 -3.12697 -0.00002 0.00000 0.00541 0.00503 -3.12194 D39 -0.99822 0.00002 0.00000 0.00736 0.00698 -0.99124 D40 -3.11487 -0.00004 0.00000 0.00206 0.00404 -3.11083 D41 -1.09468 -0.00004 0.00000 0.00207 0.00404 -1.09064 D42 1.03407 -0.00000 0.00000 0.00402 0.00599 1.04006 D43 0.33801 0.00007 0.00000 0.19230 0.18828 0.52629 D44 -1.71398 0.00008 0.00000 0.19353 0.19173 -1.52225 D45 2.50677 0.00014 0.00000 0.19619 0.19414 2.70091 D46 1.04584 -0.00008 0.00000 -0.05706 -0.05706 0.98878 D47 -3.10404 -0.00009 0.00000 -0.05777 -0.05777 3.12138 D48 -0.97057 -0.00008 0.00000 -0.05692 -0.05692 -1.02749 D49 -1.09190 -0.00006 0.00000 -0.05458 -0.05458 -1.14648 D50 1.04141 -0.00007 0.00000 -0.05529 -0.05529 0.98611 D51 -3.10831 -0.00005 0.00000 -0.05444 -0.05444 3.12043 D52 -3.10758 -0.00006 0.00000 -0.05415 -0.05415 3.12145 D53 -0.97427 -0.00008 0.00000 -0.05487 -0.05487 -1.02914 D54 1.15919 -0.00006 0.00000 -0.05401 -0.05401 1.10518 D55 -1.03555 -0.00000 0.00000 0.00443 0.00443 -1.03112 D56 1.05339 0.00000 0.00000 0.00448 0.00448 1.05787 D57 -3.13275 0.00000 0.00000 0.00464 0.00464 -3.12811 D58 1.09527 -0.00001 0.00000 0.00337 0.00337 1.09864 D59 -3.09897 -0.00001 0.00000 0.00341 0.00341 -3.09556 D60 -1.00193 -0.00000 0.00000 0.00357 0.00357 -0.99836 D61 3.11733 -0.00003 0.00000 0.00282 0.00282 3.12015 D62 -1.07692 -0.00002 0.00000 0.00286 0.00286 -1.07405 D63 1.02013 -0.00002 0.00000 0.00303 0.00303 1.02316 D64 0.15033 -0.00005 0.00000 -0.17799 -0.17387 -0.02354 D65 1.08880 0.00026 0.00000 0.37847 0.37846 1.46725 D66 -3.11562 0.00026 0.00000 0.38059 0.38052 -2.73511 D67 -1.03209 0.00025 0.00000 0.38261 0.38270 -0.64939 D68 3.08285 0.00007 0.00000 0.01640 0.01639 3.09924 D69 -1.09091 0.00008 0.00000 0.01519 0.01515 -1.07576 D70 0.97521 0.00007 0.00000 0.01063 0.01060 0.98581 D71 1.00339 -0.00005 0.00000 0.01308 0.01309 1.01648 D72 3.11281 -0.00004 0.00000 0.01187 0.01186 3.12467 D73 -1.10425 -0.00005 0.00000 0.00731 0.00731 -1.09695 D74 -1.04981 -0.00005 0.00000 0.02251 0.02254 -1.02726 D75 1.05962 -0.00004 0.00000 0.02129 0.02131 1.08093 D76 3.12574 -0.00005 0.00000 0.01674 0.01676 -3.14069 D77 1.03422 0.00001 0.00000 0.03856 0.03854 1.07276 D78 -3.13872 -0.00002 0.00000 0.03461 0.03459 -3.10413 D79 -1.02833 -0.00002 0.00000 0.03409 0.03407 -0.99426 D80 -3.13906 -0.00002 0.00000 0.02551 0.02552 -3.11354 D81 -1.02881 -0.00005 0.00000 0.02155 0.02156 -1.00725 D82 1.08158 -0.00005 0.00000 0.02104 0.02105 1.10262 D83 -1.08350 0.00007 0.00000 0.02140 0.02142 -1.06208 D84 1.02675 0.00004 0.00000 0.01745 0.01746 1.04421 D85 3.13714 0.00004 0.00000 0.01694 0.01694 -3.12911 D86 -0.99608 -0.00006 0.00000 -0.01188 -0.01188 -1.00796 D87 1.07285 -0.00007 0.00000 -0.00458 -0.00457 1.06828 D88 -3.10281 -0.00005 0.00000 -0.00553 -0.00554 -3.10835 D89 3.14019 0.00005 0.00000 0.00182 0.00184 -3.14115 D90 -1.07406 0.00003 0.00000 0.00912 0.00915 -1.06491 D91 1.03346 0.00005 0.00000 0.00817 0.00818 1.04165 D92 1.08759 0.00005 0.00000 0.00092 0.00091 1.08850 D93 -3.12666 0.00004 0.00000 0.00822 0.00822 -3.11845 D94 -1.01914 0.00006 0.00000 0.00728 0.00725 -1.01189 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 1.130904 0.001800 NO RMS Displacement 0.298996 0.001200 NO Predicted change in Energy=-8.877286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064600 -0.359831 0.286344 2 6 0 0.136093 -0.091485 1.772651 3 6 0 1.443814 0.094338 2.348128 4 1 0 1.443173 0.284878 3.425157 5 1 0 2.161580 -0.693612 2.093084 6 1 0 -0.627253 0.594042 2.135774 7 6 0 -1.336397 -0.404261 -0.327745 8 1 0 -1.902899 0.478029 0.007312 9 6 0 -1.323502 -0.439011 -1.861181 10 1 0 -0.761824 0.426718 -2.242915 11 1 0 -0.775298 -1.330617 -2.201260 12 6 0 -2.726367 -0.443049 -2.482731 13 1 0 -3.281117 0.436874 -2.126538 14 6 0 -2.709536 -0.449334 -4.014909 15 1 0 -2.180163 0.427741 -4.407816 16 1 0 -2.202120 -1.341990 -4.401667 17 1 0 -3.725267 -0.438348 -4.427421 18 1 0 -3.280992 -1.319707 -2.118774 19 1 0 -1.867256 -1.280286 0.062779 20 1 0 0.639703 0.471550 -0.154472 21 1 0 0.622298 -1.274872 0.048079 22 1 0 1.887367 1.124985 1.754757 23 8 0 2.456515 2.142954 0.936976 24 6 0 2.111046 3.421624 1.347575 25 6 0 3.062005 3.897259 2.479009 26 1 0 2.861088 4.924953 2.816037 27 1 0 2.968677 3.233333 3.348885 28 1 0 4.102529 3.847011 2.131902 29 6 0 2.245443 4.388686 0.145260 30 1 0 1.558912 4.085931 -0.656005 31 1 0 2.021528 5.431648 0.411386 32 1 0 3.265671 4.348283 -0.255796 33 6 0 0.649715 3.503862 1.863540 34 1 0 -0.039766 3.170636 1.076787 35 1 0 0.505440 2.852635 2.733850 36 1 0 0.365209 4.523727 2.157596 37 35 0 -0.966043 -1.928363 2.744178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512028 0.000000 3 C 2.521796 1.440776 0.000000 4 H 3.488303 2.140299 1.093754 0.000000 5 H 2.788018 2.137248 1.095948 1.802212 0.000000 6 H 2.192927 1.088349 2.141054 2.458608 3.072045 7 C 1.530318 2.584129 3.890819 4.720720 4.263799 8 H 2.156599 2.756494 4.102088 4.786979 4.716267 9 C 2.558312 3.931402 5.065647 6.010313 5.277009 10 H 2.774669 4.147236 5.104213 6.083516 5.348114 11 H 2.799291 4.261226 5.258506 6.260032 5.241414 12 C 3.932455 5.140579 6.404404 7.267605 6.700216 13 H 4.201257 5.211541 6.516512 7.291319 6.978979 14 C 5.119044 6.459219 7.618013 8.552113 7.816330 15 H 5.262544 6.620635 7.673796 8.631595 7.897459 16 H 5.299067 6.719614 7.804845 8.786014 7.851373 17 H 6.048871 7.312408 8.538807 9.428617 8.788465 18 H 4.230714 5.322423 6.654061 7.458391 6.910378 19 H 2.151578 2.889692 4.251540 4.971345 4.549489 20 H 1.102840 2.069887 2.655539 3.673438 2.953848 21 H 1.097769 2.147312 2.799973 3.809371 2.624747 22 H 2.771893 2.132388 1.269276 1.921802 1.870014 23 O 3.522572 3.327977 2.685841 3.266550 3.077284 24 C 4.428719 4.052538 3.537956 3.821200 4.182523 25 C 5.649339 4.996997 4.134958 4.070025 4.694230 26 H 6.492198 5.803353 5.055932 4.889970 5.707911 27 H 5.542892 4.643540 3.630429 3.320597 4.201112 28 H 6.116247 5.601198 4.604137 4.629629 4.938223 29 C 5.227274 5.212456 4.892511 5.314377 5.443418 30 H 4.783910 5.037220 4.997087 5.578286 5.546596 31 H 6.114445 5.992738 5.707154 5.992207 6.353466 32 H 5.719013 5.798310 5.309956 5.777730 5.670710 33 C 4.214028 3.632986 3.534158 3.664707 4.467350 34 H 3.619377 3.340148 3.644301 4.005190 4.561929 35 H 4.062581 3.119000 2.938967 2.819685 3.966012 36 H 5.238425 4.636902 4.562804 4.553741 5.518309 37 Br 3.092485 2.352167 3.171054 3.341630 3.424990 6 7 8 9 10 6 H 0.000000 7 C 2.751077 0.000000 8 H 2.484166 1.100738 0.000000 9 C 4.186599 1.533883 2.160539 0.000000 10 H 4.383951 2.165303 2.523531 1.100314 0.000000 11 H 4.747220 2.164030 3.069279 1.100519 1.757881 12 C 5.178072 2.564661 2.779712 1.534396 2.161813 13 H 5.023445 2.779406 2.540570 2.160982 2.522000 14 C 6.576887 3.934808 4.205820 2.561199 2.775069 15 H 6.727388 4.248664 4.424111 2.823203 2.588142 16 H 6.997612 4.269151 4.779236 2.835739 3.140540 17 H 7.330693 4.745019 4.881356 3.514835 3.781852 18 H 5.367117 2.797727 3.106644 2.161885 3.067836 19 H 3.057454 1.096240 1.759551 2.169109 3.074422 20 H 2.620192 2.168419 2.547752 2.756111 2.515529 21 H 3.068011 2.176165 3.074238 2.851328 3.171728 22 H 2.598150 4.131350 4.223532 5.082397 4.846356 23 O 3.653200 4.740676 4.758229 5.365142 4.838892 24 C 4.014319 5.415622 5.154883 6.082494 5.487665 25 C 4.963836 6.762165 6.515420 7.541429 6.997349 26 H 5.602505 7.476815 7.096453 8.255863 7.678060 27 H 4.622576 6.729292 6.518441 7.684641 7.284364 28 H 5.740440 7.328376 7.206184 7.984767 7.382368 29 C 5.158861 6.002138 5.702720 6.330074 5.517629 30 H 4.976609 5.352793 5.043916 5.498714 4.614535 31 H 5.778580 6.773464 6.332673 7.128704 6.312027 32 H 5.913441 6.615956 6.462369 6.823192 5.962216 33 C 3.189327 4.901000 4.372309 5.771774 5.322051 34 H 2.847004 4.053869 3.444586 4.827958 4.367021 35 H 2.596522 4.834573 4.344291 5.940898 5.679720 36 H 4.053132 5.775591 5.112310 6.605383 6.117204 37 Br 2.616766 3.449168 3.762825 4.853378 5.518987 11 12 13 14 15 11 H 0.000000 12 C 2.161868 0.000000 13 H 3.067366 1.099493 0.000000 14 C 2.794147 1.532283 2.162871 0.000000 15 H 3.151881 2.182330 2.533063 1.097211 0.000000 16 H 2.622545 2.182944 3.082986 1.097218 1.769877 17 H 3.801875 2.186239 2.501469 1.096356 1.771395 18 H 2.507075 1.099365 1.756597 2.163201 3.083036 19 H 2.514116 2.814012 3.121017 4.245875 4.795986 20 H 3.072357 4.193771 4.388972 5.193111 5.103381 21 H 2.648756 4.279076 4.784943 5.318881 5.532420 22 H 5.363752 6.457675 6.500090 7.543144 7.416754 23 O 5.688483 6.726372 6.724303 7.611124 7.280628 24 C 6.596136 7.280626 7.074858 8.184043 7.778325 25 C 7.997531 8.772821 8.568578 9.714655 9.324497 26 H 8.805040 9.386801 9.071857 10.323596 9.890560 27 H 8.102537 8.941872 8.767005 10.001480 9.723596 28 H 8.329305 9.291570 9.180499 10.131441 9.691828 29 C 6.880514 7.414236 7.163850 8.078692 7.483687 30 H 6.097159 6.497092 6.237304 7.076052 6.437322 31 H 7.770225 8.088911 7.714070 8.749915 8.118990 32 H 7.236309 7.988781 7.852339 8.535289 7.890946 33 C 6.474987 6.772452 6.385811 7.840184 7.536619 34 H 5.616750 5.739922 5.314236 6.793910 6.495047 35 H 6.595089 6.965546 6.617952 8.172198 8.005996 36 H 7.387404 7.467218 6.953551 8.502071 8.146205 37 Br 4.985082 5.711872 5.888785 7.135303 7.627341 16 17 18 19 20 16 H 0.000000 17 H 1.771217 0.000000 18 H 2.525087 2.510782 0.000000 19 H 4.477413 4.931832 2.599880 0.000000 20 H 5.422504 6.175676 4.736975 3.066101 0.000000 21 H 5.270871 6.295331 4.464631 2.489604 1.758215 22 H 7.791753 8.494998 6.905989 4.769204 2.372508 23 O 7.896128 8.582209 7.365230 5.583708 2.699196 24 C 8.622599 9.072625 7.973071 6.291705 3.622697 25 C 10.124448 10.609587 9.412223 7.546042 4.953610 26 H 10.816927 11.163009 10.053521 8.273008 5.795798 27 H 10.379874 10.897756 9.470155 7.386306 5.032403 28 H 10.457622 11.075352 9.963915 8.136878 5.349057 29 C 8.561309 8.936390 8.261543 7.004167 4.244078 30 H 7.591948 7.912979 7.401708 6.407150 3.763008 31 H 9.321312 9.533969 8.949817 7.764936 5.179982 32 H 8.914269 9.443914 8.857516 7.624252 4.683485 33 C 8.418317 8.617290 7.387563 5.697891 3.642443 34 H 7.419773 7.543473 6.393773 4.917178 3.043475 35 H 8.708695 8.945013 7.435957 5.463089 3.745664 36 H 9.166338 9.204164 8.107271 6.561915 4.673451 37 Br 7.275632 7.827215 5.420125 2.902084 4.091475 21 22 23 24 25 21 H 0.000000 22 H 3.205068 0.000000 23 O 3.979450 1.424414 0.000000 24 C 5.095305 2.343156 1.386700 0.000000 25 C 6.213898 3.096744 2.412896 1.552641 0.000000 26 H 7.149238 4.063768 3.381430 2.231354 1.100051 27 H 6.060093 2.855803 2.696023 2.185458 1.098267 28 H 6.533606 3.529676 2.653492 2.182229 1.098043 29 C 5.892362 3.656562 2.390539 1.548817 2.520845 30 H 5.487366 3.832344 2.668041 2.181855 3.481839 31 H 6.860557 4.513313 3.358715 2.219158 2.777051 32 H 6.220903 4.041249 2.634561 2.182351 2.779220 33 C 5.112040 2.683780 2.444406 1.551926 2.520458 34 H 4.610760 2.891051 2.703164 2.182273 3.480689 35 H 4.925783 2.419323 2.745741 2.196242 2.773483 36 H 6.175752 3.745757 3.395814 2.217817 2.787199 37 Br 3.196690 4.294628 5.617429 6.327822 7.087549 26 27 28 29 30 26 H 0.000000 27 H 1.776818 0.000000 28 H 1.780780 1.772926 0.000000 29 C 2.792785 3.481540 2.772891 0.000000 30 H 3.801933 4.330532 3.781468 1.097730 0.000000 31 H 2.596911 3.789272 3.130785 1.099423 1.778846 32 H 3.151570 3.784844 2.579284 1.096970 1.772575 33 C 2.795876 2.767133 3.480186 2.506342 2.741086 34 H 3.810194 3.770557 4.327743 2.752012 2.529052 35 H 3.138524 2.567243 3.780235 3.476761 3.757917 36 H 2.612267 3.140436 3.798179 2.757356 3.087546 37 Br 7.849843 6.518497 7.708453 7.548055 7.355840 31 32 33 34 35 31 H 0.000000 32 H 1.779524 0.000000 33 C 2.776146 3.471003 0.000000 34 H 3.131113 3.753471 1.097909 0.000000 35 H 3.787304 4.335185 1.096518 1.773199 0.000000 36 H 2.572346 3.777291 1.098880 1.778485 1.773213 37 Br 8.278724 8.142698 5.735439 5.444077 5.002330 36 37 36 H 0.000000 37 Br 6.614059 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.726843 0.097852 -0.683930 2 6 0 0.007911 -1.075462 -0.075901 3 6 0 1.150517 -1.582390 -0.792358 4 1 0 1.647394 -2.430725 -0.313048 5 1 0 0.958867 -1.791443 -1.850974 6 1 0 0.135427 -1.006885 1.002774 7 6 0 -1.841299 0.713402 0.165163 8 1 0 -1.461684 0.887212 1.183645 9 6 0 -2.374786 2.034453 -0.403179 10 1 0 -1.543034 2.744841 -0.522463 11 1 0 -2.774093 1.861850 -1.414072 12 6 0 -3.464501 2.676133 0.465809 13 1 0 -3.072076 2.829503 1.481370 14 6 0 -3.975072 4.009531 -0.090300 15 1 0 -3.159305 4.737471 -0.182499 16 1 0 -4.416364 3.880111 -1.086492 17 1 0 -4.741630 4.448090 0.559355 18 1 0 -4.305528 1.975486 0.567649 19 1 0 -2.658059 -0.011845 0.258226 20 1 0 0.069209 0.842287 -0.852377 21 1 0 -1.102371 -0.175624 -1.678559 22 1 0 1.953089 -0.599190 -0.808378 23 8 0 2.749606 0.564771 -1.007656 24 6 0 3.571859 0.847901 0.072470 25 6 0 4.882790 0.021068 -0.019738 26 1 0 5.594011 0.236972 0.791225 27 1 0 4.650542 -1.051867 0.012865 28 1 0 5.381068 0.224961 -0.976736 29 6 0 3.931010 2.354318 0.048983 30 1 0 3.018436 2.957248 0.142224 31 1 0 4.614685 2.641140 0.860803 32 1 0 4.405332 2.611519 -0.906114 33 6 0 2.889884 0.542313 1.432617 34 1 0 1.958915 1.118090 1.517367 35 1 0 2.634859 -0.521208 1.511585 36 1 0 3.528832 0.797974 2.289308 37 35 0 -1.646348 -2.730253 0.164478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4082257 0.2674964 0.1715718 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1111.9708582988 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999938 -0.008585 0.004119 0.005745 Ang= -1.27 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21450828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1017. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 2295 210. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 427. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2283 201. Error on total polarization charges = 0.01090 SCF Done: E(RB3LYP) = -3080.64429213 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0068 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 0.000346220 0.000144127 0.000053425 2 6 0.000124251 -0.001164428 -0.000171933 3 6 0.000251906 0.000489282 0.000143670 4 1 -0.000084687 -0.000181465 -0.000026000 5 1 0.000051038 -0.000008348 -0.000131412 6 1 0.000007187 0.000061068 -0.000481368 7 6 -0.000400104 0.000181233 -0.000143728 8 1 0.000039036 -0.000057892 -0.000153239 9 6 0.000176397 -0.000413797 0.000018045 10 1 -0.000068703 0.000100050 0.000079467 11 1 0.000128637 0.000081602 -0.000119890 12 6 0.000055318 -0.000117066 0.000093880 13 1 0.000066060 0.000061112 -0.000074631 14 6 0.000015835 -0.000115601 0.000044667 15 1 -0.000044538 0.000022124 -0.000024964 16 1 0.000051114 0.000024519 -0.000010133 17 1 0.000012939 -0.000053448 0.000001015 18 1 -0.000030620 0.000041951 0.000072985 19 1 -0.000666130 0.000248147 0.000003087 20 1 -0.000248456 0.000131427 0.000170708 21 1 0.000016326 -0.000018638 0.000025873 22 1 0.000659933 -0.000984434 0.000269752 23 8 -0.001885779 -0.000734091 -0.000340598 24 6 0.000913130 0.000428115 0.000790751 25 6 -0.000114806 0.000418095 0.000324577 26 1 0.000012178 0.000002490 -0.000196288 27 1 0.000261505 0.000159162 -0.000270183 28 1 -0.000366250 0.000094208 0.000139067 29 6 0.000177391 0.000394543 -0.000181653 30 1 0.000423597 -0.000171169 0.000088835 31 1 0.000024220 0.000187134 -0.000058723 32 1 0.000222148 -0.000042161 -0.000005631 33 6 -0.000219805 0.000060972 -0.000302755 34 1 -0.000293568 0.000281093 0.000459387 35 1 0.000132695 0.000282636 0.000148799 36 1 -0.000061190 0.000128528 -0.000130104 37 35 0.000315575 0.000038920 -0.000104757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885779 RMS 0.000337747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006374361 RMS 0.000571964 Search for a saddle point. Step number 26 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 15 16 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03709 0.00010 0.00114 0.00230 0.00324 Eigenvalues --- 0.00362 0.00425 0.00432 0.00558 0.00624 Eigenvalues --- 0.00870 0.01090 0.01450 0.01715 0.02411 Eigenvalues --- 0.02894 0.03349 0.03412 0.03770 0.03981 Eigenvalues --- 0.04191 0.04257 0.04342 0.04366 0.04401 Eigenvalues --- 0.04510 0.04547 0.04597 0.04673 0.04693 Eigenvalues --- 0.04731 0.04749 0.04890 0.04907 0.04940 Eigenvalues --- 0.05230 0.05536 0.05844 0.06058 0.06412 Eigenvalues --- 0.06809 0.07103 0.07237 0.07597 0.08110 Eigenvalues --- 0.08526 0.09549 0.09773 0.10360 0.10985 Eigenvalues --- 0.11488 0.11669 0.11933 0.11968 0.12153 Eigenvalues --- 0.12440 0.12688 0.13113 0.13325 0.13803 Eigenvalues --- 0.13942 0.14288 0.14324 0.14739 0.15158 Eigenvalues --- 0.17044 0.17574 0.17946 0.19279 0.19595 Eigenvalues --- 0.22431 0.24188 0.24402 0.24983 0.25895 Eigenvalues --- 0.27456 0.31654 0.32515 0.32741 0.32827 Eigenvalues --- 0.32994 0.33039 0.33107 0.33275 0.33327 Eigenvalues --- 0.33390 0.33744 0.33905 0.33996 0.34034 Eigenvalues --- 0.34152 0.34226 0.34251 0.34356 0.34681 Eigenvalues --- 0.34807 0.34817 0.35191 0.35238 0.35409 Eigenvalues --- 0.35498 0.36409 0.39023 0.39564 0.40348 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 D20 1 -0.71021 0.44886 0.39617 -0.11724 0.11456 A70 A44 D22 A18 D2 1 0.10855 -0.09792 -0.08471 -0.07854 0.07476 RFO step: Lambda0=1.872547909D-05 Lambda=-9.52364881D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11899551 RMS(Int)= 0.00218271 Iteration 2 RMS(Cart)= 0.00467939 RMS(Int)= 0.00025093 Iteration 3 RMS(Cart)= 0.00000702 RMS(Int)= 0.00025091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85732 -0.00004 0.00000 0.00041 0.00054 2.85786 R2 2.89188 0.00052 0.00000 0.00315 0.00286 2.89474 R3 2.08407 -0.00010 0.00000 -0.00024 -0.00024 2.08382 R4 2.07448 0.00002 0.00000 -0.00019 -0.00019 2.07430 R5 2.72267 0.00052 0.00000 -0.00193 -0.00193 2.72074 R6 2.05668 -0.00013 0.00000 0.00024 0.00024 2.05693 R7 4.44495 -0.00018 0.00000 0.00592 0.00598 4.45093 R8 2.06689 -0.00006 0.00000 -0.00016 -0.00016 2.06673 R9 2.07104 0.00007 0.00000 0.00044 0.00044 2.07148 R10 2.39858 0.00009 0.00000 0.00079 0.00079 2.39937 R11 2.08009 -0.00011 0.00000 -0.00041 -0.00041 2.07968 R12 2.89862 -0.00014 0.00000 -0.00076 -0.00076 2.89786 R13 2.07159 0.00009 0.00000 0.00036 0.00028 2.07187 R14 2.07929 0.00001 0.00000 0.00003 0.00003 2.07932 R15 2.07968 0.00003 0.00000 0.00008 0.00008 2.07976 R16 2.89959 -0.00012 0.00000 -0.00041 -0.00041 2.89918 R17 2.07774 -0.00000 0.00000 0.00000 0.00000 2.07774 R18 2.89559 -0.00004 0.00000 -0.00036 -0.00036 2.89524 R19 2.07750 0.00001 0.00000 0.00015 0.00015 2.07765 R20 2.07343 -0.00000 0.00000 0.00003 0.00003 2.07346 R21 2.07344 0.00000 0.00000 -0.00005 -0.00005 2.07339 R22 2.07181 -0.00001 0.00000 0.00002 0.00002 2.07184 R23 5.48414 0.00005 0.00000 -0.04238 -0.04230 5.44184 R24 2.69175 0.00056 0.00000 -0.01651 -0.01651 2.67524 R25 2.62048 0.00197 0.00000 -0.00010 -0.00010 2.62038 R26 2.93407 0.00007 0.00000 -0.00033 -0.00033 2.93374 R27 2.92684 0.00045 0.00000 0.00256 0.00256 2.92940 R28 2.93271 0.00049 0.00000 0.00015 0.00015 2.93286 R29 2.07879 -0.00006 0.00000 -0.00040 -0.00040 2.07839 R30 2.07542 -0.00034 0.00000 -0.00050 -0.00050 2.07492 R31 2.07500 -0.00039 0.00000 -0.00085 -0.00085 2.07415 R32 2.07441 -0.00028 0.00000 -0.00070 -0.00070 2.07371 R33 2.07761 0.00016 0.00000 0.00047 0.00047 2.07808 R34 2.07297 0.00021 0.00000 0.00067 0.00067 2.07365 R35 2.07475 -0.00023 0.00000 -0.00033 -0.00033 2.07441 R36 2.07212 -0.00007 0.00000 0.00093 0.00093 2.07305 R37 2.07658 0.00010 0.00000 0.00040 0.00040 2.07699 A1 2.02962 0.00018 0.00000 -0.00356 -0.00454 2.02508 A2 1.80746 -0.00001 0.00000 0.00714 0.00716 1.81462 A3 1.91481 -0.00016 0.00000 -0.00399 -0.00340 1.91141 A4 1.91654 0.00002 0.00000 -0.00179 -0.00113 1.91541 A5 1.93243 -0.00012 0.00000 -0.00049 -0.00060 1.93183 A6 1.85115 0.00011 0.00000 0.00386 0.00373 1.85488 A7 2.04703 0.00051 0.00000 0.00712 0.00705 2.05408 A8 1.98952 -0.00037 0.00000 -0.00350 -0.00353 1.98599 A9 1.81858 -0.00012 0.00000 -0.00445 -0.00453 1.81406 A10 2.00656 0.00005 0.00000 0.00137 0.00142 2.00798 A11 1.94017 -0.00037 0.00000 -0.00586 -0.00539 1.93478 A12 1.59624 0.00014 0.00000 0.00266 0.00228 1.59853 A13 1.99901 -0.00009 0.00000 0.00068 0.00063 1.99965 A14 1.99190 -0.00072 0.00000 -0.00227 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1.91765 0.00026 0.00000 -0.00110 -0.00110 1.91655 A53 1.91348 0.00000 0.00000 0.00195 0.00196 1.91544 A54 1.88239 0.00008 0.00000 0.00328 0.00328 1.88567 A55 1.88881 -0.00001 0.00000 -0.00118 -0.00118 1.88763 A56 1.87889 -0.00013 0.00000 -0.00138 -0.00138 1.87751 A57 1.91788 -0.00007 0.00000 0.00082 0.00081 1.91869 A58 1.96789 0.00026 0.00000 0.00394 0.00394 1.97183 A59 1.91933 -0.00019 0.00000 -0.00492 -0.00492 1.91440 A60 1.88699 0.00007 0.00000 0.00203 0.00202 1.88901 A61 1.88035 -0.00003 0.00000 -0.00250 -0.00250 1.87785 A62 1.88899 -0.00004 0.00000 0.00045 0.00046 1.88945 A63 1.91453 0.00087 0.00000 0.00524 0.00524 1.91977 A64 1.93511 -0.00016 0.00000 -0.00166 -0.00166 1.93344 A65 1.96269 -0.00024 0.00000 -0.00139 -0.00140 1.96129 A66 1.88166 -0.00014 0.00000 0.00073 0.00073 1.88239 A67 1.88689 -0.00037 0.00000 -0.00192 -0.00192 1.88496 A68 1.88046 0.00001 0.00000 -0.00103 -0.00103 1.87943 A69 1.14778 0.00022 0.00000 -0.00781 -0.00868 1.13911 A70 3.08824 0.00030 0.00000 0.00062 0.00062 3.08886 A71 3.29255 0.00205 0.00000 0.03665 0.03663 3.32918 D1 -3.03092 -0.00038 0.00000 0.01445 0.01408 -3.01684 D2 -0.61292 -0.00013 0.00000 0.02120 0.02082 -0.59210 D3 1.09967 -0.00014 0.00000 0.02096 0.02012 1.11978 D4 -0.92729 -0.00026 0.00000 0.01529 0.01517 -0.91212 D5 1.49071 -0.00001 0.00000 0.02204 0.02191 1.51262 D6 -3.07989 -0.00002 0.00000 0.02179 0.02121 -3.05868 D7 1.04278 -0.00021 0.00000 0.02154 0.02152 1.06430 D8 -2.82241 0.00004 0.00000 0.02829 0.02827 -2.79414 D9 -1.10982 0.00003 0.00000 0.02804 0.02756 -1.08226 D10 0.84692 0.00015 0.00000 0.06780 0.06745 0.91437 D11 2.96907 0.00037 0.00000 0.07227 0.07207 3.04114 D12 -1.17282 0.00012 0.00000 0.06776 0.06753 -1.10529 D13 -1.19726 0.00004 0.00000 0.06222 0.06201 -1.13525 D14 0.92489 0.00025 0.00000 0.06669 0.06663 0.99152 D15 3.06618 0.00001 0.00000 0.06218 0.06209 3.12827 D16 3.04759 -0.00003 0.00000 0.05887 0.05849 3.10608 D17 -1.11345 0.00018 0.00000 0.06334 0.06311 -1.05034 D18 1.02784 -0.00007 0.00000 0.05883 0.05857 1.08642 D19 -3.14104 0.00039 0.00000 0.03520 0.03512 -3.10592 D20 -0.88639 0.00002 0.00000 0.03497 0.03490 -0.85149 D21 1.08054 0.00006 0.00000 0.03401 0.03395 1.11449 D22 0.73105 0.00030 0.00000 0.03032 0.03026 0.76130 D23 2.98570 -0.00007 0.00000 0.03009 0.03003 3.01573 D24 -1.33055 -0.00002 0.00000 0.02913 0.02908 -1.30147 D25 -1.05169 0.00030 0.00000 0.02970 0.02982 -1.02187 D26 1.20296 -0.00007 0.00000 0.02947 0.02960 1.23256 D27 -3.11329 -0.00002 0.00000 0.02851 0.02864 -3.08464 D28 -0.48366 0.00003 0.00000 -0.03924 -0.03925 -0.52292 D29 -2.70425 -0.00029 0.00000 -0.04143 -0.04161 -2.74586 D30 1.52718 -0.00033 0.00000 -0.04278 -0.04294 1.48424 D31 1.46258 0.00133 0.00000 0.06627 0.06633 1.52891 D32 -0.70404 0.00014 0.00000 0.05279 0.05273 -0.65131 D33 -2.76029 0.00068 0.00000 0.06022 0.06022 -2.70007 D34 -0.98048 -0.00017 0.00000 -0.01774 -0.01808 -0.99856 D35 1.03972 -0.00013 0.00000 -0.01566 -0.01601 1.02371 D36 -3.11277 -0.00024 0.00000 -0.01873 -0.01907 -3.13184 D37 1.14105 -0.00003 0.00000 -0.01397 -0.01406 1.12699 D38 -3.12194 0.00001 0.00000 -0.01190 -0.01198 -3.13392 D39 -0.99124 -0.00010 0.00000 -0.01496 -0.01504 -1.00629 D40 -3.11083 -0.00008 0.00000 -0.01691 -0.01648 -3.12732 D41 -1.09064 -0.00005 0.00000 -0.01483 -0.01441 -1.10504 D42 1.04006 -0.00016 0.00000 -0.01790 -0.01747 1.02259 D43 0.52629 -0.00022 0.00000 -0.08251 -0.08337 0.44293 D44 -1.52225 -0.00030 0.00000 -0.08421 -0.08462 -1.60687 D45 2.70091 -0.00038 0.00000 -0.08391 -0.08438 2.61653 D46 0.98878 0.00008 0.00000 0.04693 0.04693 1.03571 D47 3.12138 0.00013 0.00000 0.04819 0.04819 -3.11362 D48 -1.02749 0.00010 0.00000 0.04788 0.04787 -0.97961 D49 -1.14648 0.00006 0.00000 0.04525 0.04525 -1.10123 D50 0.98611 0.00010 0.00000 0.04650 0.04650 1.03262 D51 3.12043 0.00007 0.00000 0.04619 0.04619 -3.11656 D52 3.12145 0.00002 0.00000 0.04382 0.04382 -3.11791 D53 -1.02914 0.00007 0.00000 0.04508 0.04508 -0.98406 D54 1.10518 0.00003 0.00000 0.04476 0.04476 1.14995 D55 -1.03112 -0.00007 0.00000 0.00018 0.00018 -1.03094 D56 1.05787 -0.00006 0.00000 0.00074 0.00074 1.05861 D57 -3.12811 -0.00007 0.00000 0.00023 0.00023 -3.12788 D58 1.09864 -0.00002 0.00000 0.00143 0.00143 1.10007 D59 -3.09556 -0.00001 0.00000 0.00199 0.00199 -3.09357 D60 -0.99836 -0.00002 0.00000 0.00148 0.00148 -0.99687 D61 3.12015 -0.00002 0.00000 0.00125 0.00125 3.12140 D62 -1.07405 -0.00001 0.00000 0.00182 0.00182 -1.07224 D63 1.02316 -0.00002 0.00000 0.00130 0.00130 1.02446 D64 -0.02354 0.00007 0.00000 0.07990 0.08073 0.05719 D65 1.46725 -0.00009 0.00000 -0.03217 -0.03216 1.43509 D66 -2.73511 -0.00069 0.00000 -0.03871 -0.03871 -2.77382 D67 -0.64939 -0.00015 0.00000 -0.03304 -0.03306 -0.68245 D68 3.09924 -0.00060 0.00000 0.03503 0.03502 3.13426 D69 -1.07576 -0.00045 0.00000 0.03737 0.03737 -1.03839 D70 0.98581 -0.00044 0.00000 0.03621 0.03620 1.02201 D71 1.01648 0.00024 0.00000 0.04328 0.04329 1.05977 D72 3.12467 0.00039 0.00000 0.04562 0.04563 -3.11288 D73 -1.09695 0.00039 0.00000 0.04445 0.04446 -1.05249 D74 -1.02726 0.00014 0.00000 0.03913 0.03912 -0.98814 D75 1.08093 0.00029 0.00000 0.04147 0.04147 1.12240 D76 -3.14069 0.00029 0.00000 0.04030 0.04030 -3.10039 D77 1.07276 -0.00003 0.00000 0.00921 0.00920 1.08196 D78 -3.10413 0.00018 0.00000 0.01501 0.01500 -3.08913 D79 -0.99426 0.00017 0.00000 0.01477 0.01475 -0.97951 D80 -3.11354 0.00001 0.00000 0.00798 0.00799 -3.10555 D81 -1.00725 0.00022 0.00000 0.01378 0.01380 -0.99345 D82 1.10262 0.00021 0.00000 0.01354 0.01355 1.11617 D83 -1.06208 -0.00062 0.00000 0.00582 0.00582 -1.05626 D84 1.04421 -0.00041 0.00000 0.01162 0.01163 1.05584 D85 -3.12911 -0.00042 0.00000 0.01138 0.01138 -3.11773 D86 -1.00796 0.00030 0.00000 0.03973 0.03972 -0.96824 D87 1.06828 0.00058 0.00000 0.04293 0.04292 1.11120 D88 -3.10835 0.00033 0.00000 0.03947 0.03947 -3.06888 D89 -3.14115 -0.00043 0.00000 0.03471 0.03471 -3.10645 D90 -1.06491 -0.00015 0.00000 0.03791 0.03791 -1.02701 D91 1.04165 -0.00041 0.00000 0.03445 0.03445 1.07610 D92 1.08850 0.00006 0.00000 0.03745 0.03745 1.12595 D93 -3.11845 0.00034 0.00000 0.04064 0.04065 -3.07779 D94 -1.01189 0.00009 0.00000 0.03719 0.03720 -0.97469 Item Value Threshold Converged? Maximum Force 0.006374 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.450827 0.001800 NO RMS Displacement 0.118064 0.001200 NO Predicted change in Energy=-5.416850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047012 -0.346374 0.214054 2 6 0 0.125132 -0.118255 1.707024 3 6 0 1.427888 0.083984 2.285657 4 1 0 1.428504 0.208966 3.372161 5 1 0 2.172510 -0.659455 1.978335 6 1 0 -0.656802 0.533101 2.093157 7 6 0 -1.361431 -0.387551 -0.386863 8 1 0 -1.910788 0.514687 -0.078131 9 6 0 -1.364917 -0.481202 -1.917479 10 1 0 -0.807237 0.367613 -2.340836 11 1 0 -0.822784 -1.387065 -2.228516 12 6 0 -2.776532 -0.508565 -2.517728 13 1 0 -3.309839 0.407946 -2.227073 14 6 0 -2.785270 -0.641326 -4.044033 15 1 0 -2.246220 0.189173 -4.516904 16 1 0 -2.301743 -1.573197 -4.362859 17 1 0 -3.807509 -0.643750 -4.440321 18 1 0 -3.340488 -1.341757 -2.074419 19 1 0 -1.904217 -1.240365 0.037583 20 1 0 0.610216 0.499371 -0.214304 21 1 0 0.607094 -1.253264 -0.048129 22 1 0 1.833640 1.164475 1.756484 23 8 0 2.391797 2.212503 0.985613 24 6 0 2.134957 3.501572 1.427340 25 6 0 3.121920 3.894169 2.559562 26 1 0 2.964366 4.913730 2.940761 27 1 0 3.019020 3.196722 3.401337 28 1 0 4.154098 3.821680 2.193415 29 6 0 2.334440 4.478108 0.240070 30 1 0 1.621397 4.244193 -0.560586 31 1 0 2.199673 5.531981 0.523746 32 1 0 3.345039 4.359169 -0.170624 33 6 0 0.687048 3.672580 1.959348 34 1 0 -0.034024 3.367181 1.190060 35 1 0 0.520877 3.045467 2.843964 36 1 0 0.464485 4.711638 2.240121 37 35 0 -0.914708 -2.020954 2.626831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512316 0.000000 3 C 2.526572 1.439753 0.000000 4 H 3.491499 2.139752 1.093669 0.000000 5 H 2.780008 2.135009 1.096181 1.802901 0.000000 6 H 2.190858 1.088478 2.141189 2.467675 3.072520 7 C 1.531832 2.582005 3.891659 4.719093 4.261083 8 H 2.158652 2.780712 4.113362 4.811325 4.720273 9 C 2.560304 3.935606 5.077947 6.021614 5.265219 10 H 2.786931 4.182170 5.145937 6.136941 5.346868 11 H 2.793874 4.242275 5.254262 6.243653 5.215246 12 C 3.932091 5.140090 6.410988 7.272412 6.688076 13 H 4.218596 5.249098 6.551011 7.337774 6.991491 14 C 5.122512 6.466738 7.638177 8.571980 7.800566 15 H 5.284665 6.667466 7.732074 8.702950 7.901485 16 H 5.288656 6.697019 7.801229 8.770484 7.814384 17 H 6.050535 7.316533 8.554400 9.443402 8.772686 18 H 4.207499 5.273214 6.616676 7.403598 6.876299 19 H 2.153522 2.857345 4.232099 4.932242 4.552327 20 H 1.102712 2.075637 2.662882 3.690076 2.931093 21 H 1.097670 2.145016 2.812205 3.809359 2.628629 22 H 2.802462 2.137017 1.269693 1.920299 1.868361 23 O 3.555443 3.330261 2.673917 3.261550 3.046593 24 C 4.542936 4.149791 3.593962 3.888786 4.197518 25 C 5.739222 5.080070 4.178789 4.136266 4.687718 26 H 6.604134 5.907981 5.110418 4.967876 5.710841 27 H 5.616505 4.715332 3.669547 3.384860 4.196619 28 H 6.177273 5.656167 4.627213 4.676538 4.904439 29 C 5.339348 5.306558 4.930983 5.371806 5.426080 30 H 4.914474 5.139242 5.044391 5.637975 5.549379 31 H 6.267768 6.134251 5.777599 6.086268 6.360067 32 H 5.759088 5.825864 5.290179 5.783478 5.583855 33 C 4.428057 3.840554 3.678769 3.813453 4.579683 34 H 3.840526 3.527158 3.757245 4.107904 4.658751 35 H 4.318051 3.385024 3.147182 3.024652 4.147729 36 H 5.464679 4.871059 4.727091 4.741825 5.642209 37 Br 3.090407 2.355329 3.167794 3.319443 3.435861 6 7 8 9 10 6 H 0.000000 7 C 2.737627 0.000000 8 H 2.507450 1.100519 0.000000 9 C 4.197075 1.533482 2.161706 0.000000 10 H 4.439630 2.166891 2.521764 1.100330 0.000000 11 H 4.731960 2.163529 3.069947 1.100563 1.758337 12 C 5.180596 2.560808 2.783558 1.534178 2.162661 13 H 5.071357 2.795618 2.566456 2.160822 2.505512 14 C 6.601118 3.932761 4.222496 2.562279 2.798473 15 H 6.807161 4.262945 4.463315 2.825440 2.614916 16 H 6.987308 4.254232 4.782364 2.837249 3.176298 17 H 7.348352 4.741251 4.895737 3.515311 3.798990 18 H 5.299618 2.770382 3.078246 2.160570 3.067619 19 H 2.987744 1.096386 1.758875 2.165511 3.073408 20 H 2.632650 2.168825 2.524725 2.786303 2.559037 21 H 3.061639 2.176991 3.076731 2.824779 3.143895 22 H 2.591193 4.148638 4.220044 5.141695 4.939357 23 O 3.652534 4.767672 4.746195 5.458654 4.970182 24 C 4.129049 5.535462 5.249378 6.268926 5.716411 25 C 5.078686 6.864036 6.611086 7.701914 7.203386 26 H 5.746408 7.608495 7.227200 8.452840 7.923853 27 H 4.724180 6.810713 6.603257 7.812543 7.457657 28 H 5.828341 7.402467 7.271792 8.116266 7.556776 29 C 5.286260 6.142243 5.816521 6.552482 5.781642 30 H 5.099484 5.511850 5.159293 5.752268 4.908709 31 H 5.967520 6.967892 6.513937 7.404340 6.627068 32 H 5.981491 6.687972 6.512473 6.975987 6.154977 33 C 3.417626 5.117190 4.568627 6.041048 5.625592 34 H 3.038987 4.283305 3.642426 5.122317 4.697073 35 H 2.874478 5.076115 4.566889 6.218116 5.984726 36 H 4.328863 6.019696 5.350757 6.899126 6.439953 37 Br 2.621931 3.456866 3.839072 4.819158 5.513123 11 12 13 14 15 11 H 0.000000 12 C 2.161605 0.000000 13 H 3.067166 1.099494 0.000000 14 C 2.775532 1.532093 2.162750 0.000000 15 H 3.122085 2.182837 2.534260 1.097229 0.000000 16 H 2.603341 2.182516 3.082656 1.097193 1.769961 17 H 3.788560 2.185762 2.500441 1.096368 1.771229 18 H 2.522822 1.099444 1.756616 2.162926 3.083327 19 H 2.515199 2.797512 3.133906 4.218375 4.785801 20 H 3.109531 4.218028 4.407543 5.243791 5.173762 21 H 2.610850 4.254693 4.780144 5.277295 5.494722 22 H 5.426524 6.505507 6.549537 7.631595 7.546646 23 O 5.798366 6.810964 6.788699 7.761682 7.475477 24 C 6.783235 7.467763 7.250591 8.444416 8.093252 25 C 8.147258 8.941738 8.742606 9.953546 9.623943 26 H 8.986877 9.599703 9.293776 10.616229 10.251264 27 H 8.213756 9.074849 8.916879 10.190874 9.973296 28 H 8.453038 9.432896 9.322267 10.343066 9.959295 29 C 7.103677 7.654697 7.383150 8.412703 7.874402 30 H 6.361373 6.764679 6.466147 7.444556 6.859598 31 H 8.036379 8.396509 8.011084 9.155544 8.586018 32 H 7.390864 8.165621 8.008030 8.808458 8.218345 33 C 6.739273 7.037227 6.645229 8.167458 7.917072 34 H 5.908609 6.024155 5.582548 7.143754 6.896592 35 H 6.868975 7.228540 6.880867 8.483370 8.366458 36 H 7.669416 7.771218 7.261068 8.871625 8.570764 37 Br 4.897414 5.676284 5.932672 7.064192 7.595429 16 17 18 19 20 16 H 0.000000 17 H 1.771215 0.000000 18 H 2.523789 2.510541 0.000000 19 H 4.430879 4.902050 2.556111 0.000000 20 H 5.475907 6.219505 4.738971 3.067980 0.000000 21 H 5.213500 6.257122 4.438139 2.512806 1.760498 22 H 7.876712 8.572784 6.908589 4.765443 2.413117 23 O 8.060211 8.719538 7.406460 5.592567 2.747481 24 C 8.886169 9.323414 8.105593 6.382188 3.746070 25 C 10.355102 10.844725 9.521104 7.614846 5.052488 26 H 11.097523 11.455316 10.199723 8.366866 5.914645 27 H 10.552032 11.083426 9.540704 7.432418 5.113794 28 H 10.666176 11.284224 10.052079 8.183831 5.421618 29 C 8.905024 9.266231 8.451775 7.120966 4.360017 30 H 7.980622 8.271478 7.623308 6.547376 3.894366 31 H 9.727549 9.943232 9.202832 7.933658 5.329001 32 H 9.200758 9.716916 8.990064 7.678074 4.730666 33 C 8.741931 8.932386 7.591831 5.877488 3.847067 34 H 7.770766 7.875783 6.615408 5.104440 3.257547 35 H 9.013188 9.241541 7.638610 5.667911 3.980401 36 H 9.526306 9.568617 8.350848 6.774087 4.877359 37 Br 7.140037 7.759487 5.333617 2.879698 4.092613 21 22 23 24 25 21 H 0.000000 22 H 3.256763 0.000000 23 O 4.033030 1.415678 0.000000 24 C 5.207671 2.379317 1.386646 0.000000 25 C 6.294479 3.123432 2.416277 1.552467 0.000000 26 H 7.247208 4.091207 3.383352 2.229923 1.099837 27 H 6.125241 2.870661 2.682874 2.184299 1.098001 28 H 6.584893 3.554740 2.674685 2.183179 1.097592 29 C 5.992947 3.678380 2.385810 1.550170 2.518164 30 H 5.613684 3.859860 2.666835 2.183365 3.479858 31 H 6.993060 4.552881 3.356958 2.223338 2.770833 32 H 6.245859 4.025437 2.617963 2.180197 2.778474 33 C 5.319802 2.765216 2.446662 1.552004 2.517531 34 H 4.826246 2.942943 2.694380 2.186056 3.480407 35 H 5.181769 2.538521 2.765437 2.195475 2.750746 36 H 6.390342 3.832865 3.396174 2.217058 2.798617 37 Br 3.171851 4.296263 5.616826 6.421645 7.161534 26 27 28 29 30 26 H 0.000000 27 H 1.778549 0.000000 28 H 1.779483 1.771454 0.000000 29 C 2.807189 3.479111 2.749111 0.000000 30 H 3.809368 4.329824 3.765318 1.097359 0.000000 31 H 2.609397 3.795431 3.087507 1.099674 1.780050 32 H 3.183264 3.770474 2.555808 1.097326 1.770941 33 C 2.773050 2.782781 3.478140 2.513702 2.747693 34 H 3.800936 3.773576 4.330549 2.783211 2.564046 35 H 3.077404 2.564032 3.771739 3.481629 3.773466 36 H 2.604063 3.188893 3.795714 2.747994 3.066090 37 Br 7.952083 6.580138 7.747065 7.647967 7.472852 31 32 33 34 35 31 H 0.000000 32 H 1.780309 0.000000 33 C 2.793986 3.474637 0.000000 34 H 3.181153 3.775390 1.097732 0.000000 35 H 3.792693 4.334679 1.097009 1.773926 0.000000 36 H 2.574836 3.772733 1.099094 1.777274 1.773113 37 Br 8.436182 8.165609 5.952100 5.645521 5.270358 36 37 36 H 0.000000 37 Br 6.883278 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.748309 0.130266 -0.652298 2 6 0 -0.010528 -1.047059 -0.055068 3 6 0 1.135679 -1.549317 -0.766992 4 1 0 1.609149 -2.422155 -0.308633 5 1 0 0.958046 -1.718258 -1.835410 6 1 0 0.107105 -0.989183 1.025486 7 6 0 -1.853411 0.741133 0.214940 8 1 0 -1.443436 0.972760 1.209632 9 6 0 -2.463801 2.012333 -0.387590 10 1 0 -1.672381 2.757806 -0.556858 11 1 0 -2.881578 1.781456 -1.379254 12 6 0 -3.560851 2.629816 0.489278 13 1 0 -3.137362 2.882874 1.471879 14 6 0 -4.200559 3.878096 -0.127068 15 1 0 -3.451032 4.658517 -0.308900 16 1 0 -4.675385 3.645617 -1.088486 17 1 0 -4.969122 4.300929 0.530614 18 1 0 -4.338015 1.875516 0.678555 19 1 0 -2.638141 -0.008492 0.370903 20 1 0 0.042556 0.878057 -0.829264 21 1 0 -1.138509 -0.144646 -1.640754 22 1 0 1.960157 -0.584114 -0.739846 23 8 0 2.769508 0.560557 -0.936891 24 6 0 3.679103 0.848167 0.069441 25 6 0 4.962300 -0.009604 -0.097264 26 1 0 5.720936 0.186779 0.674453 27 1 0 4.704713 -1.076213 -0.057243 28 1 0 5.414005 0.185641 -1.078360 29 6 0 4.070657 2.344549 -0.033302 30 1 0 3.184856 2.974294 0.118272 31 1 0 4.832955 2.640283 0.702039 32 1 0 4.460549 2.556581 -1.036871 33 6 0 3.100945 0.593252 1.486998 34 1 0 2.170839 1.160751 1.620657 35 1 0 2.869437 -0.469809 1.627481 36 1 0 3.797943 0.891162 2.282895 37 35 0 -1.666049 -2.710011 0.148448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4180140 0.2533290 0.1671637 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.0995586153 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999988 0.001464 -0.003423 -0.003065 Ang= 0.55 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21789075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 2312 220. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 450. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2687 2477. Error on total polarization charges = 0.01055 SCF Done: E(RB3LYP) = -3080.64465995 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0068 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 -0.000165741 0.000017036 -0.000084855 2 6 -0.000113793 0.000021723 0.000090064 3 6 0.000005764 0.000180852 0.000371419 4 1 -0.000140102 0.000104650 -0.000101861 5 1 0.000008537 -0.000017515 0.000183782 6 1 -0.000153073 -0.000041920 0.000236063 7 6 0.000203142 -0.000043518 -0.000001272 8 1 0.000124082 0.000105982 -0.000113208 9 6 0.000091455 -0.000161669 -0.000036218 10 1 0.000009308 -0.000020516 -0.000023168 11 1 0.000042651 0.000018610 0.000057801 12 6 -0.000073496 0.000005101 -0.000001940 13 1 0.000010103 -0.000026839 0.000027826 14 6 0.000018178 0.000037707 -0.000043125 15 1 -0.000014924 0.000028744 -0.000000098 16 1 0.000052650 0.000028016 -0.000013806 17 1 0.000020562 -0.000032176 -0.000015537 18 1 0.000007023 -0.000007320 -0.000080241 19 1 -0.000168074 0.000058970 0.000201611 20 1 -0.000114250 0.000375864 0.000308619 21 1 0.000048251 0.000130047 -0.000210602 22 1 0.000552921 -0.000099632 0.000063230 23 8 -0.001130018 -0.000106507 -0.001447703 24 6 0.000944315 0.000241083 0.000480038 25 6 0.000226348 -0.000214425 0.000166687 26 1 0.000041529 0.000017428 -0.000094824 27 1 -0.000088958 0.000421649 0.000044560 28 1 -0.000163478 -0.000091629 0.000124142 29 6 0.000088120 0.000027426 0.000063003 30 1 -0.000038190 -0.000148185 0.000068562 31 1 -0.000138450 -0.000045830 -0.000004533 32 1 0.000039045 0.000016465 0.000171913 33 6 -0.000166887 -0.000078094 -0.000476209 34 1 0.000106723 -0.000140391 0.000053070 35 1 -0.000001463 -0.000419327 -0.000000119 36 1 -0.000059265 -0.000038049 0.000132477 37 35 0.000089456 -0.000103812 -0.000095545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447703 RMS 0.000247325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002174051 RMS 0.000259782 Search for a saddle point. Step number 27 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 10 13 15 16 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03719 -0.00022 0.00042 0.00192 0.00320 Eigenvalues --- 0.00328 0.00364 0.00422 0.00469 0.00572 Eigenvalues --- 0.00867 0.01168 0.01468 0.01717 0.02402 Eigenvalues --- 0.02865 0.03300 0.03421 0.03771 0.03984 Eigenvalues --- 0.04185 0.04257 0.04343 0.04367 0.04400 Eigenvalues --- 0.04508 0.04547 0.04596 0.04676 0.04695 Eigenvalues --- 0.04733 0.04750 0.04890 0.04906 0.04940 Eigenvalues --- 0.05231 0.05540 0.05844 0.06066 0.06416 Eigenvalues --- 0.06809 0.07104 0.07235 0.07591 0.08109 Eigenvalues --- 0.08530 0.09602 0.09750 0.10362 0.10992 Eigenvalues --- 0.11491 0.11667 0.11934 0.11967 0.12148 Eigenvalues --- 0.12434 0.12774 0.13126 0.13323 0.13803 Eigenvalues --- 0.13941 0.14292 0.14323 0.14750 0.15153 Eigenvalues --- 0.17044 0.17563 0.17964 0.19309 0.19645 Eigenvalues --- 0.22415 0.24190 0.24404 0.24984 0.25895 Eigenvalues --- 0.27495 0.31665 0.32589 0.32740 0.32827 Eigenvalues --- 0.32993 0.33039 0.33107 0.33270 0.33328 Eigenvalues --- 0.33386 0.33748 0.33904 0.33997 0.34035 Eigenvalues --- 0.34152 0.34227 0.34252 0.34356 0.34681 Eigenvalues --- 0.34807 0.34818 0.35191 0.35238 0.35410 Eigenvalues --- 0.35498 0.36413 0.39022 0.39567 0.40355 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 D20 1 0.70957 -0.44817 -0.39628 0.11731 -0.11442 A70 A44 D22 A18 D26 1 -0.10987 0.09957 0.08372 0.07900 -0.07544 RFO step: Lambda0=2.448690906D-09 Lambda=-8.15459496D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18017702 RMS(Int)= 0.03648689 Iteration 2 RMS(Cart)= 0.15279319 RMS(Int)= 0.01298623 Iteration 3 RMS(Cart)= 0.07267903 RMS(Int)= 0.00175387 Iteration 4 RMS(Cart)= 0.00262781 RMS(Int)= 0.00102751 Iteration 5 RMS(Cart)= 0.00000208 RMS(Int)= 0.00102751 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85786 -0.00028 0.00000 0.00232 0.00243 2.86029 R2 2.89474 -0.00032 0.00000 -0.00077 -0.00182 2.89292 R3 2.08382 0.00011 0.00000 -0.00056 -0.00056 2.08326 R4 2.07430 -0.00003 0.00000 -0.00024 -0.00024 2.07406 R5 2.72074 -0.00003 0.00000 0.00495 0.00494 2.72568 R6 2.05693 0.00017 0.00000 0.00178 0.00178 2.05870 R7 4.45093 -0.00005 0.00000 -0.02751 -0.02699 4.42393 R8 2.06673 -0.00009 0.00000 -0.00051 -0.00051 2.06623 R9 2.07148 -0.00003 0.00000 0.00052 0.00052 2.07200 R10 2.39937 -0.00017 0.00000 -0.00459 -0.00459 2.39478 R11 2.07968 -0.00000 0.00000 -0.00011 -0.00011 2.07957 R12 2.89786 0.00009 0.00000 0.00054 0.00054 2.89841 R13 2.07187 0.00018 0.00000 0.00129 0.00059 2.07246 R14 2.07932 -0.00001 0.00000 0.00028 0.00028 2.07960 R15 2.07976 -0.00001 0.00000 -0.00024 -0.00024 2.07952 R16 2.89918 0.00005 0.00000 -0.00059 -0.00059 2.89859 R17 2.07774 -0.00002 0.00000 -0.00019 -0.00019 2.07755 R18 2.89524 0.00005 0.00000 0.00047 0.00047 2.89571 R19 2.07765 -0.00003 0.00000 -0.00004 -0.00004 2.07761 R20 2.07346 0.00001 0.00000 0.00007 0.00007 2.07353 R21 2.07339 0.00000 0.00000 0.00001 0.00001 2.07340 R22 2.07184 -0.00001 0.00000 -0.00008 -0.00008 2.07176 R23 5.44184 0.00014 0.00000 -0.01918 -0.01883 5.42301 R24 2.67524 -0.00010 0.00000 0.02491 0.02491 2.70015 R25 2.62038 -0.00036 0.00000 0.00131 0.00131 2.62169 R26 2.93374 0.00021 0.00000 -0.00082 -0.00082 2.93292 R27 2.92940 -0.00032 0.00000 -0.00430 -0.00430 2.92509 R28 2.93286 -0.00008 0.00000 0.00277 0.00277 2.93563 R29 2.07839 -0.00002 0.00000 -0.00037 -0.00037 2.07802 R30 2.07492 -0.00023 0.00000 -0.00296 -0.00296 2.07196 R31 2.07415 -0.00018 0.00000 -0.00067 -0.00067 2.07348 R32 2.07371 0.00001 0.00000 -0.00024 -0.00024 2.07347 R33 2.07808 -0.00003 0.00000 -0.00026 -0.00026 2.07783 R34 2.07365 -0.00003 0.00000 -0.00094 -0.00094 2.07271 R35 2.07441 -0.00007 0.00000 0.00012 0.00012 2.07453 R36 2.07305 0.00024 0.00000 0.00210 0.00210 2.07515 R37 2.07699 0.00001 0.00000 0.00113 0.00113 2.07812 A1 2.02508 0.00015 0.00000 0.00152 -0.00243 2.02265 A2 1.81462 -0.00025 0.00000 0.00456 0.00521 1.81983 A3 1.91141 0.00008 0.00000 -0.00202 -0.00014 1.91127 A4 1.91541 0.00004 0.00000 -0.00332 -0.00104 1.91437 A5 1.93183 -0.00011 0.00000 -0.00282 -0.00284 1.92898 A6 1.85488 0.00009 0.00000 0.00267 0.00210 1.85698 A7 2.05408 -0.00043 0.00000 -0.00834 -0.00810 2.04598 A8 1.98599 0.00002 0.00000 0.00246 0.00230 1.98828 A9 1.81406 0.00011 0.00000 -0.00215 -0.00322 1.81084 A10 2.00798 0.00024 0.00000 0.00246 0.00245 2.01043 A11 1.93478 0.00023 0.00000 0.00088 0.00263 1.93741 A12 1.59853 -0.00005 0.00000 0.00823 0.00717 1.60570 A13 1.99965 0.00005 0.00000 -0.00121 -0.00122 1.99843 A14 1.98965 0.00029 0.00000 -0.00565 -0.00567 1.98397 A15 1.81439 -0.00082 0.00000 0.00783 0.00781 1.82221 A16 1.93440 -0.00011 0.00000 -0.00356 -0.00361 1.93079 A17 1.89295 0.00064 0.00000 0.01463 0.01457 1.90752 A18 1.81648 -0.00008 0.00000 -0.01066 -0.01065 1.80583 A19 1.90380 0.00005 0.00000 0.00019 0.00057 1.90437 A20 1.97717 -0.00034 0.00000 -0.00734 -0.00477 1.97240 A21 1.90100 0.00001 0.00000 0.00260 -0.00235 1.89865 A22 1.90598 0.00010 0.00000 0.00209 0.00095 1.90693 A23 1.85664 -0.00008 0.00000 0.00198 0.00345 1.86009 A24 1.91535 0.00026 0.00000 0.00105 0.00264 1.91799 A25 1.91322 -0.00014 0.00000 -0.00145 -0.00145 1.91177 A26 1.90841 -0.00009 0.00000 -0.00297 -0.00298 1.90543 A27 1.97545 0.00033 0.00000 0.00520 0.00521 1.98066 A28 1.85099 0.00004 0.00000 -0.00043 -0.00043 1.85056 A29 1.90664 -0.00008 0.00000 -0.00091 -0.00091 1.90572 A30 1.90497 -0.00008 0.00000 0.00020 0.00020 1.90518 A31 1.90498 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1.89803 A50 1.88934 0.00030 0.00000 0.00268 0.00259 1.89193 A51 1.97810 -0.00013 0.00000 -0.00802 -0.00801 1.97008 A52 1.91655 0.00026 0.00000 0.00745 0.00745 1.92400 A53 1.91544 0.00004 0.00000 0.00111 0.00109 1.91653 A54 1.88567 -0.00014 0.00000 -0.00374 -0.00372 1.88194 A55 1.88763 0.00001 0.00000 0.00041 0.00040 1.88803 A56 1.87751 -0.00004 0.00000 0.00317 0.00314 1.88064 A57 1.91869 -0.00021 0.00000 -0.00515 -0.00515 1.91353 A58 1.97183 0.00002 0.00000 -0.00037 -0.00037 1.97146 A59 1.91440 -0.00011 0.00000 0.00028 0.00028 1.91468 A60 1.88901 0.00008 0.00000 0.00082 0.00081 1.88982 A61 1.87785 0.00016 0.00000 0.00404 0.00404 1.88189 A62 1.88945 0.00007 0.00000 0.00071 0.00071 1.89016 A63 1.91977 -0.00014 0.00000 -0.01070 -0.01074 1.90903 A64 1.93344 -0.00026 0.00000 -0.00754 -0.00759 1.92585 A65 1.96129 0.00027 0.00000 0.01495 0.01497 1.97627 A66 1.88239 -0.00001 0.00000 -0.00302 -0.00314 1.87925 A67 1.88496 0.00006 0.00000 0.00323 0.00326 1.88823 A68 1.87943 0.00008 0.00000 0.00293 0.00294 1.88237 A69 1.13911 -0.00005 0.00000 -0.02184 -0.02540 1.11371 A70 3.08886 -0.00076 0.00000 -0.00423 -0.00423 3.08463 A71 3.32918 -0.00036 0.00000 -0.02387 -0.02386 3.30533 D1 -3.01684 0.00006 0.00000 0.04661 0.04522 -2.97162 D2 -0.59210 -0.00006 0.00000 0.04338 0.04210 -0.55000 D3 1.11978 -0.00006 0.00000 0.05247 0.04942 1.16921 D4 -0.91212 0.00001 0.00000 0.04657 0.04623 -0.86589 D5 1.51262 -0.00011 0.00000 0.04334 0.04311 1.55573 D6 -3.05868 -0.00010 0.00000 0.05244 0.05043 -3.00825 D7 1.06430 0.00002 0.00000 0.05101 0.05115 1.11545 D8 -2.79414 -0.00010 0.00000 0.04778 0.04803 -2.74611 D9 -1.08226 -0.00009 0.00000 0.05687 0.05535 -1.02691 D10 0.91437 -0.00000 0.00000 0.14960 0.14893 1.06330 D11 3.04114 -0.00006 0.00000 0.14746 0.14734 -3.09470 D12 -1.10529 0.00005 0.00000 0.14571 0.14580 -0.95950 D13 -1.13525 0.00020 0.00000 0.14516 0.14456 -0.99068 D14 0.99152 0.00014 0.00000 0.14302 0.14298 1.13450 D15 3.12827 0.00025 0.00000 0.14127 0.14143 -3.01348 D16 3.10608 0.00013 0.00000 0.14559 0.14431 -3.03279 D17 -1.05034 0.00007 0.00000 0.14345 0.14273 -0.90761 D18 1.08642 0.00019 0.00000 0.14170 0.14118 1.22760 D19 -3.10592 -0.00035 0.00000 -0.01114 -0.01118 -3.11710 D20 -0.85149 -0.00019 0.00000 -0.02283 -0.02287 -0.87436 D21 1.11449 -0.00063 0.00000 -0.03344 -0.03352 1.08097 D22 0.76130 -0.00014 0.00000 -0.00780 -0.00788 0.75342 D23 3.01573 0.00002 0.00000 -0.01948 -0.01957 2.99616 D24 -1.30147 -0.00041 0.00000 -0.03010 -0.03022 -1.33169 D25 -1.02187 -0.00032 0.00000 -0.01943 -0.01927 -1.04114 D26 1.23256 -0.00016 0.00000 -0.03112 -0.03096 1.20160 D27 -3.08464 -0.00060 0.00000 -0.04174 -0.04161 -3.12625 D28 -0.52292 0.00011 0.00000 -0.08359 -0.08331 -0.60622 D29 -2.74586 0.00041 0.00000 -0.07243 -0.07281 -2.81867 D30 1.48424 0.00012 0.00000 -0.07898 -0.07934 1.40490 D31 1.52891 -0.00016 0.00000 0.12070 0.12066 1.64956 D32 -0.65131 0.00011 0.00000 0.11544 0.11549 -0.53582 D33 -2.70007 -0.00019 0.00000 0.11520 0.11520 -2.58487 D34 -0.99856 0.00003 0.00000 0.02967 0.02805 -0.97051 D35 1.02371 -0.00005 0.00000 0.02666 0.02504 1.04876 D36 -3.13184 0.00001 0.00000 0.02831 0.02669 -3.10515 D37 1.12699 -0.00006 0.00000 0.02645 0.02625 1.15324 D38 -3.13392 -0.00014 0.00000 0.02344 0.02324 -3.11068 D39 -1.00629 -0.00008 0.00000 0.02509 0.02489 -0.98140 D40 -3.12732 0.00005 0.00000 0.03063 0.03245 -3.09486 D41 -1.10504 -0.00003 0.00000 0.02762 0.02945 -1.07560 D42 1.02259 0.00003 0.00000 0.02927 0.03109 1.05368 D43 0.44293 -0.00002 0.00000 -0.19172 -0.19320 0.24973 D44 -1.60687 -0.00005 0.00000 -0.19433 -0.19453 -1.80140 D45 2.61653 -0.00026 0.00000 -0.19848 -0.19900 2.41753 D46 1.03571 -0.00005 0.00000 0.03327 0.03327 1.06898 D47 -3.11362 -0.00007 0.00000 0.03219 0.03219 -3.08144 D48 -0.97961 -0.00008 0.00000 0.03170 0.03169 -0.94792 D49 -1.10123 -0.00004 0.00000 0.03223 0.03223 -1.06901 D50 1.03262 -0.00007 0.00000 0.03114 0.03114 1.06376 D51 -3.11656 -0.00008 0.00000 0.03065 0.03065 -3.08591 D52 -3.11791 -0.00000 0.00000 0.03313 0.03313 -3.08478 D53 -0.98406 -0.00003 0.00000 0.03205 0.03205 -0.95201 D54 1.14995 -0.00004 0.00000 0.03156 0.03156 1.18150 D55 -1.03094 -0.00002 0.00000 0.00101 0.00101 -1.02993 D56 1.05861 -0.00004 0.00000 0.00030 0.00030 1.05891 D57 -3.12788 -0.00002 0.00000 0.00078 0.00078 -3.12711 D58 1.10007 -0.00003 0.00000 0.00060 0.00060 1.10067 D59 -3.09357 -0.00004 0.00000 -0.00011 -0.00011 -3.09368 D60 -0.99687 -0.00003 0.00000 0.00036 0.00036 -0.99651 D61 3.12140 -0.00001 0.00000 0.00117 0.00117 3.12258 D62 -1.07224 -0.00003 0.00000 0.00046 0.00046 -1.07178 D63 1.02446 -0.00001 0.00000 0.00094 0.00094 1.02540 D64 0.05719 -0.00007 0.00000 0.18271 0.18582 0.24301 D65 1.43509 -0.00028 0.00000 -0.47543 -0.47549 0.95960 D66 -2.77382 -0.00028 0.00000 -0.46723 -0.46731 3.04206 D67 -0.68245 -0.00034 0.00000 -0.48085 -0.48071 -1.16316 D68 3.13426 0.00017 0.00000 -0.00321 -0.00323 3.13104 D69 -1.03839 0.00009 0.00000 -0.00809 -0.00812 -1.04651 D70 1.02201 0.00021 0.00000 0.00090 0.00089 1.02290 D71 1.05977 -0.00009 0.00000 -0.00861 -0.00862 1.05114 D72 -3.11288 -0.00017 0.00000 -0.01349 -0.01351 -3.12640 D73 -1.05249 -0.00005 0.00000 -0.00450 -0.00451 -1.05699 D74 -0.98814 -0.00040 0.00000 -0.01553 -0.01549 -1.00362 D75 1.12240 -0.00048 0.00000 -0.02040 -0.02038 1.10202 D76 -3.10039 -0.00035 0.00000 -0.01141 -0.01137 -3.11176 D77 1.08196 -0.00046 0.00000 -0.03426 -0.03427 1.04769 D78 -3.08913 -0.00050 0.00000 -0.03713 -0.03714 -3.12627 D79 -0.97951 -0.00047 0.00000 -0.03627 -0.03629 -1.01579 D80 -3.10555 0.00003 0.00000 -0.01523 -0.01524 -3.12079 D81 -0.99345 -0.00001 0.00000 -0.01811 -0.01811 -1.01156 D82 1.11617 0.00002 0.00000 -0.01725 -0.01726 1.09891 D83 -1.05626 0.00028 0.00000 -0.00590 -0.00588 -1.06214 D84 1.05584 0.00024 0.00000 -0.00877 -0.00875 1.04709 D85 -3.11773 0.00027 0.00000 -0.00792 -0.00790 -3.12562 D86 -0.96824 0.00021 0.00000 0.03490 0.03482 -0.93342 D87 1.11120 -0.00005 0.00000 0.01960 0.01960 1.13080 D88 -3.06888 0.00005 0.00000 0.02828 0.02825 -3.04064 D89 -3.10645 -0.00003 0.00000 0.02274 0.02272 -3.08372 D90 -1.02701 -0.00029 0.00000 0.00744 0.00750 -1.01951 D91 1.07610 -0.00018 0.00000 0.01612 0.01615 1.09225 D92 1.12595 0.00006 0.00000 0.01737 0.01734 1.14329 D93 -3.07779 -0.00020 0.00000 0.00207 0.00212 -3.07568 D94 -0.97469 -0.00010 0.00000 0.01074 0.01076 -0.96392 Item Value Threshold Converged? Maximum Force 0.002174 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 1.203614 0.001800 NO RMS Displacement 0.346875 0.001200 NO Predicted change in Energy=-8.650773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099100 -0.273503 0.109305 2 6 0 0.275817 -0.099154 1.602409 3 6 0 1.608598 0.173487 2.081776 4 1 0 1.689385 0.267399 3.168135 5 1 0 2.365440 -0.520146 1.696704 6 1 0 -0.515076 0.481385 2.076009 7 6 0 -1.346750 -0.329954 -0.390582 8 1 0 -1.851867 0.615016 -0.139770 9 6 0 -1.449689 -0.573106 -1.901453 10 1 0 -0.875585 0.197241 -2.438130 11 1 0 -0.972009 -1.533750 -2.146285 12 6 0 -2.892374 -0.581082 -2.422355 13 1 0 -3.351760 0.399064 -2.230149 14 6 0 -2.993680 -0.907425 -3.916113 15 1 0 -2.431228 -0.182913 -4.518375 16 1 0 -2.586208 -1.903085 -4.131685 17 1 0 -4.034202 -0.891118 -4.261056 18 1 0 -3.480210 -1.310611 -1.847055 19 1 0 -1.877275 -1.121842 0.151825 20 1 0 0.609569 0.600008 -0.328547 21 1 0 0.656589 -1.157858 -0.224946 22 1 0 1.918124 1.277430 1.541908 23 8 0 2.341947 2.389863 0.751655 24 6 0 2.122932 3.592270 1.408132 25 6 0 2.795055 3.606809 2.807007 26 1 0 2.644558 4.554672 3.343768 27 1 0 2.391054 2.800286 3.430285 28 1 0 3.874541 3.440238 2.702625 29 6 0 2.736416 4.729486 0.555870 30 1 0 2.258322 4.749318 -0.431525 31 1 0 2.619025 5.721262 1.015851 32 1 0 3.807047 4.543554 0.406825 33 6 0 0.604824 3.873087 1.580629 34 1 0 0.108733 3.806518 0.603583 35 1 0 0.149558 3.120149 2.237660 36 1 0 0.392728 4.864568 2.006430 37 35 0 -0.544841 -2.100631 2.497452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513600 0.000000 3 C 2.523693 1.442370 0.000000 4 H 3.489703 2.141036 1.093400 0.000000 5 H 2.777943 2.133694 1.096456 1.800663 0.000000 6 H 2.194309 1.089419 2.145886 2.469449 3.073159 7 C 1.530867 2.580311 3.885883 4.715868 4.263014 8 H 2.158188 2.841173 4.135823 4.858347 4.737817 9 C 2.555711 3.934342 5.077069 6.021708 5.244497 10 H 2.767858 4.211832 5.157643 6.165566 5.302428 11 H 2.796995 4.203313 5.239340 6.210493 5.189848 12 C 3.931008 5.144746 6.412123 7.277776 6.679444 13 H 4.223012 5.300569 6.576377 7.387283 6.996535 14 C 5.115773 6.465060 7.637016 8.573091 7.770063 15 H 5.275054 6.693213 7.746561 8.732965 7.858051 16 H 5.277538 6.657716 7.779180 8.733789 7.771837 17 H 6.046956 7.320088 8.556055 9.449576 8.751453 18 H 4.208848 5.241581 6.598047 7.373396 6.881474 19 H 2.151173 2.790321 4.189737 4.873314 4.555142 20 H 1.102414 2.080579 2.643792 3.674700 2.905076 21 H 1.097543 2.145942 2.828386 3.822438 2.649451 22 H 2.786862 2.143786 1.267263 1.927978 1.858853 23 O 3.540692 3.344829 2.686884 3.281778 3.059710 24 C 4.552697 4.132334 3.522274 3.786864 4.129655 25 C 5.440826 4.640234 3.704233 3.536181 4.295242 26 H 6.344477 5.504667 4.675535 4.395897 5.342706 27 H 5.072489 4.027668 3.054634 2.641321 3.745828 28 H 5.896706 5.166099 4.023880 3.880529 4.355904 29 C 5.673161 5.519560 4.935331 5.275454 5.384957 30 H 5.493949 5.619154 5.260899 5.776577 5.684021 31 H 6.565749 6.301739 5.738900 5.936428 6.283554 32 H 6.086167 5.954304 5.170698 5.513150 5.420616 33 C 4.428856 3.985902 3.865974 4.086249 4.734315 34 H 4.109864 4.034829 4.199234 4.647661 5.000766 35 H 4.006160 3.283807 3.291795 3.372689 4.295871 36 H 5.484986 4.981509 4.846675 4.915774 5.743054 37 Br 3.075110 2.341046 3.159383 3.324026 3.407178 6 7 8 9 10 6 H 0.000000 7 C 2.726540 0.000000 8 H 2.591243 1.100462 0.000000 9 C 4.219675 1.533771 2.162617 0.000000 10 H 4.537417 2.166191 2.531822 1.100478 0.000000 11 H 4.700779 2.161493 3.068786 1.100435 1.758067 12 C 5.197659 2.565175 2.779119 1.533866 2.161822 13 H 5.157184 2.817009 2.581860 2.161257 2.493077 14 C 6.631576 3.933856 4.228751 2.560182 2.809101 15 H 6.899191 4.270409 4.488266 2.822047 2.625255 16 H 6.964966 4.243448 4.776555 2.834511 3.194640 17 H 7.377425 4.745300 4.900614 3.514052 3.805843 18 H 5.233900 2.763089 3.045384 2.160993 3.067093 19 H 2.851036 1.096699 1.761349 2.167923 3.074285 20 H 2.657214 2.166994 2.468710 2.844429 2.611177 21 H 3.058481 2.173989 3.072895 2.754817 3.013641 22 H 2.615227 4.120389 4.180869 5.159786 4.981197 23 O 3.682225 4.723197 4.640345 5.494968 5.033372 24 C 4.133128 5.536958 5.201833 6.408380 5.942311 25 C 4.610813 6.548070 6.263242 7.593361 7.253290 26 H 5.308688 7.330448 6.919087 8.400554 8.050401 27 H 3.956887 6.194240 5.960124 7.386374 7.203130 28 H 5.330684 7.144519 6.989480 8.102585 7.714149 29 C 5.561419 6.570079 6.202025 7.188838 6.523176 30 H 5.674039 6.228742 5.837057 6.651183 5.879562 31 H 6.197002 7.370389 6.884627 8.042647 7.393044 32 H 6.161829 7.137825 6.910534 7.690359 6.993658 33 C 3.605998 5.035858 4.428333 6.009539 5.643924 34 H 3.689673 4.496354 3.818667 5.280625 4.821596 35 H 2.725976 4.588006 3.991687 5.773212 5.608683 36 H 4.476744 5.979506 5.263370 6.945095 6.568613 37 Br 2.616353 3.481249 4.004746 4.743675 5.454317 11 12 13 14 15 11 H 0.000000 12 C 2.161387 0.000000 13 H 3.066924 1.099393 0.000000 14 C 2.758937 1.532343 2.162778 0.000000 15 H 3.095302 2.182772 2.534178 1.097264 0.000000 16 H 2.585316 2.182484 3.082499 1.097198 1.769898 17 H 3.776540 2.186484 2.500976 1.096328 1.771239 18 H 2.535824 1.099425 1.756773 2.163394 3.083507 19 H 2.504093 2.819441 3.187642 4.223796 4.795750 20 H 3.218460 4.247660 4.398704 5.303432 5.235845 21 H 2.546599 4.213836 4.744650 5.197297 5.377608 22 H 5.464282 6.504641 6.540002 7.660902 7.601086 23 O 5.897042 6.804335 6.728502 7.818509 7.561455 24 C 6.963377 7.565897 7.307934 8.647228 8.373522 25 C 8.071630 8.788146 8.570058 9.954300 9.764079 26 H 8.960420 9.501672 9.181147 10.692526 10.489119 27 H 7.822544 8.579141 8.413459 9.834229 9.763969 28 H 8.470037 9.392953 9.262852 10.482477 10.248551 29 C 7.764159 8.291877 7.973728 9.198227 8.751238 30 H 7.269965 7.675041 7.323441 8.469039 7.938585 31 H 8.690790 9.050764 8.632067 9.988304 9.538973 32 H 8.141951 8.896538 8.682105 9.728867 9.247333 33 C 6.753531 6.934977 6.499648 8.125066 7.928847 34 H 6.103134 6.116697 5.622793 7.230068 6.971472 35 H 6.491198 6.683427 6.294827 7.998138 7.950766 36 H 7.748936 7.749912 7.204895 8.936452 8.719224 37 Br 4.697672 5.659015 6.039659 6.968097 7.513849 16 17 18 19 20 16 H 0.000000 17 H 1.771298 0.000000 18 H 2.523846 2.512027 0.000000 19 H 4.411505 4.917223 2.569155 0.000000 20 H 5.562583 6.265197 4.762629 3.062665 0.000000 21 H 5.131637 6.193936 4.446086 2.561975 1.761544 22 H 7.911659 8.591110 6.879320 4.700415 2.381139 23 O 8.158623 8.749136 7.371860 5.522111 2.715060 24 C 9.113972 9.494775 8.125866 6.308947 3.776235 25 C 10.366405 10.808681 9.231482 7.158268 4.863013 26 H 11.177922 11.493294 9.942785 7.928322 5.767707 27 H 10.201874 10.680220 8.900649 6.659582 4.705713 28 H 10.816661 11.393055 9.867245 7.771907 5.283460 29 C 9.710535 10.031710 8.994624 7.462401 4.728452 30 H 9.023033 9.277698 8.465059 7.205136 4.466068 31 H 10.569874 10.762655 9.738796 8.233549 5.663264 32 H 10.150415 10.621202 9.615370 8.029524 5.129930 33 C 8.727965 8.851186 7.436885 5.757744 3.789198 34 H 7.892087 7.930726 6.713506 5.332640 3.376598 35 H 8.560715 8.707894 7.035037 5.143272 3.626036 36 H 9.609976 9.592028 8.245110 6.665551 4.866786 37 Br 6.939140 7.701688 5.302383 2.869735 4.075830 21 22 23 24 25 21 H 0.000000 22 H 3.262495 0.000000 23 O 4.047284 1.428858 0.000000 24 C 5.232669 2.327730 1.387341 0.000000 25 C 6.038860 2.792040 2.431200 1.552034 0.000000 26 H 7.022873 3.809819 3.390726 2.223735 1.099639 27 H 5.660035 2.471583 2.710336 2.188203 1.096436 28 H 6.329959 3.138880 2.694145 2.183337 1.097238 29 C 6.292549 3.682195 2.380708 1.547893 2.516239 30 H 6.123966 4.008015 2.640821 2.177482 3.475845 31 H 7.260374 4.529420 3.353326 2.220946 2.776713 32 H 6.544511 3.940051 2.627510 2.178026 2.768120 33 C 5.345390 2.909243 2.429969 1.553468 2.524285 34 H 5.062770 3.248175 2.648789 2.179494 3.480126 35 H 4.962142 2.647170 2.747381 2.192081 2.749481 36 H 6.427929 3.925579 3.390882 2.229419 2.827376 37 Br 3.121491 4.288421 5.616573 6.380655 6.620090 26 27 28 29 30 26 H 0.000000 27 H 1.774717 0.000000 28 H 1.779293 1.771936 0.000000 29 C 2.794883 3.478987 2.750645 0.000000 30 H 3.799987 4.327808 3.761483 1.097231 0.000000 31 H 2.603993 3.796520 3.102354 1.099538 1.780359 32 H 3.158660 3.766342 2.548050 1.096830 1.773053 33 C 2.780959 2.786171 3.483860 2.515399 2.747836 34 H 3.807723 3.769846 4.326828 2.785473 2.565356 35 H 3.083238 2.559096 3.767512 3.479974 3.771688 36 H 2.637280 3.206545 3.825758 2.759574 3.072027 37 Br 7.428430 5.788665 7.090434 7.822204 7.959801 31 32 33 34 35 31 H 0.000000 32 H 1.780255 0.000000 33 C 2.791367 3.475856 0.000000 34 H 3.183987 3.776169 1.097796 0.000000 35 H 3.789047 4.330734 1.098122 1.772844 0.000000 36 H 2.582938 3.784093 1.099693 1.779916 1.776400 37 Br 8.566633 8.213089 6.152040 6.237653 5.273160 36 37 36 H 0.000000 37 Br 7.045149 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.748055 0.167560 -0.605729 2 6 0 0.029106 -0.993094 -0.022731 3 6 0 1.196473 -1.435033 -0.745488 4 1 0 1.709858 -2.290502 -0.298127 5 1 0 1.013938 -1.608922 -1.812568 6 1 0 0.143128 -0.949030 1.059807 7 6 0 -1.836548 0.761390 0.292104 8 1 0 -1.373519 1.146393 1.213187 9 6 0 -2.625103 1.888158 -0.386886 10 1 0 -1.929390 2.667418 -0.732992 11 1 0 -3.113524 1.493688 -1.290654 12 6 0 -3.684864 2.525368 0.520645 13 1 0 -3.190888 2.971173 1.395808 14 6 0 -4.525446 3.592261 -0.188747 15 1 0 -3.893401 4.402179 -0.574156 16 1 0 -5.070101 3.164857 -1.039935 17 1 0 -5.262800 4.038582 0.488780 18 1 0 -4.345554 1.738653 0.912185 19 1 0 -2.519436 -0.040799 0.596909 20 1 0 0.019311 0.931245 -0.813698 21 1 0 -1.167137 -0.123236 -1.577536 22 1 0 1.970417 -0.431583 -0.738158 23 8 0 2.727033 0.765959 -0.925397 24 6 0 3.693343 0.915547 0.058768 25 6 0 4.618506 -0.327905 0.140681 26 1 0 5.400566 -0.229110 0.907381 27 1 0 4.030530 -1.223360 0.374380 28 1 0 5.107434 -0.492046 -0.827791 29 6 0 4.558369 2.149812 -0.293787 30 1 0 3.924587 3.044516 -0.335500 31 1 0 5.363387 2.331022 0.432913 32 1 0 5.011834 2.013172 -1.283097 33 6 0 3.048351 1.150696 1.452308 34 1 0 2.346029 1.992231 1.391319 35 1 0 2.480252 0.264314 1.764501 36 1 0 3.783968 1.373849 2.238689 37 35 0 -1.560016 -2.705170 0.132134 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4340546 0.2476597 0.1670367 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1106.6305783062 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999872 0.013004 0.000036 -0.009329 Ang= 1.83 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21434787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2668 2540. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1738 1717. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -3080.64446255 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0068 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 0.000050219 0.000354419 -0.000063127 2 6 0.000263576 0.000105580 -0.000272642 3 6 0.000322883 -0.000556444 -0.000255575 4 1 -0.000068549 0.000326599 0.000017410 5 1 0.000009693 -0.000217394 0.000245532 6 1 0.000327262 0.000040164 -0.000054357 7 6 -0.000242386 0.000265306 -0.000157527 8 1 0.000009680 -0.000140568 0.000203220 9 6 0.000048340 0.000032454 0.000135539 10 1 -0.000028250 -0.000086785 -0.000111528 11 1 0.000022679 -0.000046148 0.000096354 12 6 -0.000094804 0.000005972 -0.000057089 13 1 -0.000016828 -0.000032139 0.000161708 14 6 -0.000020292 0.000124691 -0.000005991 15 1 -0.000035395 0.000024111 -0.000029018 16 1 0.000028520 0.000028204 -0.000001064 17 1 -0.000010176 -0.000014085 0.000001369 18 1 0.000045017 -0.000106145 -0.000109734 19 1 -0.000268098 -0.000265764 -0.000420954 20 1 -0.000181235 -0.000083069 0.000175983 21 1 0.000215997 0.000034103 0.000242881 22 1 -0.000569425 -0.000707195 -0.000625685 23 8 0.000734604 -0.000641013 0.001975750 24 6 -0.000573990 0.000308367 -0.001175243 25 6 -0.000218274 0.000593758 -0.000235378 26 1 0.000297381 0.000108626 -0.000177072 27 1 -0.000093436 0.000046678 0.000170973 28 1 0.000225961 -0.000228327 0.000100084 29 6 -0.000465743 0.000718655 0.000344244 30 1 0.000270978 0.000158951 -0.000327289 31 1 -0.000053831 0.000185757 -0.000080234 32 1 0.000149930 -0.000002042 -0.000183921 33 6 -0.000284192 -0.000668408 0.000014599 34 1 0.000207968 0.000239981 0.000343986 35 1 -0.000011890 0.000184803 -0.000296729 36 1 0.000117711 -0.000087099 0.000327981 37 35 -0.000111602 -0.000004555 0.000082545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975750 RMS 0.000338803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003336554 RMS 0.000320973 Search for a saddle point. Step number 28 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 17 18 20 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03725 -0.00067 0.00105 0.00194 0.00272 Eigenvalues --- 0.00334 0.00360 0.00420 0.00487 0.00551 Eigenvalues --- 0.00913 0.01113 0.01471 0.01721 0.02404 Eigenvalues --- 0.02897 0.03298 0.03424 0.03779 0.03987 Eigenvalues --- 0.04185 0.04257 0.04343 0.04371 0.04401 Eigenvalues --- 0.04524 0.04547 0.04593 0.04676 0.04698 Eigenvalues --- 0.04734 0.04755 0.04892 0.04906 0.04940 Eigenvalues --- 0.05241 0.05552 0.05854 0.06076 0.06433 Eigenvalues --- 0.06809 0.07103 0.07238 0.07599 0.08114 Eigenvalues --- 0.08559 0.09715 0.09757 0.10388 0.11021 Eigenvalues --- 0.11501 0.11681 0.11936 0.11969 0.12155 Eigenvalues --- 0.12437 0.12785 0.13145 0.13326 0.13803 Eigenvalues --- 0.13969 0.14292 0.14325 0.14760 0.15154 Eigenvalues --- 0.17044 0.17571 0.17965 0.19370 0.19645 Eigenvalues --- 0.22424 0.24191 0.24406 0.24986 0.25897 Eigenvalues --- 0.27546 0.31669 0.32689 0.32742 0.32827 Eigenvalues --- 0.32994 0.33039 0.33109 0.33270 0.33330 Eigenvalues --- 0.33388 0.33754 0.33904 0.33999 0.34037 Eigenvalues --- 0.34154 0.34227 0.34252 0.34357 0.34682 Eigenvalues --- 0.34808 0.34818 0.35192 0.35240 0.35411 Eigenvalues --- 0.35499 0.36417 0.39023 0.39576 0.40379 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 D20 1 0.70944 -0.44776 -0.39602 0.11743 -0.11360 A70 A44 D22 A18 D26 1 -0.11008 0.09667 0.08324 0.07855 -0.07834 RFO step: Lambda0=1.329937594D-05 Lambda=-9.57121718D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.26717793 RMS(Int)= 0.02010479 Iteration 2 RMS(Cart)= 0.04628318 RMS(Int)= 0.00118545 Iteration 3 RMS(Cart)= 0.00109500 RMS(Int)= 0.00109223 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00109223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86029 -0.00015 0.00000 -0.00327 -0.00379 2.85650 R2 2.89292 0.00055 0.00000 0.00183 0.00115 2.89407 R3 2.08326 -0.00022 0.00000 0.00068 0.00068 2.08394 R4 2.07406 0.00000 0.00000 0.00112 0.00112 2.07518 R5 2.72568 0.00008 0.00000 -0.00265 -0.00265 2.72304 R6 2.05870 -0.00023 0.00000 -0.00038 -0.00038 2.05832 R7 4.42393 0.00012 0.00000 0.01687 0.01766 4.44160 R8 2.06623 0.00004 0.00000 0.00017 0.00017 2.06639 R9 2.07200 0.00005 0.00000 -0.00092 -0.00092 2.07108 R10 2.39478 0.00003 0.00000 0.00786 0.00786 2.40264 R11 2.07957 -0.00007 0.00000 0.00000 0.00000 2.07957 R12 2.89841 -0.00008 0.00000 0.00005 0.00005 2.89845 R13 2.07246 0.00008 0.00000 -0.00020 -0.00099 2.07147 R14 2.07960 -0.00002 0.00000 -0.00021 -0.00021 2.07940 R15 2.07952 0.00002 0.00000 0.00031 0.00031 2.07983 R16 2.89859 0.00014 0.00000 0.00005 0.00005 2.89863 R17 2.07755 0.00001 0.00000 0.00013 0.00013 2.07768 R18 2.89571 -0.00000 0.00000 -0.00036 -0.00036 2.89535 R19 2.07761 -0.00001 0.00000 0.00009 0.00009 2.07770 R20 2.07353 0.00001 0.00000 -0.00004 -0.00004 2.07349 R21 2.07340 -0.00002 0.00000 0.00004 0.00004 2.07344 R22 2.07176 0.00001 0.00000 0.00005 0.00005 2.07181 R23 5.42301 0.00011 0.00000 -0.03280 -0.03251 5.39050 R24 2.70015 0.00037 0.00000 -0.02365 -0.02365 2.67650 R25 2.62169 0.00078 0.00000 0.00012 0.00012 2.62181 R26 2.93292 -0.00003 0.00000 -0.00066 -0.00066 2.93226 R27 2.92509 0.00088 0.00000 0.00214 0.00214 2.92723 R28 2.93563 -0.00008 0.00000 -0.00302 -0.00302 2.93261 R29 2.07802 -0.00004 0.00000 -0.00035 -0.00035 2.07766 R30 2.07196 0.00010 0.00000 0.00221 0.00221 2.07417 R31 2.07348 0.00025 0.00000 0.00031 0.00031 2.07379 R32 2.07347 0.00018 0.00000 -0.00013 -0.00013 2.07334 R33 2.07783 0.00013 0.00000 0.00013 0.00013 2.07796 R34 2.07271 0.00019 0.00000 0.00178 0.00178 2.07449 R35 2.07453 -0.00041 0.00000 -0.00006 -0.00006 2.07448 R36 2.07515 -0.00031 0.00000 -0.00206 -0.00206 2.07310 R37 2.07812 0.00002 0.00000 -0.00012 -0.00012 2.07800 A1 2.02265 0.00013 0.00000 0.01627 0.01216 2.03480 A2 1.81983 -0.00020 0.00000 -0.01543 -0.01377 1.80606 A3 1.91127 -0.00013 0.00000 0.00093 0.00183 1.91309 A4 1.91437 0.00003 0.00000 -0.00566 -0.00386 1.91052 A5 1.92898 0.00010 0.00000 0.00318 0.00371 1.93269 A6 1.85698 0.00005 0.00000 -0.00177 -0.00238 1.85460 A7 2.04598 0.00045 0.00000 0.00571 0.00695 2.05293 A8 1.98828 -0.00020 0.00000 -0.00472 -0.00499 1.98329 A9 1.81084 -0.00013 0.00000 0.01341 0.01067 1.82150 A10 2.01043 -0.00029 0.00000 -0.00422 -0.00471 2.00573 A11 1.93741 0.00003 0.00000 -0.00963 -0.00767 1.92974 A12 1.60570 0.00009 0.00000 -0.00045 -0.00064 1.60506 A13 1.99843 -0.00014 0.00000 -0.00468 -0.00475 1.99368 A14 1.98397 0.00048 0.00000 0.00823 0.00834 1.99231 A15 1.82221 -0.00076 0.00000 -0.01271 -0.01274 1.80947 A16 1.93079 -0.00010 0.00000 0.00295 0.00290 1.93369 A17 1.90752 0.00026 0.00000 -0.00471 -0.00484 1.90269 A18 1.80583 0.00026 0.00000 0.01089 0.01090 1.81673 A19 1.90437 -0.00007 0.00000 -0.00018 0.00055 1.90493 A20 1.97240 0.00018 0.00000 -0.00383 -0.00189 1.97051 A21 1.89865 0.00008 0.00000 0.00858 0.00363 1.90228 A22 1.90693 -0.00005 0.00000 0.00050 -0.00055 1.90638 A23 1.86009 -0.00002 0.00000 -0.00259 -0.00195 1.85814 A24 1.91799 -0.00013 0.00000 -0.00241 0.00020 1.91819 A25 1.91177 0.00005 0.00000 0.00099 0.00099 1.91276 A26 1.90543 0.00011 0.00000 0.00183 0.00183 1.90726 A27 1.98066 -0.00024 0.00000 -0.00283 -0.00283 1.97783 A28 1.85056 -0.00004 0.00000 -0.00016 -0.00016 1.85040 A29 1.90572 0.00004 0.00000 0.00133 0.00133 1.90705 A30 1.90518 0.00010 0.00000 -0.00100 -0.00100 1.90417 A31 1.90605 -0.00007 0.00000 -0.00033 -0.00033 1.90572 A32 1.97614 0.00017 0.00000 0.00093 0.00093 1.97708 A33 1.90566 -0.00006 0.00000 -0.00101 -0.00101 1.90465 A34 1.90993 -0.00006 0.00000 0.00032 0.00032 1.91025 A35 1.85114 0.00003 0.00000 0.00010 0.00010 1.85124 A36 1.91074 -0.00003 0.00000 -0.00006 -0.00006 1.91068 A37 1.93965 0.00003 0.00000 0.00018 0.00018 1.93983 A38 1.93932 -0.00000 0.00000 0.00012 0.00012 1.93943 A39 1.94582 -0.00001 0.00000 -0.00008 -0.00008 1.94574 A40 1.87652 -0.00001 0.00000 -0.00014 -0.00014 1.87638 A41 1.87967 -0.00002 0.00000 -0.00000 -0.00000 1.87967 A42 1.87984 0.00001 0.00000 -0.00009 -0.00009 1.87975 A43 2.01078 -0.00019 0.00000 -0.01998 -0.02986 1.98092 A44 1.94575 0.00334 0.00000 0.03965 0.03965 1.98540 A45 1.94577 0.00009 0.00000 -0.00591 -0.00591 1.93986 A46 1.88983 0.00030 0.00000 0.00177 0.00173 1.89156 A47 1.94281 -0.00010 0.00000 0.00690 0.00689 1.94970 A48 1.89414 -0.00037 0.00000 -0.00486 -0.00486 1.88928 A49 1.89803 0.00002 0.00000 -0.00068 -0.00067 1.89736 A50 1.89193 0.00006 0.00000 0.00272 0.00271 1.89464 A51 1.97008 -0.00007 0.00000 0.00478 0.00477 1.97485 A52 1.92400 0.00013 0.00000 0.00232 0.00230 1.92630 A53 1.91653 0.00012 0.00000 -0.01022 -0.01022 1.90631 A54 1.88194 0.00002 0.00000 0.00210 0.00208 1.88402 A55 1.88803 -0.00009 0.00000 0.00298 0.00299 1.89102 A56 1.88064 -0.00012 0.00000 -0.00202 -0.00203 1.87861 A57 1.91353 0.00047 0.00000 0.00426 0.00426 1.91779 A58 1.97146 0.00010 0.00000 -0.00097 -0.00098 1.97049 A59 1.91468 0.00002 0.00000 0.00025 0.00025 1.91493 A60 1.88982 -0.00024 0.00000 0.00021 0.00020 1.89002 A61 1.88189 -0.00033 0.00000 -0.00245 -0.00245 1.87944 A62 1.89016 -0.00005 0.00000 -0.00146 -0.00146 1.88870 A63 1.90903 0.00005 0.00000 0.00991 0.00991 1.91894 A64 1.92585 0.00020 0.00000 -0.00102 -0.00104 1.92481 A65 1.97627 -0.00024 0.00000 -0.00637 -0.00637 1.96990 A66 1.87925 -0.00004 0.00000 0.00138 0.00136 1.88061 A67 1.88823 0.00009 0.00000 -0.00309 -0.00307 1.88515 A68 1.88237 -0.00005 0.00000 -0.00065 -0.00066 1.88171 A69 1.11371 0.00020 0.00000 0.03854 0.03407 1.14778 A70 3.08463 -0.00075 0.00000 -0.03234 -0.03232 3.05232 A71 3.30533 0.00050 0.00000 -0.01135 -0.01136 3.29397 D1 -2.97162 0.00008 0.00000 -0.08850 -0.08958 -3.06119 D2 -0.55000 -0.00012 0.00000 -0.09449 -0.09520 -0.64520 D3 1.16921 -0.00014 0.00000 -0.08998 -0.09237 1.07684 D4 -0.86589 0.00005 0.00000 -0.09714 -0.09728 -0.96318 D5 1.55573 -0.00014 0.00000 -0.10314 -0.10291 1.45282 D6 -3.00825 -0.00016 0.00000 -0.09862 -0.10008 -3.10833 D7 1.11545 -0.00005 0.00000 -0.10643 -0.10602 1.00943 D8 -2.74611 -0.00024 0.00000 -0.11243 -0.11164 -2.85776 D9 -1.02691 -0.00026 0.00000 -0.10792 -0.10881 -1.13572 D10 1.06330 -0.00017 0.00000 -0.12004 -0.11970 0.94359 D11 -3.09470 -0.00017 0.00000 -0.12210 -0.12127 3.06721 D12 -0.95950 -0.00015 0.00000 -0.12158 -0.11968 -1.07918 D13 -0.99068 -0.00003 0.00000 -0.10667 -0.10701 -1.09769 D14 1.13450 -0.00002 0.00000 -0.10872 -0.10858 1.02592 D15 -3.01348 -0.00001 0.00000 -0.10820 -0.10699 -3.12047 D16 -3.03279 -0.00016 0.00000 -0.10297 -0.10397 -3.13676 D17 -0.90761 -0.00016 0.00000 -0.10503 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-0.03171 -0.98373 D54 1.18150 -0.00009 0.00000 -0.03189 -0.03189 1.14961 D55 -1.02993 -0.00002 0.00000 -0.00894 -0.00894 -1.03886 D56 1.05891 -0.00001 0.00000 -0.00891 -0.00891 1.05000 D57 -3.12711 -0.00000 0.00000 -0.00900 -0.00900 -3.13611 D58 1.10067 -0.00003 0.00000 -0.00849 -0.00849 1.09218 D59 -3.09368 -0.00001 0.00000 -0.00847 -0.00847 -3.10215 D60 -0.99651 -0.00001 0.00000 -0.00856 -0.00856 -1.00507 D61 3.12258 -0.00004 0.00000 -0.00823 -0.00823 3.11434 D62 -1.07178 -0.00003 0.00000 -0.00820 -0.00820 -1.07998 D63 1.02540 -0.00002 0.00000 -0.00830 -0.00830 1.01710 D64 0.24301 -0.00019 0.00000 -0.20764 -0.20465 0.03836 D65 0.95960 0.00068 0.00000 0.20158 0.20157 1.16117 D66 3.04206 0.00047 0.00000 0.19318 0.19317 -3.04795 D67 -1.16316 0.00066 0.00000 0.20175 0.20176 -0.96140 D68 3.13104 -0.00013 0.00000 -0.08401 -0.08401 3.04703 D69 -1.04651 -0.00005 0.00000 -0.07644 -0.07643 -1.12294 D70 1.02290 -0.00005 0.00000 -0.08379 -0.08378 0.93912 D71 1.05114 -0.00031 0.00000 -0.07953 -0.07954 0.97160 D72 -3.12640 -0.00024 0.00000 -0.07195 -0.07196 3.08483 D73 -1.05699 -0.00023 0.00000 -0.07931 -0.07931 -1.13630 D74 -1.00362 -0.00018 0.00000 -0.07968 -0.07969 -1.08331 D75 1.10202 -0.00011 0.00000 -0.07211 -0.07211 1.02991 D76 -3.11176 -0.00010 0.00000 -0.07947 -0.07946 3.09196 D77 1.04769 -0.00011 0.00000 0.00668 0.00668 1.05437 D78 -3.12627 -0.00001 0.00000 0.00930 0.00931 -3.11696 D79 -1.01579 0.00001 0.00000 0.00697 0.00697 -1.00882 D80 -3.12079 -0.00004 0.00000 -0.00227 -0.00227 -3.12306 D81 -1.01156 0.00006 0.00000 0.00035 0.00035 -1.01121 D82 1.09891 0.00008 0.00000 -0.00198 -0.00199 1.09693 D83 -1.06214 -0.00019 0.00000 -0.00426 -0.00426 -1.06641 D84 1.04709 -0.00009 0.00000 -0.00164 -0.00164 1.04544 D85 -3.12562 -0.00007 0.00000 -0.00398 -0.00398 -3.12960 D86 -0.93342 -0.00027 0.00000 -0.09821 -0.09823 -1.03165 D87 1.13080 -0.00018 0.00000 -0.09109 -0.09109 1.03971 D88 -3.04064 -0.00027 0.00000 -0.09706 -0.09705 -3.13769 D89 -3.08372 -0.00033 0.00000 -0.09485 -0.09486 3.10460 D90 -1.01951 -0.00024 0.00000 -0.08772 -0.08773 -1.10723 D91 1.09225 -0.00033 0.00000 -0.09370 -0.09369 0.99856 D92 1.14329 0.00007 0.00000 -0.09020 -0.09020 1.05308 D93 -3.07568 0.00016 0.00000 -0.08308 -0.08307 3.12444 D94 -0.96392 0.00007 0.00000 -0.08905 -0.08903 -1.05296 Item Value Threshold Converged? Maximum Force 0.003337 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 1.140077 0.001800 NO RMS Displacement 0.292517 0.001200 NO Predicted change in Energy=-8.080314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015631 -0.269687 0.174180 2 6 0 0.070614 -0.061933 1.668946 3 6 0 1.368454 0.212859 2.231526 4 1 0 1.363765 0.373981 3.313069 5 1 0 2.141825 -0.510603 1.949310 6 1 0 -0.741865 0.540075 2.073735 7 6 0 -1.418440 -0.451721 -0.412689 8 1 0 -2.050829 0.394861 -0.105441 9 6 0 -1.416807 -0.551618 -1.943228 10 1 0 -0.939482 0.342855 -2.370885 11 1 0 -0.793622 -1.404984 -2.251004 12 6 0 -2.819495 -0.712355 -2.542770 13 1 0 -3.435946 0.151961 -2.256827 14 6 0 -2.813460 -0.852241 -4.068514 15 1 0 -2.360230 0.026252 -4.544721 16 1 0 -2.237699 -1.731853 -4.382628 17 1 0 -3.829610 -0.959648 -4.465875 18 1 0 -3.303609 -1.592573 -2.095908 19 1 0 -1.872000 -1.351209 0.019518 20 1 0 0.439729 0.645640 -0.239258 21 1 0 0.640024 -1.099670 -0.121035 22 1 0 1.724852 1.288043 1.654050 23 8 0 2.166269 2.344458 0.820284 24 6 0 2.140533 3.588630 1.433681 25 6 0 3.173113 3.664379 2.589433 26 1 0 3.247861 4.665664 3.037358 27 1 0 2.908120 2.956691 3.385481 28 1 0 4.162771 3.381431 2.208896 29 6 0 2.512985 4.660704 0.379443 30 1 0 1.787038 4.643228 -0.443029 31 1 0 2.539272 5.678440 0.794966 32 1 0 3.501144 4.436978 -0.043156 33 6 0 0.734291 3.920491 1.999938 34 1 0 -0.007402 3.909722 1.190700 35 1 0 0.434261 3.167006 2.738672 36 1 0 0.691407 4.905249 2.487375 37 35 0 -0.825598 -2.032571 2.584223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511597 0.000000 3 C 2.526107 1.440970 0.000000 4 H 3.488505 2.136680 1.093489 0.000000 5 H 2.804237 2.137714 1.095968 1.802139 0.000000 6 H 2.188936 1.089216 2.141359 2.448921 3.071657 7 C 1.531477 2.588903 3.898758 4.722681 4.272937 8 H 2.159130 2.803146 4.145604 4.831780 4.756071 9 C 2.554641 3.937005 5.076482 6.018053 5.274220 10 H 2.775979 4.183823 5.150305 6.132963 5.374655 11 H 2.788491 4.232812 5.233074 6.227194 5.201865 12 C 3.929303 5.149207 6.417853 7.278093 6.695833 13 H 4.217361 5.268150 6.575050 7.355968 7.017272 14 C 5.115434 6.470001 7.636317 8.569748 7.802933 15 H 5.277570 6.672813 7.736629 8.702523 7.920173 16 H 5.276363 6.688684 7.780313 8.753789 7.795198 17 H 6.045873 7.324866 8.558611 9.447840 8.775778 18 H 4.208814 5.282269 6.619247 7.410043 6.869294 19 H 2.153999 2.855975 4.223722 4.928887 4.532273 20 H 1.102773 2.068368 2.674809 3.680580 3.003974 21 H 1.098138 2.145963 2.790678 3.806378 2.624640 22 H 2.765108 2.135219 1.271423 1.928272 1.869805 23 O 3.465818 3.301925 2.678026 3.277310 3.070287 24 C 4.595868 4.203156 3.553659 3.803871 4.131535 25 C 5.610563 4.935403 3.911251 3.824148 4.347848 26 H 6.573116 5.858124 4.899898 4.695144 5.403785 27 H 5.410203 4.484420 3.351238 3.010094 3.830395 28 H 5.910142 5.375319 4.224756 4.254220 4.393123 29 C 5.544798 5.470949 4.952119 5.320043 5.417070 30 H 5.269469 5.435539 5.191977 5.702096 5.693077 31 H 6.503317 6.309516 5.771230 5.988318 6.308306 32 H 5.879425 5.911009 5.250307 5.686878 5.504201 33 C 4.631778 4.050891 3.768597 3.833833 4.649549 34 H 4.301261 4.001106 4.079595 4.345804 4.973323 35 H 4.311599 3.420906 3.139570 2.999150 4.130820 36 H 5.712333 5.072288 4.747881 4.654700 5.632466 37 Br 3.093883 2.350392 3.159148 3.334070 3.394864 6 7 8 9 10 6 H 0.000000 7 C 2.761107 0.000000 8 H 2.546228 1.100463 0.000000 9 C 4.217028 1.533796 2.162237 0.000000 10 H 4.453379 2.166860 2.523893 1.100369 0.000000 11 H 4.742288 2.162987 3.069765 1.100600 1.758006 12 C 5.215098 2.562837 2.785202 1.533890 2.162744 13 H 5.114926 2.799216 2.570216 2.161085 2.506349 14 C 6.630027 3.933390 4.224076 2.560831 2.796782 15 H 6.832794 4.264870 4.465290 2.826968 2.616166 16 H 7.005983 4.250923 4.780394 2.831518 3.168105 17 H 7.385785 4.743422 4.900218 3.514521 3.799781 18 H 5.338224 2.772838 3.079173 2.160305 3.067668 19 H 3.012302 1.096174 1.759646 2.167698 3.074649 20 H 2.599470 2.164964 2.506727 2.789922 2.556899 21 H 3.068451 2.177653 3.078077 2.802018 3.104439 22 H 2.611568 4.144692 4.260206 5.118084 4.918553 23 O 3.644747 4.710517 4.737279 5.372400 4.882178 24 C 4.244005 5.692083 5.489679 6.418710 5.873353 25 C 5.035304 6.858380 6.726193 7.706297 7.249187 26 H 5.819533 7.737235 7.496203 8.589842 8.091329 27 H 4.569804 6.690477 6.583364 7.707682 7.400806 28 H 5.669835 7.260556 7.272179 7.990038 7.499355 29 C 5.517632 6.497727 6.265854 6.928663 6.174759 30 H 5.437400 6.019511 5.735139 6.285034 5.444607 31 H 6.229279 7.395998 7.056626 7.871588 7.112862 32 H 6.137606 6.945375 6.867823 7.258278 6.472969 33 C 3.689403 5.437946 4.961812 6.338418 5.891103 34 H 3.560015 4.856343 4.267297 5.631295 5.126032 35 H 2.954011 5.143808 4.685023 6.258978 5.997547 36 H 4.613038 6.446623 5.880999 7.338406 6.861336 37 Br 2.624141 3.439771 3.824645 4.800058 5.496245 11 12 13 14 15 11 H 0.000000 12 C 2.160792 0.000000 13 H 3.066918 1.099462 0.000000 14 C 2.772835 1.532154 2.162896 0.000000 15 H 3.124713 2.182721 2.531290 1.097243 0.000000 16 H 2.595385 2.182416 3.082788 1.097218 1.769808 17 H 3.784336 2.186279 2.504104 1.096355 1.771241 18 H 2.521761 1.099471 1.756931 2.163218 3.083382 19 H 2.514172 2.805567 3.144391 4.224609 4.792499 20 H 3.126233 4.215787 4.397176 5.243099 5.173047 21 H 2.585600 4.240647 4.768828 5.250749 5.462437 22 H 5.370713 6.501230 6.574153 7.610837 7.530257 23 O 5.679091 6.746264 6.757253 7.675736 7.392330 24 C 6.864572 7.675449 7.518488 8.633512 8.287864 25 C 8.053773 9.022564 8.916445 10.028319 9.733961 26 H 9.008502 9.842445 9.647548 10.848055 10.510125 27 H 8.031006 9.022840 8.941439 10.139353 9.961480 28 H 8.207698 9.385598 9.386835 10.295516 9.970863 29 C 7.392257 8.114458 7.916342 8.862725 8.335092 30 H 6.819783 7.369622 7.123265 8.031743 7.439097 31 H 8.400060 8.983269 8.692447 9.744484 9.190462 32 H 7.579454 8.527261 8.448960 9.168073 8.606642 33 C 6.983245 7.397896 7.050727 8.496565 8.220324 34 H 6.380405 6.573451 6.145008 7.629520 7.315203 35 H 6.878056 7.316420 7.001715 8.546334 8.409598 36 H 8.029731 8.317828 7.882655 9.402790 9.086664 37 Br 4.875890 5.657266 5.917927 7.042988 7.577314 16 17 18 19 20 16 H 0.000000 17 H 1.771275 0.000000 18 H 2.526787 2.508787 0.000000 19 H 4.433680 4.909614 2.565695 0.000000 20 H 5.476185 6.218400 4.740182 3.065691 0.000000 21 H 5.180938 6.234972 4.437940 2.528495 1.760739 22 H 7.827073 8.564908 6.902576 4.751283 2.376729 23 O 7.942389 8.649344 7.343292 5.532340 2.643776 24 C 9.016979 9.546424 8.303104 6.519377 3.788489 25 C 10.344363 10.963445 9.567439 7.563977 4.958394 26 H 11.228347 11.748754 10.413342 8.457132 5.897661 27 H 10.430984 11.062482 9.451296 7.262042 4.957080 28 H 10.514746 11.281653 9.950823 7.975570 5.228676 29 C 9.279607 9.761863 8.891771 7.449881 4.560912 30 H 8.506504 8.895069 8.217780 7.038166 4.223443 31 H 10.224450 10.597326 9.765451 8.335262 5.550385 32 H 9.477331 10.120473 9.320619 7.897956 4.876983 33 C 9.028780 9.297940 7.967086 6.205291 3.978117 34 H 8.237936 8.385516 7.207081 5.703138 3.591509 35 H 9.047160 9.333561 7.745865 5.755597 3.901972 36 H 9.991383 10.157967 8.898782 7.197544 5.063807 37 Br 7.114877 7.738160 5.313921 2.852529 4.092177 21 22 23 24 25 21 H 0.000000 22 H 3.166852 0.000000 23 O 3.882978 1.416343 0.000000 24 C 5.162251 2.348202 1.387402 0.000000 25 C 6.038157 2.935877 2.426070 1.551684 0.000000 26 H 7.072152 3.954923 3.387219 2.226646 1.099452 27 H 5.821854 2.679993 2.739600 2.190447 1.097604 28 H 6.157808 3.260916 2.643781 2.175624 1.097402 29 C 6.077859 3.690612 2.383180 1.549025 2.512466 30 H 5.865169 3.957130 2.650306 2.181554 3.474936 31 H 7.098520 4.547185 3.354879 2.221319 2.770977 32 H 6.232700 3.993935 2.627939 2.179910 2.763158 33 C 5.450636 2.833837 2.434342 1.551868 2.522092 34 H 5.218603 3.176256 2.704091 2.185353 3.483149 35 H 5.140505 2.524388 2.712314 2.189094 2.787645 36 H 6.547175 3.853131 3.392943 2.223448 2.776516 37 Br 3.215084 4.289114 5.587587 6.459070 6.960242 26 27 28 29 30 26 H 0.000000 27 H 1.776851 0.000000 28 H 1.781197 1.771695 0.000000 29 C 2.757639 3.477937 2.775830 0.000000 30 H 3.774599 4.331134 3.777426 1.097163 0.000000 31 H 2.560495 3.775544 3.148207 1.099608 1.780492 32 H 3.099357 3.781333 2.573650 1.097771 1.772173 33 C 2.819495 2.752120 3.476884 2.517473 2.756577 34 H 3.818158 3.771684 4.325062 2.752175 2.535177 35 H 3.201801 2.565652 3.772059 3.481119 3.759317 36 H 2.625898 3.085010 3.801308 2.796663 3.139479 37 Br 7.852691 6.282946 7.371304 7.797892 7.781800 31 32 33 34 35 31 H 0.000000 32 H 1.780134 0.000000 33 C 2.792902 3.477998 0.000000 34 H 3.125783 3.756368 1.097767 0.000000 35 H 3.810035 4.330955 1.097035 1.772826 0.000000 36 H 2.622342 3.810182 1.099628 1.777856 1.775039 37 Br 8.601365 8.214553 6.181714 6.158100 5.352261 36 37 36 H 0.000000 37 Br 7.102396 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.756759 0.182650 -0.557129 2 6 0 -0.013231 -1.000327 0.019634 3 6 0 1.167221 -1.450122 -0.673629 4 1 0 1.672552 -2.295042 -0.197741 5 1 0 1.014766 -1.639687 -1.742258 6 1 0 0.073899 -0.974334 1.105048 7 6 0 -1.943160 0.709072 0.255739 8 1 0 -1.609245 0.928106 1.281187 9 6 0 -2.570135 1.970274 -0.351554 10 1 0 -1.802387 2.752045 -0.452588 11 1 0 -2.914602 1.749006 -1.373172 12 6 0 -3.745923 2.518374 0.466937 13 1 0 -3.397561 2.763368 1.480564 14 6 0 -4.396958 3.754779 -0.161516 15 1 0 -3.672730 4.572041 -0.268839 16 1 0 -4.790915 3.529522 -1.160487 17 1 0 -5.228856 4.124741 0.449275 18 1 0 -4.500623 1.727942 0.587281 19 1 0 -2.698532 -0.081111 0.337106 20 1 0 0.017795 0.964644 -0.625403 21 1 0 -1.060498 -0.040185 -1.588630 22 1 0 1.936326 -0.438096 -0.645410 23 8 0 2.649939 0.777087 -0.787231 24 6 0 3.742834 0.885629 0.060521 25 6 0 4.838026 -0.151932 -0.302445 26 1 0 5.758317 -0.033263 0.287279 27 1 0 4.464860 -1.172128 -0.145333 28 1 0 5.093237 -0.051203 -1.364995 29 6 0 4.345909 2.303469 -0.099194 30 1 0 3.597785 3.059614 0.169735 31 1 0 5.236982 2.462278 0.525231 32 1 0 4.627049 2.470478 -1.147130 33 6 0 3.339548 0.684934 1.545572 34 1 0 2.591545 1.434442 1.835093 35 1 0 2.891882 -0.306507 1.687428 36 1 0 4.191739 0.771045 2.235165 37 35 0 -1.621044 -2.712435 0.108909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4280143 0.2440322 0.1640705 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1102.1052093136 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999844 -0.016979 -0.003073 0.003855 Ang= -2.03 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 22113675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 667. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 2257 211. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 667. Iteration 1 A^-1*A deviation from orthogonality is 4.15D-15 for 1753 892. Error on total polarization charges = 0.01113 SCF Done: E(RB3LYP) = -3080.64467639 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0068 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 0.000028026 0.000140994 -0.000195997 2 6 0.000048842 0.000139852 0.000324827 3 6 -0.000152874 -0.000063514 0.000107008 4 1 0.000204115 -0.000116728 0.000076372 5 1 -0.000036108 0.000041137 -0.000184721 6 1 -0.000085694 -0.000069361 -0.000100725 7 6 0.000373658 0.000024705 -0.000026241 8 1 0.000065193 0.000017479 0.000074102 9 6 0.000004497 -0.000191998 0.000069515 10 1 -0.000060734 0.000005273 -0.000027438 11 1 0.000045309 0.000042443 0.000064752 12 6 -0.000065349 -0.000036003 -0.000057633 13 1 -0.000021168 -0.000039877 0.000046631 14 6 -0.000010929 0.000055995 -0.000056250 15 1 -0.000010028 0.000014670 -0.000003952 16 1 0.000005193 0.000007414 -0.000009459 17 1 0.000000395 -0.000005316 -0.000005206 18 1 -0.000006191 0.000012184 -0.000083505 19 1 -0.000301615 -0.000070286 -0.000039159 20 1 0.000186174 -0.000313769 0.000287952 21 1 -0.000181501 -0.000018517 0.000026745 22 1 0.000081551 0.000218869 -0.000244888 23 8 -0.000165320 0.000370381 0.000416633 24 6 -0.000060677 0.000142067 -0.000625308 25 6 0.000251875 -0.001084422 -0.000141943 26 1 -0.000126867 -0.000057673 0.000090592 27 1 0.000033377 -0.000030706 0.000004284 28 1 0.000185110 0.000245974 0.000298074 29 6 0.000121442 0.000265680 0.000089012 30 1 0.000009069 0.000016678 -0.000196251 31 1 -0.000216546 0.000074714 -0.000098292 32 1 -0.000180436 0.000135825 0.000142452 33 6 -0.000078200 0.000496170 -0.000138888 34 1 0.000135865 -0.000316923 0.000028492 35 1 0.000104900 0.000044612 0.000153982 36 1 -0.000037929 0.000069704 -0.000123233 37 35 -0.000086428 -0.000167727 0.000057663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084422 RMS 0.000190310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794953 RMS 0.000174057 Search for a saddle point. Step number 29 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 13 14 18 19 20 21 23 25 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03718 -0.00023 0.00145 0.00241 0.00322 Eigenvalues --- 0.00347 0.00380 0.00429 0.00521 0.00560 Eigenvalues --- 0.00808 0.01115 0.01442 0.01713 0.02404 Eigenvalues --- 0.02897 0.03327 0.03422 0.03774 0.03982 Eigenvalues --- 0.04188 0.04257 0.04343 0.04368 0.04399 Eigenvalues --- 0.04506 0.04547 0.04591 0.04674 0.04695 Eigenvalues --- 0.04733 0.04756 0.04892 0.04906 0.04939 Eigenvalues --- 0.05217 0.05545 0.05851 0.06035 0.06437 Eigenvalues --- 0.06809 0.07102 0.07232 0.07598 0.08112 Eigenvalues --- 0.08539 0.09696 0.09747 0.10378 0.11004 Eigenvalues --- 0.11499 0.11687 0.11936 0.11969 0.12149 Eigenvalues --- 0.12434 0.12759 0.13126 0.13325 0.13803 Eigenvalues --- 0.13953 0.14294 0.14324 0.14757 0.15154 Eigenvalues --- 0.17044 0.17568 0.17954 0.19329 0.19630 Eigenvalues --- 0.22419 0.24191 0.24403 0.24986 0.25900 Eigenvalues --- 0.27476 0.31672 0.32586 0.32740 0.32827 Eigenvalues --- 0.32993 0.33039 0.33107 0.33272 0.33332 Eigenvalues --- 0.33386 0.33749 0.33904 0.33999 0.34035 Eigenvalues --- 0.34154 0.34227 0.34252 0.34356 0.34682 Eigenvalues --- 0.34808 0.34818 0.35192 0.35239 0.35410 Eigenvalues --- 0.35499 0.36413 0.39022 0.39569 0.40382 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 D20 1 0.71001 -0.44875 -0.39571 0.11734 -0.11468 A70 A44 D22 A18 D26 1 -0.10901 0.09578 0.08399 0.07785 -0.07526 RFO step: Lambda0=9.698185036D-07 Lambda=-4.01553780D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15774006 RMS(Int)= 0.02927276 Iteration 2 RMS(Cart)= 0.16035870 RMS(Int)= 0.00748999 Iteration 3 RMS(Cart)= 0.03000627 RMS(Int)= 0.00047245 Iteration 4 RMS(Cart)= 0.00037899 RMS(Int)= 0.00044008 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00044008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85650 -0.00009 0.00000 0.00175 0.00131 2.85782 R2 2.89407 -0.00002 0.00000 0.00011 -0.00004 2.89403 R3 2.08394 -0.00029 0.00000 -0.00050 -0.00050 2.08344 R4 2.07518 -0.00010 0.00000 -0.00111 -0.00111 2.07407 R5 2.72304 0.00004 0.00000 -0.00181 -0.00181 2.72123 R6 2.05832 -0.00001 0.00000 -0.00094 -0.00094 2.05738 R7 4.44160 0.00020 0.00000 0.01039 0.01072 4.45232 R8 2.06639 0.00006 0.00000 -0.00019 -0.00019 2.06620 R9 2.07108 -0.00001 0.00000 0.00039 0.00039 2.07147 R10 2.40264 0.00065 0.00000 0.00151 0.00151 2.40415 R11 2.07957 0.00000 0.00000 -0.00010 -0.00010 2.07947 R12 2.89845 0.00009 0.00000 -0.00014 -0.00014 2.89831 R13 2.07147 0.00016 0.00000 0.00149 0.00123 2.07270 R14 2.07940 -0.00001 0.00000 0.00009 0.00009 2.07949 R15 2.07983 -0.00003 0.00000 -0.00026 -0.00026 2.07957 R16 2.89863 0.00016 0.00000 0.00073 0.00073 2.89936 R17 2.07768 -0.00001 0.00000 -0.00002 -0.00002 2.07766 R18 2.89535 0.00008 0.00000 0.00012 0.00012 2.89547 R19 2.07770 -0.00005 0.00000 -0.00023 -0.00023 2.07747 R20 2.07349 0.00001 0.00000 -0.00003 -0.00003 2.07345 R21 2.07344 0.00000 0.00000 0.00004 0.00004 2.07348 R22 2.07181 0.00000 0.00000 -0.00003 -0.00003 2.07178 R23 5.39050 0.00007 0.00000 0.07340 0.07354 5.46404 R24 2.67650 0.00032 0.00000 0.00744 0.00744 2.68394 R25 2.62181 -0.00026 0.00000 0.00137 0.00137 2.62318 R26 2.93226 0.00038 0.00000 0.00134 0.00134 2.93360 R27 2.92723 0.00031 0.00000 0.00074 0.00074 2.92798 R28 2.93261 -0.00009 0.00000 0.00106 0.00106 2.93367 R29 2.07766 -0.00003 0.00000 0.00038 0.00038 2.07804 R30 2.07417 0.00002 0.00000 -0.00077 -0.00077 2.07340 R31 2.07379 0.00000 0.00000 0.00044 0.00044 2.07423 R32 2.07334 0.00014 0.00000 0.00077 0.00077 2.07411 R33 2.07796 0.00002 0.00000 -0.00025 -0.00025 2.07771 R34 2.07449 -0.00024 0.00000 -0.00079 -0.00079 2.07370 R35 2.07448 -0.00011 0.00000 -0.00111 -0.00111 2.07337 R36 2.07310 0.00004 0.00000 0.00041 0.00041 2.07350 R37 2.07800 0.00001 0.00000 -0.00038 -0.00038 2.07761 A1 2.03480 0.00010 0.00000 -0.00497 -0.00670 2.02811 A2 1.80606 -0.00022 0.00000 0.00645 0.00741 1.81346 A3 1.91309 0.00002 0.00000 -0.00306 -0.00292 1.91017 A4 1.91052 0.00017 0.00000 0.00413 0.00462 1.91513 A5 1.93269 -0.00008 0.00000 -0.00245 -0.00198 1.93071 A6 1.85460 -0.00001 0.00000 0.00115 0.00090 1.85551 A7 2.05293 -0.00037 0.00000 -0.00474 -0.00386 2.04907 A8 1.98329 0.00013 0.00000 0.00717 0.00687 1.99016 A9 1.82150 -0.00010 0.00000 -0.00906 -0.01052 1.81099 A10 2.00573 0.00016 0.00000 0.00397 0.00366 2.00939 A11 1.92974 0.00035 0.00000 0.00878 0.00947 1.93921 A12 1.60506 -0.00010 0.00000 -0.00802 -0.00779 1.59727 A13 1.99368 0.00014 0.00000 0.00815 0.00818 2.00186 A14 1.99231 -0.00026 0.00000 -0.00320 -0.00310 1.98921 A15 1.80947 0.00031 0.00000 0.00232 0.00234 1.81181 A16 1.93369 0.00004 0.00000 0.00108 0.00096 1.93465 A17 1.90269 -0.00021 0.00000 -0.00239 -0.00245 1.90024 A18 1.81673 -0.00003 0.00000 -0.00757 -0.00762 1.80912 A19 1.90493 -0.00008 0.00000 -0.00148 -0.00105 1.90387 A20 1.97051 -0.00007 0.00000 0.00068 0.00106 1.97157 A21 1.90228 0.00011 0.00000 0.00307 0.00140 1.90367 A22 1.90638 0.00007 0.00000 0.00045 0.00011 1.90650 A23 1.85814 -0.00004 0.00000 -0.00017 -0.00021 1.85793 A24 1.91819 0.00001 0.00000 -0.00260 -0.00138 1.91680 A25 1.91276 -0.00013 0.00000 -0.00106 -0.00106 1.91170 A26 1.90726 -0.00010 0.00000 -0.00066 -0.00066 1.90660 A27 1.97783 0.00034 0.00000 0.00232 0.00231 1.98014 A28 1.85040 0.00006 0.00000 -0.00008 -0.00008 1.85032 A29 1.90705 -0.00015 0.00000 -0.00144 -0.00144 1.90562 A30 1.90417 -0.00005 0.00000 0.00077 0.00077 1.90495 A31 1.90572 0.00001 0.00000 0.00010 0.00010 1.90582 A32 1.97708 -0.00004 0.00000 -0.00075 -0.00075 1.97633 A33 1.90465 0.00005 0.00000 0.00082 0.00082 1.90547 A34 1.91025 -0.00001 0.00000 0.00017 0.00017 1.91042 A35 1.85124 -0.00002 0.00000 -0.00011 -0.00011 1.85112 A36 1.91068 0.00001 0.00000 -0.00019 -0.00019 1.91049 A37 1.93983 -0.00001 0.00000 -0.00014 -0.00014 1.93969 A38 1.93943 0.00001 0.00000 -0.00007 -0.00007 1.93937 A39 1.94574 0.00001 0.00000 0.00002 0.00002 1.94575 A40 1.87638 -0.00001 0.00000 0.00010 0.00010 1.87648 A41 1.87967 -0.00001 0.00000 0.00018 0.00018 1.87984 A42 1.87975 -0.00001 0.00000 -0.00007 -0.00007 1.87967 A43 1.98092 -0.00014 0.00000 0.01264 0.00881 1.98973 A44 1.98540 -0.00027 0.00000 0.00661 0.00661 1.99201 A45 1.93986 -0.00052 0.00000 -0.00110 -0.00111 1.93875 A46 1.89156 0.00036 0.00000 0.00410 0.00410 1.89566 A47 1.94970 0.00010 0.00000 0.00150 0.00150 1.95120 A48 1.88928 0.00042 0.00000 0.00192 0.00191 1.89119 A49 1.89736 0.00015 0.00000 -0.00176 -0.00176 1.89560 A50 1.89464 -0.00051 0.00000 -0.00471 -0.00471 1.88993 A51 1.97485 -0.00014 0.00000 -0.00299 -0.00299 1.97186 A52 1.92630 -0.00005 0.00000 -0.00202 -0.00203 1.92428 A53 1.90631 0.00059 0.00000 0.00912 0.00912 1.91543 A54 1.88402 -0.00002 0.00000 -0.00132 -0.00133 1.88269 A55 1.89102 -0.00022 0.00000 -0.00397 -0.00397 1.88705 A56 1.87861 -0.00016 0.00000 0.00121 0.00120 1.87981 A57 1.91779 0.00012 0.00000 -0.00152 -0.00152 1.91627 A58 1.97049 0.00006 0.00000 -0.00043 -0.00044 1.97005 A59 1.91493 0.00002 0.00000 0.00254 0.00254 1.91748 A60 1.89002 -0.00013 0.00000 -0.00133 -0.00133 1.88870 A61 1.87944 -0.00007 0.00000 0.00015 0.00015 1.87959 A62 1.88870 -0.00001 0.00000 0.00060 0.00060 1.88930 A63 1.91894 -0.00022 0.00000 -0.00559 -0.00559 1.91335 A64 1.92481 -0.00005 0.00000 0.00516 0.00517 1.92997 A65 1.96990 0.00006 0.00000 -0.00086 -0.00086 1.96904 A66 1.88061 0.00008 0.00000 -0.00016 -0.00015 1.88046 A67 1.88515 0.00013 0.00000 0.00236 0.00235 1.88750 A68 1.88171 0.00001 0.00000 -0.00085 -0.00085 1.88086 A69 1.14778 0.00007 0.00000 -0.02385 -0.02553 1.12224 A70 3.05232 0.00079 0.00000 0.03810 0.03813 3.09045 A71 3.29397 -0.00026 0.00000 0.02481 0.02483 3.31880 D1 -3.06119 0.00012 0.00000 0.08037 0.08009 -2.98110 D2 -0.64520 0.00010 0.00000 0.09032 0.09029 -0.55491 D3 1.07684 -0.00002 0.00000 0.07916 0.07852 1.15536 D4 -0.96318 0.00024 0.00000 0.08735 0.08737 -0.87581 D5 1.45282 0.00021 0.00000 0.09730 0.09756 1.55038 D6 -3.10833 0.00010 0.00000 0.08614 0.08579 -3.02254 D7 1.00943 0.00013 0.00000 0.09056 0.09081 1.10024 D8 -2.85776 0.00011 0.00000 0.10051 0.10100 -2.75676 D9 -1.13572 -0.00001 0.00000 0.08935 0.08923 -1.04649 D10 0.94359 -0.00006 0.00000 0.05108 0.05153 0.99513 D11 3.06721 -0.00007 0.00000 0.05105 0.05164 3.11885 D12 -1.07918 -0.00003 0.00000 0.05040 0.05159 -1.02759 D13 -1.09769 0.00003 0.00000 0.04291 0.04292 -1.05478 D14 1.02592 0.00001 0.00000 0.04288 0.04302 1.06894 D15 -3.12047 0.00006 0.00000 0.04223 0.04298 -3.07749 D16 -3.13676 -0.00002 0.00000 0.04046 0.04019 -3.09657 D17 -1.01315 -0.00003 0.00000 0.04043 0.04030 -0.97285 D18 1.12365 0.00001 0.00000 0.03978 0.04025 1.16390 D19 3.12073 0.00016 0.00000 0.04374 0.04409 -3.11837 D20 -0.91216 0.00011 0.00000 0.04994 0.05027 -0.86189 D21 1.05244 0.00015 0.00000 0.04090 0.04124 1.09367 D22 0.71379 0.00020 0.00000 0.03243 0.03254 0.74633 D23 2.96409 0.00015 0.00000 0.03863 0.03873 3.00281 D24 -1.35450 0.00019 0.00000 0.02959 0.02969 -1.32481 D25 -1.07335 0.00005 0.00000 0.03527 0.03484 -1.03851 D26 1.17695 -0.00000 0.00000 0.04147 0.04102 1.21797 D27 3.14155 0.00003 0.00000 0.03243 0.03198 -3.10966 D28 -0.49968 0.00002 0.00000 -0.07277 -0.07204 -0.57173 D29 -2.72313 0.00032 0.00000 -0.06624 -0.06599 -2.78912 D30 1.50771 0.00011 0.00000 -0.06910 -0.06874 1.43897 D31 1.83574 0.00012 0.00000 -0.41580 -0.41575 1.41999 D32 -0.32565 -0.00017 0.00000 -0.43713 -0.43699 -0.76264 D33 -2.39206 0.00006 0.00000 -0.41944 -0.41963 -2.81170 D34 -0.99088 0.00005 0.00000 0.00310 0.00257 -0.98831 D35 1.02978 -0.00001 0.00000 0.00203 0.00151 1.03128 D36 -3.12601 0.00010 0.00000 0.00413 0.00360 -3.12241 D37 1.13191 -0.00004 0.00000 0.00198 0.00202 1.13393 D38 -3.13062 -0.00010 0.00000 0.00092 0.00096 -3.12966 D39 -1.00322 0.00000 0.00000 0.00301 0.00305 -1.00017 D40 -3.11875 -0.00005 0.00000 0.00056 0.00104 -3.11770 D41 -1.09809 -0.00011 0.00000 -0.00051 -0.00002 -1.09811 D42 1.02931 -0.00001 0.00000 0.00158 0.00207 1.03139 D43 0.44707 -0.00009 0.00000 -0.11627 -0.11587 0.33120 D44 -1.60552 -0.00003 0.00000 -0.11602 -0.11523 -1.72075 D45 2.61506 -0.00009 0.00000 -0.11508 -0.11452 2.50055 D46 1.03677 -0.00007 0.00000 -0.02369 -0.02369 1.01308 D47 -3.11285 -0.00011 0.00000 -0.02391 -0.02391 -3.13676 D48 -0.97951 -0.00009 0.00000 -0.02406 -0.02406 -1.00357 D49 -1.10153 -0.00004 0.00000 -0.02286 -0.02286 -1.12439 D50 1.03204 -0.00007 0.00000 -0.02308 -0.02308 1.00896 D51 -3.11781 -0.00005 0.00000 -0.02324 -0.02324 -3.14104 D52 -3.11729 0.00000 0.00000 -0.02240 -0.02240 -3.13969 D53 -0.98373 -0.00003 0.00000 -0.02262 -0.02262 -1.00634 D54 1.14961 -0.00001 0.00000 -0.02277 -0.02277 1.12684 D55 -1.03886 0.00001 0.00000 -0.00066 -0.00066 -1.03952 D56 1.05000 0.00001 0.00000 -0.00067 -0.00067 1.04933 D57 -3.13611 0.00002 0.00000 -0.00080 -0.00080 -3.13690 D58 1.09218 -0.00001 0.00000 -0.00091 -0.00091 1.09126 D59 -3.10215 -0.00001 0.00000 -0.00092 -0.00092 -3.10307 D60 -1.00507 0.00000 0.00000 -0.00105 -0.00105 -1.00612 D61 3.11434 -0.00003 0.00000 -0.00106 -0.00106 3.11329 D62 -1.07998 -0.00003 0.00000 -0.00107 -0.00107 -1.08105 D63 1.01710 -0.00002 0.00000 -0.00120 -0.00120 1.01590 D64 0.03836 0.00006 0.00000 0.12587 0.12633 0.16469 D65 1.16117 -0.00039 0.00000 0.01702 0.01702 1.17820 D66 -3.04795 0.00004 0.00000 0.02127 0.02127 -3.02669 D67 -0.96140 -0.00029 0.00000 0.01901 0.01901 -0.94239 D68 3.04703 0.00033 0.00000 0.05481 0.05480 3.10182 D69 -1.12294 0.00016 0.00000 0.04958 0.04958 -1.07335 D70 0.93912 0.00028 0.00000 0.05541 0.05541 0.99453 D71 0.97160 -0.00007 0.00000 0.04925 0.04924 1.02085 D72 3.08483 -0.00024 0.00000 0.04402 0.04403 3.12885 D73 -1.13630 -0.00011 0.00000 0.04985 0.04985 -1.08645 D74 -1.08331 0.00021 0.00000 0.05476 0.05475 -1.02856 D75 1.02991 0.00004 0.00000 0.04954 0.04954 1.07945 D76 3.09196 0.00017 0.00000 0.05536 0.05536 -3.13586 D77 1.05437 -0.00001 0.00000 -0.02747 -0.02747 1.02690 D78 -3.11696 -0.00005 0.00000 -0.03054 -0.03054 3.13568 D79 -1.00882 -0.00001 0.00000 -0.02826 -0.02827 -1.03709 D80 -3.12306 -0.00018 0.00000 -0.02530 -0.02530 3.13482 D81 -1.01121 -0.00022 0.00000 -0.02837 -0.02837 -1.03958 D82 1.09693 -0.00018 0.00000 -0.02610 -0.02609 1.07083 D83 -1.06641 -0.00005 0.00000 -0.02893 -0.02893 -1.09533 D84 1.04544 -0.00009 0.00000 -0.03200 -0.03199 1.01345 D85 -3.12960 -0.00005 0.00000 -0.02972 -0.02972 3.12386 D86 -1.03165 -0.00005 0.00000 0.07364 0.07364 -0.95801 D87 1.03971 -0.00012 0.00000 0.07316 0.07316 1.11286 D88 -3.13769 -0.00010 0.00000 0.07515 0.07515 -3.06254 D89 3.10460 0.00044 0.00000 0.07526 0.07527 -3.10332 D90 -1.10723 0.00036 0.00000 0.07478 0.07478 -1.03245 D91 0.99856 0.00039 0.00000 0.07677 0.07678 1.07533 D92 1.05308 0.00013 0.00000 0.07658 0.07658 1.12966 D93 3.12444 0.00006 0.00000 0.07610 0.07609 -3.08265 D94 -1.05296 0.00008 0.00000 0.07809 0.07809 -0.97487 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 1.389881 0.001800 NO RMS Displacement 0.330066 0.001200 NO Predicted change in Energy=-3.549644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123437 -0.323324 0.216694 2 6 0 0.282409 -0.145552 1.710062 3 6 0 1.615785 0.055542 2.215337 4 1 0 1.682201 0.156139 3.302060 5 1 0 2.346756 -0.672855 1.845589 6 1 0 -0.483940 0.478889 2.166226 7 6 0 -1.312357 -0.316480 -0.316038 8 1 0 -1.800483 0.625085 -0.022633 9 6 0 -1.385760 -0.470049 -1.840285 10 1 0 -0.797097 0.326886 -2.319130 11 1 0 -0.908485 -1.417527 -2.132700 12 6 0 -2.818198 -0.437824 -2.389004 13 1 0 -3.295180 0.509363 -2.098970 14 6 0 -2.886128 -0.598386 -3.911271 15 1 0 -2.330705 0.200416 -4.418541 16 1 0 -2.451655 -1.554975 -4.227661 17 1 0 -3.920722 -0.566498 -4.272604 18 1 0 -3.406308 -1.233667 -1.910125 19 1 0 -1.877610 -1.122982 0.166734 20 1 0 0.683538 0.524008 -0.212076 21 1 0 0.649286 -1.232810 -0.101017 22 1 0 1.982640 1.148624 1.677621 23 8 0 2.481012 2.223580 0.894489 24 6 0 2.101089 3.479548 1.347374 25 6 0 2.760937 3.803257 2.714759 26 1 0 2.512368 4.808775 3.084053 27 1 0 2.440245 3.077463 3.472534 28 1 0 3.852664 3.732519 2.625689 29 6 0 2.567893 4.538734 0.317365 30 1 0 2.119602 4.327639 -0.661990 31 1 0 2.296116 5.564286 0.605865 32 1 0 3.658172 4.491656 0.202194 33 6 0 0.560610 3.595267 1.500913 34 1 0 0.074924 3.331376 0.553141 35 1 0 0.196220 2.900621 2.268146 36 1 0 0.235007 4.606922 1.782469 37 35 0 -0.681675 -2.096736 2.612544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512291 0.000000 3 C 2.522938 1.440012 0.000000 4 H 3.489858 2.141236 1.093387 0.000000 5 H 2.778239 2.134934 1.096173 1.802823 0.000000 6 H 2.193885 1.088716 2.142540 2.467073 3.072810 7 C 1.531455 2.584100 3.888479 4.720315 4.264825 8 H 2.158293 2.816834 4.123564 4.837621 4.730168 9 C 2.555459 3.936122 5.072829 6.020648 5.249617 10 H 2.774988 4.197966 5.143638 6.146043 5.313019 11 H 2.789587 4.219356 5.239017 6.222916 5.194026 12 C 3.931411 5.147963 6.411207 7.279738 6.683095 13 H 4.212198 5.266572 6.552615 7.353245 6.984885 14 C 5.115978 6.468699 7.630869 8.571527 7.780106 15 H 5.270912 6.671419 7.720369 8.701324 7.866420 16 H 5.282079 6.687162 7.787815 8.758617 7.790202 17 H 6.047160 7.323646 8.551796 9.449363 8.759273 18 H 4.220330 5.281703 6.625928 7.415616 6.893304 19 H 2.155490 2.828942 4.217760 4.913112 4.567979 20 H 1.102510 2.074568 2.642135 3.671758 2.903921 21 H 1.097552 2.144000 2.821253 3.817986 2.642768 22 H 2.785242 2.136991 1.272222 1.927198 1.865095 23 O 3.536140 3.333437 2.682097 3.272432 3.051549 24 C 4.432988 4.071915 3.565487 3.878314 4.189394 25 C 5.497764 4.769236 3.950463 3.848385 4.578491 26 H 6.345642 5.604099 4.914442 4.731144 5.622231 27 H 5.247232 4.260327 3.375245 3.022884 4.089080 28 H 6.013340 5.350190 4.323445 4.237793 4.720555 29 C 5.442895 5.394959 4.960626 5.375871 5.435534 30 H 5.136946 5.386218 5.175292 5.771172 5.598615 31 H 6.287762 6.154391 5.779231 6.074078 6.359356 32 H 5.973156 5.930695 5.282348 5.684219 5.576086 33 C 4.146770 3.756976 3.762107 4.041002 4.639610 34 H 3.670475 3.670224 3.983495 4.496891 4.781789 35 H 3.821986 3.098073 3.180004 3.287751 4.192027 36 H 5.174111 4.753262 4.775874 4.920670 5.686783 37 Br 3.087603 2.356066 3.173073 3.337481 3.433227 6 7 8 9 10 6 H 0.000000 7 C 2.735054 0.000000 8 H 2.558469 1.100408 0.000000 9 C 4.214961 1.533722 2.162215 0.000000 10 H 4.498843 2.166054 2.523807 1.100419 0.000000 11 H 4.717775 2.162332 3.069251 1.100460 1.757879 12 C 5.199928 2.565048 2.786616 1.534278 2.162062 13 H 5.108414 2.791496 2.560993 2.161492 2.514395 14 C 6.623217 3.934708 4.218650 2.560577 2.784796 15 H 6.844505 4.258491 4.448087 2.826631 2.602974 16 H 6.992160 4.258247 4.781103 2.830682 3.149834 17 H 7.373116 4.745576 4.896686 3.514471 3.790940 18 H 5.299974 2.786931 3.097783 2.161158 3.067669 19 H 2.916552 1.096825 1.759984 2.167109 3.073945 20 H 2.649785 2.168138 2.493284 2.814464 2.582792 21 H 3.058514 2.175761 3.075596 2.783572 3.073223 22 H 2.602171 4.120462 4.180548 5.132435 4.937227 23 O 3.667724 4.723020 4.661277 5.448537 4.966970 24 C 4.044360 5.369207 5.024655 6.157809 5.637554 25 C 4.677770 6.538324 6.196826 7.496977 7.077061 26 H 5.344920 7.242745 6.764277 8.204297 7.761074 27 H 4.124304 6.320928 6.017817 7.446422 7.182578 28 H 5.440896 7.192050 6.973366 8.065209 7.594067 29 C 5.405026 6.247450 5.874944 6.736077 6.001161 30 H 5.439679 5.784968 5.429987 6.057537 5.221041 31 H 6.002058 6.960919 6.447701 7.480179 6.749365 32 H 6.092357 6.934903 6.693119 7.364204 6.599380 33 C 3.353437 4.702242 4.088758 5.610594 5.207535 34 H 3.324313 3.998359 3.342557 4.723656 4.247037 35 H 2.517497 4.393580 3.796387 5.544662 5.352932 36 H 4.207708 5.571171 4.822514 6.444134 6.017230 37 Br 2.621477 3.484776 3.950214 4.792654 5.496241 11 12 13 14 15 11 H 0.000000 12 C 2.161600 0.000000 13 H 3.067630 1.099452 0.000000 14 C 2.783052 1.532217 2.163068 0.000000 15 H 3.140942 2.182663 2.531021 1.097225 0.000000 16 H 2.605596 2.182439 3.082913 1.097239 1.769876 17 H 3.791703 2.186336 2.504688 1.096340 1.771329 18 H 2.514451 1.099348 1.756749 2.163043 3.083126 19 H 2.512638 2.808192 3.131687 4.233489 4.793894 20 H 3.161153 4.233945 4.403496 5.261779 5.185047 21 H 2.566809 4.229697 4.752452 5.236381 5.438336 22 H 5.427917 6.488628 6.521248 7.615291 7.527764 23 O 5.823248 6.778349 6.727832 7.737248 7.448093 24 C 6.719360 7.314760 7.058258 8.315962 7.977423 25 C 8.013682 8.669597 8.408227 9.755412 9.475719 26 H 8.813829 9.268014 8.892484 10.359329 10.048942 27 H 7.927015 8.623577 8.398326 9.818487 9.659628 28 H 8.475481 9.329486 9.154387 10.339241 10.016535 29 C 7.318816 7.816683 7.513330 8.603354 8.077504 30 H 6.658771 7.076304 6.779676 7.738273 7.137988 31 H 8.155668 8.435092 8.008182 9.232481 8.684655 32 H 7.824611 8.541513 8.336853 9.255106 8.696699 33 C 6.363135 6.543212 6.111389 7.665407 7.411117 34 H 5.543728 5.588671 5.133717 6.643932 6.348826 35 H 6.263722 6.474640 6.081092 7.741389 7.641219 36 H 7.275308 7.223068 6.657160 8.321982 8.028243 37 Br 4.798969 5.686141 5.985025 7.047327 7.578414 16 17 18 19 20 16 H 0.000000 17 H 1.771232 0.000000 18 H 2.526969 2.508195 0.000000 19 H 4.452735 4.918505 2.581184 0.000000 20 H 5.502411 6.235086 4.764413 3.068477 0.000000 21 H 5.171926 6.223430 4.440802 2.543414 1.760658 22 H 7.864145 8.555495 6.898405 4.726997 2.376713 23 O 8.052645 8.687092 7.380986 5.543165 2.709971 24 C 8.783788 9.176974 7.947146 6.197358 3.629953 25 C 10.201910 10.609550 9.208424 7.230241 4.861628 26 H 10.890362 11.153412 9.822609 7.935262 5.706865 27 H 10.231479 10.664310 9.041075 6.871384 4.814821 28 H 10.708428 11.246933 9.895923 7.903062 5.328303 29 C 9.109688 9.446339 8.600779 7.200015 4.466445 30 H 8.259270 8.571734 7.938618 6.809827 4.090515 31 H 9.827929 10.001752 9.222799 7.895086 5.354796 32 H 9.670334 10.151274 9.335315 7.884814 4.976173 33 C 8.271354 8.410477 7.119707 5.476023 3.518818 34 H 7.288080 7.378782 6.247102 4.878832 2.972758 35 H 8.310179 8.470627 6.894091 4.990599 3.469477 36 H 9.017138 8.983221 7.810692 6.317083 4.566134 37 Br 7.086236 7.761334 5.350051 2.891443 4.087858 21 22 23 24 25 21 H 0.000000 22 H 3.257700 0.000000 23 O 4.036444 1.420282 0.000000 24 C 5.139250 2.357181 1.388129 0.000000 25 C 6.144073 2.954400 2.426339 1.552394 0.000000 26 H 7.079300 3.956686 3.387980 2.225319 1.099651 27 H 5.878456 2.674235 2.716080 2.189293 1.097198 28 H 6.507768 3.327512 2.674954 2.183139 1.097636 29 C 6.096459 3.699414 2.387584 1.549419 2.515092 30 H 5.778850 3.949516 2.642027 2.181088 3.476884 31 H 7.029385 4.554668 3.358245 2.221262 2.786524 32 H 6.474167 4.019970 2.647480 2.181812 2.755341 33 C 5.087669 2.835394 2.436641 1.552431 2.521531 34 H 4.646462 3.109380 2.670766 2.181308 3.479932 35 H 4.785755 2.570897 2.750562 2.193514 2.755357 36 H 6.149928 3.876214 3.393135 2.223183 2.809870 37 Br 3.143443 4.301745 5.623115 6.359196 6.831686 26 27 28 29 30 26 H 0.000000 27 H 1.775826 0.000000 28 H 1.778994 1.772336 0.000000 29 C 2.780390 3.479468 2.762060 0.000000 30 H 3.797183 4.331286 3.763841 1.097571 0.000000 31 H 2.599804 3.797743 3.139729 1.099478 1.779863 32 H 3.117458 3.765423 2.547046 1.097355 1.772262 33 C 2.790751 2.772803 3.481605 2.513981 2.764954 34 H 3.811739 3.765908 4.327550 2.779963 2.578719 35 H 3.109871 2.552934 3.766892 3.480487 3.784372 36 H 2.630825 3.171536 3.816155 2.755637 3.099206 37 Br 7.623011 6.103957 7.385162 7.736730 7.735781 31 32 33 34 35 31 H 0.000000 32 H 1.780079 0.000000 33 C 2.773108 3.476359 0.000000 34 H 3.149978 3.782734 1.097179 0.000000 35 H 3.777281 4.334127 1.097251 1.772428 0.000000 36 H 2.559124 3.772083 1.099425 1.778732 1.774499 37 Br 8.460807 8.249301 5.931095 5.854740 5.085556 36 37 36 H 0.000000 37 Br 6.816770 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.705973 0.117181 -0.646001 2 6 0 0.019268 -1.074672 -0.062445 3 6 0 1.147487 -1.587980 -0.795432 4 1 0 1.624512 -2.463106 -0.345879 5 1 0 0.947709 -1.756350 -1.860014 6 1 0 0.151844 -1.027892 1.017156 7 6 0 -1.756834 0.775681 0.252567 8 1 0 -1.281403 1.083889 1.195896 9 6 0 -2.422791 1.993878 -0.399198 10 1 0 -1.652115 2.725604 -0.684782 11 1 0 -2.908761 1.683330 -1.336431 12 6 0 -3.458758 2.678503 0.501951 13 1 0 -2.973615 2.990869 1.437824 14 6 0 -4.125722 3.890636 -0.156520 15 1 0 -3.383544 4.652076 -0.427228 16 1 0 -4.652414 3.601743 -1.074708 17 1 0 -4.856055 4.360021 0.512997 18 1 0 -4.228301 1.947234 0.787630 19 1 0 -2.518753 0.032355 0.517086 20 1 0 0.100184 0.836731 -0.864831 21 1 0 -1.143499 -0.159330 -1.613850 22 1 0 1.975312 -0.621930 -0.794322 23 8 0 2.788216 0.523188 -1.006674 24 6 0 3.608707 0.843629 0.066179 25 6 0 4.702384 -0.238057 0.275350 26 1 0 5.395478 0.004869 1.093787 27 1 0 4.239950 -1.206852 0.502141 28 1 0 5.288771 -0.355366 -0.645081 29 6 0 4.308254 2.193566 -0.232153 30 1 0 3.554669 2.975540 -0.391184 31 1 0 4.974453 2.518373 0.579961 32 1 0 4.901975 2.110720 -1.151294 33 6 0 2.802032 0.993849 1.384038 34 1 0 1.998324 1.727236 1.242621 35 1 0 2.338410 0.039396 1.663384 36 1 0 3.423052 1.325033 2.228660 37 35 0 -1.666578 -2.706485 0.152396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4162973 0.2618644 0.1706425 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1110.4323121726 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 0.016185 0.007600 0.011464 Ang= 2.43 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21611568. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 998. Iteration 1 A*A^-1 deviation from orthogonality is 4.49D-15 for 1808 1000. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 4.65D-15 for 1992 1961. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -3080.64456857 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0068 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 0.000111622 0.000038118 -0.000081672 2 6 0.000035760 -0.000202933 0.000012552 3 6 -0.000125852 0.000059728 -0.000013930 4 1 -0.000145049 0.000132428 0.000024066 5 1 0.000053321 -0.000038740 0.000138723 6 1 0.000042876 -0.000140238 -0.000003967 7 6 0.000003150 -0.000047155 0.000048315 8 1 0.000026990 0.000007455 0.000024234 9 6 -0.000064850 0.000036539 -0.000023910 10 1 -0.000016985 0.000053023 0.000015534 11 1 0.000015511 0.000004056 -0.000032759 12 6 0.000104029 -0.000035394 0.000047441 13 1 0.000025028 0.000018546 -0.000028763 14 6 -0.000007561 -0.000031937 -0.000006904 15 1 -0.000015634 0.000013812 -0.000002818 16 1 0.000002897 0.000018399 -0.000021720 17 1 -0.000000991 -0.000009190 -0.000000442 18 1 -0.000009467 0.000002912 0.000038222 19 1 0.000102491 -0.000145583 0.000053904 20 1 -0.000156877 -0.000154561 -0.000242516 21 1 0.000055865 0.000005609 -0.000050150 22 1 -0.000059915 0.000467546 -0.000352789 23 8 0.000371458 0.000073180 0.000349913 24 6 0.000045359 -0.000446330 0.000299760 25 6 0.000036991 0.000214177 -0.000189140 26 1 0.000083758 0.000037759 0.000083139 27 1 -0.000088258 -0.000115328 0.000034339 28 1 -0.000138600 -0.000168825 0.000051829 29 6 -0.000073473 -0.000393035 -0.000301001 30 1 0.000095446 0.000032485 -0.000012918 31 1 0.000067145 0.000003500 0.000108760 32 1 -0.000025501 0.000025423 -0.000154032 33 6 0.000027780 0.000177035 0.000126773 34 1 -0.000370228 0.000498761 -0.000011415 35 1 0.000001740 0.000096552 -0.000113822 36 1 -0.000008106 -0.000016030 0.000245534 37 35 -0.000001870 -0.000071763 -0.000058373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498761 RMS 0.000142497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001891095 RMS 0.000329007 Search for a saddle point. Step number 30 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 19 20 21 25 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03721 0.00110 0.00148 0.00191 0.00327 Eigenvalues --- 0.00360 0.00386 0.00433 0.00526 0.00572 Eigenvalues --- 0.00800 0.01131 0.01447 0.01721 0.02410 Eigenvalues --- 0.02903 0.03339 0.03418 0.03775 0.03986 Eigenvalues --- 0.04189 0.04258 0.04343 0.04370 0.04399 Eigenvalues --- 0.04519 0.04548 0.04590 0.04675 0.04699 Eigenvalues --- 0.04736 0.04759 0.04892 0.04906 0.04940 Eigenvalues --- 0.05249 0.05553 0.05858 0.06048 0.06438 Eigenvalues --- 0.06809 0.07102 0.07238 0.07605 0.08117 Eigenvalues --- 0.08554 0.09667 0.09751 0.10379 0.11019 Eigenvalues --- 0.11501 0.11684 0.11938 0.11969 0.12160 Eigenvalues --- 0.12436 0.12816 0.13145 0.13327 0.13803 Eigenvalues --- 0.13959 0.14298 0.14325 0.14762 0.15154 Eigenvalues --- 0.17044 0.17567 0.17985 0.19336 0.19695 Eigenvalues --- 0.22420 0.24192 0.24404 0.24985 0.25895 Eigenvalues --- 0.27528 0.31661 0.32657 0.32741 0.32827 Eigenvalues --- 0.32993 0.33039 0.33108 0.33272 0.33334 Eigenvalues --- 0.33387 0.33752 0.33905 0.33999 0.34036 Eigenvalues --- 0.34155 0.34227 0.34252 0.34357 0.34682 Eigenvalues --- 0.34807 0.34818 0.35192 0.35239 0.35411 Eigenvalues --- 0.35499 0.36415 0.39023 0.39573 0.40372 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 D20 1 0.70957 -0.44935 -0.39571 0.11746 -0.11424 A70 A44 D22 A18 D26 1 -0.10966 0.09532 0.08422 0.07872 -0.07735 RFO step: Lambda0=7.685092067D-06 Lambda=-8.20093465D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16069458 RMS(Int)= 0.00913964 Iteration 2 RMS(Cart)= 0.04380663 RMS(Int)= 0.00049914 Iteration 3 RMS(Cart)= 0.00109816 RMS(Int)= 0.00008338 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00008338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85782 0.00035 0.00000 0.00066 0.00056 2.85837 R2 2.89403 -0.00008 0.00000 0.00036 0.00034 2.89437 R3 2.08344 -0.00011 0.00000 0.00001 0.00001 2.08345 R4 2.07407 0.00003 0.00000 0.00043 0.00043 2.07450 R5 2.72123 -0.00002 0.00000 0.00257 0.00257 2.72380 R6 2.05738 -0.00011 0.00000 0.00063 0.00063 2.05801 R7 4.45232 0.00009 0.00000 -0.01541 -0.01535 4.43697 R8 2.06620 0.00003 0.00000 0.00037 0.00037 2.06657 R9 2.07147 0.00001 0.00000 0.00004 0.00004 2.07151 R10 2.40415 0.00041 0.00000 -0.00677 -0.00677 2.39739 R11 2.07947 0.00000 0.00000 -0.00001 -0.00001 2.07946 R12 2.89831 -0.00003 0.00000 -0.00004 -0.00004 2.89827 R13 2.07270 0.00004 0.00000 -0.00012 -0.00016 2.07254 R14 2.07949 0.00002 0.00000 -0.00000 -0.00000 2.07949 R15 2.07957 0.00001 0.00000 0.00010 0.00010 2.07967 R16 2.89936 -0.00010 0.00000 -0.00033 -0.00033 2.89904 R17 2.07766 -0.00000 0.00000 0.00004 0.00004 2.07770 R18 2.89547 0.00002 0.00000 0.00004 0.00004 2.89551 R19 2.07747 0.00002 0.00000 0.00008 0.00008 2.07754 R20 2.07345 -0.00000 0.00000 -0.00001 -0.00001 2.07345 R21 2.07348 -0.00001 0.00000 -0.00001 -0.00001 2.07347 R22 2.07178 0.00000 0.00000 0.00002 0.00002 2.07180 R23 5.46404 -0.00015 0.00000 -0.04170 -0.04166 5.42237 R24 2.68394 -0.00018 0.00000 0.00475 0.00475 2.68869 R25 2.62318 0.00006 0.00000 -0.00262 -0.00262 2.62056 R26 2.93360 -0.00008 0.00000 -0.00012 -0.00012 2.93348 R27 2.92798 0.00005 0.00000 0.00054 0.00054 2.92852 R28 2.93367 0.00041 0.00000 0.00064 0.00064 2.93431 R29 2.07804 0.00004 0.00000 0.00012 0.00012 2.07815 R30 2.07340 0.00012 0.00000 0.00055 0.00055 2.07396 R31 2.07423 -0.00013 0.00000 -0.00054 -0.00054 2.07369 R32 2.07411 -0.00003 0.00000 -0.00025 -0.00025 2.07385 R33 2.07771 0.00001 0.00000 0.00027 0.00027 2.07798 R34 2.07370 -0.00000 0.00000 0.00029 0.00029 2.07399 R35 2.07337 0.00006 0.00000 0.00082 0.00082 2.07419 R36 2.07350 -0.00015 0.00000 -0.00018 -0.00018 2.07332 R37 2.07761 0.00005 0.00000 0.00028 0.00028 2.07789 A1 2.02811 -0.00012 0.00000 0.00310 0.00275 2.03086 A2 1.81346 0.00025 0.00000 -0.00186 -0.00166 1.81180 A3 1.91017 0.00004 0.00000 0.00123 0.00125 1.91141 A4 1.91513 -0.00006 0.00000 -0.00252 -0.00244 1.91269 A5 1.93071 -0.00003 0.00000 0.00048 0.00059 1.93130 A6 1.85551 -0.00006 0.00000 -0.00095 -0.00100 1.85451 A7 2.04907 0.00018 0.00000 0.00080 0.00099 2.05005 A8 1.99016 -0.00002 0.00000 -0.00458 -0.00466 1.98550 A9 1.81099 -0.00001 0.00000 0.00606 0.00576 1.81675 A10 2.00939 0.00006 0.00000 -0.00107 -0.00114 2.00825 A11 1.93921 -0.00035 0.00000 -0.00605 -0.00592 1.93329 A12 1.59727 0.00006 0.00000 0.00689 0.00696 1.60423 A13 2.00186 -0.00013 0.00000 -0.00476 -0.00477 1.99709 A14 1.98921 -0.00078 0.00000 -0.00148 -0.00150 1.98770 A15 1.81181 0.00189 0.00000 0.00748 0.00749 1.81929 A16 1.93465 0.00031 0.00000 -0.00179 -0.00180 1.93285 A17 1.90024 -0.00079 0.00000 -0.00076 -0.00075 1.89949 A18 1.80912 -0.00047 0.00000 0.00288 0.00287 1.81199 A19 1.90387 -0.00001 0.00000 -0.00011 -0.00003 1.90384 A20 1.97157 0.00008 0.00000 0.00010 0.00015 1.97173 A21 1.90367 -0.00001 0.00000 0.00036 0.00007 1.90375 A22 1.90650 -0.00002 0.00000 0.00005 -0.00000 1.90649 A23 1.85793 0.00004 0.00000 -0.00015 -0.00018 1.85775 A24 1.91680 -0.00009 0.00000 -0.00027 -0.00004 1.91677 A25 1.91170 0.00005 0.00000 0.00048 0.00048 1.91218 A26 1.90660 0.00004 0.00000 0.00044 0.00044 1.90704 A27 1.98014 -0.00014 0.00000 -0.00135 -0.00135 1.97879 A28 1.85032 -0.00001 0.00000 0.00018 0.00018 1.85050 A29 1.90562 0.00006 0.00000 0.00059 0.00059 1.90621 A30 1.90495 0.00001 0.00000 -0.00024 -0.00024 1.90471 A31 1.90582 -0.00003 0.00000 0.00002 0.00002 1.90584 A32 1.97633 0.00009 0.00000 0.00075 0.00075 1.97707 A33 1.90547 -0.00005 0.00000 -0.00052 -0.00052 1.90495 A34 1.91042 -0.00003 0.00000 -0.00027 -0.00027 1.91014 A35 1.85112 0.00002 0.00000 -0.00008 -0.00008 1.85104 A36 1.91049 -0.00002 0.00000 0.00006 0.00006 1.91054 A37 1.93969 0.00000 0.00000 0.00013 0.00013 1.93982 A38 1.93937 0.00002 0.00000 0.00024 0.00024 1.93960 A39 1.94575 -0.00001 0.00000 -0.00019 -0.00019 1.94556 A40 1.87648 -0.00001 0.00000 -0.00002 -0.00002 1.87646 A41 1.87984 0.00000 0.00000 -0.00010 -0.00010 1.87974 A42 1.87967 -0.00001 0.00000 -0.00007 -0.00007 1.87960 A43 1.98973 0.00011 0.00000 -0.00193 -0.00262 1.98711 A44 1.99201 0.00158 0.00000 -0.00317 -0.00317 1.98884 A45 1.93875 -0.00046 0.00000 -0.00198 -0.00198 1.93678 A46 1.89566 -0.00052 0.00000 -0.00143 -0.00143 1.89423 A47 1.95120 0.00110 0.00000 0.00173 0.00173 1.95293 A48 1.89119 0.00059 0.00000 0.00219 0.00219 1.89338 A49 1.89560 -0.00048 0.00000 -0.00095 -0.00095 1.89465 A50 1.88993 -0.00025 0.00000 0.00053 0.00053 1.89046 A51 1.97186 0.00020 0.00000 0.00297 0.00297 1.97483 A52 1.92428 -0.00016 0.00000 -0.00128 -0.00128 1.92300 A53 1.91543 -0.00003 0.00000 -0.00256 -0.00256 1.91286 A54 1.88269 0.00000 0.00000 -0.00000 -0.00000 1.88269 A55 1.88705 -0.00002 0.00000 0.00177 0.00177 1.88882 A56 1.87981 0.00000 0.00000 -0.00097 -0.00097 1.87884 A57 1.91627 0.00010 0.00000 -0.00035 -0.00035 1.91592 A58 1.97005 -0.00010 0.00000 0.00064 0.00064 1.97070 A59 1.91748 0.00016 0.00000 0.00099 0.00099 1.91847 A60 1.88870 0.00003 0.00000 0.00053 0.00053 1.88922 A61 1.87959 -0.00016 0.00000 -0.00133 -0.00133 1.87825 A62 1.88930 -0.00004 0.00000 -0.00059 -0.00059 1.88871 A63 1.91335 0.00062 0.00000 0.00414 0.00414 1.91749 A64 1.92997 0.00001 0.00000 -0.00334 -0.00333 1.92664 A65 1.96904 -0.00018 0.00000 0.00030 0.00030 1.96933 A66 1.88046 -0.00011 0.00000 0.00008 0.00008 1.88054 A67 1.88750 -0.00029 0.00000 -0.00124 -0.00124 1.88626 A68 1.88086 -0.00007 0.00000 0.00002 0.00002 1.88088 A69 1.12224 -0.00001 0.00000 0.01366 0.01338 1.13562 A70 3.09045 0.00157 0.00000 -0.00466 -0.00466 3.08579 A71 3.31880 0.00109 0.00000 -0.00686 -0.00686 3.31193 D1 -2.98110 -0.00035 0.00000 -0.03894 -0.03898 -3.02008 D2 -0.55491 -0.00006 0.00000 -0.04570 -0.04568 -0.60059 D3 1.15536 0.00000 0.00000 -0.03635 -0.03644 1.11892 D4 -0.87581 -0.00032 0.00000 -0.04165 -0.04165 -0.91746 D5 1.55038 -0.00003 0.00000 -0.04842 -0.04836 1.50202 D6 -3.02254 0.00004 0.00000 -0.03906 -0.03911 -3.06165 D7 1.10024 -0.00024 0.00000 -0.04313 -0.04308 1.05716 D8 -2.75676 0.00005 0.00000 -0.04989 -0.04978 -2.80654 D9 -1.04649 0.00011 0.00000 -0.04054 -0.04054 -1.08703 D10 0.99513 0.00007 0.00000 -0.01878 -0.01868 0.97644 D11 3.11885 0.00010 0.00000 -0.01873 -0.01861 3.10024 D12 -1.02759 0.00003 0.00000 -0.01874 -0.01849 -1.04608 D13 -1.05478 -0.00013 0.00000 -0.01655 -0.01653 -1.07131 D14 1.06894 -0.00010 0.00000 -0.01649 -0.01646 1.05249 D15 -3.07749 -0.00016 0.00000 -0.01651 -0.01635 -3.09384 D16 -3.09657 -0.00001 0.00000 -0.01415 -0.01419 -3.11076 D17 -0.97285 0.00002 0.00000 -0.01409 -0.01411 -0.98696 D18 1.16390 -0.00004 0.00000 -0.01411 -0.01400 1.14990 D19 -3.11837 0.00038 0.00000 -0.01992 -0.01985 -3.13822 D20 -0.86189 -0.00003 0.00000 -0.02846 -0.02838 -0.89027 D21 1.09367 0.00017 0.00000 -0.02138 -0.02131 1.07237 D22 0.74633 0.00012 0.00000 -0.01169 -0.01167 0.73466 D23 3.00281 -0.00029 0.00000 -0.02023 -0.02020 2.98261 D24 -1.32481 -0.00009 0.00000 -0.01315 -0.01312 -1.33794 D25 -1.03851 0.00021 0.00000 -0.01609 -0.01619 -1.05470 D26 1.21797 -0.00020 0.00000 -0.02463 -0.02472 1.19325 D27 -3.10966 -0.00000 0.00000 -0.01755 -0.01765 -3.12730 D28 -0.57173 -0.00003 0.00000 0.03088 0.03104 -0.54069 D29 -2.78912 -0.00003 0.00000 0.02947 0.02954 -2.75959 D30 1.43897 -0.00004 0.00000 0.02895 0.02906 1.46802 D31 1.41999 0.00142 0.00000 0.24825 0.24824 1.66823 D32 -0.76264 0.00030 0.00000 0.25185 0.25185 -0.51080 D33 -2.81170 0.00105 0.00000 0.25041 0.25042 -2.56127 D34 -0.98831 -0.00005 0.00000 -0.01631 -0.01640 -1.00471 D35 1.03128 -0.00002 0.00000 -0.01559 -0.01568 1.01561 D36 -3.12241 -0.00007 0.00000 -0.01649 -0.01658 -3.13899 D37 1.13393 -0.00002 0.00000 -0.01635 -0.01634 1.11759 D38 -3.12966 0.00002 0.00000 -0.01562 -0.01561 3.13791 D39 -1.00017 -0.00003 0.00000 -0.01653 -0.01652 -1.01668 D40 -3.11770 -0.00003 0.00000 -0.01665 -0.01658 -3.13428 D41 -1.09811 0.00001 0.00000 -0.01593 -0.01585 -1.11396 D42 1.03139 -0.00004 0.00000 -0.01683 -0.01675 1.01463 D43 0.33120 0.00004 0.00000 0.04817 0.04825 0.37945 D44 -1.72075 0.00003 0.00000 0.04819 0.04835 -1.67240 D45 2.50055 0.00008 0.00000 0.04836 0.04847 2.54902 D46 1.01308 0.00003 0.00000 -0.00102 -0.00102 1.01206 D47 -3.13676 0.00004 0.00000 -0.00085 -0.00085 -3.13760 D48 -1.00357 0.00004 0.00000 -0.00065 -0.00065 -1.00422 D49 -1.12439 0.00002 0.00000 -0.00114 -0.00114 -1.12553 D50 1.00896 0.00003 0.00000 -0.00096 -0.00096 1.00799 D51 -3.14104 0.00004 0.00000 -0.00077 -0.00077 3.14138 D52 -3.13969 -0.00001 0.00000 -0.00155 -0.00154 -3.14123 D53 -1.00634 0.00000 0.00000 -0.00137 -0.00137 -1.00771 D54 1.12684 0.00001 0.00000 -0.00117 -0.00117 1.12567 D55 -1.03952 -0.00002 0.00000 -0.00538 -0.00538 -1.04489 D56 1.04933 -0.00001 0.00000 -0.00516 -0.00516 1.04418 D57 -3.13690 -0.00001 0.00000 -0.00521 -0.00521 3.14107 D58 1.09126 -0.00001 0.00000 -0.00504 -0.00504 1.08623 D59 -3.10307 0.00000 0.00000 -0.00482 -0.00482 -3.10789 D60 -1.00612 -0.00000 0.00000 -0.00487 -0.00487 -1.01099 D61 3.11329 -0.00001 0.00000 -0.00525 -0.00525 3.10803 D62 -1.08105 -0.00000 0.00000 -0.00503 -0.00503 -1.08608 D63 1.01590 -0.00001 0.00000 -0.00509 -0.00509 1.01081 D64 0.16469 0.00005 0.00000 -0.05366 -0.05359 0.11110 D65 1.17820 -0.00013 0.00000 -0.04047 -0.04047 1.13773 D66 -3.02669 0.00000 0.00000 -0.03985 -0.03985 -3.06654 D67 -0.94239 0.00004 0.00000 -0.03906 -0.03906 -0.98145 D68 3.10182 -0.00046 0.00000 -0.02712 -0.02712 3.07471 D69 -1.07335 -0.00044 0.00000 -0.02601 -0.02601 -1.09936 D70 0.99453 -0.00055 0.00000 -0.02955 -0.02955 0.96498 D71 1.02085 0.00007 0.00000 -0.02557 -0.02557 0.99528 D72 3.12885 0.00009 0.00000 -0.02446 -0.02446 3.10439 D73 -1.08645 -0.00002 0.00000 -0.02800 -0.02800 -1.11445 D74 -1.02856 0.00030 0.00000 -0.02689 -0.02688 -1.05544 D75 1.07945 0.00033 0.00000 -0.02578 -0.02578 1.05367 D76 -3.13586 0.00021 0.00000 -0.02932 -0.02932 3.11801 D77 1.02690 0.00047 0.00000 -0.00770 -0.00770 1.01920 D78 3.13568 0.00051 0.00000 -0.00684 -0.00684 3.12884 D79 -1.03709 0.00050 0.00000 -0.00646 -0.00646 -1.04355 D80 3.13482 -0.00003 0.00000 -0.00963 -0.00963 3.12519 D81 -1.03958 0.00001 0.00000 -0.00877 -0.00877 -1.04835 D82 1.07083 -0.00000 0.00000 -0.00839 -0.00839 1.06244 D83 -1.09533 -0.00041 0.00000 -0.00927 -0.00927 -1.10460 D84 1.01345 -0.00037 0.00000 -0.00841 -0.00841 1.00504 D85 3.12386 -0.00038 0.00000 -0.00803 -0.00803 3.11583 D86 -0.95801 -0.00027 0.00000 -0.04117 -0.04117 -0.99917 D87 1.11286 -0.00001 0.00000 -0.04054 -0.04054 1.07232 D88 -3.06254 -0.00022 0.00000 -0.04269 -0.04269 -3.10523 D89 -3.10332 -0.00009 0.00000 -0.03916 -0.03915 3.14072 D90 -1.03245 0.00017 0.00000 -0.03853 -0.03853 -1.07098 D91 1.07533 -0.00004 0.00000 -0.04067 -0.04067 1.03466 D92 1.12966 -0.00040 0.00000 -0.04154 -0.04153 1.08813 D93 -3.08265 -0.00014 0.00000 -0.04091 -0.04091 -3.12356 D94 -0.97487 -0.00035 0.00000 -0.04305 -0.04305 -1.01792 Item Value Threshold Converged? Maximum Force 0.001891 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.809794 0.001800 NO RMS Displacement 0.200639 0.001200 NO Predicted change in Energy=-5.107343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036805 -0.294026 0.170094 2 6 0 0.163366 -0.095607 1.664258 3 6 0 1.480155 0.160474 2.191556 4 1 0 1.514923 0.292780 3.276548 5 1 0 2.237559 -0.561085 1.863930 6 1 0 -0.632143 0.510482 2.095364 7 6 0 -1.387302 -0.399677 -0.383682 8 1 0 -1.955630 0.494948 -0.087824 9 6 0 -1.426908 -0.541429 -1.910304 10 1 0 -0.914386 0.315255 -2.373265 11 1 0 -0.855476 -1.433915 -2.207053 12 6 0 -2.849441 -0.644366 -2.475351 13 1 0 -3.421213 0.247014 -2.179790 14 6 0 -2.886183 -0.791481 -4.000066 15 1 0 -2.412662 0.067356 -4.492072 16 1 0 -2.351467 -1.693384 -4.323438 17 1 0 -3.915154 -0.862924 -4.371683 18 1 0 -3.360271 -1.500660 -2.012243 19 1 0 -1.890604 -1.255378 0.082469 20 1 0 0.534338 0.592699 -0.256196 21 1 0 0.636950 -1.160442 -0.136941 22 1 0 1.833646 1.244469 1.635275 23 8 0 2.316694 2.317213 0.835130 24 6 0 2.145899 3.568348 1.408318 25 6 0 2.997351 3.709176 2.698642 26 1 0 2.940892 4.711941 3.146572 27 1 0 2.664848 2.984316 3.452634 28 1 0 4.049002 3.493760 2.471030 29 6 0 2.610989 4.642866 0.393091 30 1 0 2.033010 4.551335 -0.535310 31 1 0 2.494075 5.668616 0.771690 32 1 0 3.668285 4.488003 0.142755 33 6 0 0.659876 3.844178 1.764343 34 1 0 0.037423 3.750969 0.865109 35 1 0 0.300140 3.111508 2.497508 36 1 0 0.501297 4.846988 2.186579 37 35 0 -0.732077 -2.063392 2.580142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512585 0.000000 3 C 2.525102 1.441372 0.000000 4 H 3.489876 2.139400 1.093582 0.000000 5 H 2.789932 2.135138 1.096196 1.801882 0.000000 6 H 2.191208 1.089051 2.143260 2.460180 3.071971 7 C 1.531636 2.586713 3.894602 4.722255 4.268187 8 H 2.158425 2.812238 4.136673 4.837831 4.744194 9 C 2.555723 3.937667 5.076312 6.021106 5.260565 10 H 2.782923 4.199041 5.157071 6.149995 5.353181 11 H 2.783225 4.220919 5.229246 6.218533 5.186675 12 C 3.930844 5.149224 6.416634 7.280815 6.686843 13 H 4.215753 5.267191 6.568072 7.357933 7.001885 14 C 5.116792 6.470592 7.635923 8.572893 7.790524 15 H 5.278852 6.675543 7.735217 8.707940 7.900523 16 H 5.277677 6.688032 7.782240 8.755205 7.786192 17 H 6.047260 7.325003 8.557617 9.450758 8.765263 18 H 4.214105 5.282693 6.622765 7.413181 6.873370 19 H 2.155639 2.840055 4.220770 4.918999 4.549436 20 H 1.102517 2.073530 2.659488 3.678557 2.954168 21 H 1.097780 2.145338 2.806727 3.812428 2.631475 22 H 2.782509 2.141607 1.268642 1.923818 1.864257 23 O 3.529694 3.338559 2.681645 3.271344 3.057661 24 C 4.571587 4.173788 3.559534 3.823318 4.155502 25 C 5.584265 4.855697 3.892597 3.768730 4.416917 26 H 6.507906 5.746688 4.874594 4.645349 5.472171 27 H 5.331904 4.352198 3.311782 2.932183 3.908506 28 H 5.978240 5.350944 4.217568 4.161332 4.482372 29 C 5.572167 5.482686 4.960353 5.332816 5.420694 30 H 5.287717 5.470625 5.198183 5.738812 5.651108 31 H 6.477128 6.281333 5.777861 6.011045 6.329925 32 H 6.004681 5.967320 5.264315 5.661936 5.522925 33 C 4.478234 3.972209 3.798032 3.953517 4.680314 34 H 4.104270 3.930731 4.090550 4.467339 4.942879 35 H 4.133263 3.316414 3.192906 3.166675 4.200352 36 H 5.541840 4.981592 4.787651 4.791271 5.689109 37 Br 3.087097 2.347943 3.160782 3.329495 3.404206 6 7 8 9 10 6 H 0.000000 7 C 2.746693 0.000000 8 H 2.553070 1.100401 0.000000 9 C 4.217055 1.533701 2.162189 0.000000 10 H 4.481788 2.166383 2.517880 1.100417 0.000000 11 H 4.726664 2.162677 3.069525 1.100512 1.758036 12 C 5.209753 2.563748 2.792351 1.534104 2.162344 13 H 5.111289 2.789446 2.566268 2.161370 2.515208 14 C 6.627977 3.934259 4.222141 2.561077 2.785558 15 H 6.838196 4.260088 4.448496 2.829815 2.606843 16 H 7.001009 4.257343 4.783922 2.829315 3.146904 17 H 7.381538 4.744342 4.902550 3.514699 3.792939 18 H 5.325393 2.785136 3.107870 2.160650 3.067611 19 H 2.958671 1.096739 1.759792 2.166999 3.074170 20 H 2.626266 2.166509 2.497568 2.805140 2.580264 21 H 3.063621 2.176520 3.076393 2.790610 3.096041 22 H 2.613530 4.141727 4.229593 5.137292 4.948081 23 O 3.680776 4.752534 4.735530 5.451954 4.974084 24 C 4.188090 5.607138 5.339173 6.377184 5.852208 25 C 4.875327 6.753412 6.528987 7.673597 7.248767 26 H 5.614613 7.571300 7.226359 8.499857 8.041307 27 H 4.339607 6.525998 6.330925 7.611468 7.340021 28 H 5.563649 7.270600 7.183050 8.091009 7.629240 29 C 5.521978 6.482047 6.187933 6.963272 6.229704 30 H 5.509263 6.019471 5.706467 6.308556 5.478102 31 H 6.175087 7.295487 6.877897 7.818686 7.082854 32 H 6.174710 7.051631 6.901164 7.447901 6.689025 33 C 3.590601 5.178345 4.635595 6.090259 5.661396 34 H 3.530242 4.562585 3.934720 5.317130 4.816341 35 H 2.792169 4.845321 4.314954 5.979587 5.746176 36 H 4.483112 6.140076 5.490869 7.038285 6.582776 37 Br 2.621034 3.461433 3.893613 4.792000 5.497948 11 12 13 14 15 11 H 0.000000 12 C 2.161312 0.000000 13 H 3.067454 1.099472 0.000000 14 C 2.784132 1.532237 2.162900 0.000000 15 H 3.146419 2.182771 2.529051 1.097220 0.000000 16 H 2.604688 2.182623 3.082974 1.097233 1.769855 17 H 3.791211 2.186226 2.506059 1.096350 1.771269 18 H 2.513245 1.099389 1.756745 2.163131 3.083211 19 H 2.518984 2.799134 3.117333 4.227704 4.790470 20 H 3.137610 4.231424 4.412041 5.256662 5.186853 21 H 2.566610 4.229589 4.756349 5.241406 5.456628 22 H 5.400796 6.511240 6.569869 7.627513 7.547258 23 O 5.778279 6.813163 6.804341 7.753260 7.470459 24 C 6.863075 7.601531 7.409354 8.577913 8.237235 25 C 8.084646 8.939156 8.774032 9.987221 9.707598 26 H 8.991399 9.686279 9.422425 10.738571 10.420249 27 H 7.996594 8.872188 8.732535 10.030620 9.869556 28 H 8.379758 9.443479 9.379531 10.408418 10.098423 29 C 7.463538 8.123982 7.894979 8.891055 8.368822 30 H 6.852831 7.389005 7.140031 8.046657 7.451580 31 H 8.398711 8.885391 8.549598 9.666938 9.119067 32 H 7.813778 8.699221 8.581444 9.380670 8.831855 33 C 6.776913 7.101926 6.719455 8.203188 7.927649 34 H 6.092494 6.229899 5.788893 7.269888 6.947757 35 H 6.642983 6.982534 6.628040 8.222193 8.091996 36 H 7.784252 7.944558 7.457280 9.030057 8.714380 37 Br 4.829979 5.661702 5.935182 7.039678 7.575002 16 17 18 19 20 16 H 0.000000 17 H 1.771189 0.000000 18 H 2.529121 2.506304 0.000000 19 H 4.451546 4.908390 2.570584 0.000000 20 H 5.486028 6.233302 4.757503 3.067642 0.000000 21 H 5.171210 6.224404 4.428349 2.538835 1.760186 22 H 7.851905 8.577490 6.914976 4.746628 2.385511 23 O 8.030407 8.721244 7.410238 5.570571 2.709563 24 C 8.986943 9.475281 8.228790 6.428030 3.771236 25 C 10.349256 10.893866 9.473868 7.441993 4.950750 26 H 11.173106 11.602096 10.242775 8.266860 5.859904 27 H 10.368779 10.923260 9.288808 7.077087 4.900441 28 H 10.678823 11.367990 9.997064 7.971101 5.311005 29 C 9.328434 9.777900 8.898567 7.426312 4.597597 30 H 8.518806 8.911375 8.239870 7.035219 4.242018 31 H 10.180306 10.497309 9.665514 8.224483 5.537332 32 H 9.715649 10.320906 9.482020 7.993204 5.015394 33 C 8.763211 8.985462 7.680591 5.944672 3.830202 34 H 7.891058 8.020902 6.884991 5.421562 3.388055 35 H 8.754617 8.986134 7.416776 5.449905 3.739269 36 H 9.658936 9.752893 8.534310 6.883846 4.905834 37 Br 7.100616 7.739571 5.321096 2.869397 4.086984 21 22 23 24 25 21 H 0.000000 22 H 3.218141 0.000000 23 O 3.982531 1.422796 0.000000 24 C 5.198674 2.355722 1.386742 0.000000 25 C 6.109436 2.925703 2.423537 1.552333 0.000000 26 H 7.111575 3.941240 3.386312 2.227407 1.099712 27 H 5.846062 2.649671 2.723521 2.188522 1.097490 28 H 6.332867 3.265823 2.657315 2.180990 1.097352 29 C 6.152735 3.700862 2.385512 1.549704 2.517263 30 H 5.893393 3.960624 2.636263 2.180986 3.478165 31 H 7.135163 4.555767 3.356693 2.222081 2.793892 32 H 6.416553 4.014228 2.649246 2.182905 2.754865 33 C 5.353656 2.855325 2.437233 1.552772 2.520898 34 H 5.048317 3.178382 2.692885 2.184971 3.482063 35 H 5.030241 2.565331 2.731465 2.191316 2.769947 36 H 6.442543 3.880365 3.394384 2.223809 2.790540 37 Br 3.173656 4.291579 5.615138 6.432139 6.873515 26 27 28 29 30 26 H 0.000000 27 H 1.776109 0.000000 28 H 1.779952 1.771711 0.000000 29 C 2.774033 3.480588 2.775996 0.000000 30 H 3.795563 4.331104 3.771043 1.097437 0.000000 31 H 2.599025 3.797642 3.167894 1.099622 1.780210 32 H 3.098736 3.771373 2.560142 1.097509 1.771414 33 C 2.804746 2.758550 3.479708 2.514970 2.770194 34 H 3.815582 3.766484 4.328730 2.764330 2.565955 35 H 3.155351 2.553485 3.768393 3.480467 3.778085 36 H 2.625157 3.123043 3.807670 2.776520 3.137234 37 Br 7.727657 6.146519 7.331613 7.805970 7.817055 31 32 33 34 35 31 H 0.000000 32 H 1.779937 0.000000 33 C 2.770959 3.477726 0.000000 34 H 3.117889 3.774675 1.097614 0.000000 35 H 3.785577 4.334051 1.097154 1.772754 0.000000 36 H 2.578400 3.786278 1.099572 1.778403 1.774551 37 Br 8.571026 8.259831 6.123924 6.110668 5.277489 36 37 36 H 0.000000 37 Br 7.030608 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.753399 0.162802 -0.591085 2 6 0 -0.002146 -1.014521 -0.010186 3 6 0 1.164980 -1.474048 -0.720261 4 1 0 1.667560 -2.328762 -0.258960 5 1 0 0.992654 -1.654682 -1.787651 6 1 0 0.101891 -0.977319 1.073245 7 6 0 -1.887837 0.734722 0.264407 8 1 0 -1.489295 1.011221 1.252129 9 6 0 -2.557744 1.959359 -0.370989 10 1 0 -1.803261 2.739793 -0.551529 11 1 0 -2.953204 1.684381 -1.360496 12 6 0 -3.693323 2.542067 0.480121 13 1 0 -3.299279 2.817514 1.468906 14 6 0 -4.364633 3.761987 -0.159323 15 1 0 -3.642581 4.572467 -0.319497 16 1 0 -4.798511 3.508743 -1.134790 17 1 0 -5.170645 4.153601 0.472315 18 1 0 -4.446452 1.761522 0.659569 19 1 0 -2.634905 -0.048926 0.439396 20 1 0 0.026491 0.929408 -0.731188 21 1 0 -1.116608 -0.093099 -1.594935 22 1 0 1.951720 -0.478939 -0.704474 23 8 0 2.721762 0.702687 -0.891945 24 6 0 3.713549 0.885269 0.059936 25 6 0 4.789564 -0.229326 -0.038083 26 1 0 5.629027 -0.082158 0.656906 27 1 0 4.341715 -1.207884 0.177185 28 1 0 5.191187 -0.264503 -1.058692 29 6 0 4.397196 2.252087 -0.197002 30 1 0 3.650926 3.055304 -0.149163 31 1 0 5.191691 2.476629 0.529308 32 1 0 4.837218 2.266979 -1.202330 33 6 0 3.137994 0.890994 1.502089 34 1 0 2.374038 1.673537 1.595659 35 1 0 2.660676 -0.070957 1.726957 36 1 0 3.906536 1.071251 2.267535 37 35 0 -1.617368 -2.713284 0.124355 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4258990 0.2475019 0.1655342 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1103.7487252945 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999905 -0.008461 -0.004642 -0.009884 Ang= -1.58 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21902412. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2686 2684. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 5.68D-14 for 2011 1982. Error on total polarization charges = 0.01082 SCF Done: E(RB3LYP) = -3080.64489203 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0068 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 -0.000075647 -0.000053765 -0.000031086 2 6 -0.000170983 0.000138923 -0.000063844 3 6 0.000064587 -0.000078777 -0.000107049 4 1 -0.000009634 -0.000043147 -0.000000153 5 1 0.000046923 0.000023745 0.000060566 6 1 0.000015011 0.000029167 0.000043103 7 6 0.000065840 -0.000052181 0.000096674 8 1 -0.000014842 0.000000560 0.000023125 9 6 -0.000001455 0.000049676 -0.000037952 10 1 -0.000002473 0.000005386 0.000017830 11 1 -0.000001985 0.000013115 -0.000019644 12 6 -0.000008215 -0.000008680 0.000000263 13 1 0.000005891 0.000009254 -0.000016226 14 6 0.000001808 -0.000005367 -0.000015081 15 1 0.000007796 0.000003827 0.000003816 16 1 0.000000982 0.000000536 -0.000005204 17 1 0.000000900 0.000006373 -0.000001009 18 1 0.000004619 0.000013109 0.000010358 19 1 0.000166507 -0.000047651 -0.000008440 20 1 0.000113373 0.000060666 0.000076221 21 1 -0.000000445 -0.000027583 0.000017416 22 1 0.000022650 -0.000128522 0.000278745 23 8 -0.000155897 0.000062984 -0.000217127 24 6 0.000076562 0.000122990 -0.000054728 25 6 -0.000197181 0.000226949 0.000101043 26 1 -0.000028868 -0.000001006 -0.000005078 27 1 0.000047537 0.000016157 -0.000001415 28 1 0.000049580 0.000011877 -0.000071174 29 6 -0.000006881 0.000033006 0.000129896 30 1 -0.000158500 -0.000016996 0.000012914 31 1 0.000045665 -0.000022993 0.000035758 32 1 -0.000017902 -0.000053286 -0.000040154 33 6 0.000003932 -0.000164727 -0.000078140 34 1 0.000211132 -0.000113718 -0.000062268 35 1 -0.000036324 -0.000094048 0.000007057 36 1 0.000000203 -0.000030191 -0.000020473 37 35 -0.000064264 0.000114339 -0.000058542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278745 RMS 0.000076928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001235771 RMS 0.000175633 Search for a saddle point. Step number 31 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 17 18 19 20 21 23 24 25 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03764 0.00093 0.00263 0.00330 0.00341 Eigenvalues --- 0.00374 0.00434 0.00479 0.00538 0.00622 Eigenvalues --- 0.00798 0.01130 0.01458 0.01732 0.02428 Eigenvalues --- 0.02931 0.03383 0.03431 0.03776 0.03992 Eigenvalues --- 0.04199 0.04261 0.04343 0.04369 0.04400 Eigenvalues --- 0.04519 0.04549 0.04588 0.04678 0.04702 Eigenvalues --- 0.04738 0.04773 0.04892 0.04907 0.04940 Eigenvalues --- 0.05276 0.05563 0.05875 0.06213 0.06518 Eigenvalues --- 0.06809 0.07103 0.07241 0.07666 0.08121 Eigenvalues --- 0.08556 0.09720 0.09777 0.10389 0.11039 Eigenvalues --- 0.11509 0.11691 0.11944 0.11972 0.12211 Eigenvalues --- 0.12447 0.12845 0.13180 0.13335 0.13803 Eigenvalues --- 0.13984 0.14306 0.14335 0.14771 0.15154 Eigenvalues --- 0.17044 0.17599 0.17990 0.19355 0.19791 Eigenvalues --- 0.22428 0.24193 0.24419 0.24986 0.25906 Eigenvalues --- 0.27517 0.31667 0.32631 0.32743 0.32828 Eigenvalues --- 0.33001 0.33039 0.33108 0.33274 0.33338 Eigenvalues --- 0.33389 0.33751 0.33909 0.34001 0.34036 Eigenvalues --- 0.34157 0.34227 0.34253 0.34357 0.34682 Eigenvalues --- 0.34808 0.34818 0.35192 0.35239 0.35411 Eigenvalues --- 0.35499 0.36415 0.39026 0.39572 0.40416 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 D20 1 -0.71023 0.44963 0.39523 -0.11745 0.11502 A70 A44 D22 A18 D26 1 0.10597 -0.09542 -0.08443 -0.07894 0.07677 RFO step: Lambda0=2.929818538D-06 Lambda=-1.12604283D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05966740 RMS(Int)= 0.00058617 Iteration 2 RMS(Cart)= 0.00129967 RMS(Int)= 0.00001765 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00001764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85837 -0.00015 0.00000 -0.00058 -0.00057 2.85781 R2 2.89437 -0.00008 0.00000 -0.00058 -0.00060 2.89377 R3 2.08345 0.00007 0.00000 0.00007 0.00007 2.08353 R4 2.07450 0.00001 0.00000 -0.00004 -0.00004 2.07447 R5 2.72380 -0.00002 0.00000 -0.00103 -0.00103 2.72276 R6 2.05801 0.00002 0.00000 -0.00025 -0.00025 2.05776 R7 4.43697 -0.00007 0.00000 0.00572 0.00573 4.44270 R8 2.06657 -0.00001 0.00000 -0.00006 -0.00006 2.06651 R9 2.07151 0.00000 0.00000 -0.00009 -0.00009 2.07142 R10 2.39739 -0.00019 0.00000 0.00481 0.00481 2.40220 R11 2.07946 0.00002 0.00000 0.00013 0.00013 2.07959 R12 2.89827 0.00003 0.00000 0.00013 0.00013 2.89840 R13 2.07254 -0.00006 0.00000 -0.00007 -0.00007 2.07246 R14 2.07949 -0.00001 0.00000 -0.00002 -0.00002 2.07946 R15 2.07967 -0.00001 0.00000 -0.00003 -0.00003 2.07964 R16 2.89904 0.00003 0.00000 0.00011 0.00011 2.89914 R17 2.07770 0.00001 0.00000 0.00004 0.00004 2.07774 R18 2.89551 0.00000 0.00000 0.00005 0.00005 2.89555 R19 2.07754 -0.00001 0.00000 -0.00005 -0.00005 2.07749 R20 2.07345 0.00000 0.00000 -0.00001 -0.00001 2.07344 R21 2.07347 -0.00001 0.00000 -0.00001 -0.00001 2.07346 R22 2.07180 0.00001 0.00000 0.00001 0.00001 2.07181 R23 5.42237 -0.00007 0.00000 0.01615 0.01616 5.43853 R24 2.68869 0.00008 0.00000 -0.00443 -0.00443 2.68427 R25 2.62056 -0.00017 0.00000 0.00070 0.00070 2.62127 R26 2.93348 -0.00002 0.00000 -0.00031 -0.00031 2.93318 R27 2.92852 -0.00017 0.00000 -0.00090 -0.00090 2.92761 R28 2.93431 -0.00031 0.00000 -0.00077 -0.00077 2.93355 R29 2.07815 -0.00001 0.00000 -0.00007 -0.00007 2.07809 R30 2.07396 -0.00003 0.00000 0.00000 0.00000 2.07396 R31 2.07369 0.00007 0.00000 0.00016 0.00016 2.07386 R32 2.07385 0.00007 0.00000 0.00029 0.00029 2.07415 R33 2.07798 -0.00002 0.00000 -0.00012 -0.00012 2.07786 R34 2.07399 0.00001 0.00000 -0.00024 -0.00024 2.07375 R35 2.07419 -0.00006 0.00000 -0.00034 -0.00034 2.07385 R36 2.07332 0.00008 0.00000 0.00005 0.00005 2.07337 R37 2.07789 -0.00004 0.00000 -0.00020 -0.00020 2.07769 A1 2.03086 -0.00008 0.00000 -0.00073 -0.00080 2.03006 A2 1.81180 -0.00011 0.00000 -0.00194 -0.00194 1.80987 A3 1.91141 0.00007 0.00000 0.00096 0.00101 1.91242 A4 1.91269 0.00005 0.00000 0.00125 0.00129 1.91398 A5 1.93130 0.00008 0.00000 0.00018 0.00017 1.93147 A6 1.85451 -0.00001 0.00000 0.00025 0.00024 1.85475 A7 2.05005 -0.00012 0.00000 -0.00005 -0.00006 2.05000 A8 1.98550 0.00004 0.00000 0.00064 0.00064 1.98614 A9 1.81675 0.00006 0.00000 -0.00062 -0.00061 1.81613 A10 2.00825 -0.00006 0.00000 -0.00026 -0.00025 2.00800 A11 1.93329 0.00017 0.00000 0.00301 0.00303 1.93632 A12 1.60423 -0.00002 0.00000 -0.00317 -0.00320 1.60103 A13 1.99709 0.00003 0.00000 0.00098 0.00098 1.99807 A14 1.98770 0.00053 0.00000 0.00212 0.00211 1.98982 A15 1.81929 -0.00115 0.00000 -0.00511 -0.00511 1.81418 A16 1.93285 -0.00021 0.00000 0.00037 0.00037 1.93322 A17 1.89949 0.00053 0.00000 0.00217 0.00217 1.90166 A18 1.81199 0.00024 0.00000 -0.00105 -0.00105 1.81094 A19 1.90384 -0.00001 0.00000 -0.00032 -0.00032 1.90352 A20 1.97173 0.00007 0.00000 0.00051 0.00057 1.97230 A21 1.90375 -0.00002 0.00000 -0.00018 -0.00026 1.90349 A22 1.90649 -0.00010 0.00000 -0.00102 -0.00104 1.90545 A23 1.85775 -0.00000 0.00000 -0.00011 -0.00007 1.85768 A24 1.91677 0.00006 0.00000 0.00107 0.00108 1.91784 A25 1.91218 0.00001 0.00000 -0.00070 -0.00070 1.91148 A26 1.90704 0.00005 0.00000 0.00075 0.00075 1.90779 A27 1.97879 -0.00009 0.00000 0.00003 0.00003 1.97882 A28 1.85050 -0.00001 0.00000 0.00003 0.00003 1.85052 A29 1.90621 0.00000 0.00000 -0.00032 -0.00032 1.90589 A30 1.90471 0.00005 0.00000 0.00022 0.00022 1.90494 A31 1.90584 -0.00002 0.00000 -0.00029 -0.00029 1.90555 A32 1.97707 0.00005 0.00000 0.00011 0.00011 1.97718 A33 1.90495 -0.00001 0.00000 0.00027 0.00027 1.90521 A34 1.91014 -0.00004 0.00000 -0.00026 -0.00026 1.90988 A35 1.85104 0.00001 0.00000 0.00001 0.00001 1.85105 A36 1.91054 0.00001 0.00000 0.00016 0.00016 1.91071 A37 1.93982 -0.00002 0.00000 -0.00020 -0.00020 1.93963 A38 1.93960 0.00002 0.00000 0.00023 0.00023 1.93984 A39 1.94556 -0.00001 0.00000 -0.00009 -0.00009 1.94547 A40 1.87646 0.00000 0.00000 0.00004 0.00004 1.87650 A41 1.87974 0.00000 0.00000 0.00002 0.00002 1.87976 A42 1.87960 0.00000 0.00000 -0.00000 -0.00000 1.87960 A43 1.98711 0.00001 0.00000 -0.00786 -0.00797 1.97915 A44 1.98884 -0.00038 0.00000 -0.00003 -0.00003 1.98881 A45 1.93678 0.00029 0.00000 -0.00041 -0.00041 1.93636 A46 1.89423 0.00009 0.00000 -0.00047 -0.00047 1.89376 A47 1.95293 -0.00044 0.00000 -0.00020 -0.00021 1.95273 A48 1.89338 -0.00019 0.00000 0.00143 0.00143 1.89481 A49 1.89465 0.00014 0.00000 0.00063 0.00063 1.89528 A50 1.89046 0.00011 0.00000 -0.00093 -0.00093 1.88954 A51 1.97483 -0.00002 0.00000 0.00010 0.00010 1.97492 A52 1.92300 0.00008 0.00000 -0.00057 -0.00057 1.92242 A53 1.91286 -0.00009 0.00000 0.00045 0.00045 1.91331 A54 1.88269 -0.00001 0.00000 0.00035 0.00035 1.88303 A55 1.88882 0.00004 0.00000 0.00010 0.00010 1.88892 A56 1.87884 0.00001 0.00000 -0.00044 -0.00044 1.87840 A57 1.91592 -0.00014 0.00000 -0.00073 -0.00073 1.91519 A58 1.97070 0.00000 0.00000 -0.00005 -0.00005 1.97065 A59 1.91847 -0.00000 0.00000 -0.00003 -0.00003 1.91844 A60 1.88922 0.00006 0.00000 0.00029 0.00029 1.88951 A61 1.87825 0.00007 0.00000 0.00020 0.00020 1.87845 A62 1.88871 0.00002 0.00000 0.00035 0.00035 1.88906 A63 1.91749 -0.00036 0.00000 -0.00178 -0.00178 1.91571 A64 1.92664 0.00003 0.00000 0.00146 0.00146 1.92810 A65 1.96933 0.00008 0.00000 -0.00032 -0.00033 1.96901 A66 1.88054 0.00009 0.00000 0.00018 0.00018 1.88073 A67 1.88626 0.00015 0.00000 0.00046 0.00046 1.88672 A68 1.88088 0.00002 0.00000 0.00004 0.00004 1.88091 A69 1.13562 -0.00006 0.00000 0.00064 0.00060 1.13622 A70 3.08579 -0.00124 0.00000 -0.00706 -0.00706 3.07872 A71 3.31193 -0.00017 0.00000 0.00175 0.00175 3.31369 D1 -3.02008 0.00025 0.00000 0.00546 0.00543 -3.01465 D2 -0.60059 0.00004 0.00000 0.00578 0.00575 -0.59484 D3 1.11892 0.00006 0.00000 0.00208 0.00202 1.12094 D4 -0.91746 0.00019 0.00000 0.00521 0.00520 -0.91226 D5 1.50202 -0.00002 0.00000 0.00554 0.00553 1.50755 D6 -3.06165 -0.00000 0.00000 0.00184 0.00180 -3.05985 D7 1.05716 0.00015 0.00000 0.00495 0.00495 1.06211 D8 -2.80654 -0.00005 0.00000 0.00528 0.00527 -2.80127 D9 -1.08703 -0.00003 0.00000 0.00158 0.00154 -1.08549 D10 0.97644 -0.00009 0.00000 -0.02298 -0.02301 0.95344 D11 3.10024 -0.00018 0.00000 -0.02416 -0.02418 3.07606 D12 -1.04608 -0.00007 0.00000 -0.02258 -0.02260 -1.06868 D13 -1.07131 0.00006 0.00000 -0.02092 -0.02093 -1.09224 D14 1.05249 -0.00003 0.00000 -0.02210 -0.02210 1.03038 D15 -3.09384 0.00008 0.00000 -0.02052 -0.02052 -3.11436 D16 -3.11076 -0.00000 0.00000 -0.02208 -0.02211 -3.13287 D17 -0.98696 -0.00009 0.00000 -0.02327 -0.02329 -1.01025 D18 1.14990 0.00002 0.00000 -0.02168 -0.02171 1.12819 D19 -3.13822 -0.00027 0.00000 0.00049 0.00048 -3.13774 D20 -0.89027 -0.00005 0.00000 0.00392 0.00392 -0.88635 D21 1.07237 -0.00019 0.00000 0.00066 0.00065 1.07302 D22 0.73466 -0.00010 0.00000 -0.00021 -0.00021 0.73445 D23 2.98261 0.00012 0.00000 0.00323 0.00323 2.98584 D24 -1.33794 -0.00002 0.00000 -0.00003 -0.00003 -1.33797 D25 -1.05470 -0.00014 0.00000 0.00206 0.00207 -1.05263 D26 1.19325 0.00008 0.00000 0.00550 0.00551 1.19876 D27 -3.12730 -0.00006 0.00000 0.00224 0.00225 -3.12506 D28 -0.54069 -0.00004 0.00000 0.00643 0.00643 -0.53426 D29 -2.75959 -0.00003 0.00000 0.00509 0.00508 -2.75450 D30 1.46802 0.00000 0.00000 0.00608 0.00607 1.47409 D31 1.66823 -0.00061 0.00000 -0.04953 -0.04954 1.61868 D32 -0.51080 -0.00003 0.00000 -0.04831 -0.04830 -0.55909 D33 -2.56127 -0.00045 0.00000 -0.05038 -0.05037 -2.61165 D34 -1.00471 0.00004 0.00000 -0.00040 -0.00043 -1.00514 D35 1.01561 0.00006 0.00000 -0.00035 -0.00037 1.01524 D36 -3.13899 0.00010 0.00000 0.00050 0.00048 -3.13851 D37 1.11759 -0.00000 0.00000 -0.00119 -0.00120 1.11639 D38 3.13791 0.00002 0.00000 -0.00113 -0.00114 3.13677 D39 -1.01668 0.00006 0.00000 -0.00028 -0.00029 -1.01697 D40 -3.13428 -0.00003 0.00000 -0.00130 -0.00127 -3.13555 D41 -1.11396 -0.00001 0.00000 -0.00124 -0.00121 -1.11517 D42 1.01463 0.00003 0.00000 -0.00039 -0.00036 1.01427 D43 0.37945 0.00009 0.00000 0.02278 0.02272 0.40217 D44 -1.67240 0.00012 0.00000 0.02330 0.02327 -1.64913 D45 2.54902 0.00021 0.00000 0.02401 0.02398 2.57299 D46 1.01206 -0.00003 0.00000 -0.01014 -0.01014 1.00192 D47 -3.13760 -0.00005 0.00000 -0.01061 -0.01061 3.13497 D48 -1.00422 -0.00002 0.00000 -0.01014 -0.01014 -1.01436 D49 -1.12553 0.00002 0.00000 -0.00902 -0.00902 -1.13455 D50 1.00799 0.00000 0.00000 -0.00950 -0.00950 0.99850 D51 3.14138 0.00003 0.00000 -0.00902 -0.00902 3.13236 D52 -3.14123 0.00001 0.00000 -0.00900 -0.00900 3.13295 D53 -1.00771 -0.00001 0.00000 -0.00947 -0.00947 -1.01719 D54 1.12567 0.00002 0.00000 -0.00900 -0.00900 1.11667 D55 -1.04489 0.00001 0.00000 -0.00172 -0.00172 -1.04661 D56 1.04418 0.00002 0.00000 -0.00164 -0.00164 1.04254 D57 3.14107 0.00002 0.00000 -0.00155 -0.00155 3.13953 D58 1.08623 -0.00000 0.00000 -0.00221 -0.00221 1.08402 D59 -3.10789 0.00000 0.00000 -0.00213 -0.00213 -3.11002 D60 -1.01099 0.00001 0.00000 -0.00204 -0.00204 -1.01303 D61 3.10803 -0.00001 0.00000 -0.00225 -0.00225 3.10578 D62 -1.08608 -0.00001 0.00000 -0.00218 -0.00218 -1.08826 D63 1.01081 -0.00000 0.00000 -0.00208 -0.00208 1.00873 D64 0.11110 -0.00005 0.00000 -0.01934 -0.01928 0.09182 D65 1.13773 0.00016 0.00000 0.03367 0.03367 1.17140 D66 -3.06654 0.00016 0.00000 0.03488 0.03488 -3.03166 D67 -0.98145 0.00009 0.00000 0.03330 0.03330 -0.94815 D68 3.07471 0.00014 0.00000 0.00710 0.00710 3.08181 D69 -1.09936 0.00017 0.00000 0.00720 0.00720 -1.09216 D70 0.96498 0.00017 0.00000 0.00659 0.00659 0.97157 D71 0.99528 -0.00003 0.00000 0.00704 0.00704 1.00232 D72 3.10439 0.00000 0.00000 0.00713 0.00713 3.11153 D73 -1.11445 0.00000 0.00000 0.00652 0.00652 -1.10793 D74 -1.05544 -0.00013 0.00000 0.00700 0.00700 -1.04844 D75 1.05367 -0.00010 0.00000 0.00710 0.00710 1.06077 D76 3.11801 -0.00010 0.00000 0.00649 0.00649 3.12450 D77 1.01920 -0.00018 0.00000 0.00565 0.00565 1.02485 D78 3.12884 -0.00020 0.00000 0.00547 0.00548 3.13432 D79 -1.04355 -0.00017 0.00000 0.00587 0.00587 -1.03768 D80 3.12519 0.00011 0.00000 0.00572 0.00572 3.13091 D81 -1.04835 0.00009 0.00000 0.00554 0.00554 -1.04281 D82 1.06244 0.00012 0.00000 0.00593 0.00593 1.06837 D83 -1.10460 0.00024 0.00000 0.00674 0.00674 -1.09786 D84 1.00504 0.00021 0.00000 0.00656 0.00656 1.01160 D85 3.11583 0.00024 0.00000 0.00695 0.00695 3.12278 D86 -0.99917 0.00011 0.00000 0.00594 0.00594 -0.99323 D87 1.07232 0.00002 0.00000 0.00596 0.00596 1.07828 D88 -3.10523 0.00012 0.00000 0.00683 0.00683 -3.09840 D89 3.14072 -0.00005 0.00000 0.00616 0.00616 -3.13631 D90 -1.07098 -0.00014 0.00000 0.00618 0.00618 -1.06479 D91 1.03466 -0.00005 0.00000 0.00705 0.00705 1.04171 D92 1.08813 0.00003 0.00000 0.00463 0.00463 1.09276 D93 -3.12356 -0.00006 0.00000 0.00465 0.00465 -3.11891 D94 -1.01792 0.00004 0.00000 0.00552 0.00552 -1.01241 Item Value Threshold Converged? Maximum Force 0.001236 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.245891 0.001800 NO RMS Displacement 0.060228 0.001200 NO Predicted change in Energy=-5.596322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055449 -0.313527 0.200796 2 6 0 0.176265 -0.109444 1.694369 3 6 0 1.492702 0.133220 2.227365 4 1 0 1.524368 0.270030 3.311860 5 1 0 2.245510 -0.595612 1.905455 6 1 0 -0.613999 0.507854 2.118836 7 6 0 -1.367020 -0.397154 -0.360026 8 1 0 -1.928103 0.497951 -0.051797 9 6 0 -1.402686 -0.512332 -1.889048 10 1 0 -0.881364 0.348122 -2.334843 11 1 0 -0.837929 -1.404197 -2.200050 12 6 0 -2.824194 -0.592367 -2.460500 13 1 0 -3.391693 0.294120 -2.142740 14 6 0 -2.857576 -0.698072 -3.988746 15 1 0 -2.379695 0.172099 -4.455984 16 1 0 -2.325390 -1.592821 -4.335318 17 1 0 -3.885888 -0.755510 -4.364602 18 1 0 -3.341231 -1.457736 -2.021859 19 1 0 -1.879863 -1.255373 0.090755 20 1 0 0.571196 0.562996 -0.225047 21 1 0 0.642351 -1.191412 -0.099103 22 1 0 1.857005 1.213006 1.664102 23 8 0 2.344116 2.271427 0.851602 24 6 0 2.128991 3.534367 1.383385 25 6 0 2.971092 3.745452 2.670064 26 1 0 2.873939 4.757442 3.089263 27 1 0 2.665478 3.029357 3.443560 28 1 0 4.031121 3.565157 2.450512 29 6 0 2.559048 4.589601 0.333798 30 1 0 1.982007 4.450521 -0.589450 31 1 0 2.411317 5.622690 0.680110 32 1 0 3.619960 4.459081 0.085444 33 6 0 0.633538 3.770721 1.726307 34 1 0 0.019022 3.620849 0.829497 35 1 0 0.296378 3.054958 2.486443 36 1 0 0.438643 4.782950 2.108707 37 35 0 -0.756263 -2.061485 2.614698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512285 0.000000 3 C 2.524334 1.440825 0.000000 4 H 3.489553 2.139546 1.093549 0.000000 5 H 2.789588 2.136046 1.096148 1.802043 0.000000 6 H 2.191279 1.088919 2.142503 2.460178 3.072451 7 C 1.531317 2.585545 3.892801 4.721017 4.268742 8 H 2.157957 2.801141 4.126684 4.825525 4.737696 9 C 2.555998 3.936532 5.073940 6.019068 5.264459 10 H 2.782959 4.190764 5.147438 6.138314 5.352392 11 H 2.784196 4.227467 5.234262 6.226126 5.197748 12 C 3.930978 5.147709 6.413903 7.278314 6.690551 13 H 4.212384 5.255149 6.555991 7.343085 6.996968 14 C 5.117212 6.469040 7.632563 8.569569 7.797025 15 H 5.277438 6.666261 7.724256 8.694291 7.902519 16 H 5.280277 6.694462 7.786261 8.761860 7.799668 17 H 6.047507 7.323225 8.554128 9.447257 8.771159 18 H 4.217445 5.291599 6.629778 7.423462 6.883221 19 H 2.155137 2.848227 4.226995 4.928607 4.554902 20 H 1.102556 2.071787 2.654846 3.674789 2.946988 21 H 1.097760 2.145795 2.808951 3.814242 2.635024 22 H 2.777980 2.138849 1.271189 1.927423 1.865553 23 O 3.513337 3.328420 2.681336 3.275737 3.056181 24 C 4.528176 4.145745 3.561596 3.839333 4.164475 25 C 5.574367 4.860376 3.928084 3.818831 4.467206 26 H 6.480884 5.736702 4.902461 4.691243 5.518289 27 H 5.338787 4.371261 3.352931 2.988873 3.960119 28 H 5.992610 5.379066 4.274524 4.228899 4.560426 29 C 5.506937 5.441491 4.958026 5.347720 5.427232 30 H 5.199256 5.410158 5.178123 5.736389 5.635374 31 H 6.404570 6.235506 5.776862 6.030237 6.340050 32 H 5.957922 5.942987 5.275048 5.687655 5.545401 33 C 4.398005 3.907147 3.771026 3.944920 4.657833 34 H 3.984458 3.832469 4.036004 4.433529 4.888096 35 H 4.077857 3.264237 3.167786 3.153584 4.178913 36 H 5.455367 4.916913 4.769183 4.795082 5.677588 37 Br 3.088876 2.350975 3.166165 3.335158 3.415034 6 7 8 9 10 6 H 0.000000 7 C 2.744237 0.000000 8 H 2.537443 1.100470 0.000000 9 C 4.210219 1.533769 2.161533 0.000000 10 H 4.464556 2.165918 2.516030 1.100405 0.000000 11 H 4.728516 2.163275 3.069468 1.100497 1.758032 12 C 5.202477 2.563875 2.791706 1.534161 2.162151 13 H 5.091394 2.784821 2.560407 2.161220 2.518248 14 C 6.617436 3.934453 4.218288 2.561238 2.781247 15 H 6.816060 4.257515 4.439254 2.830575 2.602925 16 H 6.999843 4.260404 4.783066 2.828971 3.139168 17 H 7.371317 4.744444 4.899425 3.514797 3.790131 18 H 5.333544 2.789988 3.114929 2.160876 3.067577 19 H 2.970605 1.096700 1.759771 2.167816 3.074365 20 H 2.627073 2.167208 2.506141 2.796684 2.570475 21 H 3.063523 2.176349 3.076267 2.801290 3.112942 22 H 2.609575 4.133285 4.216948 5.121255 4.923236 23 O 3.669676 4.728837 4.713089 5.412855 4.925064 24 C 4.150261 5.542421 5.266838 6.289462 5.748009 25 C 4.861972 6.720257 6.477415 7.618672 7.171636 26 H 5.582691 7.513534 7.146267 8.416865 7.935070 27 H 4.343713 6.516846 6.302898 7.584869 7.291026 28 H 5.570839 7.262159 7.154135 8.061263 7.575054 29 C 5.469483 6.384600 6.084801 6.831259 6.078504 30 H 5.442305 5.896488 5.585770 6.146138 5.298581 31 H 6.114247 7.183052 6.754939 7.667182 6.910337 32 H 6.137857 6.975058 6.818386 7.337612 6.558940 33 C 3.515214 5.072100 4.520473 5.963350 5.522866 34 H 3.428389 4.413664 3.784239 5.147322 4.640526 35 H 2.729773 4.773506 4.234296 5.895532 5.653215 36 H 4.402795 6.015691 5.350745 6.885677 6.415236 37 Br 2.620615 3.462947 3.877386 4.806398 5.506343 11 12 13 14 15 11 H 0.000000 12 C 2.161516 0.000000 13 H 3.067453 1.099493 0.000000 14 C 2.788731 1.532261 2.162744 0.000000 15 H 3.154519 2.182646 2.527870 1.097215 0.000000 16 H 2.609117 2.182810 3.083009 1.097228 1.769873 17 H 3.794224 2.186187 2.506516 1.096354 1.771279 18 H 2.510206 1.099362 1.756746 2.163251 3.083161 19 H 2.521024 2.800043 3.110475 4.231883 4.791695 20 H 3.123479 4.226203 4.410706 5.245208 5.173141 21 H 2.578853 4.236978 4.759912 5.255682 5.474882 22 H 5.389257 6.495024 6.548681 7.604879 7.515887 23 O 5.740053 6.773682 6.765747 7.700941 7.408916 24 C 6.784765 7.505959 7.308263 8.463993 8.107485 25 C 8.046462 8.872694 8.692515 9.902426 9.601059 26 H 8.928639 9.585877 9.303400 10.616549 10.274083 27 H 7.986276 8.838060 8.682027 9.981835 9.799004 28 H 8.368384 9.402042 9.321792 10.348590 10.015542 29 C 7.340671 7.977479 7.745690 8.716862 8.176032 30 H 6.695057 7.213259 6.968861 7.841224 7.230450 31 H 8.260149 8.712114 8.368815 9.461051 8.890567 32 H 7.711958 8.574735 8.454288 9.227878 8.660175 33 C 6.660426 6.965759 6.577139 8.051076 7.762111 34 H 5.929891 6.054680 5.615541 7.081198 6.751594 35 H 6.567643 6.892981 6.530959 8.121622 7.979319 36 H 7.646947 7.772888 7.272954 8.836605 8.502831 37 Br 4.860092 5.673824 5.926852 7.062570 7.590716 16 17 18 19 20 16 H 0.000000 17 H 1.771186 0.000000 18 H 2.530271 2.505637 0.000000 19 H 4.461221 4.911639 2.576758 0.000000 20 H 5.471023 6.224145 4.755941 3.068206 0.000000 21 H 5.187884 6.236140 4.431347 2.530158 1.760362 22 H 7.833144 8.555767 6.909473 4.746841 2.375857 23 O 7.977521 8.670876 7.381504 5.555107 2.687221 24 C 8.878802 9.360618 8.151080 6.378355 3.720594 25 C 10.277416 10.805710 9.430415 7.429189 4.926377 26 H 11.067216 11.473796 10.167612 8.230652 5.820709 27 H 10.333646 10.872581 9.278220 7.089453 4.891588 28 H 10.632849 11.304556 9.979134 7.984090 5.304966 29 C 9.158642 9.601165 8.771128 7.343481 4.525197 30 H 8.313073 8.705557 8.080603 6.923434 4.151629 31 H 9.982711 10.285200 9.514456 8.128303 5.459474 32 H 9.566392 10.165266 9.375907 7.931146 4.956899 33 C 8.617780 8.832392 7.562030 5.852678 3.755152 34 H 7.704151 7.834507 6.724103 5.284794 3.281375 35 H 8.660944 8.885259 7.343118 5.390204 3.692909 36 H 9.477119 9.554048 8.384222 6.775614 4.824104 37 Br 7.140345 7.759559 5.342680 2.877948 4.088300 21 22 23 24 25 21 H 0.000000 22 H 3.219551 0.000000 23 O 3.973802 1.420454 0.000000 24 C 5.171157 2.354037 1.387115 0.000000 25 C 6.120781 2.943881 2.423356 1.552171 0.000000 26 H 7.108765 3.953260 3.386460 2.227303 1.099677 27 H 5.870128 2.668189 2.719555 2.187962 1.097492 28 H 6.372539 3.298156 2.660120 2.181240 1.097438 29 C 6.105837 3.696480 2.385004 1.549226 2.518037 30 H 5.819495 3.946596 2.637461 2.180142 3.478483 31 H 7.082966 4.552012 3.356320 2.221575 2.792362 32 H 6.389702 4.017110 2.645865 2.182369 2.758724 33 C 5.287246 2.835955 2.437020 1.552366 2.521007 34 H 4.940516 3.142046 2.688399 2.183172 3.481082 35 H 4.983614 2.550409 2.734933 2.192040 2.768500 36 H 6.372513 3.867030 3.393948 2.223135 2.793711 37 Br 3.174565 4.295940 5.612040 6.415168 6.900490 26 27 28 29 30 26 H 0.000000 27 H 1.776305 0.000000 28 H 1.780061 1.771498 0.000000 29 C 2.778474 3.480849 2.774341 0.000000 30 H 3.797719 4.330359 3.771486 1.097591 0.000000 31 H 2.601286 3.798240 3.160939 1.099559 1.780469 32 H 3.109420 3.772544 2.561582 1.097383 1.771566 33 C 2.801904 2.761767 3.479986 2.513411 2.764638 34 H 3.814307 3.766553 4.327555 2.763318 2.560288 35 H 3.147327 2.555262 3.769602 3.479754 3.774925 36 H 2.625416 3.133004 3.808641 2.771967 3.126105 37 Br 7.739597 6.189669 7.389527 7.773721 7.756991 31 32 33 34 35 31 H 0.000000 32 H 1.780008 0.000000 33 C 2.772150 3.476347 0.000000 34 H 3.122940 3.771339 1.097434 0.000000 35 H 3.785374 4.333885 1.097179 1.772747 0.000000 36 H 2.576334 3.784080 1.099464 1.778465 1.774509 37 Br 8.533624 8.250227 6.060975 6.006408 5.225179 36 37 36 H 0.000000 37 Br 6.966356 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.740441 0.143104 -0.612276 2 6 0 -0.002350 -1.039104 -0.025239 3 6 0 1.156374 -1.517996 -0.735166 4 1 0 1.650106 -2.375888 -0.270301 5 1 0 0.981831 -1.701010 -1.801741 6 1 0 0.105427 -0.996240 1.057485 7 6 0 -1.859750 0.738929 0.246251 8 1 0 -1.454697 0.996902 1.236411 9 6 0 -2.494920 1.987153 -0.379004 10 1 0 -1.718575 2.747787 -0.551096 11 1 0 -2.896390 1.732785 -1.371584 12 6 0 -3.614774 2.593764 0.476331 13 1 0 -3.216463 2.839935 1.471134 14 6 0 -4.241523 3.845908 -0.145880 15 1 0 -3.492099 4.634685 -0.287565 16 1 0 -4.677211 3.624057 -1.128156 17 1 0 -5.038252 4.252979 0.487767 18 1 0 -4.394508 1.836232 0.639903 19 1 0 -2.627613 -0.025769 0.414700 20 1 0 0.050919 0.895573 -0.764487 21 1 0 -1.114611 -0.116085 -1.611224 22 1 0 1.953040 -0.527472 -0.724778 23 8 0 2.722513 0.650670 -0.918639 24 6 0 3.678167 0.866985 0.063207 25 6 0 4.787855 -0.216773 0.005785 26 1 0 5.596946 -0.046039 0.730707 27 1 0 4.359567 -1.207281 0.205663 28 1 0 5.227264 -0.241470 -0.999541 29 6 0 4.328304 2.251987 -0.180084 30 1 0 3.557433 3.032884 -0.154331 31 1 0 5.096387 2.501325 0.566180 32 1 0 4.793780 2.277164 -1.173536 33 6 0 3.056942 0.864349 1.485850 34 1 0 2.264770 1.621435 1.546230 35 1 0 2.605071 -0.111042 1.705453 36 1 0 3.793998 1.077601 2.273309 37 35 0 -1.643129 -2.715379 0.132967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4203074 0.2527929 0.1670695 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.6559341004 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 0.000536 0.001197 0.004404 Ang= 0.53 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21918627. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 1971 54. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 4.04D-15 for 2001 1971. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -3080.64494732 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0068 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 -0.000018771 0.000011146 -0.000019969 2 6 -0.000014734 0.000003848 -0.000023086 3 6 0.000051462 0.000005272 0.000061934 4 1 -0.000007997 0.000025264 -0.000006256 5 1 0.000000863 0.000001047 -0.000003180 6 1 0.000017881 0.000026920 0.000026159 7 6 -0.000005354 -0.000021080 0.000001156 8 1 -0.000011111 -0.000018047 0.000011668 9 6 0.000005699 0.000014157 -0.000009153 10 1 0.000009073 0.000011802 0.000033647 11 1 0.000007180 0.000013958 -0.000036718 12 6 0.000004822 -0.000005631 -0.000006287 13 1 0.000004817 0.000007483 -0.000031758 14 6 0.000002127 -0.000026598 0.000006872 15 1 0.000015183 -0.000005710 0.000000506 16 1 0.000001243 -0.000007677 0.000000039 17 1 0.000004608 0.000004913 -0.000003747 18 1 -0.000005274 0.000011504 0.000029810 19 1 0.000065357 -0.000021109 -0.000000723 20 1 -0.000015394 0.000036868 -0.000033242 21 1 0.000020179 0.000012562 0.000002190 22 1 0.000056570 -0.000082905 0.000047844 23 8 -0.000186413 0.000048004 -0.000257897 24 6 0.000031685 0.000070506 0.000123061 25 6 0.000075842 -0.000080333 0.000054813 26 1 -0.000012018 0.000003730 -0.000009999 27 1 -0.000015212 0.000001418 -0.000009829 28 1 0.000036095 0.000026220 -0.000020453 29 6 -0.000023431 -0.000012408 -0.000014875 30 1 -0.000035771 0.000115496 0.000106977 31 1 0.000045147 0.000004317 0.000017890 32 1 -0.000030061 -0.000022399 0.000006467 33 6 -0.000021416 -0.000061604 0.000018782 34 1 0.000004261 -0.000079063 -0.000019733 35 1 -0.000026399 -0.000025716 -0.000038874 36 1 -0.000015578 -0.000007449 0.000005577 37 35 -0.000015159 0.000021291 -0.000009612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257897 RMS 0.000045284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818506 RMS 0.000087283 Search for a saddle point. Step number 32 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 27 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03782 -0.00043 0.00219 0.00235 0.00343 Eigenvalues --- 0.00379 0.00418 0.00473 0.00499 0.00585 Eigenvalues --- 0.00781 0.01192 0.01464 0.01729 0.02435 Eigenvalues --- 0.02933 0.03417 0.03429 0.03773 0.03994 Eigenvalues --- 0.04204 0.04261 0.04342 0.04369 0.04400 Eigenvalues --- 0.04518 0.04548 0.04588 0.04680 0.04703 Eigenvalues --- 0.04739 0.04771 0.04893 0.04907 0.04940 Eigenvalues --- 0.05321 0.05582 0.05879 0.06269 0.06539 Eigenvalues --- 0.06809 0.07103 0.07244 0.07667 0.08121 Eigenvalues --- 0.08549 0.09612 0.09786 0.10373 0.11036 Eigenvalues --- 0.11501 0.11673 0.11945 0.11968 0.12237 Eigenvalues --- 0.12448 0.12868 0.13182 0.13342 0.13803 Eigenvalues --- 0.13978 0.14311 0.14340 0.14771 0.15154 Eigenvalues --- 0.17044 0.17602 0.17991 0.19339 0.19892 Eigenvalues --- 0.22421 0.24193 0.24417 0.24985 0.25901 Eigenvalues --- 0.27517 0.31656 0.32615 0.32743 0.32828 Eigenvalues --- 0.33002 0.33039 0.33108 0.33271 0.33337 Eigenvalues --- 0.33391 0.33750 0.33910 0.34001 0.34035 Eigenvalues --- 0.34159 0.34227 0.34252 0.34357 0.34682 Eigenvalues --- 0.34807 0.34817 0.35192 0.35239 0.35411 Eigenvalues --- 0.35499 0.36414 0.39029 0.39571 0.40424 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 D20 1 0.70982 -0.45141 -0.39505 0.11750 -0.11722 A70 A44 D22 D26 A18 1 -0.10413 0.09346 0.08395 -0.07834 0.07824 RFO step: Lambda0=5.794424249D-09 Lambda=-4.83017383D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17803792 RMS(Int)= 0.01045147 Iteration 2 RMS(Cart)= 0.01755073 RMS(Int)= 0.00113651 Iteration 3 RMS(Cart)= 0.00017369 RMS(Int)= 0.00113291 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00113291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85781 -0.00002 0.00000 -0.00165 -0.00100 2.85680 R2 2.89377 -0.00007 0.00000 -0.00101 -0.00224 2.89153 R3 2.08353 0.00003 0.00000 0.00093 0.00093 2.08445 R4 2.07447 -0.00000 0.00000 0.00005 0.00005 2.07451 R5 2.72276 -0.00002 0.00000 -0.00046 -0.00046 2.72231 R6 2.05776 0.00002 0.00000 -0.00030 -0.00030 2.05746 R7 4.44270 -0.00002 0.00000 0.00384 0.00443 4.44713 R8 2.06651 0.00000 0.00000 -0.00024 -0.00024 2.06627 R9 2.07142 -0.00001 0.00000 -0.00023 -0.00023 2.07119 R10 2.40220 -0.00008 0.00000 0.00597 0.00597 2.40817 R11 2.07959 0.00000 0.00000 0.00002 0.00002 2.07961 R12 2.89840 -0.00000 0.00000 0.00101 0.00101 2.89941 R13 2.07246 -0.00001 0.00000 -0.00047 -0.00094 2.07152 R14 2.07946 -0.00000 0.00000 -0.00013 -0.00013 2.07934 R15 2.07964 0.00000 0.00000 0.00009 0.00009 2.07973 R16 2.89914 -0.00003 0.00000 -0.00068 -0.00068 2.89846 R17 2.07774 -0.00000 0.00000 0.00007 0.00007 2.07781 R18 2.89555 -0.00001 0.00000 0.00054 0.00054 2.89609 R19 2.07749 0.00001 0.00000 -0.00007 -0.00007 2.07742 R20 2.07344 -0.00000 0.00000 -0.00014 -0.00014 2.07329 R21 2.07346 0.00001 0.00000 0.00020 0.00020 2.07366 R22 2.07181 -0.00000 0.00000 -0.00009 -0.00009 2.07172 R23 5.43853 0.00001 0.00000 0.08661 0.08662 5.52515 R24 2.68427 0.00001 0.00000 -0.00136 -0.00137 2.68290 R25 2.62127 -0.00004 0.00000 0.00303 0.00303 2.62430 R26 2.93318 0.00005 0.00000 0.00091 0.00091 2.93408 R27 2.92761 -0.00002 0.00000 -0.00307 -0.00307 2.92454 R28 2.93355 -0.00000 0.00000 -0.00094 -0.00094 2.93261 R29 2.07809 -0.00000 0.00000 0.00009 0.00009 2.07818 R30 2.07396 -0.00001 0.00000 -0.00108 -0.00108 2.07288 R31 2.07386 0.00004 0.00000 0.00102 0.00102 2.07488 R32 2.07415 -0.00008 0.00000 -0.00039 -0.00039 2.07375 R33 2.07786 -0.00001 0.00000 -0.00030 -0.00030 2.07756 R34 2.07375 -0.00001 0.00000 -0.00205 -0.00205 2.07171 R35 2.07385 0.00003 0.00000 -0.00032 -0.00032 2.07353 R36 2.07337 -0.00001 0.00000 -0.00016 -0.00016 2.07321 R37 2.07769 -0.00000 0.00000 -0.00036 -0.00036 2.07732 A1 2.03006 0.00005 0.00000 0.01430 0.01004 2.04009 A2 1.80987 0.00002 0.00000 -0.00771 -0.00752 1.80235 A3 1.91242 -0.00005 0.00000 -0.00325 -0.00072 1.91170 A4 1.91398 -0.00001 0.00000 -0.00129 0.00151 1.91549 A5 1.93147 -0.00002 0.00000 -0.00348 -0.00383 1.92764 A6 1.85475 0.00001 0.00000 0.00018 -0.00042 1.85433 A7 2.05000 -0.00012 0.00000 -0.01019 -0.01043 2.03957 A8 1.98614 0.00006 0.00000 0.00382 0.00381 1.98995 A9 1.81613 0.00001 0.00000 0.00369 0.00318 1.81931 A10 2.00800 0.00006 0.00000 0.00385 0.00404 2.01204 A11 1.93632 0.00005 0.00000 0.00512 0.00715 1.94347 A12 1.60103 -0.00004 0.00000 -0.00406 -0.00565 1.59538 A13 1.99807 0.00014 0.00000 0.00504 0.00481 2.00288 A14 1.98982 -0.00009 0.00000 -0.00121 -0.00101 1.98881 A15 1.81418 -0.00008 0.00000 -0.01336 -0.01340 1.80079 A16 1.93322 -0.00002 0.00000 0.00093 0.00095 1.93417 A17 1.90166 -0.00005 0.00000 -0.00029 -0.00025 1.90141 A18 1.81094 0.00009 0.00000 0.00829 0.00829 1.81923 A19 1.90352 0.00003 0.00000 0.00233 0.00181 1.90533 A20 1.97230 -0.00011 0.00000 -0.00782 -0.00385 1.96845 A21 1.90349 0.00001 0.00000 0.00354 -0.00182 1.90167 A22 1.90545 0.00007 0.00000 0.00316 0.00195 1.90740 A23 1.85768 -0.00002 0.00000 -0.00177 0.00023 1.85791 A24 1.91784 0.00002 0.00000 0.00091 0.00191 1.91975 A25 1.91148 -0.00002 0.00000 -0.00186 -0.00187 1.90961 A26 1.90779 -0.00005 0.00000 -0.00155 -0.00155 1.90624 A27 1.97882 0.00011 0.00000 0.00523 0.00523 1.98405 A28 1.85052 0.00001 0.00000 -0.00087 -0.00087 1.84965 A29 1.90589 -0.00002 0.00000 0.00069 0.00069 1.90658 A30 1.90494 -0.00004 0.00000 -0.00205 -0.00204 1.90289 A31 1.90555 0.00002 0.00000 0.00082 0.00082 1.90636 A32 1.97718 -0.00008 0.00000 -0.00228 -0.00228 1.97491 A33 1.90521 0.00003 0.00000 0.00129 0.00129 1.90650 A34 1.90988 0.00004 0.00000 0.00062 0.00062 1.91050 A35 1.85105 -0.00001 0.00000 0.00013 0.00013 1.85118 A36 1.91071 0.00001 0.00000 -0.00043 -0.00043 1.91028 A37 1.93963 0.00000 0.00000 -0.00022 -0.00022 1.93941 A38 1.93984 -0.00002 0.00000 -0.00006 -0.00006 1.93978 A39 1.94547 0.00001 0.00000 0.00063 0.00063 1.94610 A40 1.87650 -0.00000 0.00000 -0.00042 -0.00042 1.87608 A41 1.87976 0.00000 0.00000 0.00052 0.00052 1.88028 A42 1.87960 0.00000 0.00000 -0.00049 -0.00049 1.87911 A43 1.97915 -0.00000 0.00000 -0.06590 -0.07268 1.90647 A44 1.98881 -0.00082 0.00000 -0.05972 -0.05972 1.92909 A45 1.93636 -0.00007 0.00000 -0.00738 -0.00737 1.92899 A46 1.89376 0.00016 0.00000 0.00423 0.00423 1.89799 A47 1.95273 -0.00014 0.00000 -0.00526 -0.00525 1.94748 A48 1.89481 -0.00011 0.00000 0.00276 0.00275 1.89757 A49 1.89528 0.00016 0.00000 0.00858 0.00857 1.90385 A50 1.88954 0.00001 0.00000 -0.00266 -0.00268 1.88686 A51 1.97492 -0.00003 0.00000 0.00057 0.00057 1.97550 A52 1.92242 -0.00001 0.00000 -0.00404 -0.00404 1.91838 A53 1.91331 -0.00000 0.00000 0.00145 0.00145 1.91476 A54 1.88303 0.00002 0.00000 0.00184 0.00184 1.88488 A55 1.88892 0.00000 0.00000 0.00071 0.00071 1.88963 A56 1.87840 0.00002 0.00000 -0.00052 -0.00052 1.87788 A57 1.91519 0.00005 0.00000 0.00619 0.00619 1.92138 A58 1.97065 0.00001 0.00000 -0.00104 -0.00105 1.96961 A59 1.91844 -0.00004 0.00000 -0.00426 -0.00427 1.91417 A60 1.88951 -0.00004 0.00000 -0.00149 -0.00150 1.88802 A61 1.87845 0.00002 0.00000 0.00065 0.00066 1.87911 A62 1.88906 -0.00000 0.00000 0.00000 -0.00001 1.88905 A63 1.91571 -0.00007 0.00000 -0.00874 -0.00874 1.90697 A64 1.92810 0.00002 0.00000 0.00531 0.00530 1.93340 A65 1.96901 0.00003 0.00000 0.00266 0.00265 1.97165 A66 1.88073 -0.00002 0.00000 -0.00354 -0.00354 1.87719 A67 1.88672 0.00004 0.00000 0.00313 0.00314 1.88985 A68 1.88091 0.00000 0.00000 0.00104 0.00101 1.88193 A69 1.13622 0.00000 0.00000 0.02323 0.01924 1.15547 A70 3.07872 0.00006 0.00000 -0.01906 -0.01906 3.05966 A71 3.31369 -0.00057 0.00000 -0.06955 -0.06964 3.24405 D1 -3.01465 -0.00006 0.00000 -0.03642 -0.03811 -3.05276 D2 -0.59484 -0.00003 0.00000 -0.03782 -0.03949 -0.63433 D3 1.12094 -0.00005 0.00000 -0.03945 -0.04318 1.07777 D4 -0.91226 -0.00003 0.00000 -0.03537 -0.03588 -0.94815 D5 1.50755 -0.00000 0.00000 -0.03677 -0.03727 1.47028 D6 -3.05985 -0.00002 0.00000 -0.03840 -0.04095 -3.10080 D7 1.06211 -0.00003 0.00000 -0.04030 -0.04033 1.02178 D8 -2.80127 0.00000 0.00000 -0.04171 -0.04171 -2.84298 D9 -1.08549 -0.00002 0.00000 -0.04333 -0.04539 -1.13088 D10 0.95344 0.00004 0.00000 -0.14861 -0.15005 0.80339 D11 3.07606 0.00007 0.00000 -0.14814 -0.14885 2.92722 D12 -1.06868 0.00004 0.00000 -0.14974 -0.15032 -1.21900 D13 -1.09224 -0.00002 0.00000 -0.14706 -0.14804 -1.24028 D14 1.03038 0.00002 0.00000 -0.14659 -0.14684 0.88355 D15 -3.11436 -0.00002 0.00000 -0.14818 -0.14831 3.02051 D16 -3.13287 -0.00001 0.00000 -0.14443 -0.14617 3.00415 D17 -1.01025 0.00003 0.00000 -0.14396 -0.14497 -1.15521 D18 1.12819 -0.00001 0.00000 -0.14555 -0.14644 0.98175 D19 -3.13774 0.00004 0.00000 -0.01999 -0.02030 3.12514 D20 -0.88635 0.00006 0.00000 -0.01505 -0.01534 -0.90169 D21 1.07302 0.00008 0.00000 -0.01357 -0.01377 1.05925 D22 0.73445 0.00001 0.00000 -0.01847 -0.01871 0.71574 D23 2.98584 0.00003 0.00000 -0.01352 -0.01374 2.97210 D24 -1.33797 0.00005 0.00000 -0.01204 -0.01217 -1.35015 D25 -1.05263 0.00001 0.00000 -0.01834 -0.01792 -1.07056 D26 1.19876 0.00002 0.00000 -0.01340 -0.01296 1.18580 D27 -3.12506 0.00005 0.00000 -0.01192 -0.01139 -3.13644 D28 -0.53426 0.00005 0.00000 0.08443 0.08424 -0.45001 D29 -2.75450 0.00017 0.00000 0.09139 0.09061 -2.66389 D30 1.47409 0.00010 0.00000 0.08779 0.08704 1.56114 D31 1.61868 0.00013 0.00000 0.12720 0.12767 1.74635 D32 -0.55909 0.00020 0.00000 0.15210 0.15183 -0.40727 D33 -2.61165 0.00012 0.00000 0.13149 0.13130 -2.48035 D34 -1.00514 0.00000 0.00000 -0.02149 -0.02300 -1.02814 D35 1.01524 -0.00002 0.00000 -0.02445 -0.02596 0.98928 D36 -3.13851 -0.00004 0.00000 -0.02463 -0.02615 3.11853 D37 1.11639 0.00002 0.00000 -0.02149 -0.02188 1.09451 D38 3.13677 -0.00001 0.00000 -0.02446 -0.02484 3.11193 D39 -1.01697 -0.00002 0.00000 -0.02464 -0.02503 -1.04200 D40 -3.13555 0.00005 0.00000 -0.02129 -0.01939 3.12825 D41 -1.11517 0.00003 0.00000 -0.02425 -0.02235 -1.13751 D42 1.01427 0.00001 0.00000 -0.02444 -0.02253 0.99174 D43 0.40217 -0.00001 0.00000 0.18353 0.17933 0.58150 D44 -1.64913 -0.00004 0.00000 0.17994 0.17800 -1.47113 D45 2.57299 -0.00013 0.00000 0.17671 0.17454 2.74754 D46 1.00192 0.00006 0.00000 -0.06724 -0.06724 0.93468 D47 3.13497 0.00007 0.00000 -0.06740 -0.06740 3.06757 D48 -1.01436 0.00005 0.00000 -0.06857 -0.06856 -1.08292 D49 -1.13455 0.00002 0.00000 -0.06895 -0.06895 -1.20350 D50 0.99850 0.00003 0.00000 -0.06911 -0.06911 0.92939 D51 3.13236 0.00001 0.00000 -0.07027 -0.07027 3.06208 D52 3.13295 0.00004 0.00000 -0.06716 -0.06716 3.06579 D53 -1.01719 0.00005 0.00000 -0.06732 -0.06732 -1.08451 D54 1.11667 0.00002 0.00000 -0.06849 -0.06849 1.04818 D55 -1.04661 0.00001 0.00000 -0.02691 -0.02691 -1.07352 D56 1.04254 0.00000 0.00000 -0.02762 -0.02762 1.01492 D57 3.13953 -0.00000 0.00000 -0.02785 -0.02785 3.11168 D58 1.08402 0.00001 0.00000 -0.02697 -0.02697 1.05705 D59 -3.11002 0.00000 0.00000 -0.02768 -0.02768 -3.13770 D60 -1.01303 -0.00000 0.00000 -0.02791 -0.02791 -1.04094 D61 3.10578 0.00002 0.00000 -0.02670 -0.02670 3.07908 D62 -1.08826 0.00001 0.00000 -0.02741 -0.02741 -1.11567 D63 1.00873 0.00001 0.00000 -0.02764 -0.02764 0.98109 D64 0.09182 -0.00002 0.00000 -0.17746 -0.17330 -0.08148 D65 1.17140 0.00004 0.00000 0.05078 0.05080 1.22220 D66 -3.03166 -0.00004 0.00000 0.05240 0.05240 -2.97926 D67 -0.94815 -0.00002 0.00000 0.04864 0.04862 -0.89953 D68 3.08181 0.00006 0.00000 0.03439 0.03439 3.11620 D69 -1.09216 0.00006 0.00000 0.03425 0.03425 -1.05791 D70 0.97157 0.00008 0.00000 0.03207 0.03207 1.00363 D71 1.00232 -0.00002 0.00000 0.03189 0.03190 1.03422 D72 3.11153 -0.00002 0.00000 0.03175 0.03176 -3.13990 D73 -1.10793 -0.00000 0.00000 0.02956 0.02958 -1.07835 D74 -1.04844 -0.00005 0.00000 0.02878 0.02877 -1.01967 D75 1.06077 -0.00005 0.00000 0.02864 0.02863 1.08940 D76 3.12450 -0.00003 0.00000 0.02646 0.02644 -3.13224 D77 1.02485 0.00005 0.00000 0.06275 0.06274 1.08759 D78 3.13432 0.00004 0.00000 0.06452 0.06451 -3.08436 D79 -1.03768 0.00002 0.00000 0.06078 0.06078 -0.97690 D80 3.13091 -0.00000 0.00000 0.05795 0.05795 -3.09433 D81 -1.04281 -0.00001 0.00000 0.05971 0.05972 -0.98309 D82 1.06837 -0.00004 0.00000 0.05598 0.05599 1.12437 D83 -1.09786 0.00013 0.00000 0.06819 0.06819 -1.02968 D84 1.01160 0.00011 0.00000 0.06996 0.06995 1.08155 D85 3.12278 0.00009 0.00000 0.06623 0.06623 -3.09417 D86 -0.99323 -0.00003 0.00000 0.04712 0.04712 -0.94611 D87 1.07828 -0.00009 0.00000 0.04058 0.04057 1.11885 D88 -3.09840 -0.00005 0.00000 0.04750 0.04750 -3.05090 D89 -3.13631 0.00004 0.00000 0.05396 0.05396 -3.08234 D90 -1.06479 -0.00002 0.00000 0.04742 0.04741 -1.01738 D91 1.04171 0.00002 0.00000 0.05434 0.05435 1.09605 D92 1.09276 0.00008 0.00000 0.04744 0.04745 1.14021 D93 -3.11891 0.00002 0.00000 0.04090 0.04090 -3.07801 D94 -1.01241 0.00006 0.00000 0.04782 0.04783 -0.96458 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.626917 0.001800 NO RMS Displacement 0.177789 0.001200 NO Predicted change in Energy=-2.557397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001547 -0.337795 0.265717 2 6 0 0.067789 -0.015328 1.741050 3 6 0 1.375585 0.231020 2.292650 4 1 0 1.384313 0.476621 3.358096 5 1 0 2.108241 -0.552419 2.067456 6 1 0 -0.716150 0.657434 2.084900 7 6 0 -1.396522 -0.481278 -0.346462 8 1 0 -2.027618 0.354027 -0.007280 9 6 0 -1.372391 -0.507836 -1.880345 10 1 0 -0.916854 0.421037 -2.255079 11 1 0 -0.716693 -1.324580 -2.218272 12 6 0 -2.757545 -0.683361 -2.515230 13 1 0 -3.437170 0.085150 -2.119676 14 6 0 -2.733323 -0.604885 -4.045573 15 1 0 -2.376775 0.375423 -4.385552 16 1 0 -2.064859 -1.364435 -4.470288 17 1 0 -3.730761 -0.763668 -4.471941 18 1 0 -3.178274 -1.650412 -2.204881 19 1 0 -1.861230 -1.397063 0.036995 20 1 0 0.526135 0.509517 -0.203669 21 1 0 0.602787 -1.230000 0.056235 22 1 0 1.783993 1.241247 1.631886 23 8 0 2.243899 2.256247 0.752171 24 6 0 2.123111 3.506150 1.345205 25 6 0 3.147161 3.661069 2.501943 26 1 0 3.106598 4.647213 2.986994 27 1 0 2.963029 2.898478 3.268617 28 1 0 4.164593 3.507581 2.118762 29 6 0 2.408948 4.591807 0.279974 30 1 0 1.666782 4.533395 -0.526267 31 1 0 2.387738 5.610677 0.692446 32 1 0 3.396748 4.422038 -0.164216 33 6 0 0.692469 3.739116 1.899540 34 1 0 -0.038047 3.570716 1.098305 35 1 0 0.467682 3.030716 2.706545 36 1 0 0.544955 4.755013 2.292724 37 35 0 -0.970192 -1.851699 2.784335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511754 0.000000 3 C 2.515651 1.440583 0.000000 4 H 3.485210 2.142449 1.093422 0.000000 5 H 2.782720 2.135053 1.096026 1.802429 0.000000 6 H 2.193300 1.088761 2.144841 2.462857 3.072659 7 C 1.530133 2.592109 3.893181 4.730155 4.256222 8 H 2.158265 2.753872 4.109330 4.793960 4.715029 9 C 2.552197 3.928255 5.050858 6.000820 5.263261 10 H 2.787117 4.138717 5.096392 6.066810 5.364990 11 H 2.766835 4.243322 5.210176 6.225306 5.190756 12 C 3.930472 5.152156 6.405824 7.279871 6.685360 13 H 4.203866 5.215366 6.530889 7.307936 6.977833 14 C 5.110886 6.455913 7.599666 8.540427 7.798244 15 H 5.271118 6.607861 7.661555 8.609303 7.913126 16 H 5.266972 6.704402 7.753674 8.750421 7.798476 17 H 6.044320 7.320537 8.533690 9.434605 8.769394 18 H 4.233015 5.364774 6.671222 7.502545 6.885179 19 H 2.152390 2.921320 4.267974 5.007390 4.537939 20 H 1.103046 2.065787 2.651553 3.663840 2.964587 21 H 1.097785 2.144820 2.780890 3.798109 2.602022 22 H 2.747352 2.129848 1.274349 1.929818 1.874058 23 O 3.465216 3.297482 2.688603 3.270596 3.104348 24 C 4.522762 4.096565 3.490404 3.711549 4.122360 25 C 5.559315 4.855655 3.866203 3.739163 4.361378 26 H 6.474274 5.703159 4.793880 4.527452 5.373867 27 H 5.317855 4.382481 3.253894 2.892359 3.752618 28 H 5.964681 5.416397 4.306350 4.295651 4.551353 29 C 5.487410 5.370425 4.912756 5.240178 5.454226 30 H 5.209516 5.328075 5.151846 5.623653 5.726062 31 H 6.424570 6.175246 5.703141 5.871207 6.320801 32 H 5.864236 5.865341 5.261742 5.658877 5.602306 33 C 4.446599 3.809356 3.595542 3.640042 4.522155 34 H 3.996373 3.644727 3.818166 4.086953 4.748268 35 H 4.186249 3.220322 2.972187 2.790722 3.992334 36 H 5.508549 4.825783 4.599615 4.488226 5.537458 37 Br 3.094126 2.353319 3.175239 3.360651 3.417425 6 7 8 9 10 6 H 0.000000 7 C 2.769674 0.000000 8 H 2.487815 1.100482 0.000000 9 C 4.184695 1.534302 2.163447 0.000000 10 H 4.351044 2.164964 2.508164 1.100338 0.000000 11 H 4.737686 2.162636 3.069972 1.100547 1.757440 12 C 5.208285 2.568419 2.810478 1.533800 2.162295 13 H 5.040825 2.762132 2.553693 2.161533 2.546203 14 C 6.576103 3.935192 4.210147 2.559251 2.749172 15 H 6.686101 4.243710 4.392224 2.839893 2.583092 16 H 6.991242 4.269962 4.782566 2.814441 3.068058 17 H 7.355241 4.748472 4.907457 3.513364 3.773073 18 H 5.458061 2.827585 3.189238 2.161485 3.067156 19 H 3.118667 1.096200 1.759534 2.169304 3.074237 20 H 2.608199 2.167643 2.566008 2.729588 2.509646 21 H 3.068792 2.172553 3.071189 2.858879 3.221397 22 H 2.607063 4.122697 4.242923 5.035654 4.803729 23 O 3.618600 4.685478 4.737200 5.258122 4.733065 24 C 4.089466 5.581141 5.384574 6.223728 5.632171 25 C 4.911306 6.776246 6.634083 7.550534 7.045799 26 H 5.598706 7.595488 7.331936 8.386111 7.843982 27 H 4.467642 6.595243 6.489398 7.543915 7.190439 28 H 5.652092 7.274223 7.266941 7.923044 7.380944 29 C 5.338847 6.372615 6.142020 6.706107 5.906164 30 H 5.245916 5.879039 5.602236 6.040208 5.155138 31 H 6.008966 7.246507 6.900532 7.628501 6.822067 32 H 6.012213 6.859385 6.782115 7.070604 6.243947 33 C 3.393425 5.217292 4.742749 6.048784 5.555216 34 H 3.149668 4.511260 3.940533 5.223736 4.683798 35 H 2.724035 5.013004 4.555878 6.078386 5.774519 36 H 4.292287 6.176842 5.592569 6.984862 6.450019 37 Br 2.617154 3.444082 3.711669 4.871034 5.528459 11 12 13 14 15 11 H 0.000000 12 C 2.159728 0.000000 13 H 3.065625 1.099529 0.000000 14 C 2.814922 1.532545 2.163476 0.000000 15 H 3.216051 2.182685 2.518510 1.097139 0.000000 16 H 2.625018 2.183100 3.083815 1.097335 1.769627 17 H 3.805030 2.186850 2.517904 1.096305 1.771516 18 H 2.483089 1.099326 1.756834 2.163159 3.082488 19 H 2.530108 2.797607 3.054795 4.249171 4.792328 20 H 2.994521 4.189133 4.422551 5.160056 5.092446 21 H 2.631226 4.266507 4.773412 5.324023 5.584320 22 H 5.259336 6.444243 6.532329 7.486513 7.366898 23 O 5.514613 6.658202 6.725750 7.481789 7.161307 24 C 6.640693 7.501718 7.390897 8.339426 7.930447 25 C 7.878229 8.883224 8.803407 9.780001 9.420558 26 H 8.796286 9.647677 9.471610 10.542590 10.132620 27 H 7.840951 8.888613 8.826724 9.910567 9.667761 28 H 8.123213 9.324907 9.352229 10.123865 9.741971 29 C 7.142444 7.895140 7.761789 8.494640 7.902415 30 H 6.546732 7.123566 6.955297 7.625507 6.966574 31 H 8.136802 8.739454 8.506999 9.343837 8.711746 32 H 7.359562 8.334729 8.326755 8.826814 8.217562 33 C 6.677060 7.138005 6.823451 8.121007 7.761254 34 H 5.951820 6.208904 5.835975 7.152596 6.764039 35 H 6.680207 7.173799 6.871436 8.309941 8.089459 36 H 7.674782 7.974889 7.558717 8.924663 8.503921 37 Br 5.036685 5.713584 5.821227 7.163157 7.638443 16 17 18 19 20 16 H 0.000000 17 H 1.770919 0.000000 18 H 2.540383 2.496221 0.000000 19 H 4.511998 4.922077 2.612431 0.000000 20 H 5.331884 6.161194 4.732102 3.064715 0.000000 21 H 5.255836 6.285020 4.425586 2.469749 1.760496 22 H 7.670708 8.466930 6.906994 4.774097 2.342413 23 O 7.677813 8.491631 7.307948 5.541682 2.629717 24 C 8.664967 9.291843 8.203531 6.451967 3.732177 25 C 10.051510 10.747984 9.506690 7.532905 4.911455 26 H 10.885538 11.474442 10.301226 8.361524 5.827491 27 H 10.165763 10.868964 9.400382 7.222779 4.868507 28 H 10.293600 11.136317 9.960747 8.043620 5.255516 29 C 8.834974 9.431746 8.738241 7.359349 4.521503 30 H 8.016536 8.529987 8.033168 6.923472 4.194846 31 H 9.753545 10.234217 9.596792 8.221421 5.503673 32 H 9.047358 9.810679 9.179863 7.845301 4.852813 33 C 8.615324 8.968601 7.802304 6.030820 3.857651 34 H 7.711869 7.965592 6.930530 5.397148 3.374075 35 H 8.788518 9.140838 7.702471 5.670587 3.850871 36 H 9.486680 9.721022 8.667200 6.980407 4.925096 37 Br 7.352909 7.839521 5.459709 2.923785 4.091761 21 22 23 24 25 21 H 0.000000 22 H 3.159903 0.000000 23 O 3.915545 1.419731 0.000000 24 C 5.138477 2.308024 1.388718 0.000000 25 C 6.031408 2.910458 2.418907 1.552650 0.000000 26 H 7.028517 3.896949 3.384583 2.228170 1.099727 27 H 5.738856 2.610638 2.694829 2.185004 1.096922 28 H 6.275759 3.322736 2.668796 2.183127 1.097977 29 C 6.099649 3.666673 2.388526 1.547602 2.519598 30 H 5.889661 3.938223 2.674486 2.183089 3.481742 31 H 7.098286 4.509875 3.358044 2.219269 2.766219 32 H 6.308752 3.993043 2.619061 2.177006 2.783841 33 C 5.300749 2.739054 2.433577 1.551869 2.528734 34 H 4.954135 3.005157 2.656110 2.176174 3.481941 35 H 5.019571 2.467746 2.752150 2.195388 2.760220 36 H 6.389492 3.783976 3.391688 2.224416 2.830541 37 Br 3.209876 4.298836 5.597794 6.351863 6.886433 26 27 28 29 30 26 H 0.000000 27 H 1.777076 0.000000 28 H 1.780995 1.771137 0.000000 29 C 2.796022 3.479418 2.763870 0.000000 30 H 3.798556 4.330630 3.779886 1.097382 0.000000 31 H 2.590361 3.784658 3.100743 1.099399 1.779207 32 H 3.172541 3.780699 2.576395 1.096301 1.770949 33 C 2.799145 2.781454 3.486734 2.509258 2.732161 34 H 3.822928 3.764122 4.325217 2.774901 2.544097 35 H 3.107345 2.561283 3.773598 3.477609 3.761244 36 H 2.656246 3.200964 3.832510 2.748139 3.042092 37 Br 7.674448 6.186190 7.451905 7.694751 7.660493 31 32 33 34 35 31 H 0.000000 32 H 1.778998 0.000000 33 C 2.798884 3.469668 0.000000 34 H 3.195402 3.757196 1.097265 0.000000 35 H 3.794655 4.330874 1.097095 1.770253 0.000000 36 H 2.586291 3.778909 1.099272 1.780193 1.774942 37 Br 8.446227 8.192918 5.899536 5.754492 5.090335 36 37 36 H 0.000000 37 Br 6.796028 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.773743 0.124813 -0.644400 2 6 0 0.009699 -1.018642 -0.040968 3 6 0 1.186261 -1.448466 -0.752469 4 1 0 1.735334 -2.266148 -0.277614 5 1 0 1.011816 -1.660843 -1.813478 6 1 0 0.115877 -0.960721 1.041054 7 6 0 -1.953202 0.661158 0.169551 8 1 0 -1.639604 0.793381 1.216086 9 6 0 -2.491106 1.992777 -0.370387 10 1 0 -1.686262 2.743034 -0.361115 11 1 0 -2.775960 1.867123 -1.425979 12 6 0 -3.694897 2.533255 0.411478 13 1 0 -3.438710 2.586484 1.479419 14 6 0 -4.157700 3.911940 -0.071984 15 1 0 -3.366019 4.661099 0.053383 16 1 0 -4.424670 3.889113 -1.136103 17 1 0 -5.036571 4.258637 0.484138 18 1 0 -4.527398 1.819542 0.333547 19 1 0 -2.751499 -0.090052 0.177242 20 1 0 -0.014422 0.915623 -0.765893 21 1 0 -1.098757 -0.147057 -1.657112 22 1 0 1.919419 -0.406154 -0.757964 23 8 0 2.611625 0.827988 -0.873631 24 6 0 3.621569 0.910754 0.075947 25 6 0 4.768604 -0.079745 -0.261609 26 1 0 5.605361 -0.032163 0.450412 27 1 0 4.385490 -1.107579 -0.266103 28 1 0 5.158492 0.133526 -1.265630 29 6 0 4.190828 2.349852 0.072466 30 1 0 3.408558 3.065287 0.356111 31 1 0 5.037311 2.475790 0.762600 32 1 0 4.529644 2.610305 -0.937109 33 6 0 3.090792 0.605431 1.501903 34 1 0 2.240201 1.263365 1.720094 35 1 0 2.734583 -0.429914 1.571137 36 1 0 3.850111 0.753015 2.282962 37 35 0 -1.561370 -2.760496 0.148223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4126415 0.2589855 0.1684416 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1108.0048689846 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.012844 -0.000519 -0.006781 Ang= -1.67 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21274707. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1023. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1733 926. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2654. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2661 2385. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -3080.64427698 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0068 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 0.000455985 -0.000026088 0.000128786 2 6 0.000657610 -0.000459489 -0.000334871 3 6 0.000162111 -0.000705428 -0.000065511 4 1 -0.000168347 -0.000039081 0.000071028 5 1 0.000128790 0.000079265 -0.000039063 6 1 0.000246954 0.000258808 -0.000416471 7 6 -0.000406027 -0.000047711 -0.000050146 8 1 -0.000111737 -0.000050865 -0.000391497 9 6 0.000414034 -0.000409698 0.000169548 10 1 -0.000121301 0.000137960 0.000234679 11 1 0.000142867 0.000168507 -0.000290195 12 6 -0.000156133 -0.000056461 -0.000006262 13 1 -0.000024146 0.000100243 -0.000231463 14 6 0.000000585 -0.000219659 0.000043414 15 1 0.000061847 -0.000021546 0.000016290 16 1 -0.000064223 -0.000060024 0.000028139 17 1 -0.000051417 0.000092757 0.000013129 18 1 -0.000016792 0.000110843 0.000257027 19 1 -0.000773824 0.000175634 0.000166340 20 1 -0.000597562 0.000233970 0.000173249 21 1 0.000370710 0.000230819 -0.000229105 22 1 -0.000029625 0.000307548 -0.000181157 23 8 0.000011131 -0.000862173 0.000967565 24 6 0.000109708 -0.000440593 -0.000087530 25 6 -0.000494865 0.000527389 -0.000479949 26 1 0.000149882 0.000053152 -0.000021441 27 1 -0.000148759 0.000039759 0.000244986 28 1 -0.000351449 0.000250357 0.000032245 29 6 0.000395662 0.000156751 -0.000294592 30 1 -0.000051650 -0.000255023 -0.000165496 31 1 -0.000240924 0.000061447 0.000058345 32 1 0.000604023 -0.000052415 -0.000204361 33 6 -0.000229008 -0.000161529 0.000573800 34 1 -0.000303982 0.000659166 0.000152906 35 1 0.000183985 0.000313925 0.000037363 36 1 0.000093799 0.000059920 0.000085802 37 35 0.000152086 -0.000150436 0.000034469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967565 RMS 0.000291827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005520407 RMS 0.000543414 Search for a saddle point. Step number 33 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 22 23 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03776 0.00075 0.00192 0.00265 0.00347 Eigenvalues --- 0.00352 0.00432 0.00474 0.00498 0.00570 Eigenvalues --- 0.00844 0.01182 0.01456 0.01722 0.02426 Eigenvalues --- 0.02934 0.03415 0.03433 0.03759 0.03990 Eigenvalues --- 0.04201 0.04259 0.04341 0.04365 0.04400 Eigenvalues --- 0.04497 0.04548 0.04588 0.04679 0.04697 Eigenvalues --- 0.04742 0.04770 0.04893 0.04907 0.04940 Eigenvalues --- 0.05302 0.05579 0.05882 0.06297 0.06535 Eigenvalues --- 0.06809 0.07102 0.07243 0.07686 0.08131 Eigenvalues --- 0.08523 0.09652 0.09781 0.10377 0.11013 Eigenvalues --- 0.11534 0.11673 0.11945 0.11968 0.12227 Eigenvalues --- 0.12450 0.12889 0.13182 0.13338 0.13803 Eigenvalues --- 0.13937 0.14310 0.14345 0.14780 0.15154 Eigenvalues --- 0.17044 0.17602 0.18019 0.19230 0.19877 Eigenvalues --- 0.22406 0.24200 0.24429 0.24983 0.25900 Eigenvalues --- 0.27429 0.31633 0.32452 0.32743 0.32828 Eigenvalues --- 0.33006 0.33039 0.33106 0.33271 0.33336 Eigenvalues --- 0.33391 0.33741 0.33913 0.34001 0.34032 Eigenvalues --- 0.34159 0.34226 0.34251 0.34356 0.34680 Eigenvalues --- 0.34805 0.34816 0.35192 0.35237 0.35410 Eigenvalues --- 0.35497 0.36405 0.39027 0.39558 0.40434 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71000 0.45217 0.39513 0.11864 -0.11737 A70 A44 D22 A18 D26 1 0.10336 -0.09175 -0.08386 -0.07740 0.07674 RFO step: Lambda0=2.848795316D-08 Lambda=-9.40810347D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07871805 RMS(Int)= 0.00220716 Iteration 2 RMS(Cart)= 0.00360659 RMS(Int)= 0.00018932 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00018930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85680 0.00016 0.00000 -0.00070 -0.00054 2.85626 R2 2.89153 0.00080 0.00000 0.00278 0.00255 2.89408 R3 2.08445 -0.00018 0.00000 -0.00060 -0.00060 2.08386 R4 2.07451 0.00006 0.00000 0.00019 0.00019 2.07470 R5 2.72231 0.00012 0.00000 -0.00013 -0.00013 2.72218 R6 2.05746 -0.00015 0.00000 0.00035 0.00035 2.05781 R7 4.44713 0.00013 0.00000 -0.00009 -0.00003 4.44710 R8 2.06627 0.00006 0.00000 0.00020 0.00020 2.06646 R9 2.07119 0.00004 0.00000 -0.00009 -0.00009 2.07110 R10 2.40817 -0.00002 0.00000 -0.00072 -0.00072 2.40745 R11 2.07961 -0.00009 0.00000 -0.00013 -0.00013 2.07948 R12 2.89941 -0.00019 0.00000 -0.00054 -0.00054 2.89887 R13 2.07152 0.00020 0.00000 0.00073 0.00068 2.07220 R14 2.07934 -0.00001 0.00000 -0.00002 -0.00002 2.07932 R15 2.07973 0.00005 0.00000 0.00006 0.00006 2.07979 R16 2.89846 0.00019 0.00000 0.00055 0.00055 2.89901 R17 2.07781 0.00000 0.00000 -0.00005 -0.00005 2.07776 R18 2.89609 -0.00009 0.00000 -0.00051 -0.00051 2.89558 R19 2.07742 -0.00003 0.00000 0.00007 0.00007 2.07749 R20 2.07329 0.00000 0.00000 0.00012 0.00012 2.07341 R21 2.07366 -0.00001 0.00000 -0.00013 -0.00013 2.07353 R22 2.07172 0.00003 0.00000 0.00009 0.00009 2.07180 R23 5.52515 0.00000 0.00000 -0.05364 -0.05363 5.47153 R24 2.68290 -0.00046 0.00000 -0.00779 -0.00779 2.67511 R25 2.62430 0.00106 0.00000 -0.00227 -0.00227 2.62203 R26 2.93408 -0.00062 0.00000 -0.00166 -0.00166 2.93242 R27 2.92454 0.00047 0.00000 0.00281 0.00281 2.92736 R28 2.93261 0.00066 0.00000 0.00112 0.00112 2.93372 R29 2.07818 0.00003 0.00000 -0.00008 -0.00008 2.07810 R30 2.07288 0.00018 0.00000 0.00115 0.00115 2.07403 R31 2.07488 -0.00037 0.00000 -0.00093 -0.00093 2.07394 R32 2.07375 0.00016 0.00000 0.00036 0.00036 2.07411 R33 2.07756 0.00008 0.00000 0.00032 0.00032 2.07788 R34 2.07171 0.00064 0.00000 0.00202 0.00202 2.07373 R35 2.07353 -0.00001 0.00000 0.00010 0.00010 2.07363 R36 2.07321 -0.00021 0.00000 0.00009 0.00009 2.07330 R37 2.07732 0.00007 0.00000 0.00034 0.00034 2.07767 A1 2.04009 -0.00003 0.00000 -0.00173 -0.00246 2.03763 A2 1.80235 0.00003 0.00000 0.00017 0.00012 1.80247 A3 1.91170 0.00002 0.00000 0.00084 0.00134 1.91304 A4 1.91549 -0.00010 0.00000 -0.00314 -0.00265 1.91285 A5 1.92764 0.00004 0.00000 0.00322 0.00314 1.93079 A6 1.85433 0.00004 0.00000 0.00053 0.00043 1.85476 A7 2.03957 0.00115 0.00000 0.00931 0.00922 2.04879 A8 1.98995 -0.00055 0.00000 -0.00559 -0.00558 1.98437 A9 1.81931 -0.00014 0.00000 0.00215 0.00220 1.82151 A10 2.01204 -0.00042 0.00000 -0.00472 -0.00465 2.00739 A11 1.94347 -0.00057 0.00000 -0.00773 -0.00745 1.93602 A12 1.59538 0.00029 0.00000 0.00572 0.00540 1.60079 A13 2.00288 -0.00051 0.00000 -0.00433 -0.00441 1.99846 A14 1.98881 0.00035 0.00000 0.00308 0.00305 1.99185 A15 1.80079 0.00020 0.00000 0.00097 0.00093 1.80172 A16 1.93417 0.00010 0.00000 0.00065 0.00075 1.93491 A17 1.90141 0.00016 0.00000 0.00324 0.00328 1.90469 A18 1.81923 -0.00026 0.00000 -0.00343 -0.00339 1.81584 A19 1.90533 0.00010 0.00000 0.00011 -0.00003 1.90530 A20 1.96845 0.00003 0.00000 0.00001 0.00071 1.96916 A21 1.90167 0.00012 0.00000 0.00476 0.00393 1.90560 A22 1.90740 -0.00008 0.00000 -0.00079 -0.00099 1.90642 A23 1.85791 -0.00003 0.00000 -0.00173 -0.00135 1.85656 A24 1.91975 -0.00016 0.00000 -0.00244 -0.00239 1.91736 A25 1.90961 0.00012 0.00000 0.00133 0.00133 1.91094 A26 1.90624 0.00021 0.00000 0.00141 0.00141 1.90764 A27 1.98405 -0.00052 0.00000 -0.00385 -0.00385 1.98021 A28 1.84965 -0.00010 0.00000 0.00024 0.00024 1.84988 A29 1.90658 0.00015 0.00000 -0.00014 -0.00014 1.90644 A30 1.90289 0.00016 0.00000 0.00129 0.00129 1.90419 A31 1.90636 -0.00000 0.00000 -0.00032 -0.00032 1.90604 A32 1.97491 0.00014 0.00000 0.00128 0.00128 1.97619 A33 1.90650 -0.00007 0.00000 -0.00097 -0.00097 1.90554 A34 1.91050 -0.00008 0.00000 -0.00033 -0.00033 1.91017 A35 1.85118 0.00001 0.00000 -0.00014 -0.00014 1.85104 A36 1.91028 0.00000 0.00000 0.00038 0.00038 1.91066 A37 1.93941 -0.00002 0.00000 0.00010 0.00010 1.93951 A38 1.93978 -0.00002 0.00000 -0.00026 -0.00026 1.93952 A39 1.94610 -0.00001 0.00000 -0.00019 -0.00019 1.94591 A40 1.87608 0.00003 0.00000 0.00024 0.00024 1.87632 A41 1.88028 0.00000 0.00000 -0.00035 -0.00035 1.87994 A42 1.87911 0.00003 0.00000 0.00049 0.00049 1.87960 A43 1.90647 -0.00012 0.00000 0.03517 0.03427 1.94074 A44 1.92909 0.00552 0.00000 0.05876 0.05876 1.98786 A45 1.92899 0.00067 0.00000 0.00627 0.00627 1.93526 A46 1.89799 -0.00111 0.00000 -0.00555 -0.00555 1.89244 A47 1.94748 0.00095 0.00000 0.00549 0.00551 1.95299 A48 1.89757 0.00008 0.00000 -0.00288 -0.00288 1.89469 A49 1.90385 -0.00117 0.00000 -0.00769 -0.00769 1.89615 A50 1.88686 0.00056 0.00000 0.00415 0.00413 1.89099 A51 1.97550 0.00008 0.00000 -0.00109 -0.00109 1.97441 A52 1.91838 0.00008 0.00000 0.00281 0.00281 1.92119 A53 1.91476 -0.00011 0.00000 -0.00014 -0.00014 1.91462 A54 1.88488 -0.00009 0.00000 -0.00139 -0.00139 1.88349 A55 1.88963 -0.00010 0.00000 -0.00157 -0.00157 1.88806 A56 1.87788 0.00014 0.00000 0.00144 0.00143 1.87932 A57 1.92138 -0.00021 0.00000 -0.00418 -0.00418 1.91720 A58 1.96961 -0.00007 0.00000 0.00127 0.00127 1.97087 A59 1.91417 0.00005 0.00000 0.00061 0.00060 1.91478 A60 1.88802 0.00013 0.00000 0.00086 0.00086 1.88888 A61 1.87911 0.00003 0.00000 0.00030 0.00030 1.87941 A62 1.88905 0.00008 0.00000 0.00119 0.00119 1.89024 A63 1.90697 0.00078 0.00000 0.00780 0.00781 1.91478 A64 1.93340 -0.00008 0.00000 -0.00365 -0.00366 1.92974 A65 1.97165 -0.00036 0.00000 -0.00328 -0.00329 1.96837 A66 1.87719 0.00002 0.00000 0.00352 0.00352 1.88071 A67 1.88985 -0.00035 0.00000 -0.00317 -0.00316 1.88669 A68 1.88193 -0.00002 0.00000 -0.00101 -0.00103 1.88090 A69 1.15547 0.00024 0.00000 -0.00377 -0.00433 1.15114 A70 3.05966 -0.00092 0.00000 -0.00982 -0.00985 3.04981 A71 3.24405 0.00286 0.00000 0.05131 0.05128 3.29532 D1 -3.05276 -0.00022 0.00000 0.00037 0.00010 -3.05266 D2 -0.63433 -0.00018 0.00000 -0.00303 -0.00332 -0.63765 D3 1.07777 -0.00011 0.00000 0.00275 0.00211 1.07988 D4 -0.94815 -0.00034 0.00000 -0.00446 -0.00455 -0.95269 D5 1.47028 -0.00031 0.00000 -0.00786 -0.00797 1.46232 D6 -3.10080 -0.00023 0.00000 -0.00207 -0.00254 -3.10334 D7 1.02178 -0.00027 0.00000 -0.00343 -0.00345 1.01833 D8 -2.84298 -0.00023 0.00000 -0.00684 -0.00687 -2.84985 D9 -1.13088 -0.00015 0.00000 -0.00105 -0.00144 -1.13232 D10 0.80339 0.00013 0.00000 0.06943 0.06911 0.87250 D11 2.92722 0.00013 0.00000 0.06851 0.06831 2.99552 D12 -1.21900 0.00004 0.00000 0.06881 0.06856 -1.15044 D13 -1.24028 0.00018 0.00000 0.07273 0.07256 -1.16772 D14 0.88355 0.00018 0.00000 0.07181 0.07175 0.95530 D15 3.02051 0.00009 0.00000 0.07211 0.07201 3.09252 D16 3.00415 0.00017 0.00000 0.07207 0.07176 3.07591 D17 -1.15521 0.00016 0.00000 0.07114 0.07096 -1.08425 D18 0.98175 0.00007 0.00000 0.07144 0.07121 1.05297 D19 3.12514 -0.00011 0.00000 0.00870 0.00861 3.13375 D20 -0.90169 -0.00012 0.00000 0.00849 0.00841 -0.89328 D21 1.05925 -0.00016 0.00000 0.00636 0.00629 1.06554 D22 0.71574 -0.00009 0.00000 0.01240 0.01235 0.72809 D23 2.97210 -0.00011 0.00000 0.01219 0.01215 2.98425 D24 -1.35015 -0.00015 0.00000 0.01005 0.01003 -1.34012 D25 -1.07056 0.00009 0.00000 0.01223 0.01233 -1.05823 D26 1.18580 0.00008 0.00000 0.01201 0.01213 1.19793 D27 -3.13644 0.00003 0.00000 0.00988 0.01001 -3.12643 D28 -0.45001 -0.00007 0.00000 -0.02601 -0.02608 -0.47610 D29 -2.66389 -0.00105 0.00000 -0.03425 -0.03440 -2.69829 D30 1.56114 -0.00059 0.00000 -0.02985 -0.02998 1.53116 D31 1.74635 -0.00005 0.00000 -0.03358 -0.03353 1.71282 D32 -0.40727 -0.00029 0.00000 -0.04316 -0.04333 -0.45060 D33 -2.48035 -0.00017 0.00000 -0.03854 -0.03842 -2.51877 D34 -1.02814 -0.00006 0.00000 0.01313 0.01290 -1.01525 D35 0.98928 0.00001 0.00000 0.01494 0.01471 1.00398 D36 3.11853 0.00002 0.00000 0.01500 0.01477 3.13330 D37 1.09451 0.00004 0.00000 0.01272 0.01264 1.10715 D38 3.11193 0.00011 0.00000 0.01453 0.01445 3.12638 D39 -1.04200 0.00012 0.00000 0.01459 0.01451 -1.02749 D40 3.12825 -0.00012 0.00000 0.00877 0.00908 3.13733 D41 -1.13751 -0.00005 0.00000 0.01058 0.01089 -1.12663 D42 0.99174 -0.00005 0.00000 0.01064 0.01095 1.00269 D43 0.58150 -0.00011 0.00000 -0.06578 -0.06660 0.51490 D44 -1.47113 -0.00028 0.00000 -0.06741 -0.06785 -1.53899 D45 2.74754 -0.00009 0.00000 -0.06418 -0.06465 2.68289 D46 0.93468 0.00013 0.00000 0.05636 0.05636 0.99104 D47 3.06757 0.00012 0.00000 0.05658 0.05658 3.12415 D48 -1.08292 0.00016 0.00000 0.05724 0.05724 -1.02568 D49 -1.20350 0.00022 0.00000 0.05741 0.05741 -1.14609 D50 0.92939 0.00021 0.00000 0.05763 0.05763 0.98701 D51 3.06208 0.00025 0.00000 0.05829 0.05829 3.12037 D52 3.06579 0.00017 0.00000 0.05650 0.05650 3.12228 D53 -1.08451 0.00015 0.00000 0.05671 0.05671 -1.02780 D54 1.04818 0.00019 0.00000 0.05738 0.05738 1.10556 D55 -1.07352 0.00004 0.00000 0.02179 0.02179 -1.05173 D56 1.01492 0.00004 0.00000 0.02198 0.02198 1.03690 D57 3.11168 0.00005 0.00000 0.02229 0.02229 3.13397 D58 1.05705 0.00007 0.00000 0.02201 0.02201 1.07907 D59 -3.13770 0.00007 0.00000 0.02221 0.02221 -3.11549 D60 -1.04094 0.00008 0.00000 0.02252 0.02252 -1.01842 D61 3.07908 0.00004 0.00000 0.02188 0.02188 3.10096 D62 -1.11567 0.00004 0.00000 0.02207 0.02207 -1.09360 D63 0.98109 0.00006 0.00000 0.02238 0.02238 1.00347 D64 -0.08148 0.00007 0.00000 0.05985 0.06038 -0.02110 D65 1.22220 -0.00019 0.00000 -0.02448 -0.02446 1.19773 D66 -2.97926 -0.00038 0.00000 -0.02769 -0.02769 -3.00695 D67 -0.89953 0.00018 0.00000 -0.02278 -0.02281 -0.92234 D68 3.11620 -0.00066 0.00000 -0.01387 -0.01388 3.10233 D69 -1.05791 -0.00067 0.00000 -0.01438 -0.01439 -1.07230 D70 1.00363 -0.00052 0.00000 -0.01103 -0.01103 0.99261 D71 1.03422 0.00024 0.00000 -0.00905 -0.00904 1.02518 D72 -3.13990 0.00023 0.00000 -0.00956 -0.00955 3.13374 D73 -1.07835 0.00039 0.00000 -0.00620 -0.00619 -1.08454 D74 -1.01967 0.00018 0.00000 -0.00804 -0.00805 -1.02773 D75 1.08940 0.00017 0.00000 -0.00855 -0.00856 1.08083 D76 -3.13224 0.00033 0.00000 -0.00520 -0.00521 -3.13745 D77 1.08759 0.00009 0.00000 -0.02270 -0.02271 1.06489 D78 -3.08436 0.00006 0.00000 -0.02371 -0.02372 -3.10807 D79 -0.97690 0.00014 0.00000 -0.02091 -0.02092 -0.99782 D80 -3.09433 0.00030 0.00000 -0.02010 -0.02009 -3.11442 D81 -0.98309 0.00026 0.00000 -0.02111 -0.02110 -1.00420 D82 1.12437 0.00035 0.00000 -0.01832 -0.01831 1.10606 D83 -1.02968 -0.00074 0.00000 -0.02855 -0.02855 -1.05823 D84 1.08155 -0.00077 0.00000 -0.02955 -0.02956 1.05200 D85 -3.09417 -0.00068 0.00000 -0.02676 -0.02676 -3.12093 D86 -0.94611 0.00009 0.00000 -0.02211 -0.02212 -0.96824 D87 1.11885 0.00055 0.00000 -0.01515 -0.01516 1.10369 D88 -3.05090 0.00022 0.00000 -0.02138 -0.02139 -3.07229 D89 -3.08234 -0.00058 0.00000 -0.02836 -0.02836 -3.11070 D90 -1.01738 -0.00012 0.00000 -0.02139 -0.02140 -1.03878 D91 1.09605 -0.00045 0.00000 -0.02763 -0.02762 1.06843 D92 1.14021 -0.00035 0.00000 -0.02299 -0.02298 1.11723 D93 -3.07801 0.00011 0.00000 -0.01603 -0.01602 -3.09404 D94 -0.96458 -0.00021 0.00000 -0.02226 -0.02225 -0.98683 Item Value Threshold Converged? Maximum Force 0.005520 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.287622 0.001800 NO RMS Displacement 0.079119 0.001200 NO Predicted change in Energy=-5.311864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018137 -0.322033 0.237104 2 6 0 0.106620 -0.085953 1.727396 3 6 0 1.413000 0.157965 2.283238 4 1 0 1.421499 0.330169 3.363086 5 1 0 2.166126 -0.586473 2.000776 6 1 0 -0.685969 0.550812 2.117436 7 6 0 -1.386791 -0.460007 -0.356680 8 1 0 -2.008568 0.380148 -0.012527 9 6 0 -1.384158 -0.491556 -1.890369 10 1 0 -0.917127 0.427230 -2.275639 11 1 0 -0.749958 -1.321964 -2.236031 12 6 0 -2.783733 -0.641107 -2.500497 13 1 0 -3.424532 0.176642 -2.140548 14 6 0 -2.777452 -0.647582 -4.032749 15 1 0 -2.363538 0.287490 -4.430458 16 1 0 -2.165962 -1.471207 -4.422255 17 1 0 -3.789516 -0.763377 -4.438094 18 1 0 -3.240965 -1.570466 -2.131955 19 1 0 -1.855094 -1.371408 0.033814 20 1 0 0.514586 0.565301 -0.189730 21 1 0 0.640215 -1.184160 -0.036951 22 1 0 1.789480 1.219635 1.688169 23 8 0 2.247415 2.252280 0.835008 24 6 0 2.117901 3.524681 1.372994 25 6 0 3.091258 3.722857 2.565176 26 1 0 3.047215 4.734010 2.995217 27 1 0 2.860019 3.006075 3.363505 28 1 0 4.121484 3.535035 2.236803 29 6 0 2.467418 4.558946 0.273988 30 1 0 1.772640 4.455700 -0.569388 31 1 0 2.420899 5.597307 0.632723 32 1 0 3.480305 4.369810 -0.103510 33 6 0 0.670908 3.801847 1.862403 34 1 0 -0.036140 3.635787 1.039840 35 1 0 0.402254 3.118530 2.677649 36 1 0 0.534642 4.829868 2.227644 37 35 0 -0.867914 -2.003902 2.681229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511468 0.000000 3 C 2.522440 1.440514 0.000000 4 H 3.488059 2.139520 1.093526 0.000000 5 H 2.791832 2.137012 1.095980 1.802940 0.000000 6 H 2.189354 1.088944 2.141842 2.457997 3.072698 7 C 1.531482 2.591055 3.897420 4.727317 4.265772 8 H 2.159376 2.778238 4.126382 4.812756 4.734534 9 C 2.553685 3.933848 5.066060 6.012132 5.268257 10 H 2.783881 4.163617 5.126924 6.105228 5.368591 11 H 2.776009 4.239128 5.224209 6.228554 5.195674 12 C 3.930234 5.151449 6.413673 7.280725 6.690706 13 H 4.213535 5.243948 6.555299 7.334683 6.999169 14 C 5.113995 6.466264 7.622367 8.560699 7.800392 15 H 5.275417 6.645322 7.704072 8.664159 7.914697 16 H 5.272619 6.700878 7.773468 8.759359 7.797760 17 H 6.045699 7.324756 8.549347 9.445047 8.772685 18 H 4.218148 5.320216 6.643853 7.452950 6.876361 19 H 2.156735 2.892912 4.251979 4.971466 4.544807 20 H 1.102729 2.065416 2.662450 3.674273 2.975313 21 H 1.097884 2.145624 2.789582 3.803136 2.614950 22 H 2.760433 2.130285 1.273966 1.931814 1.871259 23 O 3.457493 3.293432 2.679510 3.281437 3.069876 24 C 4.527302 4.148196 3.558119 3.827577 4.159089 25 C 5.587945 4.910903 3.950253 3.864594 4.443505 26 H 6.507386 5.786753 4.910984 4.708726 5.483865 27 H 5.378381 4.451819 3.372325 3.038062 3.904475 28 H 5.976054 5.430486 4.329278 4.339309 4.567928 29 C 5.461162 5.409330 4.951517 5.340321 5.435799 30 H 5.153197 5.355133 5.170817 5.710312 5.673102 31 H 6.400653 6.233269 5.772911 6.016347 6.338423 32 H 5.840892 5.881138 5.264025 5.707423 5.542547 33 C 4.480412 3.930857 3.742416 3.855903 4.638122 34 H 4.038770 3.787408 3.967529 4.295264 4.858071 35 H 4.235714 3.355457 3.153112 3.046907 4.158900 36 H 5.547171 4.959712 4.754080 4.724726 5.661268 37 Br 3.096371 2.353305 3.167749 3.339795 3.417239 6 7 8 9 10 6 H 0.000000 7 C 2.762998 0.000000 8 H 2.512994 1.100412 0.000000 9 C 4.199584 1.534016 2.162417 0.000000 10 H 4.400888 2.165683 2.512993 1.100327 0.000000 11 H 4.739627 2.163443 3.070057 1.100577 1.757610 12 C 5.210240 2.565190 2.798900 1.534090 2.162435 13 H 5.076432 2.782067 2.564146 2.161529 2.523515 14 C 6.605696 3.934794 4.220141 2.560352 2.775512 15 H 6.764502 4.255403 4.433136 2.831633 2.599015 16 H 7.003321 4.261283 4.785184 2.825134 3.125958 17 H 7.371165 4.745847 4.905615 3.514333 3.787397 18 H 5.393065 2.796906 3.132997 2.161052 3.067843 19 H 3.066475 1.096560 1.758878 2.167579 3.073834 20 H 2.600877 2.166648 2.536136 2.759411 2.533748 21 H 3.067617 2.176092 3.076313 2.830714 3.167588 22 H 2.599893 4.134163 4.245265 5.079969 4.864710 23 O 3.625515 4.688718 4.726160 5.305152 4.798047 24 C 4.154488 5.581431 5.369870 6.248529 5.667285 25 C 4.952755 6.788705 6.620157 7.592266 7.096605 26 H 5.675060 7.607459 7.318714 8.415019 7.876946 27 H 4.489436 6.624869 6.480449 7.605896 7.260662 28 H 5.659632 7.282005 7.251919 7.972394 7.443667 29 C 5.422848 6.359446 6.130162 6.710190 5.918346 30 H 5.339656 5.847343 5.587284 6.015455 5.135631 31 H 6.109346 7.222775 6.874247 7.610434 6.806664 32 H 6.072494 6.861476 6.786266 7.105543 6.292812 33 C 3.532051 5.227030 4.733178 6.061344 5.570752 34 H 3.331750 4.533216 3.949320 5.238152 4.697166 35 H 2.844510 5.021330 4.532973 6.090219 5.789553 36 H 4.451107 6.193013 5.593415 6.996955 6.463003 37 Br 2.622505 3.446989 3.773739 4.842851 5.521175 11 12 13 14 15 11 H 0.000000 12 C 2.160960 0.000000 13 H 3.067293 1.099501 0.000000 14 C 2.791723 1.532278 2.162980 0.000000 15 H 3.163778 2.182568 2.526199 1.097204 0.000000 16 H 2.609007 2.182626 3.083114 1.097267 1.769779 17 H 3.794735 2.186510 2.509096 1.096351 1.771381 18 H 2.505534 1.099360 1.756747 2.163233 3.083016 19 H 2.525068 2.796148 3.096360 4.232210 4.789590 20 H 3.057480 4.204042 4.412867 5.203594 5.132694 21 H 2.605288 4.252927 4.774837 5.285335 5.521883 22 H 5.320509 6.474687 6.552315 7.554619 7.453459 23 O 5.584867 6.694007 6.732993 7.573212 7.269554 24 C 6.688770 7.508911 7.367015 8.402042 8.015158 25 C 7.953411 8.900604 8.784931 9.852670 9.512910 26 H 8.857725 9.648560 9.435528 10.596253 10.207273 27 H 7.944725 8.918542 8.820197 9.991739 9.768424 28 H 8.205341 9.357574 9.347853 10.217479 9.851620 29 C 7.157989 7.893852 7.729789 8.553629 7.982185 30 H 6.520935 7.104024 6.912993 7.664312 7.027788 31 H 8.133904 8.707644 8.440598 9.369531 8.759041 32 H 7.405339 8.372156 8.331203 8.931554 8.338964 33 C 6.713378 7.121045 6.777783 8.151160 7.820400 34 H 5.984994 6.194762 5.793250 7.182840 6.822905 35 H 6.722338 7.148327 6.820118 8.326077 8.135697 36 H 7.708413 7.956036 7.510571 8.953488 8.565219 37 Br 4.965722 5.690155 5.877126 7.110797 7.619938 16 17 18 19 20 16 H 0.000000 17 H 1.771215 0.000000 18 H 2.531987 2.504112 0.000000 19 H 4.468014 4.910157 2.578918 0.000000 20 H 5.408047 6.191871 4.736866 3.068582 0.000000 21 H 5.214203 6.258564 4.427396 2.503325 1.760607 22 H 7.760376 8.519896 6.905316 4.767947 2.362206 23 O 7.809038 8.564130 7.317006 5.532053 2.626534 24 C 8.768996 9.330260 8.183070 6.445912 3.710884 25 C 10.170588 10.794310 9.496282 7.538284 4.919239 26 H 10.986392 11.498532 10.274995 8.371300 5.825481 27 H 10.291968 10.921997 9.400363 7.244411 4.907537 28 H 10.437312 11.207787 9.967840 8.040263 5.264703 29 C 8.937878 9.469955 8.714579 7.342403 4.469652 30 H 8.092304 8.552381 7.993280 6.890536 4.106342 31 H 9.826290 10.234292 9.543433 8.197914 5.443486 32 H 9.200509 9.898914 9.196572 7.838809 4.824646 33 C 8.680429 8.968439 7.753669 6.040446 3.835481 34 H 7.775089 7.965439 6.887398 5.421502 3.353062 35 H 8.835726 9.125454 7.641467 5.678470 3.841023 36 H 9.550810 9.716727 8.615427 6.998539 4.902105 37 Br 7.240730 7.794832 5.383863 2.895407 4.093228 21 22 23 24 25 21 H 0.000000 22 H 3.174126 0.000000 23 O 3.892624 1.415607 0.000000 24 C 5.132707 2.349560 1.387519 0.000000 25 C 6.071037 2.954638 2.422427 1.551772 0.000000 26 H 7.071946 3.954883 3.386025 2.226591 1.099684 27 H 5.835126 2.672858 2.708650 2.186738 1.097531 28 H 6.289673 3.331714 2.668824 2.181884 1.097484 29 C 6.034784 3.689242 2.384084 1.549090 2.517492 30 H 5.777014 3.945753 2.655711 2.181479 3.478694 31 H 7.043265 4.547160 3.355626 2.221618 2.774405 32 H 6.238359 3.999076 2.623884 2.179554 2.773408 33 C 5.335611 2.819464 2.437637 1.552459 2.521553 34 H 4.984859 3.096935 2.677811 2.182482 3.480640 35 H 5.093016 2.551326 2.747787 2.193291 2.758370 36 H 6.427135 3.859978 3.393669 2.222756 2.806365 37 Br 3.214798 4.294078 5.588282 6.418084 6.963066 26 27 28 29 30 26 H 0.000000 27 H 1.776636 0.000000 28 H 1.779547 1.772159 0.000000 29 C 2.787812 3.480037 2.763507 0.000000 30 H 3.795841 4.330295 3.773513 1.097570 0.000000 31 H 2.592090 3.790050 3.117375 1.099567 1.780050 32 H 3.149971 3.776866 2.566130 1.097369 1.772157 33 C 2.792675 2.771059 3.481069 2.514698 2.748626 34 H 3.812698 3.766124 4.327668 2.776068 2.556082 35 H 3.115517 2.554145 3.768354 3.480989 3.769513 36 H 2.628949 3.166035 3.813412 2.761484 3.081563 37 Br 7.799121 6.281947 7.468027 7.745336 7.698409 31 32 33 34 35 31 H 0.000000 32 H 1.780766 0.000000 33 C 2.792537 3.475645 0.000000 34 H 3.170228 3.769804 1.097316 0.000000 35 H 3.794863 4.333006 1.097143 1.772614 0.000000 36 H 2.586639 3.784556 1.099453 1.778342 1.774460 37 Br 8.531767 8.202803 6.061779 5.932293 5.277561 36 37 36 H 0.000000 37 Br 6.990945 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.747566 0.139993 -0.610408 2 6 0 -0.014299 -1.043552 -0.022125 3 6 0 1.147983 -1.520118 -0.727154 4 1 0 1.646158 -2.372263 -0.256547 5 1 0 0.979533 -1.706849 -1.793891 6 1 0 0.090045 -0.999469 1.060911 7 6 0 -1.907382 0.710103 0.211321 8 1 0 -1.569252 0.878842 1.244811 9 6 0 -2.453855 2.023694 -0.362309 10 1 0 -1.644726 2.767784 -0.410888 11 1 0 -2.777958 1.859960 -1.401259 12 6 0 -3.624270 2.601818 0.443504 13 1 0 -3.308338 2.747533 1.486508 14 6 0 -4.150121 3.926154 -0.119958 15 1 0 -3.366059 4.693679 -0.123109 16 1 0 -4.498272 3.805743 -1.153538 17 1 0 -4.989650 4.309377 0.471916 18 1 0 -4.440697 1.866177 0.473031 19 1 0 -2.710225 -0.034776 0.266480 20 1 0 0.042827 0.902085 -0.712904 21 1 0 -1.077179 -0.100317 -1.629700 22 1 0 1.931946 -0.516093 -0.709170 23 8 0 2.656479 0.690238 -0.863318 24 6 0 3.670213 0.860034 0.068734 25 6 0 4.814556 -0.161331 -0.166404 26 1 0 5.656962 -0.033737 0.528849 27 1 0 4.435168 -1.184929 -0.052885 28 1 0 5.196974 -0.059274 -1.190031 29 6 0 4.245459 2.289752 -0.088366 30 1 0 3.458518 3.030973 0.101302 31 1 0 5.081346 2.492724 0.596575 32 1 0 4.599519 2.435262 -1.116804 33 6 0 3.152293 0.698816 1.523347 34 1 0 2.320144 1.392232 1.698860 35 1 0 2.779750 -0.319735 1.689150 36 1 0 3.928228 0.898941 2.276122 37 35 0 -1.651847 -2.726513 0.133190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4154850 0.2545134 0.1669332 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.3139119442 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999944 0.006417 -0.000621 0.008449 Ang= 1.22 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21708300. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 431. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2682 2681. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 431. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-14 for 1756 1734. Error on total polarization charges = 0.01108 SCF Done: E(RB3LYP) = -3080.64477727 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0068 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 -0.000054419 -0.000039723 -0.000062283 2 6 0.000065045 -0.000068310 0.000198202 3 6 -0.000170861 -0.000015699 -0.000054736 4 1 0.000046912 -0.000022049 -0.000043386 5 1 -0.000009497 -0.000014387 -0.000003781 6 1 -0.000041202 -0.000113757 0.000023463 7 6 0.000064736 -0.000205091 0.000009654 8 1 0.000028310 0.000088365 -0.000122672 9 6 0.000072083 -0.000116646 0.000043821 10 1 -0.000047881 0.000052804 0.000049846 11 1 0.000016430 0.000034486 -0.000064716 12 6 0.000012284 -0.000024727 -0.000016875 13 1 0.000008977 0.000028582 -0.000054850 14 6 0.000013260 -0.000067051 -0.000001356 15 1 0.000009121 -0.000010001 -0.000007082 16 1 -0.000028767 -0.000009259 -0.000006327 17 1 -0.000004350 0.000025422 0.000007109 18 1 -0.000005498 0.000024851 0.000062731 19 1 -0.000081582 0.000173827 0.000223194 20 1 0.000180621 -0.000091824 0.000081531 21 1 0.000037922 0.000057559 -0.000124691 22 1 -0.000082027 0.000234124 -0.000205754 23 8 0.000086269 -0.000013489 0.000376394 24 6 -0.000050816 -0.000093275 -0.000169264 25 6 -0.000005170 0.000229362 -0.000017631 26 1 0.000014646 0.000005760 -0.000020336 27 1 0.000044150 0.000071225 0.000036347 28 1 0.000006731 -0.000056694 0.000011642 29 6 -0.000064036 0.000090556 0.000028859 30 1 0.000128912 -0.000060623 -0.000140181 31 1 -0.000069411 -0.000003069 -0.000020476 32 1 0.000025050 0.000106802 0.000107548 33 6 -0.000014317 0.000041274 -0.000216805 34 1 -0.000157661 0.000063566 -0.000006007 35 1 0.000005973 -0.000137870 -0.000006254 36 1 0.000022586 -0.000036074 0.000130139 37 35 -0.000002520 -0.000128946 -0.000025019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376394 RMS 0.000092860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400148 RMS 0.000103808 Search for a saddle point. Step number 34 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 13 14 16 19 20 21 22 23 29 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03777 -0.00067 0.00119 0.00275 0.00311 Eigenvalues --- 0.00350 0.00404 0.00419 0.00462 0.00537 Eigenvalues --- 0.00868 0.01157 0.01454 0.01727 0.02424 Eigenvalues --- 0.02933 0.03383 0.03437 0.03768 0.03991 Eigenvalues --- 0.04202 0.04260 0.04342 0.04366 0.04399 Eigenvalues --- 0.04506 0.04549 0.04589 0.04680 0.04701 Eigenvalues --- 0.04739 0.04766 0.04894 0.04907 0.04940 Eigenvalues --- 0.05307 0.05580 0.05868 0.06263 0.06505 Eigenvalues --- 0.06809 0.07102 0.07242 0.07647 0.08116 Eigenvalues --- 0.08535 0.09578 0.09769 0.10377 0.11014 Eigenvalues --- 0.11512 0.11660 0.11944 0.11967 0.12224 Eigenvalues --- 0.12449 0.12871 0.13176 0.13338 0.13803 Eigenvalues --- 0.13958 0.14306 0.14342 0.14776 0.15154 Eigenvalues --- 0.17044 0.17588 0.18001 0.19284 0.19823 Eigenvalues --- 0.22409 0.24199 0.24427 0.24984 0.25899 Eigenvalues --- 0.27461 0.31646 0.32522 0.32742 0.32828 Eigenvalues --- 0.33006 0.33039 0.33106 0.33271 0.33337 Eigenvalues --- 0.33390 0.33745 0.33913 0.34000 0.34034 Eigenvalues --- 0.34159 0.34226 0.34251 0.34356 0.34681 Eigenvalues --- 0.34806 0.34817 0.35192 0.35238 0.35411 Eigenvalues --- 0.35498 0.36409 0.39024 0.39561 0.40423 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 D20 1 0.71042 -0.45179 -0.39521 0.11735 -0.11729 A70 A44 D22 A18 D26 1 -0.10269 0.09136 0.08452 0.07742 -0.07638 RFO step: Lambda0=4.324465824D-07 Lambda=-1.10757284D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.23798163 RMS(Int)= 0.02562235 Iteration 2 RMS(Cart)= 0.11292278 RMS(Int)= 0.00373448 Iteration 3 RMS(Cart)= 0.00576845 RMS(Int)= 0.00170961 Iteration 4 RMS(Cart)= 0.00001088 RMS(Int)= 0.00170960 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00170960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85626 0.00010 0.00000 0.00446 0.00423 2.86049 R2 2.89408 0.00003 0.00000 -0.00068 -0.00230 2.89178 R3 2.08386 -0.00003 0.00000 -0.00036 -0.00036 2.08349 R4 2.07470 0.00000 0.00000 -0.00067 -0.00067 2.07403 R5 2.72218 -0.00013 0.00000 0.00090 0.00090 2.72308 R6 2.05781 -0.00002 0.00000 -0.00040 -0.00040 2.05741 R7 4.44710 0.00011 0.00000 -0.01664 -0.01621 4.43089 R8 2.06646 -0.00005 0.00000 -0.00011 -0.00011 2.06636 R9 2.07110 0.00001 0.00000 0.00056 0.00056 2.07166 R10 2.40745 0.00032 0.00000 -0.00727 -0.00727 2.40018 R11 2.07948 0.00002 0.00000 0.00054 0.00054 2.08002 R12 2.89887 -0.00001 0.00000 -0.00081 -0.00081 2.89806 R13 2.07220 -0.00004 0.00000 0.00056 -0.00011 2.07208 R14 2.07932 0.00001 0.00000 0.00032 0.00032 2.07964 R15 2.07979 -0.00001 0.00000 -0.00033 -0.00033 2.07946 R16 2.89901 0.00005 0.00000 0.00068 0.00068 2.89969 R17 2.07776 0.00001 0.00000 -0.00002 -0.00002 2.07774 R18 2.89558 0.00001 0.00000 -0.00016 -0.00016 2.89543 R19 2.07749 -0.00001 0.00000 0.00007 0.00007 2.07756 R20 2.07341 0.00001 0.00000 0.00013 0.00013 2.07355 R21 2.07353 -0.00002 0.00000 -0.00026 -0.00026 2.07327 R22 2.07180 0.00001 0.00000 0.00003 0.00003 2.07183 R23 5.47153 -0.00010 0.00000 -0.02861 -0.02772 5.44381 R24 2.67511 0.00005 0.00000 0.02102 0.02102 2.69613 R25 2.62203 -0.00001 0.00000 -0.00153 -0.00153 2.62051 R26 2.93242 0.00010 0.00000 0.00322 0.00322 2.93564 R27 2.92736 0.00010 0.00000 0.00071 0.00071 2.92807 R28 2.93372 0.00005 0.00000 -0.00099 -0.00099 2.93273 R29 2.07810 -0.00002 0.00000 -0.00042 -0.00042 2.07768 R30 2.07403 -0.00002 0.00000 -0.00052 -0.00052 2.07351 R31 2.07394 0.00003 0.00000 0.00089 0.00089 2.07484 R32 2.07411 0.00002 0.00000 0.00008 0.00008 2.07419 R33 2.07788 -0.00002 0.00000 -0.00035 -0.00035 2.07753 R34 2.07373 -0.00002 0.00000 -0.00019 -0.00019 2.07353 R35 2.07363 0.00009 0.00000 0.00083 0.00083 2.07445 R36 2.07330 0.00008 0.00000 0.00058 0.00058 2.07388 R37 2.07767 0.00000 0.00000 0.00018 0.00018 2.07785 A1 2.03763 -0.00020 0.00000 -0.01793 -0.02495 2.01268 A2 1.80247 0.00001 0.00000 0.01484 0.01626 1.81873 A3 1.91304 0.00010 0.00000 0.00004 0.00313 1.91617 A4 1.91285 0.00006 0.00000 0.00240 0.00637 1.91922 A5 1.93079 0.00013 0.00000 0.00409 0.00417 1.93496 A6 1.85476 -0.00010 0.00000 -0.00157 -0.00260 1.85216 A7 2.04879 0.00004 0.00000 0.00106 0.00210 2.05089 A8 1.98437 0.00003 0.00000 0.00321 0.00274 1.98711 A9 1.82151 0.00002 0.00000 -0.00919 -0.01196 1.80955 A10 2.00739 -0.00013 0.00000 -0.00315 -0.00335 2.00404 A11 1.93602 0.00006 0.00000 0.00808 0.01148 1.94750 A12 1.60079 -0.00001 0.00000 -0.00060 -0.00213 1.59866 A13 1.99846 -0.00020 0.00000 -0.00245 -0.00234 1.99613 A14 1.99185 0.00016 0.00000 -0.00001 0.00031 1.99216 A15 1.80172 0.00007 0.00000 0.02068 0.02075 1.82247 A16 1.93491 0.00002 0.00000 -0.00300 -0.00334 1.93157 A17 1.90469 0.00001 0.00000 -0.00640 -0.00652 1.89817 A18 1.81584 -0.00003 0.00000 -0.00816 -0.00833 1.80751 A19 1.90530 -0.00006 0.00000 -0.00633 -0.00569 1.89962 A20 1.96916 0.00014 0.00000 0.00693 0.01107 1.98023 A21 1.90560 0.00002 0.00000 -0.00039 -0.00844 1.89717 A22 1.90642 -0.00011 0.00000 -0.00281 -0.00461 1.90180 A23 1.85656 0.00003 0.00000 0.00210 0.00431 1.86087 A24 1.91736 -0.00002 0.00000 0.00017 0.00294 1.92030 A25 1.91094 0.00004 0.00000 0.00051 0.00050 1.91144 A26 1.90764 0.00008 0.00000 0.00134 0.00134 1.90898 A27 1.98021 -0.00017 0.00000 -0.00264 -0.00264 1.97756 A28 1.84988 -0.00002 0.00000 0.00137 0.00137 1.85126 A29 1.90644 -0.00000 0.00000 -0.00282 -0.00282 1.90361 A30 1.90419 0.00008 0.00000 0.00253 0.00253 1.90672 A31 1.90604 -0.00005 0.00000 -0.00214 -0.00214 1.90390 A32 1.97619 0.00014 0.00000 0.00222 0.00222 1.97841 A33 1.90554 -0.00003 0.00000 0.00030 0.00030 1.90583 A34 1.91017 -0.00006 0.00000 -0.00073 -0.00072 1.90945 A35 1.85104 0.00002 0.00000 -0.00016 -0.00016 1.85089 A36 1.91066 -0.00002 0.00000 0.00035 0.00035 1.91101 A37 1.93951 0.00000 0.00000 0.00011 0.00011 1.93961 A38 1.93952 0.00003 0.00000 0.00088 0.00088 1.94041 A39 1.94591 -0.00003 0.00000 -0.00098 -0.00098 1.94493 A40 1.87632 -0.00000 0.00000 0.00044 0.00044 1.87676 A41 1.87994 -0.00001 0.00000 -0.00067 -0.00067 1.87926 A42 1.87960 0.00000 0.00000 0.00023 0.00023 1.87983 A43 1.94074 0.00008 0.00000 0.07677 0.06290 2.00364 A44 1.98786 0.00040 0.00000 -0.01185 -0.01185 1.97601 A45 1.93526 0.00017 0.00000 0.00577 0.00578 1.94104 A46 1.89244 0.00007 0.00000 0.00647 0.00647 1.89891 A47 1.95299 -0.00021 0.00000 -0.00799 -0.00799 1.94500 A48 1.89469 -0.00025 0.00000 -0.00538 -0.00539 1.88930 A49 1.89615 0.00006 0.00000 0.00064 0.00064 1.89679 A50 1.89099 0.00015 0.00000 0.00037 0.00037 1.89136 A51 1.97441 -0.00000 0.00000 -0.00044 -0.00044 1.97397 A52 1.92119 0.00011 0.00000 0.00461 0.00461 1.92580 A53 1.91462 -0.00002 0.00000 -0.00210 -0.00210 1.91252 A54 1.88349 -0.00005 0.00000 -0.00102 -0.00102 1.88246 A55 1.88806 0.00001 0.00000 0.00186 0.00186 1.88992 A56 1.87932 -0.00006 0.00000 -0.00309 -0.00308 1.87623 A57 1.91720 0.00014 0.00000 0.00190 0.00189 1.91909 A58 1.97087 -0.00002 0.00000 -0.00163 -0.00163 1.96925 A59 1.91478 -0.00004 0.00000 0.00354 0.00354 1.91831 A60 1.88888 -0.00001 0.00000 0.00091 0.00091 1.88979 A61 1.87941 -0.00006 0.00000 -0.00179 -0.00179 1.87761 A62 1.89024 -0.00002 0.00000 -0.00306 -0.00305 1.88719 A63 1.91478 0.00021 0.00000 0.00207 0.00206 1.91683 A64 1.92974 -0.00015 0.00000 -0.00632 -0.00632 1.92342 A65 1.96837 -0.00001 0.00000 0.00393 0.00393 1.97229 A66 1.88071 -0.00004 0.00000 -0.00180 -0.00181 1.87891 A67 1.88669 -0.00005 0.00000 0.00189 0.00187 1.88856 A68 1.88090 0.00003 0.00000 0.00012 0.00012 1.88102 A69 1.15114 -0.00006 0.00000 -0.03328 -0.04048 1.11067 A70 3.04981 0.00032 0.00000 0.07506 0.07518 3.12499 A71 3.29532 0.00030 0.00000 0.03672 0.03675 3.33207 D1 -3.05266 0.00025 0.00000 0.11534 0.11300 -2.93966 D2 -0.63765 0.00012 0.00000 0.11547 0.11349 -0.52416 D3 1.07988 0.00013 0.00000 0.11139 0.10618 1.18606 D4 -0.95269 0.00021 0.00000 0.11888 0.11828 -0.83442 D5 1.46232 0.00009 0.00000 0.11901 0.11877 1.58108 D6 -3.10334 0.00009 0.00000 0.11494 0.11146 -2.99188 D7 1.01833 0.00014 0.00000 0.12433 0.12464 1.14297 D8 -2.84985 0.00002 0.00000 0.12446 0.12513 -2.72472 D9 -1.13232 0.00003 0.00000 0.12039 0.11782 -1.01450 D10 0.87250 0.00003 0.00000 0.15471 0.15385 1.02635 D11 2.99552 -0.00007 0.00000 0.15128 0.15128 -3.13638 D12 -1.15044 0.00001 0.00000 0.15593 0.15646 -0.99399 D13 -1.16772 0.00010 0.00000 0.14541 0.14452 -1.02321 D14 0.95530 0.00001 0.00000 0.14197 0.14195 1.09725 D15 3.09252 0.00009 0.00000 0.14663 0.14713 -3.04354 D16 3.07591 0.00011 0.00000 0.14346 0.14135 -3.06593 D17 -1.08425 0.00002 0.00000 0.14003 0.13878 -0.94547 D18 1.05297 0.00010 0.00000 0.14468 0.14396 1.19692 D19 3.13375 -0.00008 0.00000 0.01959 0.01976 -3.12968 D20 -0.89328 -0.00010 0.00000 0.01289 0.01300 -0.88028 D21 1.06554 -0.00003 0.00000 0.01525 0.01541 1.08096 D22 0.72809 -0.00002 0.00000 0.01685 0.01676 0.74485 D23 2.98425 -0.00004 0.00000 0.01015 0.01000 2.99425 D24 -1.34012 0.00003 0.00000 0.01251 0.01242 -1.32770 D25 -1.05823 0.00002 0.00000 0.01459 0.01457 -1.04365 D26 1.19793 0.00000 0.00000 0.00790 0.00782 1.20575 D27 -3.12643 0.00007 0.00000 0.01025 0.01023 -3.11620 D28 -0.47610 -0.00017 0.00000 -0.13291 -0.13194 -0.60803 D29 -2.69829 -0.00027 0.00000 -0.13297 -0.13341 -2.83170 D30 1.53116 -0.00014 0.00000 -0.13114 -0.13148 1.39968 D31 1.71282 -0.00040 0.00000 -0.29585 -0.29561 1.41721 D32 -0.45060 -0.00032 0.00000 -0.32130 -0.32089 -0.77149 D33 -2.51877 -0.00022 0.00000 -0.28708 -0.28774 -2.80651 D34 -1.01525 0.00004 0.00000 0.05914 0.05657 -0.95867 D35 1.00398 0.00009 0.00000 0.06182 0.05925 1.06323 D36 3.13330 0.00014 0.00000 0.06424 0.06167 -3.08821 D37 1.10715 -0.00002 0.00000 0.05372 0.05341 1.16056 D38 3.12638 0.00002 0.00000 0.05640 0.05609 -3.10072 D39 -1.02749 0.00007 0.00000 0.05882 0.05851 -0.96897 D40 3.13733 -0.00006 0.00000 0.05474 0.05761 -3.08824 D41 -1.12663 -0.00002 0.00000 0.05742 0.06029 -1.06634 D42 1.00269 0.00003 0.00000 0.05984 0.06272 1.06541 D43 0.51490 -0.00002 0.00000 -0.23285 -0.23518 0.27971 D44 -1.53899 0.00002 0.00000 -0.22635 -0.22651 -1.76550 D45 2.68289 0.00015 0.00000 -0.22430 -0.22504 2.45784 D46 0.99104 -0.00001 0.00000 0.04715 0.04715 1.03819 D47 3.12415 -0.00003 0.00000 0.04617 0.04617 -3.11286 D48 -1.02568 0.00002 0.00000 0.04835 0.04835 -0.97732 D49 -1.14609 0.00006 0.00000 0.05039 0.05039 -1.09570 D50 0.98701 0.00004 0.00000 0.04942 0.04941 1.03643 D51 3.12037 0.00009 0.00000 0.05160 0.05159 -3.11122 D52 3.12228 0.00004 0.00000 0.04891 0.04891 -3.11199 D53 -1.02780 0.00002 0.00000 0.04794 0.04794 -0.97986 D54 1.10556 0.00007 0.00000 0.05012 0.05012 1.15568 D55 -1.05173 0.00002 0.00000 0.03084 0.03084 -1.02089 D56 1.03690 0.00004 0.00000 0.03206 0.03206 1.06896 D57 3.13397 0.00005 0.00000 0.03229 0.03229 -3.11693 D58 1.07907 0.00000 0.00000 0.02908 0.02908 1.10815 D59 -3.11549 0.00002 0.00000 0.03030 0.03030 -3.08519 D60 -1.01842 0.00003 0.00000 0.03053 0.03053 -0.98789 D61 3.10096 -0.00002 0.00000 0.02868 0.02868 3.12963 D62 -1.09360 0.00000 0.00000 0.02990 0.02990 -1.06370 D63 1.00347 0.00001 0.00000 0.03012 0.03012 1.03359 D64 -0.02110 0.00014 0.00000 0.24013 0.24519 0.22409 D65 1.19773 -0.00002 0.00000 -0.07041 -0.07043 1.12730 D66 -3.00695 -0.00018 0.00000 -0.06954 -0.06952 -3.07647 D67 -0.92234 -0.00008 0.00000 -0.06975 -0.06975 -0.99210 D68 3.10233 0.00001 0.00000 -0.02295 -0.02295 3.07938 D69 -1.07230 0.00003 0.00000 -0.02126 -0.02126 -1.09356 D70 0.99261 0.00002 0.00000 -0.02353 -0.02353 0.96907 D71 1.02518 -0.00002 0.00000 -0.03095 -0.03095 0.99423 D72 3.13374 -0.00000 0.00000 -0.02927 -0.02926 3.10448 D73 -1.08454 -0.00002 0.00000 -0.03154 -0.03154 -1.11608 D74 -1.02773 -0.00010 0.00000 -0.02875 -0.02876 -1.05648 D75 1.08083 -0.00008 0.00000 -0.02707 -0.02707 1.05377 D76 -3.13745 -0.00009 0.00000 -0.02934 -0.02934 3.11639 D77 1.06489 -0.00019 0.00000 -0.05226 -0.05226 1.01263 D78 -3.10807 -0.00011 0.00000 -0.05085 -0.05085 3.12426 D79 -0.99782 -0.00018 0.00000 -0.05334 -0.05334 -1.05116 D80 -3.11442 -0.00008 0.00000 -0.04465 -0.04466 3.12411 D81 -1.00420 -0.00001 0.00000 -0.04324 -0.04325 -1.04744 D82 1.10606 -0.00008 0.00000 -0.04573 -0.04574 1.06032 D83 -1.05823 -0.00006 0.00000 -0.04666 -0.04666 -1.10488 D84 1.05200 0.00001 0.00000 -0.04525 -0.04525 1.00675 D85 -3.12093 -0.00006 0.00000 -0.04774 -0.04774 3.11451 D86 -0.96824 -0.00001 0.00000 -0.05203 -0.05203 -1.02027 D87 1.10369 -0.00002 0.00000 -0.05685 -0.05684 1.04684 D88 -3.07229 -0.00009 0.00000 -0.05849 -0.05850 -3.13079 D89 -3.11070 -0.00013 0.00000 -0.05450 -0.05450 3.11799 D90 -1.03878 -0.00014 0.00000 -0.05931 -0.05931 -1.09809 D91 1.06843 -0.00021 0.00000 -0.06096 -0.06097 1.00746 D92 1.11723 0.00005 0.00000 -0.04865 -0.04864 1.06859 D93 -3.09404 0.00004 0.00000 -0.05346 -0.05345 3.13570 D94 -0.98683 -0.00003 0.00000 -0.05511 -0.05511 -1.04194 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 1.254805 0.001800 NO RMS Displacement 0.330457 0.001200 NO Predicted change in Energy=-1.040858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157958 -0.341321 0.186206 2 6 0 0.319925 -0.167754 1.681181 3 6 0 1.648745 0.075094 2.182899 4 1 0 1.708398 0.180801 3.269609 5 1 0 2.401339 -0.635302 1.821296 6 1 0 -0.459927 0.436802 2.141276 7 6 0 -1.285088 -0.319712 -0.322571 8 1 0 -1.745786 0.640391 -0.044192 9 6 0 -1.400132 -0.506211 -1.840422 10 1 0 -0.784077 0.249086 -2.351397 11 1 0 -0.979086 -1.483348 -2.121147 12 6 0 -2.842002 -0.409653 -2.356386 13 1 0 -3.249746 0.579007 -2.101090 14 6 0 -2.962950 -0.635540 -3.867003 15 1 0 -2.358857 0.090748 -4.425206 16 1 0 -2.616354 -1.638166 -4.146830 17 1 0 -4.000958 -0.535069 -4.205321 18 1 0 -3.465988 -1.142258 -1.824782 19 1 0 -1.852389 -1.101808 0.195896 20 1 0 0.722375 0.501064 -0.246700 21 1 0 0.673840 -1.253474 -0.140006 22 1 0 1.993675 1.173348 1.646183 23 8 0 2.517440 2.258475 0.882161 24 6 0 2.109040 3.500230 1.345003 25 6 0 2.660636 3.778071 2.770425 26 1 0 2.407213 4.780909 3.143131 27 1 0 2.263532 3.044068 3.482827 28 1 0 3.753988 3.677656 2.767890 29 6 0 2.655401 4.592830 0.391814 30 1 0 2.296263 4.412585 -0.629601 31 1 0 2.354429 5.607568 0.689068 32 1 0 3.751773 4.554769 0.369164 33 6 0 0.561509 3.611539 1.380497 34 1 0 0.152888 3.442055 0.375826 35 1 0 0.141508 2.845111 2.044259 36 1 0 0.209164 4.591319 1.733897 37 35 0 -0.591094 -2.136979 2.569967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513707 0.000000 3 C 2.526387 1.440993 0.000000 4 H 3.490538 2.138329 1.093468 0.000000 5 H 2.791542 2.137877 1.096274 1.801056 0.000000 6 H 2.193070 1.088734 2.139875 2.457703 3.072236 7 C 1.530262 2.571805 3.878225 4.702683 4.276156 8 H 2.154317 2.810190 4.099065 4.808730 4.722931 9 C 2.561651 3.933807 5.081405 6.020578 5.279775 10 H 2.770458 4.201697 5.148664 6.149212 5.323569 11 H 2.814422 4.227992 5.278167 6.249177 5.262064 12 C 3.933091 5.134028 6.403663 7.259931 6.707948 13 H 4.206087 5.254120 6.526998 7.320257 6.985300 14 C 5.123976 6.463624 7.640291 8.568497 7.818717 15 H 5.271258 6.673129 7.728400 8.704071 7.887040 16 H 5.306016 6.689511 7.822518 8.775858 7.861393 17 H 6.051416 7.311351 8.549901 9.433123 8.793155 18 H 4.221203 5.251149 6.610896 7.380892 6.926501 19 H 2.149402 2.792396 4.194189 4.875654 4.577527 20 H 1.102537 2.079906 2.634874 3.665957 2.896007 21 H 1.097530 2.149597 2.848056 3.840954 2.685721 22 H 2.792062 2.145045 1.270119 1.924071 1.862275 23 O 3.579169 3.369583 2.685833 3.266679 3.044569 24 C 4.461732 4.094882 3.556051 3.857880 4.173119 25 C 5.469093 4.715391 3.883445 3.754503 4.521718 26 H 6.327700 5.566267 4.862305 4.654603 5.575179 27 H 5.173202 4.164053 3.298876 2.924369 4.039485 28 H 5.979022 5.268861 4.213396 4.082175 4.618149 29 C 5.534017 5.457112 4.962990 5.352057 5.425986 30 H 5.276127 5.497738 5.209919 5.784239 5.612405 31 H 6.361339 6.203051 5.773888 6.043704 6.344885 32 H 6.076238 5.983409 5.270658 5.632012 5.556005 33 C 4.149011 3.798925 3.785812 4.080939 4.649187 34 H 3.788128 3.842209 4.103599 4.629187 4.875423 35 H 3.688629 3.039903 3.156577 3.324933 4.155698 36 H 5.170001 4.760653 4.761332 4.904975 5.668407 37 Br 3.076976 2.344727 3.171746 3.339052 3.430772 6 7 8 9 10 6 H 0.000000 7 C 2.706242 0.000000 8 H 2.543846 1.100697 0.000000 9 C 4.198473 1.533587 2.158846 0.000000 10 H 4.508261 2.165797 2.530059 1.100497 0.000000 11 H 4.703695 2.163923 3.067872 1.100401 1.758514 12 C 5.159431 2.562903 2.765958 1.534448 2.160791 13 H 5.079467 2.798340 2.548822 2.160258 2.500204 14 C 6.596549 3.934205 4.209914 2.562451 2.797697 15 H 6.844295 4.260642 4.457718 2.820748 2.608771 16 H 6.963903 4.258585 4.772981 2.842540 3.184735 17 H 7.332307 4.743214 4.876731 3.515377 3.794767 18 H 5.221058 2.773003 3.050809 2.161611 3.066889 19 H 2.844429 1.096500 1.761892 2.169300 3.074883 20 H 2.665407 2.170101 2.480370 2.838941 2.600508 21 H 3.057238 2.177761 3.074165 2.784094 3.045236 22 H 2.609172 4.105546 4.138233 5.147354 4.954877 23 O 3.710603 4.749489 4.653108 5.513920 5.039202 24 C 4.076547 5.375208 4.996821 6.205867 5.709942 25 C 4.614956 6.475121 6.097840 7.490315 7.110052 26 H 5.300516 7.187524 6.674602 8.202762 7.804587 27 H 4.001853 6.195868 5.855951 7.373188 7.151085 28 H 5.352837 7.135978 6.883334 8.081227 7.652204 29 C 5.480734 6.338049 5.931468 6.886976 6.182501 30 H 5.575051 5.942641 5.559704 6.270883 5.457820 31 H 6.063525 7.028666 6.482459 7.607453 6.914331 32 H 6.151134 7.043367 6.761388 7.552344 6.820138 33 C 3.420684 4.665308 4.022570 5.583746 5.200358 34 H 3.538913 4.087349 3.410381 4.786693 4.302406 35 H 2.484168 4.201566 3.575513 5.357122 5.188241 36 H 4.227724 5.529925 4.753237 6.430428 6.044100 37 Br 2.612532 3.485808 3.985087 4.771318 5.472693 11 12 13 14 15 11 H 0.000000 12 C 2.163010 0.000000 13 H 3.067508 1.099490 0.000000 14 C 2.775339 1.532194 2.162365 0.000000 15 H 3.112913 2.182624 2.536453 1.097275 0.000000 16 H 2.609215 2.183083 3.082546 1.097128 1.770011 17 H 3.791402 2.185743 2.496652 1.096365 1.771015 18 H 2.527619 1.099396 1.756662 2.163442 3.083545 19 H 2.505377 2.823571 3.170787 4.237676 4.799300 20 H 3.216584 4.240868 4.384356 5.289620 5.207903 21 H 2.590353 4.240934 4.753773 5.243910 5.419144 22 H 5.485263 6.473810 6.472152 7.631214 7.548398 23 O 5.936901 6.806666 6.706775 7.807980 7.526317 24 C 6.810783 7.314388 7.008972 8.366282 8.054935 25 C 8.053421 8.608150 8.300499 9.755005 9.516762 26 H 8.855538 9.205480 8.784020 10.359466 10.099146 27 H 7.900418 8.490647 8.225138 9.740413 9.624218 28 H 8.540529 9.298999 9.075289 10.379919 10.098188 29 C 7.512949 7.924574 7.562810 8.777200 8.283430 30 H 6.907579 7.255173 6.900711 7.976444 7.399665 31 H 8.324105 8.513791 8.029831 9.381295 8.877284 32 H 8.064833 8.692064 8.422001 9.485353 8.958418 33 C 6.371249 6.458960 5.986933 7.615494 7.391258 34 H 5.637005 5.591958 5.090194 6.658590 6.371030 35 H 6.110801 6.233818 5.815474 7.529648 7.462728 36 H 7.292111 7.144911 6.539865 8.291709 8.048877 37 Br 4.752296 5.684997 6.021941 7.022435 7.551171 16 17 18 19 20 16 H 0.000000 17 H 1.771264 0.000000 18 H 2.521847 2.514327 0.000000 19 H 4.441913 4.930340 2.586209 0.000000 20 H 5.561872 6.249330 4.767938 3.065044 0.000000 21 H 5.198846 6.236717 4.470907 2.552971 1.758449 22 H 7.919341 8.549527 6.871503 4.698071 2.377220 23 O 8.174986 8.727879 7.395535 5.554986 2.754102 24 C 8.882155 9.188134 7.917144 6.179978 3.667609 25 C 10.248447 10.566033 9.102807 7.128030 4.857847 26 H 10.935459 11.105135 9.708684 7.838161 5.713730 27 H 10.195503 10.543325 8.861346 6.703209 4.769844 28 H 10.800581 11.247752 9.821011 7.803197 5.326271 29 C 9.338950 9.577897 8.676171 7.265497 4.570212 30 H 8.550807 8.770408 8.092483 6.949913 4.233643 31 H 10.029718 10.103365 9.260500 7.934499 5.442026 32 H 9.964922 10.341045 9.453337 7.964516 5.097947 33 C 8.258908 8.319365 7.006650 5.426401 3.514072 34 H 7.343824 7.352473 6.241383 4.969930 3.059621 35 H 8.126201 8.224530 6.624395 4.792728 3.328732 36 H 9.020698 8.903892 7.684064 6.247171 4.573439 37 Br 7.033196 7.752278 5.344932 2.880738 4.076528 21 22 23 24 25 21 H 0.000000 22 H 3.289666 0.000000 23 O 4.096032 1.426731 0.000000 24 C 5.182930 2.349128 1.386712 0.000000 25 C 6.142834 2.914333 2.428007 1.553474 0.000000 26 H 7.085009 3.927641 3.389219 2.227624 1.099462 27 H 5.841311 2.635466 2.728570 2.191403 1.097255 28 H 6.500709 3.260136 2.664413 2.182188 1.097956 29 C 6.195861 3.701915 2.389285 1.549468 2.514288 30 H 5.914067 3.970316 2.640934 2.183232 3.477865 31 H 7.112359 4.550662 3.358613 2.220662 2.787987 32 H 6.593073 4.019414 2.657011 2.182403 2.749526 33 C 5.098324 2.840152 2.429977 1.551934 2.523087 34 H 4.752417 3.185802 2.692274 2.183854 3.483649 35 H 4.674697 2.526614 2.709182 2.188452 2.782758 36 H 6.155408 3.856773 3.390539 2.225139 2.783070 37 Br 3.118427 4.300311 5.641958 6.369410 6.752906 26 27 28 29 30 26 H 0.000000 27 H 1.775571 0.000000 28 H 1.780948 1.770319 0.000000 29 C 2.768883 3.479452 2.773116 0.000000 30 H 3.792291 4.334279 3.769353 1.097614 0.000000 31 H 2.590092 3.792741 3.163041 1.099380 1.780521 32 H 3.090933 3.767224 2.554059 1.097266 1.770948 33 C 2.807299 2.763820 3.481544 2.514916 2.773362 34 H 3.812150 3.777125 4.329596 2.754471 2.558685 35 H 3.176201 2.571391 3.777140 3.479188 3.774847 36 H 2.617882 3.110172 3.803906 2.790209 3.158172 37 Br 7.561450 5.985437 7.261466 7.782956 7.840335 31 32 33 34 35 31 H 0.000000 32 H 1.778565 0.000000 33 C 2.770698 3.477104 0.000000 34 H 3.103925 3.766981 1.097752 0.000000 35 H 3.790084 4.331615 1.097449 1.772044 0.000000 36 H 2.593568 3.796566 1.099549 1.779981 1.774864 37 Br 8.496581 8.275476 5.982373 6.040975 5.063032 36 37 36 H 0.000000 37 Br 6.827109 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.715917 0.110985 -0.665204 2 6 0 0.008445 -1.071090 -0.057497 3 6 0 1.158596 -1.580082 -0.760734 4 1 0 1.635125 -2.440571 -0.283082 5 1 0 0.982860 -1.776342 -1.824884 6 1 0 0.124396 -1.008237 1.023219 7 6 0 -1.747331 0.783920 0.243117 8 1 0 -1.242333 1.133116 1.156667 9 6 0 -2.460173 1.970550 -0.416923 10 1 0 -1.713201 2.693230 -0.778669 11 1 0 -3.002309 1.620857 -1.308374 12 6 0 -3.439297 2.688757 0.521173 13 1 0 -2.889303 3.063541 1.396343 14 6 0 -4.181671 3.849581 -0.148892 15 1 0 -3.478686 4.598339 -0.535137 16 1 0 -4.787085 3.497954 -0.993594 17 1 0 -4.853148 4.355298 0.554944 18 1 0 -4.167829 1.962126 0.908369 19 1 0 -2.481482 0.032863 0.558154 20 1 0 0.088578 0.822907 -0.913280 21 1 0 -1.168888 -0.182136 -1.620959 22 1 0 1.979285 -0.610744 -0.768197 23 8 0 2.822970 0.511863 -1.020203 24 6 0 3.624412 0.846948 0.060712 25 6 0 4.637227 -0.286252 0.382188 26 1 0 5.330510 -0.027294 1.195279 27 1 0 4.106080 -1.201707 0.671659 28 1 0 5.228138 -0.516753 -0.514027 29 6 0 4.423814 2.127547 -0.288391 30 1 0 3.733575 2.943552 -0.538315 31 1 0 5.071504 2.463519 0.533958 32 1 0 5.054731 1.946165 -1.167617 33 6 0 2.776530 1.130358 1.329284 34 1 0 2.069597 1.946199 1.130017 35 1 0 2.191821 0.242158 1.600594 36 1 0 3.386651 1.409535 2.200387 37 35 0 -1.665433 -2.699709 0.151005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4191334 0.2598462 0.1702046 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1110.3241675641 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999808 0.018464 0.005068 0.004064 Ang= 2.24 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21563283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 2667 2519. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 5.98D-15 for 1737 1711. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -3080.64443096 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0068 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 0.000737895 0.000449893 0.000042376 2 6 0.000397061 0.000152479 -0.000568061 3 6 0.000063162 0.000175754 0.000447048 4 1 0.000103719 0.000051442 0.000129410 5 1 -0.000085889 -0.000034630 -0.000139801 6 1 -0.000089143 -0.000016963 -0.000153051 7 6 -0.000213539 0.000632950 -0.000586504 8 1 -0.000109204 -0.000326518 0.000321799 9 6 0.000029091 -0.000072261 -0.000098322 10 1 0.000062784 -0.000080284 0.000012012 11 1 0.000054510 -0.000011543 0.000062269 12 6 0.000047437 -0.000003429 0.000128946 13 1 0.000004505 -0.000050945 0.000054674 14 6 -0.000002188 0.000061659 -0.000002664 15 1 -0.000026852 0.000025371 0.000006076 16 1 0.000089678 0.000005868 -0.000003141 17 1 0.000001781 -0.000095216 -0.000006192 18 1 -0.000015986 -0.000063252 -0.000068199 19 1 -0.000565084 -0.000244535 -0.000335328 20 1 -0.000595474 0.000050461 -0.000183412 21 1 -0.000156800 -0.000205692 0.000419157 22 1 0.000787148 -0.000608954 0.000008198 23 8 0.000359802 -0.000244093 0.000061785 24 6 -0.000334537 0.000182212 0.000162274 25 6 0.000066306 -0.000581804 -0.000350843 26 1 0.000081308 0.000063428 -0.000021048 27 1 -0.000232201 -0.000184682 0.000020551 28 1 -0.000359672 0.000242669 -0.000175991 29 6 0.000159179 -0.000271793 -0.000163881 30 1 -0.000221356 -0.000090575 0.000204420 31 1 -0.000095709 0.000086382 0.000032326 32 1 0.000232239 -0.000097632 -0.000059186 33 6 -0.000400753 0.000159547 0.000567618 34 1 0.000045163 0.000246223 0.000339506 35 1 0.000028477 0.000648455 -0.000020210 36 1 -0.000050720 0.000154310 -0.000175998 37 35 0.000203862 -0.000104304 0.000091387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787148 RMS 0.000259565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002476713 RMS 0.000373340 Search for a saddle point. Step number 35 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 19 20 21 25 30 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03785 0.00123 0.00180 0.00284 0.00297 Eigenvalues --- 0.00353 0.00408 0.00440 0.00468 0.00537 Eigenvalues --- 0.00852 0.01164 0.01467 0.01734 0.02434 Eigenvalues --- 0.02938 0.03391 0.03434 0.03777 0.03998 Eigenvalues --- 0.04204 0.04263 0.04342 0.04369 0.04399 Eigenvalues --- 0.04530 0.04551 0.04589 0.04681 0.04708 Eigenvalues --- 0.04740 0.04767 0.04895 0.04907 0.04940 Eigenvalues --- 0.05339 0.05593 0.05871 0.06273 0.06507 Eigenvalues --- 0.06809 0.07103 0.07250 0.07652 0.08118 Eigenvalues --- 0.08569 0.09594 0.09774 0.10390 0.11049 Eigenvalues --- 0.11521 0.11660 0.11945 0.11968 0.12249 Eigenvalues --- 0.12459 0.12906 0.13205 0.13342 0.13803 Eigenvalues --- 0.13986 0.14306 0.14346 0.14785 0.15154 Eigenvalues --- 0.17044 0.17588 0.18026 0.19359 0.19878 Eigenvalues --- 0.22418 0.24200 0.24432 0.24986 0.25903 Eigenvalues --- 0.27557 0.31654 0.32678 0.32743 0.32829 Eigenvalues --- 0.33008 0.33039 0.33108 0.33271 0.33339 Eigenvalues --- 0.33391 0.33753 0.33914 0.34001 0.34037 Eigenvalues --- 0.34160 0.34227 0.34252 0.34357 0.34682 Eigenvalues --- 0.34807 0.34818 0.35192 0.35239 0.35412 Eigenvalues --- 0.35499 0.36416 0.39025 0.39573 0.40437 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 D20 1 0.71016 -0.45090 -0.39502 0.11747 -0.11537 A70 A44 D22 D26 A18 1 -0.10414 0.09103 0.08416 -0.07935 0.07897 RFO step: Lambda0=1.146107085D-07 Lambda=-7.14353692D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15204256 RMS(Int)= 0.00663216 Iteration 2 RMS(Cart)= 0.01286204 RMS(Int)= 0.00023985 Iteration 3 RMS(Cart)= 0.00008463 RMS(Int)= 0.00023779 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86049 -0.00002 0.00000 -0.00192 -0.00204 2.85846 R2 2.89178 0.00044 0.00000 0.00266 0.00250 2.89428 R3 2.08349 -0.00020 0.00000 -0.00029 -0.00029 2.08321 R4 2.07403 -0.00003 0.00000 0.00027 0.00027 2.07430 R5 2.72308 0.00045 0.00000 -0.00006 -0.00006 2.72302 R6 2.05741 0.00000 0.00000 0.00029 0.00029 2.05770 R7 4.43089 -0.00004 0.00000 0.01019 0.01029 4.44118 R8 2.06636 0.00015 0.00000 0.00012 0.00012 2.06647 R9 2.07166 -0.00000 0.00000 -0.00014 -0.00014 2.07152 R10 2.40018 -0.00037 0.00000 -0.00025 -0.00025 2.39993 R11 2.08002 -0.00015 0.00000 -0.00047 -0.00047 2.07954 R12 2.89806 -0.00008 0.00000 0.00020 0.00020 2.89825 R13 2.07208 0.00037 0.00000 0.00084 0.00074 2.07282 R14 2.07964 -0.00003 0.00000 -0.00017 -0.00017 2.07946 R15 2.07946 0.00002 0.00000 0.00011 0.00011 2.07957 R16 2.89969 -0.00015 0.00000 -0.00050 -0.00050 2.89918 R17 2.07774 -0.00003 0.00000 -0.00003 -0.00003 2.07771 R18 2.89543 0.00000 0.00000 0.00011 0.00011 2.89554 R19 2.07756 0.00002 0.00000 -0.00001 -0.00001 2.07755 R20 2.07355 -0.00000 0.00000 -0.00006 -0.00006 2.07349 R21 2.07327 0.00003 0.00000 0.00012 0.00012 2.07339 R22 2.07183 -0.00001 0.00000 -0.00002 -0.00002 2.07181 R23 5.44381 0.00036 0.00000 0.00183 0.00194 5.44575 R24 2.69613 -0.00018 0.00000 -0.00656 -0.00656 2.68957 R25 2.62051 0.00087 0.00000 0.00052 0.00052 2.62103 R26 2.93564 -0.00074 0.00000 -0.00260 -0.00260 2.93304 R27 2.92807 -0.00023 0.00000 -0.00024 -0.00024 2.92783 R28 2.93273 0.00046 0.00000 0.00106 0.00106 2.93379 R29 2.07768 0.00003 0.00000 0.00032 0.00032 2.07800 R30 2.07351 0.00022 0.00000 0.00061 0.00061 2.07412 R31 2.07484 -0.00038 0.00000 -0.00106 -0.00106 2.07377 R32 2.07419 -0.00010 0.00000 -0.00024 -0.00024 2.07395 R33 2.07753 0.00010 0.00000 0.00039 0.00039 2.07792 R34 2.07353 0.00025 0.00000 0.00050 0.00050 2.07403 R35 2.07445 -0.00036 0.00000 -0.00068 -0.00068 2.07377 R36 2.07388 -0.00049 0.00000 -0.00074 -0.00074 2.07314 R37 2.07785 0.00010 0.00000 0.00004 0.00004 2.07789 A1 2.01268 0.00052 0.00000 0.01568 0.01475 2.02743 A2 1.81873 0.00010 0.00000 -0.00617 -0.00585 1.81288 A3 1.91617 -0.00035 0.00000 -0.00510 -0.00481 1.91136 A4 1.91922 -0.00021 0.00000 -0.00520 -0.00473 1.91449 A5 1.93496 -0.00032 0.00000 -0.00318 -0.00309 1.93186 A6 1.85216 0.00029 0.00000 0.00292 0.00276 1.85491 A7 2.05089 0.00028 0.00000 -0.00082 -0.00056 2.05033 A8 1.98711 -0.00027 0.00000 -0.00024 -0.00033 1.98678 A9 1.80955 -0.00018 0.00000 0.00513 0.00451 1.81406 A10 2.00404 0.00030 0.00000 0.00433 0.00424 2.00828 A11 1.94750 -0.00031 0.00000 -0.01032 -0.00982 1.93768 A12 1.59866 0.00004 0.00000 0.00133 0.00125 1.59991 A13 1.99613 0.00047 0.00000 0.00253 0.00255 1.99868 A14 1.99216 -0.00082 0.00000 -0.00363 -0.00357 1.98859 A15 1.82247 0.00079 0.00000 -0.00613 -0.00612 1.81635 A16 1.93157 0.00012 0.00000 0.00162 0.00156 1.93314 A17 1.89817 -0.00039 0.00000 0.00300 0.00298 1.90115 A18 1.80751 -0.00019 0.00000 0.00252 0.00247 1.80998 A19 1.89962 0.00013 0.00000 0.00258 0.00273 1.90235 A20 1.98023 -0.00043 0.00000 -0.00734 -0.00688 1.97334 A21 1.89717 0.00009 0.00000 0.00764 0.00655 1.90372 A22 1.90180 0.00037 0.00000 0.00418 0.00395 1.90575 A23 1.86087 -0.00013 0.00000 -0.00374 -0.00356 1.85732 A24 1.92030 -0.00002 0.00000 -0.00311 -0.00260 1.91771 A25 1.91144 -0.00011 0.00000 -0.00018 -0.00018 1.91125 A26 1.90898 -0.00010 0.00000 -0.00108 -0.00108 1.90791 A27 1.97756 0.00022 0.00000 0.00097 0.00097 1.97853 A28 1.85126 0.00001 0.00000 -0.00059 -0.00059 1.85066 A29 1.90361 0.00008 0.00000 0.00190 0.00190 1.90551 A30 1.90672 -0.00013 0.00000 -0.00112 -0.00112 1.90560 A31 1.90390 0.00011 0.00000 0.00126 0.00126 1.90517 A32 1.97841 -0.00025 0.00000 -0.00099 -0.00099 1.97741 A33 1.90583 0.00006 0.00000 -0.00039 -0.00039 1.90544 A34 1.90945 0.00009 0.00000 0.00027 0.00027 1.90972 A35 1.85089 -0.00003 0.00000 0.00015 0.00015 1.85103 A36 1.91101 0.00004 0.00000 -0.00022 -0.00022 1.91079 A37 1.93961 -0.00001 0.00000 0.00005 0.00005 1.93966 A38 1.94041 -0.00005 0.00000 -0.00051 -0.00051 1.93990 A39 1.94493 0.00006 0.00000 0.00052 0.00052 1.94544 A40 1.87676 -0.00000 0.00000 -0.00025 -0.00025 1.87651 A41 1.87926 0.00000 0.00000 0.00032 0.00032 1.87958 A42 1.87983 -0.00001 0.00000 -0.00013 -0.00013 1.87970 A43 2.00364 -0.00034 0.00000 -0.01721 -0.01921 1.98443 A44 1.97601 0.00248 0.00000 0.01896 0.01896 1.99497 A45 1.94104 -0.00049 0.00000 -0.00350 -0.00350 1.93753 A46 1.89891 -0.00081 0.00000 -0.00556 -0.00556 1.89335 A47 1.94500 0.00154 0.00000 0.00844 0.00845 1.95345 A48 1.88930 0.00084 0.00000 0.00330 0.00329 1.89259 A49 1.89679 -0.00073 0.00000 -0.00190 -0.00190 1.89489 A50 1.89136 -0.00037 0.00000 -0.00080 -0.00080 1.89057 A51 1.97397 0.00005 0.00000 0.00062 0.00062 1.97459 A52 1.92580 -0.00020 0.00000 -0.00190 -0.00190 1.92391 A53 1.91252 -0.00016 0.00000 -0.00031 -0.00031 1.91220 A54 1.88246 0.00011 0.00000 0.00067 0.00067 1.88314 A55 1.88992 -0.00003 0.00000 -0.00146 -0.00146 1.88846 A56 1.87623 0.00025 0.00000 0.00251 0.00251 1.87874 A57 1.91909 -0.00038 0.00000 -0.00305 -0.00306 1.91604 A58 1.96925 0.00004 0.00000 0.00156 0.00156 1.97081 A59 1.91831 0.00004 0.00000 -0.00103 -0.00103 1.91728 A60 1.88979 0.00010 0.00000 -0.00011 -0.00011 1.88967 A61 1.87761 0.00016 0.00000 0.00108 0.00108 1.87869 A62 1.88719 0.00007 0.00000 0.00164 0.00164 1.88883 A63 1.91683 0.00012 0.00000 0.00052 0.00052 1.91735 A64 1.92342 0.00033 0.00000 0.00363 0.00363 1.92705 A65 1.97229 -0.00014 0.00000 -0.00325 -0.00325 1.96904 A66 1.87891 0.00001 0.00000 0.00168 0.00167 1.88057 A67 1.88856 -0.00016 0.00000 -0.00185 -0.00186 1.88671 A68 1.88102 -0.00016 0.00000 -0.00061 -0.00060 1.88042 A69 1.11067 0.00036 0.00000 0.02068 0.01958 1.13024 A70 3.12499 -0.00038 0.00000 -0.03750 -0.03748 3.08751 A71 3.33207 0.00043 0.00000 -0.01320 -0.01320 3.31887 D1 -2.93966 -0.00071 0.00000 -0.05701 -0.05730 -2.99696 D2 -0.52416 -0.00021 0.00000 -0.05105 -0.05126 -0.57542 D3 1.18606 -0.00034 0.00000 -0.04715 -0.04777 1.13829 D4 -0.83442 -0.00061 0.00000 -0.05881 -0.05887 -0.89328 D5 1.58108 -0.00011 0.00000 -0.05285 -0.05283 1.52825 D6 -2.99188 -0.00024 0.00000 -0.04895 -0.04934 -3.04123 D7 1.14297 -0.00039 0.00000 -0.06074 -0.06067 1.08230 D8 -2.72472 0.00011 0.00000 -0.05479 -0.05463 -2.77934 D9 -1.01450 -0.00002 0.00000 -0.05088 -0.05114 -1.06564 D10 1.02635 0.00000 0.00000 -0.05355 -0.05353 0.97282 D11 -3.13638 0.00029 0.00000 -0.05125 -0.05112 3.09569 D12 -0.99399 0.00004 0.00000 -0.05464 -0.05436 -1.04835 D13 -1.02321 -0.00031 0.00000 -0.05213 -0.05220 -1.07541 D14 1.09725 -0.00002 0.00000 -0.04983 -0.04979 1.04746 D15 -3.04354 -0.00027 0.00000 -0.05323 -0.05304 -3.09658 D16 -3.06593 -0.00033 0.00000 -0.05061 -0.05085 -3.11677 D17 -0.94547 -0.00005 0.00000 -0.04831 -0.04844 -0.99390 D18 1.19692 -0.00029 0.00000 -0.05170 -0.05168 1.14524 D19 -3.12968 0.00037 0.00000 -0.00402 -0.00393 -3.13361 D20 -0.88028 0.00021 0.00000 -0.00272 -0.00264 -0.88292 D21 1.08096 0.00006 0.00000 -0.00503 -0.00493 1.07602 D22 0.74485 0.00010 0.00000 -0.00817 -0.00816 0.73669 D23 2.99425 -0.00007 0.00000 -0.00687 -0.00687 2.98738 D24 -1.32770 -0.00021 0.00000 -0.00917 -0.00916 -1.33686 D25 -1.04365 0.00007 0.00000 -0.00619 -0.00628 -1.04993 D26 1.20575 -0.00009 0.00000 -0.00489 -0.00499 1.20076 D27 -3.11620 -0.00023 0.00000 -0.00720 -0.00728 -3.12348 D28 -0.60803 0.00033 0.00000 0.05410 0.05430 -0.55374 D29 -2.83170 0.00030 0.00000 0.05789 0.05787 -2.77383 D30 1.39968 0.00002 0.00000 0.05496 0.05496 1.45464 D31 1.41721 0.00137 0.00000 0.14387 0.14391 1.56112 D32 -0.77149 0.00041 0.00000 0.15044 0.15052 -0.62097 D33 -2.80651 0.00054 0.00000 0.13671 0.13659 -2.66992 D34 -0.95867 -0.00010 0.00000 -0.03154 -0.03187 -0.99055 D35 1.06323 -0.00020 0.00000 -0.03296 -0.03329 1.02994 D36 -3.08821 -0.00028 0.00000 -0.03452 -0.03485 -3.12306 D37 1.16056 0.00005 0.00000 -0.03014 -0.03016 1.13041 D38 -3.10072 -0.00005 0.00000 -0.03156 -0.03158 -3.13229 D39 -0.96897 -0.00013 0.00000 -0.03312 -0.03314 -1.00211 D40 -3.08824 0.00010 0.00000 -0.03399 -0.03363 -3.12188 D41 -1.06634 -0.00000 0.00000 -0.03541 -0.03506 -1.10139 D42 1.06541 -0.00008 0.00000 -0.03697 -0.03661 1.02879 D43 0.27971 -0.00011 0.00000 0.08821 0.08808 0.36780 D44 -1.76550 -0.00024 0.00000 0.08329 0.08344 -1.68206 D45 2.45784 -0.00060 0.00000 0.08211 0.08215 2.54000 D46 1.03819 0.00002 0.00000 -0.01737 -0.01737 1.02082 D47 -3.11286 0.00005 0.00000 -0.01678 -0.01678 -3.12964 D48 -0.97732 -0.00003 0.00000 -0.01803 -0.01803 -0.99535 D49 -1.09570 -0.00006 0.00000 -0.01918 -0.01919 -1.11489 D50 1.03643 -0.00003 0.00000 -0.01859 -0.01859 1.01784 D51 -3.11122 -0.00011 0.00000 -0.01984 -0.01984 -3.13106 D52 -3.11199 -0.00005 0.00000 -0.01891 -0.01891 -3.13090 D53 -0.97986 -0.00002 0.00000 -0.01832 -0.01832 -0.99818 D54 1.15568 -0.00010 0.00000 -0.01957 -0.01957 1.13611 D55 -1.02089 -0.00005 0.00000 -0.01671 -0.01671 -1.03760 D56 1.06896 -0.00009 0.00000 -0.01734 -0.01734 1.05162 D57 -3.11693 -0.00009 0.00000 -0.01750 -0.01750 -3.13443 D58 1.10815 -0.00002 0.00000 -0.01557 -0.01557 1.09258 D59 -3.08519 -0.00005 0.00000 -0.01619 -0.01619 -3.10138 D60 -0.98789 -0.00006 0.00000 -0.01635 -0.01635 -1.00425 D61 3.12963 0.00002 0.00000 -0.01536 -0.01536 3.11427 D62 -1.06370 -0.00002 0.00000 -0.01599 -0.01599 -1.07969 D63 1.03359 -0.00002 0.00000 -0.01615 -0.01615 1.01745 D64 0.22409 -0.00017 0.00000 -0.09690 -0.09619 0.12790 D65 1.12730 -0.00008 0.00000 0.01951 0.01950 1.14680 D66 -3.07647 0.00015 0.00000 0.01792 0.01794 -3.05853 D67 -0.99210 0.00012 0.00000 0.01852 0.01852 -0.97358 D68 3.07938 -0.00066 0.00000 -0.00004 -0.00004 3.07934 D69 -1.09356 -0.00063 0.00000 -0.00011 -0.00011 -1.09367 D70 0.96907 -0.00054 0.00000 0.00163 0.00162 0.97070 D71 0.99423 0.00009 0.00000 0.00680 0.00680 1.00103 D72 3.10448 0.00012 0.00000 0.00673 0.00673 3.11121 D73 -1.11608 0.00021 0.00000 0.00847 0.00847 -1.10761 D74 -1.05648 0.00046 0.00000 0.00697 0.00697 -1.04951 D75 1.05377 0.00049 0.00000 0.00690 0.00690 1.06067 D76 3.11639 0.00058 0.00000 0.00864 0.00864 3.12504 D77 1.01263 0.00065 0.00000 0.01286 0.01286 1.02550 D78 3.12426 0.00054 0.00000 0.01160 0.01160 3.13587 D79 -1.05116 0.00067 0.00000 0.01401 0.01401 -1.03715 D80 3.12411 0.00009 0.00000 0.00731 0.00731 3.13142 D81 -1.04744 -0.00003 0.00000 0.00605 0.00605 -1.04139 D82 1.06032 0.00011 0.00000 0.00846 0.00846 1.06878 D83 -1.10488 -0.00051 0.00000 0.00642 0.00642 -1.09846 D84 1.00675 -0.00063 0.00000 0.00516 0.00516 1.01191 D85 3.11451 -0.00049 0.00000 0.00757 0.00757 3.12208 D86 -1.02027 -0.00001 0.00000 0.02251 0.02251 -0.99776 D87 1.04684 0.00028 0.00000 0.02710 0.02710 1.07394 D88 -3.13079 0.00021 0.00000 0.02670 0.02669 -3.10409 D89 3.11799 0.00010 0.00000 0.02268 0.02268 3.14067 D90 -1.09809 0.00038 0.00000 0.02727 0.02727 -1.07082 D91 1.00746 0.00032 0.00000 0.02687 0.02687 1.03433 D92 1.06859 -0.00031 0.00000 0.02025 0.02025 1.08884 D93 3.13570 -0.00002 0.00000 0.02484 0.02484 -3.12265 D94 -1.04194 -0.00009 0.00000 0.02444 0.02444 -1.01750 Item Value Threshold Converged? Maximum Force 0.002477 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.632792 0.001800 NO RMS Displacement 0.158429 0.001200 NO Predicted change in Energy=-4.212727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083833 -0.321745 0.196286 2 6 0 0.222025 -0.133915 1.690833 3 6 0 1.543908 0.107525 2.211122 4 1 0 1.589076 0.228293 3.297023 5 1 0 2.295208 -0.613586 1.868779 6 1 0 -0.565801 0.474250 2.132577 7 6 0 -1.346739 -0.379613 -0.347657 8 1 0 -1.884003 0.530172 -0.040053 9 6 0 -1.404130 -0.506931 -1.874976 10 1 0 -0.857327 0.330284 -2.334291 11 1 0 -0.875564 -1.421294 -2.184126 12 6 0 -2.834254 -0.539478 -2.429413 13 1 0 -3.358485 0.379282 -2.129565 14 6 0 -2.890077 -0.683446 -3.953867 15 1 0 -2.372357 0.147694 -4.448961 16 1 0 -2.409591 -1.613843 -4.281468 17 1 0 -3.924095 -0.696152 -4.318060 18 1 0 -3.383762 -1.369309 -1.962422 19 1 0 -1.873057 -1.222449 0.116870 20 1 0 0.608047 0.549712 -0.229175 21 1 0 0.653630 -1.206335 -0.116302 22 1 0 1.898423 1.195649 1.660509 23 8 0 2.386972 2.267336 0.861458 24 6 0 2.120267 3.528576 1.373199 25 6 0 2.879289 3.759868 2.707140 26 1 0 2.742072 4.772893 3.112284 27 1 0 2.539144 3.044018 3.466443 28 1 0 3.953139 3.595230 2.552171 29 6 0 2.599074 4.586204 0.347227 30 1 0 2.082715 4.435987 -0.609481 31 1 0 2.416242 5.618387 0.679287 32 1 0 3.675266 4.469443 0.166268 33 6 0 0.603295 3.743565 1.623846 34 1 0 0.045510 3.585835 0.692036 35 1 0 0.231535 3.022456 2.362311 36 1 0 0.371097 4.752444 1.994391 37 35 0 -0.693920 -2.100077 2.595574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512629 0.000000 3 C 2.525006 1.440961 0.000000 4 H 3.490396 2.140063 1.093529 0.000000 5 H 2.787935 2.135378 1.096199 1.802017 0.000000 6 H 2.191998 1.088886 2.142786 2.461691 3.072191 7 C 1.531587 2.583956 3.891079 4.719348 4.269791 8 H 2.157313 2.805768 4.122741 4.825918 4.734726 9 C 2.557040 3.936815 5.075892 6.020748 5.264236 10 H 2.777543 4.193102 5.145515 6.140601 5.338086 11 H 2.792098 4.228162 5.244934 6.232060 5.208860 12 C 3.931531 5.146042 6.412603 7.276495 6.692632 13 H 4.213143 5.261071 6.553539 7.344999 6.995483 14 C 5.118471 6.469143 7.634982 8.571435 7.797132 15 H 5.275563 6.671371 7.726283 8.700558 7.891739 16 H 5.285543 6.692083 7.794035 8.764492 7.807764 17 H 6.048387 7.322104 8.554248 9.446647 8.772885 18 H 4.216827 5.279599 6.624307 7.412368 6.892018 19 H 2.155689 2.837540 4.222602 4.919795 4.562272 20 H 1.102386 2.074317 2.650738 3.674207 2.932778 21 H 1.097670 2.145252 2.817042 3.818901 2.643232 22 H 2.781936 2.139854 1.269988 1.926046 1.863907 23 O 3.528490 3.337794 2.682747 3.275105 3.053330 24 C 4.511890 4.137397 3.569018 3.856829 4.175370 25 C 5.547839 4.822394 3.920316 3.805868 4.491225 26 H 6.443959 5.696309 4.900342 4.692219 5.546184 27 H 5.296304 4.315216 3.345043 2.976515 3.998763 28 H 5.988690 5.345058 4.252622 4.180893 4.574920 29 C 5.516990 5.452996 4.964478 5.358431 5.426350 30 H 5.223103 5.444045 5.194391 5.762738 5.628953 31 H 6.399889 6.239134 5.785938 6.048955 6.345631 32 H 5.987885 5.953157 5.267868 5.669318 5.535366 33 C 4.339874 3.896756 3.801372 4.016020 4.680526 34 H 3.939088 3.855554 4.080620 4.521243 4.907240 35 H 3.987123 3.227019 3.200313 3.244064 4.209884 36 H 5.391019 4.898048 4.795595 4.862948 5.701953 37 Br 3.086090 2.350171 3.166889 3.335477 3.416545 6 7 8 9 10 6 H 0.000000 7 C 2.736879 0.000000 8 H 2.541871 1.100446 0.000000 9 C 4.210225 1.533690 2.161666 0.000000 10 H 4.478686 2.165685 2.521417 1.100405 0.000000 11 H 4.724718 2.163267 3.069563 1.100462 1.758097 12 C 5.194735 2.563584 2.784990 1.534181 2.161891 13 H 5.096465 2.792533 2.561821 2.160947 2.510001 14 C 6.617199 3.934331 4.219360 2.561442 2.789758 15 H 6.832783 4.260357 4.452330 2.826906 2.607774 16 H 6.992830 4.257681 4.781489 2.833268 3.159216 17 H 7.366050 4.744161 4.895629 3.514923 3.793939 18 H 5.301757 2.781443 3.090761 2.161084 3.067535 19 H 2.941221 1.096891 1.759667 2.167789 3.074228 20 H 2.638463 2.167688 2.499293 2.806067 2.574293 21 H 3.060856 2.176803 3.075850 2.795796 3.092517 22 H 2.610683 4.128590 4.200181 5.128868 4.929649 23 O 3.681001 4.733803 4.698052 5.436642 4.948784 24 C 4.137696 5.500492 5.198258 6.265567 5.730674 25 C 4.795212 6.657807 6.377065 7.586108 7.151250 26 H 5.511822 7.432219 7.024136 8.363032 7.896685 27 H 4.245420 6.431850 6.178930 7.529237 7.249061 28 H 5.507939 7.231672 7.084238 8.070173 7.594601 29 C 5.487447 6.380567 6.058000 6.848638 6.103286 30 H 5.498080 5.917745 5.595935 6.179968 5.336255 31 H 6.121011 7.154763 6.700708 7.657612 6.911002 32 H 6.149357 6.999856 6.816590 7.398056 6.627958 33 C 3.509133 4.968908 4.391025 5.859882 5.426854 34 H 3.482933 4.329445 3.687283 5.043981 4.535679 35 H 2.679902 4.626980 4.056887 5.752092 5.521909 36 H 4.381760 5.896961 5.201155 6.766421 6.308884 37 Br 2.618767 3.471135 3.909097 4.798784 5.498811 11 12 13 14 15 11 H 0.000000 12 C 2.161997 0.000000 13 H 3.067563 1.099476 0.000000 14 C 2.781127 1.532255 2.162608 0.000000 15 H 3.135537 2.182688 2.530944 1.097245 0.000000 16 H 2.605601 2.182821 3.082796 1.097191 1.769873 17 H 3.791180 2.186158 2.503194 1.096353 1.771186 18 H 2.518513 1.099391 1.756743 2.163328 3.083361 19 H 2.515773 2.806049 3.133451 4.230338 4.793059 20 H 3.147666 4.228098 4.401580 5.256509 5.181797 21 H 2.580801 4.237984 4.760722 5.249589 5.455449 22 H 5.415220 6.491252 6.531937 7.614588 7.527509 23 O 5.790139 6.780061 6.746943 7.729277 7.439398 24 C 6.791964 7.453603 7.225243 8.439332 8.093923 25 C 8.054057 8.804154 8.586729 9.869025 9.583182 26 H 8.916681 9.488261 9.165021 10.555721 10.233390 27 H 7.970456 8.745054 8.555592 9.921262 9.755263 28 H 8.421068 9.379802 9.258554 10.366543 10.045559 29 C 7.387211 7.968902 7.702285 8.740675 8.210902 30 H 6.748234 7.228000 6.955154 7.881762 7.278649 31 H 8.282042 8.668969 8.287662 9.451785 8.897083 32 H 7.806099 8.613982 8.454225 9.307605 8.749377 33 C 6.585092 6.825694 6.411099 7.931769 7.659228 34 H 5.847395 5.920700 5.461740 6.959084 6.640538 35 H 6.453113 6.711710 6.328630 7.960671 7.838235 36 H 7.558386 7.605837 7.073990 8.692867 8.381351 37 Br 4.831074 5.680404 5.964400 7.051605 7.582553 16 17 18 19 20 16 H 0.000000 17 H 1.771219 0.000000 18 H 2.527208 2.508811 0.000000 19 H 4.448195 4.914504 2.574345 0.000000 20 H 5.496197 6.229885 4.756188 3.068579 0.000000 21 H 5.186327 6.234630 4.442437 2.537474 1.760261 22 H 7.858709 8.557097 6.899718 4.738574 2.377648 23 O 8.032450 8.685576 7.382469 5.557054 2.702644 24 C 8.884782 9.315206 8.087644 6.332238 3.705137 25 C 10.280548 10.746887 9.345538 7.356478 4.907707 26 H 11.045252 11.382366 10.050131 8.137324 5.792639 27 H 10.306104 10.787067 9.166834 6.992131 4.858836 28 H 10.691931 11.298975 9.942752 7.942624 5.310434 29 C 9.216947 9.603120 8.751968 7.334403 4.537587 30 H 8.382407 8.727781 8.087909 6.942162 4.174016 31 H 10.010140 10.249231 9.457619 8.093913 5.457686 32 H 9.685773 10.224620 9.404904 7.948834 4.992844 33 C 8.523616 8.689913 7.409414 5.750181 3.692479 34 H 7.602625 7.693779 6.584794 5.208773 3.222285 35 H 8.521186 8.701991 7.145718 5.243141 3.601669 36 H 9.362063 9.379920 8.199463 6.652868 4.760604 37 Br 7.104482 7.759083 5.342715 2.881764 4.086038 21 22 23 24 25 21 H 0.000000 22 H 3.236680 0.000000 23 O 4.003358 1.423262 0.000000 24 C 5.175811 2.360997 1.386988 0.000000 25 C 6.130950 2.938154 2.424164 1.552098 0.000000 26 H 7.108905 3.951717 3.386758 2.226967 1.099632 27 H 5.869985 2.662403 2.722561 2.189046 1.097579 28 H 6.408006 3.282515 2.659829 2.180329 1.097394 29 C 6.128060 3.702902 2.384653 1.549339 2.516057 30 H 5.841345 3.960632 2.638045 2.180786 3.477304 31 H 7.093419 4.559774 3.356127 2.221807 2.789390 32 H 6.436193 4.013433 2.644289 2.181727 2.755559 33 C 5.247109 2.858421 2.437619 1.552497 2.520703 34 H 4.897766 3.175565 2.692506 2.184463 3.481557 35 H 4.919792 2.570654 2.732887 2.191302 2.770070 36 H 6.327867 3.885227 3.394562 2.223360 2.790027 37 Br 3.157363 4.296092 5.619017 6.410584 6.864344 26 27 28 29 30 26 H 0.000000 27 H 1.776406 0.000000 28 H 1.779691 1.771752 0.000000 29 C 2.775039 3.480149 2.770794 0.000000 30 H 3.794706 4.331173 3.768475 1.097489 0.000000 31 H 2.596247 3.796146 3.156408 1.099588 1.780514 32 H 3.105148 3.770114 2.556168 1.097528 1.771758 33 C 2.801666 2.762615 3.479259 2.514543 2.766926 34 H 3.812893 3.769498 4.327788 2.764113 2.562598 35 H 3.151077 2.558248 3.770206 3.480102 3.775775 36 H 2.621379 3.128273 3.805429 2.775728 3.132080 37 Br 7.701347 6.137820 7.350752 7.784936 7.791163 31 32 33 34 35 31 H 0.000000 32 H 1.780001 0.000000 33 C 2.773793 3.476842 0.000000 34 H 3.122787 3.772575 1.097393 0.000000 35 H 3.787396 4.333088 1.097057 1.772518 0.000000 36 H 2.581080 3.786774 1.099572 1.778514 1.774176 37 Br 8.539318 8.255295 6.064253 6.041507 5.210683 36 37 36 H 0.000000 37 Br 6.960799 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.733319 0.134762 -0.621546 2 6 0 -0.002665 -1.051119 -0.031733 3 6 0 1.150434 -1.542274 -0.742717 4 1 0 1.636543 -2.404675 -0.278208 5 1 0 0.971284 -1.724708 -1.808679 6 1 0 0.107348 -1.006242 1.050652 7 6 0 -1.828708 0.755138 0.250816 8 1 0 -1.396286 1.035936 1.223002 9 6 0 -2.478173 1.989252 -0.387436 10 1 0 -1.703219 2.737443 -0.612266 11 1 0 -2.919684 1.708554 -1.355575 12 6 0 -3.558716 2.631519 0.492128 13 1 0 -3.114608 2.921781 1.455125 14 6 0 -4.218196 3.854406 -0.153968 15 1 0 -3.477496 4.633596 -0.373449 16 1 0 -4.706689 3.587428 -1.099444 17 1 0 -4.979120 4.293338 0.502021 18 1 0 -4.327381 1.881004 0.725665 19 1 0 -2.593487 -0.003087 0.459086 20 1 0 0.064107 0.874989 -0.798832 21 1 0 -1.129643 -0.133133 -1.609494 22 1 0 1.957545 -0.561761 -0.736770 23 8 0 2.749017 0.602657 -0.945044 24 6 0 3.667638 0.856239 0.062710 25 6 0 4.750919 -0.253791 0.120533 26 1 0 5.533429 -0.055363 0.867189 27 1 0 4.291153 -1.220590 0.362596 28 1 0 5.230863 -0.350322 -0.861612 29 6 0 4.365364 2.206684 -0.237169 30 1 0 3.616660 3.007169 -0.293278 31 1 0 5.108919 2.482896 0.524360 32 1 0 4.872178 2.156548 -1.209380 33 6 0 2.987897 0.956679 1.454871 34 1 0 2.217212 1.737722 1.437895 35 1 0 2.498047 0.008994 1.710752 36 1 0 3.697981 1.194857 2.259924 37 35 0 -1.658933 -2.709960 0.136575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4194742 0.2543293 0.1676945 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1106.3798129713 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999957 -0.008191 -0.003004 -0.002981 Ang= -1.06 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21627675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 986 925. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 947. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2668 2466. Error on total polarization charges = 0.01070 SCF Done: E(RB3LYP) = -3080.64485850 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0068 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 -0.000052115 -0.000170075 0.000017506 2 6 -0.000271943 -0.000096639 -0.000062975 3 6 0.000135391 0.000036591 -0.000132905 4 1 -0.000053310 -0.000000791 0.000004144 5 1 0.000056164 0.000021921 0.000047685 6 1 0.000068402 0.000121812 0.000028095 7 6 0.000018321 0.000023998 0.000152975 8 1 -0.000032643 0.000018988 -0.000027892 9 6 0.000007335 0.000085730 0.000010194 10 1 0.000012793 -0.000019773 -0.000032396 11 1 0.000003063 -0.000019163 0.000018391 12 6 -0.000000880 -0.000000999 -0.000003262 13 1 0.000003245 -0.000018201 0.000021322 14 6 0.000012080 0.000023328 -0.000003347 15 1 -0.000007661 0.000002704 0.000007072 16 1 0.000026777 -0.000003890 -0.000002235 17 1 0.000003573 -0.000026048 0.000002004 18 1 0.000006501 -0.000015026 -0.000025638 19 1 0.000181734 -0.000036351 -0.000060302 20 1 -0.000043260 -0.000003814 -0.000145945 21 1 0.000019892 0.000003056 -0.000058686 22 1 -0.000090679 -0.000095376 0.000195950 23 8 -0.000213167 0.000063875 -0.000301333 24 6 0.000207988 0.000000889 0.000134280 25 6 0.000148051 -0.000056006 0.000093912 26 1 -0.000044423 -0.000002288 0.000014991 27 1 -0.000015440 0.000055601 -0.000055233 28 1 -0.000021087 0.000094223 -0.000010355 29 6 0.000023887 -0.000076239 0.000018446 30 1 -0.000037524 0.000070626 0.000121772 31 1 0.000003146 0.000018400 0.000000116 32 1 -0.000094940 -0.000018766 0.000003541 33 6 0.000069389 0.000173741 0.000163174 34 1 -0.000003423 -0.000133813 -0.000134348 35 1 -0.000032211 -0.000105118 0.000097515 36 1 -0.000024605 -0.000014556 -0.000050616 37 35 0.000031577 0.000097450 -0.000045620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301333 RMS 0.000083450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304024 RMS 0.000075385 Search for a saddle point. Step number 36 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 28 30 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03792 0.00090 0.00222 0.00294 0.00343 Eigenvalues --- 0.00346 0.00421 0.00425 0.00483 0.00536 Eigenvalues --- 0.00747 0.01196 0.01471 0.01724 0.02437 Eigenvalues --- 0.02941 0.03415 0.03432 0.03769 0.03995 Eigenvalues --- 0.04196 0.04259 0.04342 0.04368 0.04399 Eigenvalues --- 0.04523 0.04550 0.04588 0.04681 0.04705 Eigenvalues --- 0.04734 0.04767 0.04894 0.04907 0.04940 Eigenvalues --- 0.05331 0.05590 0.05873 0.06245 0.06516 Eigenvalues --- 0.06809 0.07103 0.07242 0.07651 0.08126 Eigenvalues --- 0.08560 0.09534 0.09780 0.10379 0.11036 Eigenvalues --- 0.11514 0.11644 0.11945 0.11966 0.12239 Eigenvalues --- 0.12452 0.12877 0.13191 0.13339 0.13803 Eigenvalues --- 0.13975 0.14304 0.14342 0.14776 0.15154 Eigenvalues --- 0.17044 0.17576 0.17996 0.19346 0.19842 Eigenvalues --- 0.22420 0.24198 0.24431 0.24985 0.25898 Eigenvalues --- 0.27526 0.31656 0.32634 0.32743 0.32828 Eigenvalues --- 0.33008 0.33039 0.33108 0.33268 0.33335 Eigenvalues --- 0.33392 0.33751 0.33913 0.33999 0.34036 Eigenvalues --- 0.34161 0.34226 0.34251 0.34357 0.34682 Eigenvalues --- 0.34807 0.34817 0.35192 0.35239 0.35412 Eigenvalues --- 0.35499 0.36414 0.39025 0.39569 0.40423 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 D20 1 0.71059 -0.45135 -0.39463 0.11746 -0.11704 A70 A44 D22 D26 A18 1 -0.10274 0.09173 0.08375 -0.07864 0.07844 RFO step: Lambda0=4.727846670D-07 Lambda=-1.64554948D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12544918 RMS(Int)= 0.00463127 Iteration 2 RMS(Cart)= 0.00910106 RMS(Int)= 0.00012281 Iteration 3 RMS(Cart)= 0.00003789 RMS(Int)= 0.00012203 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85846 0.00011 0.00000 -0.00078 -0.00077 2.85768 R2 2.89428 -0.00016 0.00000 -0.00042 -0.00054 2.89374 R3 2.08321 0.00003 0.00000 0.00021 0.00021 2.08342 R4 2.07430 0.00002 0.00000 0.00021 0.00021 2.07451 R5 2.72302 0.00015 0.00000 -0.00064 -0.00064 2.72238 R6 2.05770 0.00004 0.00000 0.00013 0.00013 2.05783 R7 4.44118 -0.00010 0.00000 0.00415 0.00422 4.44540 R8 2.06647 0.00001 0.00000 0.00008 0.00008 2.06655 R9 2.07152 0.00000 0.00000 -0.00027 -0.00027 2.07125 R10 2.39993 -0.00013 0.00000 0.00506 0.00506 2.40499 R11 2.07954 0.00003 0.00000 0.00012 0.00012 2.07966 R12 2.89825 -0.00003 0.00000 0.00021 0.00021 2.89847 R13 2.07282 -0.00009 0.00000 -0.00070 -0.00078 2.07204 R14 2.07946 0.00000 0.00000 -0.00004 -0.00004 2.07943 R15 2.07957 0.00001 0.00000 0.00013 0.00013 2.07970 R16 2.89918 -0.00003 0.00000 -0.00002 -0.00002 2.89917 R17 2.07771 -0.00001 0.00000 0.00002 0.00002 2.07773 R18 2.89554 -0.00002 0.00000 -0.00002 -0.00002 2.89552 R19 2.07755 -0.00000 0.00000 -0.00004 -0.00004 2.07751 R20 2.07349 -0.00001 0.00000 -0.00006 -0.00006 2.07343 R21 2.07339 0.00002 0.00000 0.00009 0.00009 2.07348 R22 2.07181 -0.00000 0.00000 0.00001 0.00001 2.07181 R23 5.44575 -0.00005 0.00000 0.00342 0.00345 5.44920 R24 2.68957 0.00006 0.00000 -0.01017 -0.01017 2.67940 R25 2.62103 0.00004 0.00000 0.00099 0.00099 2.62202 R26 2.93304 0.00008 0.00000 0.00001 0.00001 2.93305 R27 2.92783 -0.00012 0.00000 -0.00117 -0.00117 2.92666 R28 2.93379 -0.00004 0.00000 -0.00014 -0.00014 2.93365 R29 2.07800 0.00001 0.00000 -0.00007 -0.00007 2.07794 R30 2.07412 -0.00007 0.00000 -0.00037 -0.00037 2.07376 R31 2.07377 -0.00003 0.00000 -0.00014 -0.00014 2.07363 R32 2.07395 -0.00010 0.00000 -0.00043 -0.00043 2.07353 R33 2.07792 0.00000 0.00000 -0.00004 -0.00004 2.07788 R34 2.07403 -0.00008 0.00000 -0.00073 -0.00073 2.07330 R35 2.07377 0.00014 0.00000 0.00109 0.00109 2.07486 R36 2.07314 0.00014 0.00000 0.00070 0.00070 2.07384 R37 2.07789 -0.00003 0.00000 -0.00043 -0.00043 2.07746 A1 2.02743 0.00001 0.00000 0.00363 0.00316 2.03059 A2 1.81288 0.00010 0.00000 -0.00272 -0.00261 1.81027 A3 1.91136 0.00002 0.00000 0.00192 0.00211 1.91347 A4 1.91449 -0.00005 0.00000 -0.00312 -0.00286 1.91162 A5 1.93186 -0.00005 0.00000 0.00008 0.00008 1.93195 A6 1.85491 -0.00001 0.00000 -0.00034 -0.00041 1.85451 A7 2.05033 0.00003 0.00000 0.00178 0.00184 2.05217 A8 1.98678 0.00005 0.00000 -0.00073 -0.00074 1.98604 A9 1.81406 -0.00001 0.00000 0.00214 0.00195 1.81602 A10 2.00828 -0.00003 0.00000 -0.00274 -0.00276 2.00552 A11 1.93768 -0.00009 0.00000 -0.00119 -0.00097 1.93671 A12 1.59991 0.00003 0.00000 0.00111 0.00100 1.60091 A13 1.99868 0.00004 0.00000 -0.00241 -0.00247 1.99621 A14 1.98859 -0.00010 0.00000 0.00402 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0.00000 0.00007 0.00007 1.90551 A34 1.90972 0.00004 0.00000 0.00025 0.00025 1.90997 A35 1.85103 -0.00001 0.00000 -0.00004 -0.00004 1.85099 A36 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A37 1.93966 -0.00000 0.00000 -0.00014 -0.00014 1.93952 A38 1.93990 -0.00002 0.00000 -0.00009 -0.00009 1.93981 A39 1.94544 0.00000 0.00000 0.00013 0.00013 1.94557 A40 1.87651 0.00001 0.00000 -0.00002 -0.00002 1.87649 A41 1.87958 0.00001 0.00000 0.00021 0.00021 1.87979 A42 1.87970 0.00000 0.00000 -0.00007 -0.00007 1.87963 A43 1.98443 0.00003 0.00000 -0.01415 -0.01517 1.96926 A44 1.99497 -0.00030 0.00000 -0.01009 -0.01009 1.98488 A45 1.93753 0.00009 0.00000 0.00098 0.00098 1.93851 A46 1.89335 0.00002 0.00000 0.00034 0.00034 1.89369 A47 1.95345 -0.00011 0.00000 -0.00288 -0.00288 1.95057 A48 1.89259 -0.00009 0.00000 -0.00034 -0.00034 1.89225 A49 1.89489 0.00004 0.00000 0.00146 0.00146 1.89635 A50 1.89057 0.00005 0.00000 0.00048 0.00048 1.89105 A51 1.97459 -0.00003 0.00000 -0.00126 -0.00126 1.97333 A52 1.92391 -0.00002 0.00000 -0.00097 -0.00097 1.92293 A53 1.91220 0.00002 0.00000 0.00158 0.00158 1.91378 A54 1.88314 0.00001 0.00000 0.00006 0.00005 1.88319 A55 1.88846 -0.00001 0.00000 -0.00027 -0.00026 1.88819 A56 1.87874 0.00004 0.00000 0.00096 0.00096 1.87970 A57 1.91604 -0.00002 0.00000 0.00189 0.00189 1.91793 A58 1.97081 0.00003 0.00000 -0.00007 -0.00007 1.97074 A59 1.91728 -0.00002 0.00000 -0.00218 -0.00218 1.91510 A60 1.88967 -0.00003 0.00000 -0.00067 -0.00067 1.88901 A61 1.87869 0.00003 0.00000 0.00080 0.00080 1.87949 A62 1.88883 0.00001 0.00000 0.00026 0.00026 1.88909 A63 1.91735 -0.00015 0.00000 -0.00290 -0.00290 1.91445 A64 1.92705 -0.00001 0.00000 0.00004 0.00003 1.92709 A65 1.96904 0.00007 0.00000 0.00125 0.00125 1.97029 A66 1.88057 0.00003 0.00000 -0.00083 -0.00083 1.87974 A67 1.88671 0.00006 0.00000 0.00133 0.00133 1.88804 A68 1.88042 0.00002 0.00000 0.00112 0.00112 1.88154 A69 1.13024 -0.00001 0.00000 0.00982 0.00935 1.13959 A70 3.08751 -0.00005 0.00000 -0.01766 -0.01765 3.06986 A71 3.31887 -0.00030 0.00000 -0.02107 -0.02109 3.29778 D1 -2.99696 -0.00011 0.00000 -0.02102 -0.02118 -3.01814 D2 -0.57542 -0.00005 0.00000 -0.02435 -0.02448 -0.59990 D3 1.13829 -0.00000 0.00000 -0.02229 -0.02263 1.11565 D4 -0.89328 -0.00010 0.00000 -0.02479 -0.02483 -0.91811 D5 1.52825 -0.00005 0.00000 -0.02812 -0.02813 1.50012 D6 -3.04123 0.00000 0.00000 -0.02606 -0.02628 -3.06751 D7 1.08230 -0.00006 0.00000 -0.02571 -0.02569 1.05661 D8 -2.77934 -0.00001 0.00000 -0.02903 -0.02899 -2.80833 D9 -1.06564 0.00004 0.00000 -0.02697 -0.02714 -1.09278 D10 0.97282 0.00004 0.00000 -0.04484 -0.04489 0.92793 D11 3.09569 0.00006 0.00000 -0.04574 -0.04573 3.04996 D12 -1.04835 -0.00001 0.00000 -0.04647 -0.04640 -1.09475 D13 -1.07541 -0.00005 0.00000 -0.04141 -0.04148 -1.11689 D14 1.04746 -0.00004 0.00000 -0.04230 -0.04231 1.00515 D15 -3.09658 -0.00010 0.00000 -0.04304 -0.04298 -3.13956 D16 -3.11677 0.00003 0.00000 -0.03914 -0.03930 3.12712 D17 -0.99390 0.00004 0.00000 -0.04004 -0.04013 -1.03403 D18 1.14524 -0.00002 0.00000 -0.04078 -0.04080 1.10444 D19 -3.13361 0.00013 0.00000 -0.00395 -0.00394 -3.13755 D20 -0.88292 0.00007 0.00000 -0.00107 -0.00106 -0.88398 D21 1.07602 0.00018 0.00000 0.00583 0.00585 1.08187 D22 0.73669 0.00004 0.00000 -0.00143 -0.00144 0.73525 D23 2.98738 -0.00002 0.00000 0.00145 0.00144 2.98882 D24 -1.33686 0.00009 0.00000 0.00836 0.00835 -1.32851 D25 -1.04993 0.00007 0.00000 -0.00074 -0.00075 -1.05068 D26 1.20076 0.00001 0.00000 0.00214 0.00213 1.20289 D27 -3.12348 0.00012 0.00000 0.00905 0.00904 -3.11444 D28 -0.55374 0.00004 0.00000 0.03221 0.03224 -0.52150 D29 -2.77383 0.00007 0.00000 0.02930 0.02925 -2.74458 D30 1.45464 0.00010 0.00000 0.03209 0.03205 1.48669 D31 1.56112 0.00026 0.00000 0.10045 0.10055 1.66167 D32 -0.62097 0.00026 0.00000 0.11770 0.11766 -0.50331 D33 -2.66992 0.00027 0.00000 0.10645 0.10639 -2.56353 D34 -0.99055 -0.00004 0.00000 -0.00109 -0.00127 -0.99181 D35 1.02994 -0.00005 0.00000 -0.00124 -0.00142 1.02852 D36 -3.12306 -0.00009 0.00000 -0.00193 -0.00212 -3.12518 D37 1.13041 0.00001 0.00000 -0.00062 -0.00064 1.12977 D38 -3.13229 -0.00000 0.00000 -0.00077 -0.00079 -3.13308 D39 -1.00211 -0.00004 0.00000 -0.00146 -0.00149 -1.00360 D40 -3.12188 0.00004 0.00000 -0.00021 -0.00000 -3.12188 D41 -1.10139 0.00003 0.00000 -0.00036 -0.00016 -1.10155 D42 1.02879 -0.00000 0.00000 -0.00105 -0.00085 1.02794 D43 0.36780 0.00004 0.00000 0.06566 0.06544 0.43323 D44 -1.68206 -0.00004 0.00000 0.06317 0.06314 -1.61892 D45 2.54000 -0.00008 0.00000 0.06343 0.06336 2.60336 D46 1.02082 0.00002 0.00000 -0.01696 -0.01696 1.00386 D47 -3.12964 0.00004 0.00000 -0.01681 -0.01681 3.13673 D48 -0.99535 0.00001 0.00000 -0.01701 -0.01701 -1.01236 D49 -1.11489 -0.00003 0.00000 -0.01771 -0.01771 -1.13260 D50 1.01784 -0.00001 0.00000 -0.01756 -0.01756 1.00028 D51 -3.13106 -0.00004 0.00000 -0.01775 -0.01775 3.13437 D52 -3.13090 -0.00002 0.00000 -0.01723 -0.01723 3.13506 D53 -0.99818 0.00000 0.00000 -0.01708 -0.01708 -1.01526 D54 1.13611 -0.00003 0.00000 -0.01728 -0.01728 1.11884 D55 -1.03760 -0.00001 0.00000 -0.00838 -0.00838 -1.04599 D56 1.05162 -0.00002 0.00000 -0.00856 -0.00856 1.04305 D57 -3.13443 -0.00003 0.00000 -0.00864 -0.00864 3.14012 D58 1.09258 -0.00000 0.00000 -0.00831 -0.00831 1.08427 D59 -3.10138 -0.00001 0.00000 -0.00849 -0.00849 -3.10987 D60 -1.00425 -0.00002 0.00000 -0.00856 -0.00856 -1.01281 D61 3.11427 0.00001 0.00000 -0.00822 -0.00822 3.10605 D62 -1.07969 0.00000 0.00000 -0.00840 -0.00840 -1.08809 D63 1.01745 -0.00001 0.00000 -0.00847 -0.00847 1.00897 D64 0.12790 -0.00002 0.00000 -0.06543 -0.06507 0.06283 D65 1.14680 0.00020 0.00000 0.07209 0.07209 1.21889 D66 -3.05853 0.00016 0.00000 0.07247 0.07247 -2.98607 D67 -0.97358 0.00017 0.00000 0.07152 0.07152 -0.90205 D68 3.07934 0.00005 0.00000 0.01112 0.01112 3.09045 D69 -1.09367 0.00002 0.00000 0.00963 0.00963 -1.08404 D70 0.97070 0.00007 0.00000 0.01118 0.01118 0.98187 D71 1.00103 0.00002 0.00000 0.01033 0.01033 1.01136 D72 3.11121 -0.00001 0.00000 0.00884 0.00884 3.12005 D73 -1.10761 0.00004 0.00000 0.01039 0.01039 -1.09722 D74 -1.04951 -0.00000 0.00000 0.00914 0.00914 -1.04037 D75 1.06067 -0.00004 0.00000 0.00765 0.00765 1.06832 D76 3.12504 0.00001 0.00000 0.00920 0.00920 3.13424 D77 1.02550 -0.00001 0.00000 0.02699 0.02699 1.05249 D78 3.13587 -0.00004 0.00000 0.02744 0.02744 -3.11988 D79 -1.03715 -0.00002 0.00000 0.02619 0.02619 -1.01096 D80 3.13142 0.00006 0.00000 0.02817 0.02817 -3.12359 D81 -1.04139 0.00003 0.00000 0.02862 0.02862 -1.01277 D82 1.06878 0.00005 0.00000 0.02737 0.02737 1.09615 D83 -1.09846 0.00008 0.00000 0.02999 0.02999 -1.06847 D84 1.01191 0.00006 0.00000 0.03044 0.03044 1.04235 D85 3.12208 0.00007 0.00000 0.02919 0.02919 -3.13192 D86 -0.99776 0.00008 0.00000 0.01019 0.01019 -0.98757 D87 1.07394 0.00002 0.00000 0.00739 0.00739 1.08133 D88 -3.10409 0.00007 0.00000 0.00970 0.00970 -3.09440 D89 3.14067 0.00002 0.00000 0.00983 0.00983 -3.13268 D90 -1.07082 -0.00005 0.00000 0.00703 0.00703 -1.06378 D91 1.03433 0.00001 0.00000 0.00934 0.00934 1.04368 D92 1.08884 0.00007 0.00000 0.00917 0.00917 1.09800 D93 -3.12265 0.00001 0.00000 0.00636 0.00636 -3.11628 D94 -1.01750 0.00006 0.00000 0.00868 0.00868 -1.00882 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.562232 0.001800 NO RMS Displacement 0.129504 0.001200 NO Predicted change in Energy=-9.078175D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038765 -0.328457 0.207173 2 6 0 0.141691 -0.089840 1.696896 3 6 0 1.452094 0.150894 2.244881 4 1 0 1.466293 0.312734 3.326319 5 1 0 2.204153 -0.590768 1.952164 6 1 0 -0.646179 0.547728 2.095138 7 6 0 -1.376557 -0.414276 -0.371089 8 1 0 -1.943346 0.479802 -0.070265 9 6 0 -1.392118 -0.528820 -1.900531 10 1 0 -0.854732 0.325631 -2.338684 11 1 0 -0.833341 -1.427054 -2.204030 12 6 0 -2.806299 -0.592395 -2.491919 13 1 0 -3.367077 0.301589 -2.183383 14 6 0 -2.819182 -0.699964 -4.020329 15 1 0 -2.323544 0.163362 -4.481720 16 1 0 -2.293498 -1.601926 -4.358040 17 1 0 -3.842631 -0.744848 -4.410886 18 1 0 -3.340339 -1.450539 -2.059482 19 1 0 -1.893191 -1.273406 0.073032 20 1 0 0.564953 0.534662 -0.232888 21 1 0 0.623678 -1.216540 -0.065422 22 1 0 1.829105 1.220235 1.666910 23 8 0 2.308511 2.271638 0.845263 24 6 0 2.128314 3.534033 1.392148 25 6 0 3.060024 3.750782 2.614425 26 1 0 2.980990 4.760491 3.042627 27 1 0 2.820381 3.029169 3.405689 28 1 0 4.103291 3.585588 2.317075 29 6 0 2.479539 4.590641 0.315691 30 1 0 1.821147 4.470755 -0.553868 31 1 0 2.382028 5.623055 0.681288 32 1 0 3.511942 4.443134 -0.025045 33 6 0 0.659751 3.762690 1.840541 34 1 0 -0.015773 3.604493 0.989556 35 1 0 0.382785 3.046034 2.624149 36 1 0 0.485247 4.774483 2.233446 37 35 0 -0.830271 -2.007861 2.650990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512220 0.000000 3 C 2.525773 1.440623 0.000000 4 H 3.489704 2.138143 1.093573 0.000000 5 H 2.793333 2.137718 1.096056 1.802514 0.000000 6 H 2.191178 1.088958 2.140712 2.456332 3.072622 7 C 1.531302 2.585904 3.894096 4.720293 4.272018 8 H 2.158476 2.791905 4.122753 4.815634 4.736886 9 C 2.555384 3.935322 5.073066 6.016535 5.270698 10 H 2.776248 4.177486 5.134301 6.122057 5.348639 11 H 2.789513 4.237459 5.244611 6.236982 5.215332 12 C 3.930540 5.146783 6.412773 7.275039 6.697350 13 H 4.208501 5.246070 6.546499 7.329285 6.995546 14 C 5.116410 6.467278 7.630243 8.565284 7.804902 15 H 5.273339 6.657086 7.713803 8.680475 7.903392 16 H 5.282267 6.699165 7.791046 8.766489 7.814728 17 H 6.046907 7.321808 8.551942 9.442855 8.779279 18 H 4.220797 5.299661 6.637736 7.430995 6.897383 19 H 2.154849 2.859810 4.235150 4.938203 4.559096 20 H 1.102498 2.072009 2.659630 3.678263 2.954322 21 H 1.097781 2.146516 2.809564 3.814785 2.638209 22 H 2.781115 2.136484 1.272666 1.925832 1.871300 23 O 3.509901 3.316167 2.681405 3.271433 3.070747 24 C 4.548539 4.143911 3.553879 3.815239 4.163334 25 C 5.618101 4.910082 3.959949 3.855767 4.474390 26 H 6.526399 5.779128 4.921616 4.707157 5.516209 27 H 5.407545 4.452366 3.391777 3.036259 3.949230 28 H 6.024269 5.439455 4.339491 4.322488 4.602373 29 C 5.492420 5.411115 4.948613 5.328323 5.440669 30 H 5.175761 5.355888 5.160464 5.698325 5.660910 31 H 6.413748 6.219947 5.766640 6.002854 6.344947 32 H 5.906350 5.905212 5.274359 5.698817 5.564157 33 C 4.448707 3.889859 3.719726 3.841906 4.620631 34 H 4.010386 3.764734 3.956996 4.300309 4.843026 35 H 4.165011 3.278968 3.109518 3.022906 4.122533 36 H 5.508641 4.905869 4.723611 4.697236 5.640894 37 Br 3.089962 2.352405 3.167703 3.333982 3.421146 6 7 8 9 10 6 H 0.000000 7 C 2.746121 0.000000 8 H 2.525119 1.100509 0.000000 9 C 4.204849 1.533804 2.161260 0.000000 10 H 4.444277 2.165916 2.520828 1.100386 0.000000 11 H 4.734727 2.163441 3.069392 1.100531 1.757981 12 C 5.196835 2.563944 2.785445 1.534173 2.162143 13 H 5.076379 2.785506 2.554220 2.161030 2.517255 14 C 6.608905 3.934429 4.214492 2.561122 2.781877 15 H 6.798261 4.257667 4.439101 2.830054 2.603140 16 H 6.998442 4.259938 4.779248 2.829027 3.140593 17 H 7.363180 4.744551 4.893674 3.514764 3.790447 18 H 5.339704 2.789435 3.103996 2.161109 3.067731 19 H 2.993407 1.096476 1.759769 2.168048 3.074360 20 H 2.624255 2.165419 2.514163 2.782473 2.548250 21 H 3.064833 2.176695 3.076884 2.811408 3.119569 22 H 2.600514 4.135376 4.218697 5.114891 4.903884 23 O 3.642011 4.719467 4.703951 5.392273 4.891888 24 C 4.136426 5.566171 5.295790 6.304122 5.754260 25 C 4.925967 6.778219 6.552906 7.649927 7.182636 26 H 5.639278 7.577591 7.229348 8.457878 7.958596 27 H 4.460059 6.613294 6.424533 7.652477 7.335761 28 H 5.642279 7.297525 7.204659 8.057052 7.542242 29 C 5.411255 6.355339 6.050609 6.790453 6.029376 30 H 5.338077 5.841425 5.507539 6.093794 5.246709 31 H 6.076837 7.189146 6.762155 7.665216 6.903589 32 H 6.079419 6.900116 6.743160 7.231016 6.432309 33 C 3.479404 5.146348 4.604850 6.051681 5.618981 34 H 3.311123 4.455737 3.821315 5.227926 4.746785 35 H 2.753208 4.903109 4.388200 6.033456 5.793251 36 H 4.377752 6.096978 5.445129 6.981353 6.518604 37 Br 2.621812 3.459900 3.851316 4.818670 5.508415 11 12 13 14 15 11 H 0.000000 12 C 2.161504 0.000000 13 H 3.067320 1.099488 0.000000 14 C 2.787681 1.532245 2.162791 0.000000 15 H 3.152459 2.182551 2.527928 1.097210 0.000000 16 H 2.608141 2.182779 3.083030 1.097237 1.769870 17 H 3.793606 2.186244 2.506582 1.096356 1.771296 18 H 2.511271 1.099369 1.756707 2.163305 3.083145 19 H 2.516327 2.806513 3.121596 4.235788 4.795338 20 H 3.112709 4.211747 4.395409 5.226986 5.151102 21 H 2.596317 4.247609 4.766194 5.268911 5.485793 22 H 5.392674 6.486020 6.532150 7.591997 7.494472 23 O 5.731470 6.745424 6.728008 7.667962 7.367327 24 C 6.805607 7.514238 7.309750 8.467547 8.104491 25 C 8.073771 8.907955 8.730608 9.919383 9.602481 26 H 8.964499 9.632097 9.353659 10.646310 10.290163 27 H 8.042173 8.919475 8.772802 10.042751 9.842968 28 H 8.362853 9.398106 9.319076 10.317426 9.961900 29 C 7.316886 7.917488 7.669697 8.652631 8.104662 30 H 6.674841 7.127747 6.852367 7.764364 7.152630 31 H 8.268476 8.695964 8.341256 9.441311 8.866076 32 H 7.621586 8.447614 8.314549 9.082780 8.498900 33 C 6.746949 7.053401 6.662322 8.146659 7.862963 34 H 6.015304 6.125485 5.675206 7.175403 6.863093 35 H 6.693190 7.041489 6.686241 8.272496 8.131875 36 H 7.738794 7.871895 7.372623 8.944190 8.616565 37 Br 4.889639 5.688387 5.927910 7.083280 7.603922 16 17 18 19 20 16 H 0.000000 17 H 1.771211 0.000000 18 H 2.530250 2.505873 0.000000 19 H 4.461229 4.917846 2.583259 0.000000 20 H 5.454597 6.206417 4.746448 3.066784 0.000000 21 H 5.204326 6.249278 4.443474 2.521316 1.760170 22 H 7.826907 8.542233 6.909571 4.755437 2.382713 23 O 7.953449 8.634978 7.362177 5.551394 2.686911 24 C 8.887922 9.361421 8.164917 6.405001 3.752475 25 C 10.292082 10.826464 9.479651 7.499032 4.967494 26 H 11.093712 11.507624 10.225830 8.305664 5.867186 27 H 10.386255 10.942476 9.374985 7.199758 4.954671 28 H 10.601244 11.276339 9.996222 8.037621 5.322622 29 C 9.108981 9.527739 8.718272 7.318927 4.518578 30 H 8.263140 8.611474 7.998096 6.869112 4.144139 31 H 9.972749 10.258012 9.502264 8.136869 5.479893 32 H 9.435080 10.012019 9.264344 7.867904 4.899398 33 C 8.713391 8.925787 7.641246 5.916406 3.837741 34 H 7.803308 7.919999 6.775155 5.306469 3.354918 35 H 8.804373 9.039726 7.484465 5.508705 3.808259 36 H 9.582678 9.661299 8.474387 6.848454 4.905634 37 Br 7.171633 7.780721 5.366525 2.883590 4.089966 21 22 23 24 25 21 H 0.000000 22 H 3.223647 0.000000 23 O 3.979371 1.417879 0.000000 24 C 5.191954 2.349187 1.387514 0.000000 25 C 6.147491 2.969278 2.425401 1.552103 0.000000 26 H 7.137351 3.968986 3.387480 2.226058 1.099598 27 H 5.907636 2.697818 2.718758 2.188194 1.097385 28 H 6.390965 3.345076 2.667195 2.181441 1.097320 29 C 6.108422 3.688969 2.384842 1.548722 2.515254 30 H 5.832481 3.936724 2.651642 2.181462 3.477248 31 H 7.101368 4.545546 3.356231 2.221194 2.775266 32 H 6.354180 4.010203 2.630794 2.179296 2.765932 33 C 5.331672 2.803856 2.435615 1.552422 2.521973 34 H 4.976368 3.089833 2.683210 2.182694 3.481684 35 H 5.045925 2.518271 2.733595 2.191538 2.768460 36 H 6.418436 3.841822 3.393461 2.223998 2.796889 37 Br 3.181046 4.296662 5.605954 6.407066 6.949655 26 27 28 29 30 26 H 0.000000 27 H 1.776256 0.000000 28 H 1.779433 1.772156 0.000000 29 C 2.777855 3.478858 2.766268 0.000000 30 H 3.789981 4.330673 3.772799 1.097262 0.000000 31 H 2.584317 3.787184 3.128868 1.099566 1.779885 32 H 3.129415 3.774585 2.563319 1.097140 1.771780 33 C 2.797993 2.766959 3.480864 2.514417 2.753795 34 H 3.812088 3.769942 4.327742 2.766435 2.550851 35 H 3.140884 2.559876 3.771946 3.480109 3.768090 36 H 2.623681 3.142154 3.809292 2.772866 3.105801 37 Br 7.777511 6.266458 7.465803 7.742654 7.698935 31 32 33 34 35 31 H 0.000000 32 H 1.779838 0.000000 33 C 2.787663 3.475400 0.000000 34 H 3.149456 3.765303 1.097968 0.000000 35 H 3.796408 4.331482 1.097427 1.772743 0.000000 36 H 2.593656 3.790971 1.099342 1.779652 1.775016 37 Br 8.510550 8.223826 6.014670 5.909508 5.197508 36 37 36 H 0.000000 37 Br 6.921353 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.758606 0.139824 -0.627915 2 6 0 -0.001445 -1.028532 -0.037610 3 6 0 1.161755 -1.496495 -0.747098 4 1 0 1.666416 -2.344896 -0.276529 5 1 0 0.990827 -1.687256 -1.812806 6 1 0 0.110945 -0.977638 1.044336 7 6 0 -1.886504 0.721415 0.229107 8 1 0 -1.491538 0.965281 1.226930 9 6 0 -2.516312 1.978527 -0.383726 10 1 0 -1.736483 2.736970 -0.549496 11 1 0 -2.920057 1.735589 -1.378281 12 6 0 -3.632351 2.582503 0.478456 13 1 0 -3.231069 2.819155 1.474369 14 6 0 -4.255211 3.842004 -0.132671 15 1 0 -3.502733 4.628661 -0.269851 16 1 0 -4.693842 3.629566 -1.115728 17 1 0 -5.048903 4.247525 0.505767 18 1 0 -4.414776 1.826804 0.637650 19 1 0 -2.654895 -0.046393 0.378458 20 1 0 0.019874 0.905290 -0.781315 21 1 0 -1.128314 -0.126904 -1.626561 22 1 0 1.947029 -0.495085 -0.732913 23 8 0 2.696144 0.697264 -0.898779 24 6 0 3.675041 0.880509 0.067335 25 6 0 4.827892 -0.144302 -0.105062 26 1 0 5.647301 0.004279 0.612996 27 1 0 4.448387 -1.165990 0.022942 28 1 0 5.242120 -0.066788 -1.118234 29 6 0 4.259872 2.305927 -0.089811 30 1 0 3.466776 3.051904 0.046210 31 1 0 5.062066 2.521396 0.630679 32 1 0 4.664739 2.430604 -1.101866 33 6 0 3.099708 0.743824 1.502718 34 1 0 2.275515 1.456084 1.640292 35 1 0 2.698261 -0.265406 1.659698 36 1 0 3.849931 0.932421 2.283839 37 35 0 -1.619422 -2.726986 0.139066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4189717 0.2527991 0.1669241 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.3337520937 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999942 -0.008755 -0.001994 -0.005996 Ang= -1.24 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21853803. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 672. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2686 2587. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 438. Iteration 1 A^-1*A deviation from orthogonality is 3.81D-15 for 2005 1979. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -3080.64489209 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0068 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 0.000054839 0.000127630 -0.000068170 2 6 0.000229310 0.000190683 0.000110417 3 6 -0.000203775 0.000031652 0.000132627 4 1 0.000118028 -0.000038802 0.000020690 5 1 -0.000047417 -0.000000181 -0.000090261 6 1 -0.000049633 -0.000104059 -0.000078182 7 6 0.000077307 -0.000079138 -0.000092806 8 1 0.000097662 0.000007733 0.000038080 9 6 -0.000030683 -0.000141663 -0.000026327 10 1 -0.000039752 0.000049378 0.000042273 11 1 0.000040665 0.000047735 -0.000039159 12 6 0.000015729 -0.000034308 0.000013588 13 1 0.000000857 0.000003675 -0.000038494 14 6 -0.000000202 -0.000036567 0.000002599 15 1 0.000013549 -0.000004002 -0.000005836 16 1 -0.000005270 -0.000003258 -0.000001450 17 1 0.000005649 0.000005658 -0.000000783 18 1 0.000003271 0.000000727 0.000022735 19 1 -0.000161854 0.000017450 0.000084230 20 1 0.000016335 0.000148626 0.000201583 21 1 -0.000014001 0.000013168 0.000004909 22 1 0.000108494 0.000107545 -0.000226547 23 8 0.000323733 -0.000253662 0.000241605 24 6 -0.000475928 0.000041647 -0.000110364 25 6 -0.000147449 -0.000001379 -0.000062263 26 1 -0.000007814 0.000009145 0.000017508 27 1 0.000083970 -0.000160206 0.000069645 28 1 -0.000044389 -0.000157710 0.000014792 29 6 0.000113963 0.000266574 -0.000012871 30 1 -0.000007879 -0.000045837 -0.000165987 31 1 -0.000096010 -0.000016908 0.000012921 32 1 0.000145449 0.000057707 -0.000004306 33 6 -0.000171646 -0.000379982 -0.000163616 34 1 0.000053943 0.000172639 0.000295822 35 1 0.000014998 0.000233390 -0.000058431 36 1 0.000009552 0.000043354 -0.000030524 37 35 -0.000023603 -0.000118451 -0.000049647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475928 RMS 0.000119245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400641 RMS 0.000100581 Search for a saddle point. Step number 37 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 25 27 29 30 31 32 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03803 0.00118 0.00200 0.00279 0.00321 Eigenvalues --- 0.00348 0.00415 0.00440 0.00504 0.00544 Eigenvalues --- 0.00722 0.01192 0.01457 0.01716 0.02420 Eigenvalues --- 0.02934 0.03387 0.03427 0.03768 0.03992 Eigenvalues --- 0.04197 0.04259 0.04342 0.04365 0.04393 Eigenvalues --- 0.04509 0.04548 0.04587 0.04683 0.04702 Eigenvalues --- 0.04734 0.04779 0.04894 0.04907 0.04940 Eigenvalues --- 0.05317 0.05576 0.05875 0.06265 0.06548 Eigenvalues --- 0.06809 0.07102 0.07246 0.07671 0.08107 Eigenvalues --- 0.08536 0.09580 0.09764 0.10371 0.11019 Eigenvalues --- 0.11519 0.11630 0.11946 0.11964 0.12227 Eigenvalues --- 0.12450 0.12896 0.13209 0.13343 0.13803 Eigenvalues --- 0.13957 0.14295 0.14349 0.14786 0.15154 Eigenvalues --- 0.17044 0.17581 0.17991 0.19321 0.19917 Eigenvalues --- 0.22417 0.24199 0.24429 0.24984 0.25903 Eigenvalues --- 0.27488 0.31655 0.32590 0.32743 0.32828 Eigenvalues --- 0.33007 0.33039 0.33107 0.33264 0.33335 Eigenvalues --- 0.33392 0.33747 0.33914 0.34000 0.34035 Eigenvalues --- 0.34162 0.34226 0.34251 0.34356 0.34681 Eigenvalues --- 0.34807 0.34817 0.35192 0.35238 0.35412 Eigenvalues --- 0.35499 0.36412 0.39024 0.39561 0.40441 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71080 -0.45135 -0.39504 -0.11829 0.11746 A70 A44 D22 D26 A18 1 -0.09985 0.09316 0.08282 -0.07973 0.07588 RFO step: Lambda0=1.868877850D-06 Lambda=-1.06430533D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06229212 RMS(Int)= 0.00115429 Iteration 2 RMS(Cart)= 0.00207443 RMS(Int)= 0.00003887 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00003886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85768 -0.00015 0.00000 0.00042 0.00043 2.85811 R2 2.89374 0.00006 0.00000 0.00018 0.00014 2.89388 R3 2.08342 0.00004 0.00000 0.00004 0.00004 2.08346 R4 2.07451 -0.00002 0.00000 -0.00006 -0.00006 2.07445 R5 2.72238 -0.00022 0.00000 0.00050 0.00050 2.72289 R6 2.05783 -0.00005 0.00000 -0.00001 -0.00001 2.05782 R7 4.44540 0.00011 0.00000 -0.00374 -0.00372 4.44168 R8 2.06655 0.00002 0.00000 -0.00001 -0.00001 2.06654 R9 2.07125 -0.00001 0.00000 0.00017 0.00017 2.07142 R10 2.40499 -0.00000 0.00000 -0.00352 -0.00352 2.40147 R11 2.07966 -0.00003 0.00000 -0.00008 -0.00008 2.07958 R12 2.89847 0.00001 0.00000 -0.00012 -0.00012 2.89835 R13 2.07204 0.00008 0.00000 0.00038 0.00036 2.07240 R14 2.07943 -0.00000 0.00000 0.00003 0.00003 2.07946 R15 2.07970 -0.00001 0.00000 -0.00006 -0.00006 2.07964 R16 2.89917 0.00000 0.00000 -0.00010 -0.00010 2.89907 R17 2.07773 -0.00000 0.00000 -0.00001 -0.00001 2.07772 R18 2.89552 -0.00000 0.00000 0.00001 0.00001 2.89553 R19 2.07751 0.00001 0.00000 0.00002 0.00002 2.07752 R20 2.07343 0.00000 0.00000 0.00002 0.00002 2.07344 R21 2.07348 -0.00000 0.00000 -0.00002 -0.00002 2.07346 R22 2.07181 -0.00000 0.00000 -0.00001 -0.00001 2.07180 R23 5.44920 -0.00005 0.00000 -0.00996 -0.00996 5.43924 R24 2.67940 -0.00021 0.00000 0.00567 0.00567 2.68508 R25 2.62202 -0.00002 0.00000 -0.00050 -0.00050 2.62153 R26 2.93305 -0.00008 0.00000 0.00012 0.00012 2.93317 R27 2.92666 0.00034 0.00000 0.00101 0.00101 2.92767 R28 2.93365 0.00008 0.00000 0.00009 0.00009 2.93374 R29 2.07794 0.00001 0.00000 0.00010 0.00010 2.07803 R30 2.07376 0.00014 0.00000 0.00021 0.00021 2.07397 R31 2.07363 -0.00001 0.00000 0.00006 0.00006 2.07370 R32 2.07353 0.00014 0.00000 0.00031 0.00031 2.07384 R33 2.07788 -0.00001 0.00000 -0.00001 -0.00001 2.07787 R34 2.07330 0.00014 0.00000 0.00048 0.00048 2.07377 R35 2.07486 -0.00029 0.00000 -0.00079 -0.00079 2.07407 R36 2.07384 -0.00020 0.00000 -0.00044 -0.00044 2.07340 R37 2.07746 0.00003 0.00000 0.00025 0.00025 2.07771 A1 2.03059 -0.00001 0.00000 -0.00070 -0.00085 2.02974 A2 1.81027 -0.00012 0.00000 0.00086 0.00088 1.81115 A3 1.91347 -0.00001 0.00000 -0.00147 -0.00139 1.91208 A4 1.91162 0.00012 0.00000 0.00162 0.00171 1.91333 A5 1.93195 -0.00002 0.00000 -0.00044 -0.00045 1.93149 A6 1.85451 0.00004 0.00000 0.00037 0.00035 1.85485 A7 2.05217 -0.00007 0.00000 -0.00197 -0.00197 2.05020 A8 1.98604 -0.00007 0.00000 0.00031 0.00030 1.98634 A9 1.81602 0.00003 0.00000 -0.00041 -0.00043 1.81558 A10 2.00552 0.00013 0.00000 0.00203 0.00203 2.00756 A11 1.93671 -0.00001 0.00000 -0.00047 -0.00041 1.93630 A12 1.60091 0.00000 0.00000 0.00084 0.00079 1.60170 A13 1.99621 -0.00000 0.00000 0.00180 0.00178 1.99799 A14 1.99267 -0.00003 0.00000 -0.00291 -0.00289 1.98977 A15 1.81020 0.00001 0.00000 0.00355 0.00354 1.81374 A16 1.93407 0.00003 0.00000 -0.00083 -0.00083 1.93324 A17 1.89748 0.00011 0.00000 0.00282 0.00280 1.90029 A18 1.81730 -0.00012 0.00000 -0.00435 -0.00435 1.81295 A19 1.90420 -0.00009 0.00000 -0.00069 -0.00069 1.90351 A20 1.97155 0.00009 0.00000 0.00045 0.00057 1.97212 A21 1.90334 0.00004 0.00000 0.00021 0.00003 1.90336 A22 1.90500 0.00005 0.00000 0.00088 0.00084 1.90584 A23 1.85790 -0.00002 0.00000 -0.00024 -0.00018 1.85772 A24 1.91835 -0.00009 0.00000 -0.00066 -0.00061 1.91774 A25 1.91145 -0.00000 0.00000 0.00010 0.00010 1.91155 A26 1.90794 0.00002 0.00000 -0.00035 -0.00035 1.90759 A27 1.97885 -0.00003 0.00000 0.00000 0.00000 1.97885 A28 1.85043 -0.00000 0.00000 0.00009 0.00009 1.85052 A29 1.90588 0.00003 0.00000 0.00005 0.00005 1.90593 A30 1.90487 -0.00000 0.00000 0.00011 0.00011 1.90499 A31 1.90528 0.00000 0.00000 0.00019 0.00019 1.90547 A32 1.97705 0.00002 0.00000 0.00006 0.00006 1.97711 A33 1.90551 -0.00001 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0.00866 3.07852 A71 3.29778 0.00032 0.00000 0.00984 0.00983 3.30761 D1 -3.01814 -0.00008 0.00000 0.00602 0.00596 -3.01217 D2 -0.59990 -0.00004 0.00000 0.00736 0.00731 -0.59260 D3 1.11565 -0.00004 0.00000 0.00821 0.00809 1.12374 D4 -0.91811 -0.00002 0.00000 0.00827 0.00825 -0.90986 D5 1.50012 0.00002 0.00000 0.00961 0.00959 1.50972 D6 -3.06751 0.00002 0.00000 0.01046 0.01038 -3.05713 D7 1.05661 -0.00003 0.00000 0.00849 0.00849 1.06511 D8 -2.80833 0.00001 0.00000 0.00983 0.00984 -2.79850 D9 -1.09278 0.00000 0.00000 0.01069 0.01062 -1.08216 D10 0.92793 0.00000 0.00000 0.02807 0.02803 0.95596 D11 3.04996 0.00007 0.00000 0.02901 0.02899 3.07895 D12 -1.09475 0.00005 0.00000 0.02862 0.02861 -1.06614 D13 -1.11689 0.00008 0.00000 0.02622 0.02619 -1.09069 D14 1.00515 0.00014 0.00000 0.02715 0.02715 1.03230 D15 -3.13956 0.00012 0.00000 0.02677 0.02677 -3.11280 D16 3.12712 -0.00003 0.00000 0.02506 0.02500 -3.13107 D17 -1.03403 0.00003 0.00000 0.02599 0.02596 -1.00808 D18 1.10444 0.00001 0.00000 0.02561 0.02558 1.13002 D19 -3.13755 -0.00004 0.00000 0.00097 0.00097 -3.13658 D20 -0.88398 -0.00003 0.00000 -0.00129 -0.00130 -0.88528 D21 1.08187 -0.00018 0.00000 -0.00567 -0.00568 1.07619 D22 0.73525 -0.00000 0.00000 0.00033 0.00033 0.73558 D23 2.98882 0.00001 0.00000 -0.00193 -0.00194 2.98688 D24 -1.32851 -0.00014 0.00000 -0.00631 -0.00632 -1.33483 D25 -1.05068 -0.00006 0.00000 -0.00141 -0.00140 -1.05208 D26 1.20289 -0.00005 0.00000 -0.00368 -0.00367 1.19922 D27 -3.11444 -0.00020 0.00000 -0.00806 -0.00805 -3.12249 D28 -0.52150 -0.00002 0.00000 -0.01559 -0.01559 -0.53709 D29 -2.74458 0.00005 0.00000 -0.01261 -0.01263 -2.75721 D30 1.48669 -0.00009 0.00000 -0.01509 -0.01511 1.47157 D31 1.66167 -0.00011 0.00000 -0.03544 -0.03541 1.62626 D32 -0.50331 -0.00031 0.00000 -0.04523 -0.04524 -0.54856 D33 -2.56353 -0.00018 0.00000 -0.03923 -0.03924 -2.60277 D34 -0.99181 -0.00001 0.00000 -0.00545 -0.00551 -0.99732 D35 1.02852 -0.00000 0.00000 -0.00548 -0.00554 1.02298 D36 -3.12518 -0.00001 0.00000 -0.00559 -0.00565 -3.13083 D37 1.12977 -0.00002 0.00000 -0.00540 -0.00541 1.12436 D38 -3.13308 -0.00001 0.00000 -0.00543 -0.00544 -3.13853 D39 -1.00360 -0.00003 0.00000 -0.00554 -0.00555 -1.00915 D40 -3.12188 -0.00006 0.00000 -0.00556 -0.00549 -3.12737 D41 -1.10155 -0.00006 0.00000 -0.00559 -0.00552 -1.10707 D42 1.02794 -0.00007 0.00000 -0.00570 -0.00563 1.02231 D43 0.43323 -0.00004 0.00000 -0.03577 -0.03587 0.39737 D44 -1.61892 0.00005 0.00000 -0.03494 -0.03498 -1.65389 D45 2.60336 0.00005 0.00000 -0.03550 -0.03554 2.56781 D46 1.00386 0.00002 0.00000 0.00581 0.00581 1.00967 D47 3.13673 0.00002 0.00000 0.00592 0.00592 -3.14053 D48 -1.01236 0.00002 0.00000 0.00572 0.00572 -1.00664 D49 -1.13260 0.00003 0.00000 0.00564 0.00564 -1.12695 D50 1.00028 0.00003 0.00000 0.00576 0.00576 1.00603 D51 3.13437 0.00003 0.00000 0.00556 0.00556 3.13993 D52 3.13506 0.00002 0.00000 0.00544 0.00544 3.14050 D53 -1.01526 0.00002 0.00000 0.00555 0.00555 -1.00970 D54 1.11884 0.00002 0.00000 0.00535 0.00535 1.12419 D55 -1.04599 0.00000 0.00000 0.00056 0.00056 -1.04543 D56 1.04305 0.00000 0.00000 0.00061 0.00061 1.04366 D57 3.14012 0.00000 0.00000 0.00053 0.00053 3.14065 D58 1.08427 0.00001 0.00000 0.00081 0.00081 1.08508 D59 -3.10987 0.00001 0.00000 0.00086 0.00086 -3.10901 D60 -1.01281 0.00001 0.00000 0.00078 0.00078 -1.01203 D61 3.10605 0.00001 0.00000 0.00077 0.00077 3.10683 D62 -1.08809 0.00001 0.00000 0.00083 0.00083 -1.08727 D63 1.00897 0.00001 0.00000 0.00075 0.00075 1.00972 D64 0.06283 0.00001 0.00000 0.03402 0.03415 0.09698 D65 1.21889 -0.00033 0.00000 -0.04729 -0.04729 1.17160 D66 -2.98607 -0.00030 0.00000 -0.04761 -0.04761 -3.03367 D67 -0.90205 -0.00024 0.00000 -0.04653 -0.04653 -0.94858 D68 3.09045 -0.00003 0.00000 -0.00519 -0.00519 3.08526 D69 -1.08404 0.00004 0.00000 -0.00420 -0.00420 -1.08824 D70 0.98187 -0.00009 0.00000 -0.00572 -0.00572 0.97616 D71 1.01136 -0.00002 0.00000 -0.00499 -0.00499 1.00637 D72 3.12005 0.00005 0.00000 -0.00400 -0.00400 3.11605 D73 -1.09722 -0.00008 0.00000 -0.00552 -0.00552 -1.10274 D74 -1.04037 0.00002 0.00000 -0.00452 -0.00452 -1.04489 D75 1.06832 0.00010 0.00000 -0.00353 -0.00353 1.06479 D76 3.13424 -0.00003 0.00000 -0.00505 -0.00505 3.12919 D77 1.05249 0.00010 0.00000 -0.01814 -0.01814 1.03434 D78 -3.11988 0.00010 0.00000 -0.01885 -0.01885 -3.13872 D79 -1.01096 0.00009 0.00000 -0.01793 -0.01793 -1.02889 D80 -3.12359 -0.00013 0.00000 -0.01955 -0.01955 3.14005 D81 -1.01277 -0.00012 0.00000 -0.02025 -0.02025 -1.03302 D82 1.09615 -0.00014 0.00000 -0.01933 -0.01933 1.07681 D83 -1.06847 -0.00013 0.00000 -0.02034 -0.02034 -1.08881 D84 1.04235 -0.00013 0.00000 -0.02104 -0.02104 1.02131 D85 -3.13192 -0.00014 0.00000 -0.02012 -0.02012 3.13114 D86 -0.98757 -0.00018 0.00000 -0.00275 -0.00275 -0.99032 D87 1.08133 -0.00005 0.00000 -0.00078 -0.00078 1.08055 D88 -3.09440 -0.00012 0.00000 -0.00193 -0.00193 -3.09633 D89 -3.13268 0.00006 0.00000 -0.00150 -0.00150 -3.13419 D90 -1.06378 0.00019 0.00000 0.00047 0.00047 -1.06332 D91 1.04368 0.00012 0.00000 -0.00068 -0.00068 1.04299 D92 1.09800 -0.00004 0.00000 -0.00131 -0.00131 1.09670 D93 -3.11628 0.00010 0.00000 0.00066 0.00066 -3.11562 D94 -1.00882 0.00002 0.00000 -0.00049 -0.00049 -1.00931 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.270556 0.001800 NO RMS Displacement 0.063004 0.001200 NO Predicted change in Energy=-5.382751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054749 -0.315154 0.195800 2 6 0 0.176161 -0.104746 1.688613 3 6 0 1.493076 0.137724 2.220687 4 1 0 1.524986 0.278048 3.304744 5 1 0 2.244710 -0.593353 1.901141 6 1 0 -0.612658 0.516118 2.110638 7 6 0 -1.368190 -0.395053 -0.364531 8 1 0 -1.924474 0.505154 -0.062534 9 6 0 -1.404157 -0.521125 -1.892657 10 1 0 -0.871130 0.328970 -2.344440 11 1 0 -0.850920 -1.422692 -2.196306 12 6 0 -2.826086 -0.586751 -2.464794 13 1 0 -3.379595 0.313272 -2.160746 14 6 0 -2.859324 -0.714158 -3.991377 15 1 0 -2.365984 0.140764 -4.470555 16 1 0 -2.342070 -1.622858 -4.323971 17 1 0 -3.887968 -0.759494 -4.367968 18 1 0 -3.357550 -1.437221 -2.014372 19 1 0 -1.885507 -1.247365 0.092220 20 1 0 0.574057 0.556679 -0.235220 21 1 0 0.637520 -1.197328 -0.099504 22 1 0 1.857321 1.216115 1.655582 23 8 0 2.339196 2.278550 0.844451 24 6 0 2.128559 3.537813 1.386998 25 6 0 2.980840 3.740646 2.668288 26 1 0 2.883718 4.748848 3.096449 27 1 0 2.684880 3.017035 3.438547 28 1 0 4.039423 3.566611 2.437421 29 6 0 2.552973 4.600886 0.342992 30 1 0 1.964319 4.477086 -0.574891 31 1 0 2.417702 5.631262 0.702250 32 1 0 3.609987 4.464385 0.081537 33 6 0 0.635588 3.771471 1.742813 34 1 0 0.013770 3.625189 0.850314 35 1 0 0.305325 3.051385 2.501917 36 1 0 0.442755 4.781479 2.132103 37 35 0 -0.759395 -2.051260 2.616178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512449 0.000000 3 C 2.524688 1.440889 0.000000 4 H 3.489845 2.139566 1.093567 0.000000 5 H 2.789536 2.136071 1.096146 1.802066 0.000000 6 H 2.191586 1.088950 2.142291 2.460100 3.072355 7 C 1.531376 2.585478 3.892820 4.720923 4.269150 8 H 2.158001 2.801992 4.126470 4.825859 4.737598 9 C 2.555873 3.936531 5.074214 6.019264 5.264253 10 H 2.779383 4.189325 5.144554 6.136550 5.346410 11 H 2.787301 4.229003 5.238229 6.228884 5.201904 12 C 3.930870 5.147485 6.413561 7.277862 6.691368 13 H 4.212238 5.256967 6.555204 7.343551 6.996692 14 C 5.116979 6.468990 7.632747 8.569716 7.796636 15 H 5.276617 6.667693 7.724317 8.695618 7.899110 16 H 5.280451 6.693080 7.787204 8.761556 7.800670 17 H 6.047350 7.323115 8.554006 9.447067 8.771492 18 H 4.217544 5.289111 6.629084 7.421206 6.886848 19 H 2.155073 2.846845 4.226544 4.927338 4.556163 20 H 1.102521 2.072906 2.655485 3.676037 2.945792 21 H 1.097751 2.145682 2.810272 3.814871 2.636367 22 H 2.779391 2.138239 1.270805 1.926176 1.866693 23 O 3.516639 3.327376 2.681992 3.273834 3.061592 24 C 4.534864 4.143799 3.558017 3.829898 4.164657 25 C 5.578953 4.859324 3.923625 3.809747 4.462505 26 H 6.485442 5.733258 4.895234 4.677349 5.511462 27 H 5.341955 4.370522 3.345746 2.977467 3.948705 28 H 5.997549 5.381856 4.276462 4.229574 4.562225 29 C 5.516361 5.440856 4.956706 5.340006 5.431664 30 H 5.215936 5.414254 5.183377 5.733804 5.649664 31 H 6.418715 6.236923 5.774041 6.018872 6.341380 32 H 5.957916 5.937240 5.270415 5.679940 5.545778 33 C 4.408076 3.903726 3.764010 3.928698 4.654678 34 H 3.994543 3.826426 4.028484 4.417166 4.886453 35 H 4.088343 3.261795 3.158997 3.134247 4.172081 36 H 5.465848 4.913548 4.761878 4.777782 5.673553 37 Br 3.087900 2.350438 3.165705 3.334396 3.414882 6 7 8 9 10 6 H 0.000000 7 C 2.743633 0.000000 8 H 2.538436 1.100466 0.000000 9 C 4.210548 1.533740 2.161789 0.000000 10 H 4.466492 2.165945 2.519458 1.100403 0.000000 11 H 4.729219 2.163102 3.069542 1.100498 1.758031 12 C 5.200977 2.563847 2.788550 1.534122 2.162148 13 H 5.093310 2.788164 2.560603 2.161121 2.515231 14 C 6.617830 3.934377 4.218587 2.561132 2.784498 15 H 6.821081 4.259358 4.445038 2.829976 2.605835 16 H 6.997876 4.258299 4.781492 2.829272 3.145129 17 H 7.370697 4.744429 4.898102 3.514726 3.792193 18 H 5.325943 2.786690 3.104223 2.160970 3.067680 19 H 2.967158 1.096665 1.759770 2.167685 3.074265 20 H 2.629256 2.166759 2.505022 2.796801 2.566949 21 H 3.063262 2.176409 3.076301 2.800195 3.105696 22 H 2.607273 4.132874 4.214186 5.123011 4.922565 23 O 3.663719 4.728056 4.706001 5.416885 4.927077 24 C 4.143497 5.546399 5.265477 6.301682 5.763544 25 C 4.860224 6.724289 6.479808 7.628441 7.183638 26 H 5.577856 7.517768 7.148904 8.429097 7.952200 27 H 4.346457 6.521743 6.309775 7.593454 7.301633 28 H 5.572626 7.265536 7.154745 8.067945 7.580373 29 C 5.461787 6.390268 6.081695 6.847774 6.098856 30 H 5.435268 5.906574 5.582246 6.169705 5.327096 31 H 6.109937 7.196352 6.761389 7.693635 6.943562 32 H 6.126728 6.971038 6.806360 7.341280 6.562578 33 C 3.505815 5.080940 4.525708 5.983610 5.552176 34 H 3.412792 4.421313 3.784799 5.169751 4.674886 35 H 2.724586 4.784884 4.246376 5.915863 5.681792 36 H 4.394049 6.025711 5.357907 6.908502 6.449076 37 Br 2.620789 3.463853 3.881772 4.804855 5.503246 11 12 13 14 15 11 H 0.000000 12 C 2.161519 0.000000 13 H 3.067414 1.099481 0.000000 14 C 2.785316 1.532251 2.162754 0.000000 15 H 3.148337 2.182670 2.528317 1.097219 0.000000 16 H 2.605869 2.182735 3.082953 1.097227 1.769865 17 H 3.792045 2.186208 2.506212 1.096350 1.771277 18 H 2.513265 1.099378 1.756740 2.163238 3.083192 19 H 2.517630 2.803466 3.121496 4.231831 4.793399 20 H 3.129589 4.223673 4.404346 5.245174 5.172513 21 H 2.581244 4.238392 4.761076 5.254336 5.469700 22 H 5.397677 6.493237 6.542536 7.606631 7.518128 23 O 5.755193 6.770613 6.752637 7.704944 7.413376 24 C 6.806172 7.509783 7.302323 8.478511 8.127225 25 C 8.062674 8.876671 8.690316 9.914834 9.618251 26 H 8.946993 9.591554 9.302770 10.633168 10.298222 27 H 7.997789 8.843498 8.685636 9.993186 9.815195 28 H 8.383319 9.403050 9.314998 10.356020 10.024261 29 C 7.370076 7.983078 7.736131 8.736671 8.201163 30 H 6.735128 7.222338 6.957709 7.866952 7.261640 31 H 8.297216 8.728756 8.371764 9.494288 8.932365 32 H 7.729550 8.568595 8.432902 9.233522 8.667610 33 C 6.686232 6.977195 6.581688 8.075656 7.797270 34 H 5.959084 6.065901 5.616957 7.108205 6.790883 35 H 6.589959 6.907241 6.543418 8.145992 8.013923 36 H 7.674664 7.786828 7.280371 8.865820 8.545195 37 Br 4.854222 5.677348 5.939315 7.060972 7.589986 16 17 18 19 20 16 H 0.000000 17 H 1.771195 0.000000 18 H 2.529804 2.506007 0.000000 19 H 4.455579 4.913364 2.576953 0.000000 20 H 5.474675 6.222668 4.753794 3.067776 0.000000 21 H 5.187017 6.236307 4.436761 2.530796 1.760395 22 H 7.838986 8.555380 6.906782 4.745693 2.378393 23 O 7.990484 8.670445 7.377855 5.553922 2.691885 24 C 8.901360 9.369369 8.149704 6.378645 3.732991 25 C 10.295253 10.813912 9.429358 7.429517 4.935646 26 H 11.089190 11.485430 10.165696 8.229549 5.831709 27 H 10.346764 10.881461 9.278237 7.090237 4.899539 28 H 10.647557 11.308052 9.978578 7.986184 5.311446 29 C 9.191136 9.613145 8.772126 7.346090 4.539388 30 H 8.355232 8.721151 8.085384 6.930768 4.173463 31 H 10.026993 10.310692 9.523499 8.136662 5.479897 32 H 9.585928 10.163973 9.368477 7.926201 4.958565 33 C 8.647029 8.850642 7.562544 5.853981 3.775088 34 H 7.737261 7.853628 6.723111 5.284292 3.302735 35 H 8.686195 8.905157 7.345822 5.393110 3.713178 36 H 9.510609 9.576455 8.384975 6.777086 4.844625 37 Br 7.131203 7.761116 5.345039 2.878322 4.087776 21 22 23 24 25 21 H 0.000000 22 H 3.223810 0.000000 23 O 3.983527 1.420882 0.000000 24 C 5.182128 2.352868 1.387252 0.000000 25 C 6.126615 2.942979 2.424007 1.552169 0.000000 26 H 7.114531 3.950923 3.386794 2.226903 1.099648 27 H 5.871146 2.665921 2.719226 2.188505 1.097498 28 H 6.379973 3.301163 2.662222 2.180738 1.097355 29 C 6.122423 3.696417 2.385457 1.549258 2.515966 30 H 5.846826 3.952264 2.643601 2.181334 3.477624 31 H 7.102219 4.551526 3.356645 2.221489 2.785114 32 H 6.397135 4.012569 2.640989 2.181145 2.758787 33 C 5.299350 2.833741 2.436832 1.552470 2.521440 34 H 4.954583 3.138594 2.687206 2.183575 3.481647 35 H 4.992926 2.548174 2.735159 2.191766 2.767876 36 H 6.384681 3.865216 3.393993 2.223471 2.795121 37 Br 3.171041 4.294845 5.611376 6.410062 6.894798 26 27 28 29 30 26 H 0.000000 27 H 1.776441 0.000000 28 H 1.779791 1.771743 0.000000 29 C 2.777194 3.479718 2.768734 0.000000 30 H 3.794455 4.331124 3.769489 1.097429 0.000000 31 H 2.593841 3.793796 3.146996 1.099563 1.780103 32 H 3.114174 3.770963 2.557461 1.097392 1.771802 33 C 2.800301 2.764830 3.480020 2.514716 2.763181 34 H 3.813704 3.768771 4.327612 2.767113 2.561558 35 H 3.143718 2.557487 3.770027 3.480493 3.775133 36 H 2.624753 3.138022 3.808562 2.772463 3.120197 37 Br 7.729451 6.182794 7.390608 7.771114 7.760209 31 32 33 34 35 31 H 0.000000 32 H 1.780009 0.000000 33 C 2.778043 3.476639 0.000000 34 H 3.134508 3.772008 1.097548 0.000000 35 H 3.789024 4.333082 1.097195 1.772582 0.000000 36 H 2.582058 3.786387 1.099476 1.778769 1.774507 37 Br 8.531015 8.244364 6.050863 5.994842 5.213796 36 37 36 H 0.000000 37 Br 6.954554 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.745887 0.143542 -0.616157 2 6 0 0.000644 -1.033572 -0.029135 3 6 0 1.160344 -1.507125 -0.741176 4 1 0 1.659377 -2.362141 -0.276629 5 1 0 0.984416 -1.691928 -1.807213 6 1 0 0.111319 -0.988435 1.053236 7 6 0 -1.864091 0.736078 0.246185 8 1 0 -1.455029 1.001025 1.232845 9 6 0 -2.510948 1.977095 -0.381359 10 1 0 -1.739353 2.738879 -0.569014 11 1 0 -2.923409 1.713193 -1.366918 12 6 0 -3.622500 2.586888 0.482431 13 1 0 -3.211165 2.849688 1.467620 14 6 0 -4.268109 3.825606 -0.147297 15 1 0 -3.526795 4.617554 -0.312102 16 1 0 -4.717665 3.586656 -1.119258 17 1 0 -5.057636 4.236062 0.493139 18 1 0 -4.393889 1.825900 0.668147 19 1 0 -2.625975 -0.032797 0.422358 20 1 0 0.040130 0.900281 -0.774514 21 1 0 -1.123653 -0.120775 -1.612394 22 1 0 1.952329 -0.513345 -0.730816 23 8 0 2.718294 0.668914 -0.916462 24 6 0 3.677584 0.874951 0.064241 25 6 0 4.788954 -0.206088 -0.009516 26 1 0 5.598291 -0.043682 0.716999 27 1 0 4.363141 -1.200375 0.176435 28 1 0 5.227626 -0.214772 -1.015338 29 6 0 4.327519 2.262206 -0.166646 30 1 0 3.559998 3.045246 -0.120719 31 1 0 5.105335 2.498848 0.573653 32 1 0 4.781271 2.298975 -1.165158 33 6 0 3.061081 0.855424 1.488919 34 1 0 2.266268 1.608966 1.560038 35 1 0 2.613019 -0.123791 1.699189 36 1 0 3.799907 1.062370 2.276420 37 35 0 -1.630336 -2.718084 0.134821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4208386 0.2524321 0.1670378 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.6246453173 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 0.004012 0.000759 0.001576 Ang= 0.50 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21756747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 440. Iteration 1 A*A^-1 deviation from orthogonality is 4.06D-15 for 1749 921. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 427. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1997 1968. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -3080.64495572 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0068 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 -0.000016450 -0.000012188 -0.000015520 2 6 -0.000034184 0.000008488 -0.000029272 3 6 0.000081159 -0.000007824 0.000038060 4 1 -0.000012418 0.000011153 -0.000004270 5 1 0.000012612 0.000012385 -0.000007327 6 1 0.000009429 -0.000001077 -0.000002288 7 6 0.000037488 -0.000030311 0.000030981 8 1 0.000010987 0.000003397 -0.000003504 9 6 -0.000000131 -0.000002522 -0.000000005 10 1 -0.000011953 0.000015041 0.000013598 11 1 0.000017341 0.000014883 -0.000024266 12 6 -0.000008373 -0.000010486 -0.000010492 13 1 -0.000001986 -0.000002081 -0.000014334 14 6 0.000002501 -0.000015090 -0.000002381 15 1 0.000011431 -0.000002812 0.000001383 16 1 -0.000000392 -0.000005544 -0.000002856 17 1 0.000002695 0.000006392 -0.000003410 18 1 0.000013642 0.000000104 0.000013938 19 1 0.000032446 -0.000029994 0.000005293 20 1 -0.000018531 0.000078990 0.000096289 21 1 0.000017054 0.000016314 -0.000013840 22 1 0.000013787 -0.000032245 0.000082355 23 8 -0.000092767 0.000152084 -0.000170515 24 6 0.000029571 0.000048994 0.000041426 25 6 -0.000033648 -0.000122476 0.000089284 26 1 -0.000011858 0.000003736 0.000013627 27 1 -0.000017478 0.000004096 -0.000034874 28 1 0.000093125 -0.000054587 0.000067128 29 6 -0.000027608 0.000021280 0.000033211 30 1 -0.000072910 -0.000010163 -0.000032793 31 1 -0.000001625 -0.000001464 0.000010787 32 1 -0.000057651 0.000022858 -0.000047914 33 6 0.000019446 -0.000095560 -0.000021091 34 1 0.000073823 -0.000014755 -0.000026373 35 1 -0.000028591 0.000003352 -0.000026164 36 1 -0.000011487 -0.000007169 -0.000013496 37 35 -0.000018495 0.000034797 -0.000030373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170515 RMS 0.000041194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560158 RMS 0.000062774 Search for a saddle point. Step number 38 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 27 29 30 31 32 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03816 0.00001 0.00173 0.00242 0.00307 Eigenvalues --- 0.00342 0.00392 0.00472 0.00502 0.00627 Eigenvalues --- 0.00850 0.01213 0.01484 0.01722 0.02453 Eigenvalues --- 0.02947 0.03421 0.03498 0.03768 0.03995 Eigenvalues --- 0.04201 0.04260 0.04343 0.04371 0.04400 Eigenvalues --- 0.04518 0.04551 0.04585 0.04684 0.04704 Eigenvalues --- 0.04730 0.04778 0.04895 0.04907 0.04940 Eigenvalues --- 0.05374 0.05605 0.05873 0.06253 0.06603 Eigenvalues --- 0.06809 0.07102 0.07247 0.07688 0.08127 Eigenvalues --- 0.08543 0.09520 0.09771 0.10369 0.11035 Eigenvalues --- 0.11536 0.11622 0.11948 0.11964 0.12253 Eigenvalues --- 0.12448 0.12933 0.13231 0.13353 0.13803 Eigenvalues --- 0.13962 0.14295 0.14361 0.14798 0.15155 Eigenvalues --- 0.17044 0.17583 0.18001 0.19348 0.19977 Eigenvalues --- 0.22419 0.24202 0.24424 0.24985 0.25907 Eigenvalues --- 0.27504 0.31657 0.32616 0.32744 0.32829 Eigenvalues --- 0.33008 0.33039 0.33107 0.33262 0.33333 Eigenvalues --- 0.33394 0.33748 0.33917 0.34003 0.34035 Eigenvalues --- 0.34164 0.34226 0.34251 0.34356 0.34681 Eigenvalues --- 0.34806 0.34817 0.35192 0.35239 0.35412 Eigenvalues --- 0.35499 0.36413 0.39026 0.39561 0.40456 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71070 0.45134 0.39525 0.11857 -0.11743 A70 A44 D22 D26 D2 1 0.09876 -0.09091 -0.08242 0.08069 0.07630 RFO step: Lambda0=2.262532298D-08 Lambda=-7.33955436D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16495500 RMS(Int)= 0.00612388 Iteration 2 RMS(Cart)= 0.01351893 RMS(Int)= 0.00011036 Iteration 3 RMS(Cart)= 0.00009119 RMS(Int)= 0.00009772 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85811 -0.00012 0.00000 0.00022 0.00029 2.85841 R2 2.89388 -0.00004 0.00000 0.00007 -0.00003 2.89385 R3 2.08346 0.00001 0.00000 -0.00125 -0.00125 2.08221 R4 2.07445 -0.00000 0.00000 -0.00025 -0.00025 2.07420 R5 2.72289 -0.00001 0.00000 0.00067 0.00067 2.72355 R6 2.05782 -0.00000 0.00000 0.00045 0.00045 2.05827 R7 4.44168 -0.00002 0.00000 -0.00918 -0.00922 4.43246 R8 2.06654 0.00000 0.00000 0.00002 0.00002 2.06656 R9 2.07142 -0.00000 0.00000 -0.00006 -0.00006 2.07135 R10 2.40147 -0.00006 0.00000 0.00479 0.00479 2.40626 R11 2.07958 0.00000 0.00000 0.00019 0.00019 2.07977 R12 2.89835 0.00001 0.00000 0.00012 0.00012 2.89847 R13 2.07240 0.00001 0.00000 0.00039 0.00042 2.07281 R14 2.07946 -0.00000 0.00000 -0.00012 -0.00012 2.07934 R15 2.07964 0.00000 0.00000 0.00008 0.00008 2.07972 R16 2.89907 0.00000 0.00000 0.00022 0.00022 2.89929 R17 2.07772 -0.00000 0.00000 -0.00012 -0.00012 2.07760 R18 2.89553 0.00000 0.00000 -0.00004 -0.00004 2.89549 R19 2.07752 -0.00000 0.00000 0.00014 0.00014 2.07766 R20 2.07344 -0.00000 0.00000 0.00017 0.00017 2.07361 R21 2.07346 0.00000 0.00000 -0.00021 -0.00021 2.07325 R22 2.07180 -0.00000 0.00000 0.00002 0.00002 2.07183 R23 5.43924 -0.00002 0.00000 0.08053 0.08056 5.51980 R24 2.68508 0.00003 0.00000 0.00060 0.00060 2.68568 R25 2.62153 -0.00022 0.00000 -0.00104 -0.00104 2.62049 R26 2.93317 0.00011 0.00000 -0.00051 -0.00051 2.93266 R27 2.92767 0.00001 0.00000 -0.00075 -0.00075 2.92693 R28 2.93374 -0.00012 0.00000 0.00054 0.00054 2.93428 R29 2.07803 0.00001 0.00000 -0.00016 -0.00016 2.07788 R30 2.07397 -0.00002 0.00000 -0.00124 -0.00124 2.07273 R31 2.07370 0.00009 0.00000 0.00127 0.00127 2.07496 R32 2.07384 0.00007 0.00000 0.00166 0.00166 2.07550 R33 2.07787 -0.00001 0.00000 -0.00002 -0.00002 2.07785 R34 2.07377 -0.00004 0.00000 -0.00067 -0.00067 2.07310 R35 2.07407 -0.00002 0.00000 -0.00043 -0.00043 2.07364 R36 2.07340 -0.00002 0.00000 0.00131 0.00131 2.07470 R37 2.07771 -0.00001 0.00000 0.00065 0.00065 2.07835 A1 2.02974 0.00003 0.00000 -0.00430 -0.00474 2.02500 A2 1.81115 -0.00008 0.00000 -0.00252 -0.00257 1.80858 A3 1.91208 -0.00000 0.00000 0.00429 0.00461 1.91669 A4 1.91333 0.00004 0.00000 -0.00074 -0.00049 1.91284 A5 1.93149 -0.00002 0.00000 0.00068 0.00066 1.93215 A6 1.85485 0.00003 0.00000 0.00300 0.00295 1.85780 A7 2.05020 -0.00008 0.00000 0.00213 0.00207 2.05227 A8 1.98634 0.00000 0.00000 -0.00521 -0.00527 1.98107 A9 1.81558 0.00003 0.00000 -0.00055 -0.00050 1.81508 A10 2.00756 0.00006 0.00000 -0.00496 -0.00493 2.00263 A11 1.93630 0.00003 0.00000 0.00799 0.00810 1.94440 A12 1.60170 -0.00002 0.00000 0.00269 0.00253 1.60423 A13 1.99799 0.00001 0.00000 -0.00253 -0.00251 1.99548 A14 1.98977 0.00003 0.00000 0.00521 0.00518 1.99496 A15 1.81374 -0.00012 0.00000 -0.00847 -0.00847 1.80527 A16 1.93324 -0.00000 0.00000 0.00191 0.00190 1.93514 A17 1.90029 0.00007 0.00000 0.00576 0.00574 1.90603 A18 1.81295 0.00001 0.00000 -0.00241 -0.00240 1.81055 A19 1.90351 0.00001 0.00000 -0.00130 -0.00142 1.90210 A20 1.97212 -0.00002 0.00000 0.00109 0.00145 1.97357 A21 1.90336 -0.00000 0.00000 0.00197 0.00165 1.90501 A22 1.90584 0.00001 0.00000 -0.00074 -0.00081 1.90502 A23 1.85772 -0.00001 0.00000 -0.00071 -0.00050 1.85722 A24 1.91774 0.00001 0.00000 -0.00042 -0.00049 1.91724 A25 1.91155 -0.00001 0.00000 -0.00207 -0.00207 1.90948 A26 1.90759 -0.00001 0.00000 0.00242 0.00242 1.91001 A27 1.97885 0.00003 0.00000 -0.00076 -0.00076 1.97809 A28 1.85052 0.00000 0.00000 -0.00017 -0.00017 1.85035 A29 1.90593 -0.00001 0.00000 -0.00112 -0.00112 1.90481 A30 1.90499 -0.00002 0.00000 0.00175 0.00175 1.90674 A31 1.90547 0.00001 0.00000 -0.00239 -0.00239 1.90308 A32 1.97711 -0.00002 0.00000 0.00084 0.00084 1.97794 A33 1.90537 0.00000 0.00000 0.00156 0.00156 1.90692 A34 1.90992 0.00001 0.00000 -0.00141 -0.00141 1.90851 A35 1.85104 -0.00000 0.00000 0.00002 0.00003 1.85106 A36 1.91068 0.00001 0.00000 0.00132 0.00132 1.91200 A37 1.93967 -0.00000 0.00000 0.00016 0.00016 1.93983 A38 1.93975 -0.00000 0.00000 0.00014 0.00014 1.93989 A39 1.94552 0.00000 0.00000 -0.00009 -0.00009 1.94543 A40 1.87649 0.00000 0.00000 0.00002 0.00002 1.87651 A41 1.87976 0.00000 0.00000 -0.00082 -0.00082 1.87894 A42 1.87962 0.00000 0.00000 0.00058 0.00058 1.88020 A43 1.97983 -0.00001 0.00000 -0.03147 -0.03166 1.94817 A44 1.98667 -0.00056 0.00000 -0.00796 -0.00796 1.97871 A45 1.93702 -0.00012 0.00000 0.00622 0.00623 1.94325 A46 1.89413 0.00007 0.00000 -0.00505 -0.00507 1.88907 A47 1.95226 -0.00004 0.00000 -0.00692 -0.00693 1.94533 A48 1.89250 0.00016 0.00000 0.00281 0.00281 1.89531 A49 1.89566 0.00007 0.00000 0.00220 0.00220 1.89787 A50 1.89085 -0.00014 0.00000 0.00090 0.00087 1.89173 A51 1.97439 0.00000 0.00000 -0.00281 -0.00281 1.97158 A52 1.92316 -0.00008 0.00000 -0.00366 -0.00366 1.91950 A53 1.91272 0.00012 0.00000 0.00876 0.00877 1.92148 A54 1.88327 0.00002 0.00000 0.00073 0.00072 1.88399 A55 1.88864 -0.00003 0.00000 -0.00257 -0.00256 1.88608 A56 1.87888 -0.00004 0.00000 -0.00048 -0.00048 1.87840 A57 1.91694 -0.00006 0.00000 0.00436 0.00436 1.92130 A58 1.97048 -0.00000 0.00000 0.00200 0.00199 1.97248 A59 1.91672 0.00008 0.00000 -0.00854 -0.00854 1.90818 A60 1.88914 0.00002 0.00000 0.00051 0.00049 1.88963 A61 1.87901 -0.00002 0.00000 -0.00148 -0.00148 1.87753 A62 1.88904 -0.00002 0.00000 0.00310 0.00310 1.89214 A63 1.91602 -0.00014 0.00000 -0.00846 -0.00846 1.90756 A64 1.92758 0.00006 0.00000 0.00288 0.00288 1.93046 A65 1.96934 0.00002 0.00000 0.00478 0.00478 1.97412 A66 1.88031 0.00003 0.00000 0.00050 0.00050 1.88081 A67 1.88703 0.00004 0.00000 0.00222 0.00223 1.88927 A68 1.88088 -0.00001 0.00000 -0.00197 -0.00198 1.87890 A69 1.13557 -0.00001 0.00000 -0.00215 -0.00240 1.13317 A70 3.07852 0.00005 0.00000 -0.00654 -0.00654 3.07198 A71 3.30761 -0.00010 0.00000 0.01016 0.01017 3.31778 D1 -3.01217 -0.00002 0.00000 0.03943 0.03931 -2.97287 D2 -0.59260 -0.00003 0.00000 0.02703 0.02690 -0.56570 D3 1.12374 -0.00003 0.00000 0.02817 0.02787 1.15161 D4 -0.90986 -0.00001 0.00000 0.03423 0.03417 -0.87570 D5 1.50972 -0.00001 0.00000 0.02182 0.02175 1.53147 D6 -3.05713 -0.00002 0.00000 0.02296 0.02272 -3.03441 D7 1.06511 -0.00002 0.00000 0.03821 0.03820 1.10330 D8 -2.79850 -0.00002 0.00000 0.02581 0.02578 -2.77271 D9 -1.08216 -0.00003 0.00000 0.02695 0.02675 -1.05540 D10 0.95596 -0.00001 0.00000 -0.05629 -0.05651 0.89945 D11 3.07895 0.00000 0.00000 -0.05743 -0.05760 3.02136 D12 -1.06614 0.00000 0.00000 -0.05581 -0.05604 -1.12218 D13 -1.09069 0.00004 0.00000 -0.04967 -0.04975 -1.14044 D14 1.03230 0.00005 0.00000 -0.05081 -0.05083 0.98147 D15 -3.11280 0.00005 0.00000 -0.04918 -0.04928 3.12111 D16 -3.13107 -0.00000 0.00000 -0.05329 -0.05345 3.09867 D17 -1.00808 0.00001 0.00000 -0.05443 -0.05453 -1.06261 D18 1.13002 0.00001 0.00000 -0.05281 -0.05298 1.07704 D19 -3.13658 -0.00004 0.00000 -0.00897 -0.00905 3.13756 D20 -0.88528 -0.00001 0.00000 -0.00367 -0.00374 -0.88902 D21 1.07619 -0.00006 0.00000 -0.00912 -0.00921 1.06698 D22 0.73558 -0.00001 0.00000 0.00363 0.00361 0.73919 D23 2.98688 0.00002 0.00000 0.00893 0.00891 2.99579 D24 -1.33483 -0.00002 0.00000 0.00349 0.00344 -1.33139 D25 -1.05208 -0.00003 0.00000 -0.00166 -0.00154 -1.05362 D26 1.19922 -0.00000 0.00000 0.00364 0.00376 1.20298 D27 -3.12249 -0.00005 0.00000 -0.00180 -0.00171 -3.12420 D28 -0.53709 0.00003 0.00000 0.00046 0.00055 -0.53654 D29 -2.75721 0.00010 0.00000 -0.00661 -0.00661 -2.76382 D30 1.47157 0.00003 0.00000 -0.00426 -0.00428 1.46729 D31 1.62626 -0.00003 0.00000 0.00700 0.00694 1.63320 D32 -0.54856 0.00002 0.00000 0.01036 0.01039 -0.53816 D33 -2.60277 -0.00002 0.00000 0.00670 0.00673 -2.59604 D34 -0.99732 -0.00001 0.00000 0.07338 0.07330 -0.92403 D35 1.02298 -0.00001 0.00000 0.07337 0.07329 1.09627 D36 -3.13083 -0.00002 0.00000 0.07687 0.07679 -3.05404 D37 1.12436 -0.00000 0.00000 0.07192 0.07188 1.19623 D38 -3.13853 -0.00001 0.00000 0.07191 0.07187 -3.06666 D39 -1.00915 -0.00001 0.00000 0.07541 0.07537 -0.93378 D40 -3.12737 -0.00000 0.00000 0.07040 0.07052 -3.05685 D41 -1.10707 -0.00001 0.00000 0.07039 0.07052 -1.03655 D42 1.02231 -0.00001 0.00000 0.07389 0.07402 1.09633 D43 0.39737 0.00002 0.00000 0.03989 0.03940 0.43677 D44 -1.65389 0.00001 0.00000 0.04081 0.04050 -1.61340 D45 2.56781 -0.00000 0.00000 0.04231 0.04201 2.60982 D46 1.00967 0.00002 0.00000 0.09958 0.09958 1.10925 D47 -3.14053 0.00002 0.00000 0.09660 0.09660 -3.04393 D48 -1.00664 0.00002 0.00000 0.10001 0.10001 -0.90663 D49 -1.12695 0.00001 0.00000 0.10359 0.10359 -1.02336 D50 1.00603 0.00001 0.00000 0.10062 0.10061 1.10665 D51 3.13993 0.00001 0.00000 0.10403 0.10403 -3.03923 D52 3.14050 0.00002 0.00000 0.10345 0.10345 -3.03924 D53 -1.00970 0.00002 0.00000 0.10047 0.10047 -0.90923 D54 1.12419 0.00001 0.00000 0.10388 0.10388 1.22807 D55 -1.04543 0.00001 0.00000 -0.00218 -0.00218 -1.04761 D56 1.04366 0.00000 0.00000 -0.00195 -0.00195 1.04172 D57 3.14065 0.00000 0.00000 -0.00118 -0.00118 3.13947 D58 1.08508 0.00001 0.00000 -0.00571 -0.00570 1.07937 D59 -3.10901 0.00000 0.00000 -0.00548 -0.00548 -3.11449 D60 -1.01203 0.00000 0.00000 -0.00471 -0.00471 -1.01674 D61 3.10683 0.00001 0.00000 -0.00573 -0.00573 3.10110 D62 -1.08727 0.00001 0.00000 -0.00550 -0.00550 -1.09276 D63 1.00972 0.00001 0.00000 -0.00473 -0.00473 1.00499 D64 0.09698 -0.00005 0.00000 -0.02621 -0.02592 0.07105 D65 1.17160 -0.00016 0.00000 -0.20579 -0.20579 0.96581 D66 -3.03367 0.00001 0.00000 -0.20178 -0.20181 3.04771 D67 -0.94858 -0.00015 0.00000 -0.20818 -0.20816 -1.15674 D68 3.08526 0.00008 0.00000 0.08715 0.08714 -3.11078 D69 -1.08824 0.00005 0.00000 0.08354 0.08355 -1.00469 D70 0.97616 0.00003 0.00000 0.08608 0.08608 1.06224 D71 1.00637 -0.00004 0.00000 0.08787 0.08786 1.09423 D72 3.11605 -0.00007 0.00000 0.08427 0.08427 -3.08287 D73 -1.10274 -0.00009 0.00000 0.08681 0.08681 -1.01593 D74 -1.04489 0.00000 0.00000 0.08403 0.08403 -0.96086 D75 1.06479 -0.00003 0.00000 0.08043 0.08044 1.14523 D76 3.12919 -0.00005 0.00000 0.08297 0.08297 -3.07102 D77 1.03434 -0.00001 0.00000 0.10512 0.10512 1.13946 D78 -3.13872 -0.00003 0.00000 0.11021 0.11021 -3.02851 D79 -1.02889 -0.00000 0.00000 0.10946 0.10946 -0.91943 D80 3.14005 -0.00001 0.00000 0.11132 0.11131 -3.03183 D81 -1.03302 -0.00004 0.00000 0.11640 0.11640 -0.91662 D82 1.07681 -0.00001 0.00000 0.11565 0.11565 1.19246 D83 -1.08881 0.00008 0.00000 0.11597 0.11597 -0.97284 D84 1.02131 0.00006 0.00000 0.12106 0.12106 1.14237 D85 3.13114 0.00009 0.00000 0.12031 0.12031 -3.03173 D86 -0.99032 -0.00004 0.00000 0.11763 0.11763 -0.87270 D87 1.08055 -0.00005 0.00000 0.11476 0.11475 1.19530 D88 -3.09633 -0.00000 0.00000 0.11755 0.11756 -2.97877 D89 -3.13419 0.00009 0.00000 0.11281 0.11281 -3.02137 D90 -1.06332 0.00007 0.00000 0.10994 0.10994 -0.95338 D91 1.04299 0.00012 0.00000 0.11273 0.11274 1.15574 D92 1.09670 -0.00007 0.00000 0.10776 0.10776 1.20445 D93 -3.11562 -0.00009 0.00000 0.10489 0.10488 -3.01074 D94 -1.00931 -0.00004 0.00000 0.10768 0.10769 -0.90162 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000063 0.000300 YES Maximum Displacement 0.767439 0.001800 NO RMS Displacement 0.170231 0.001200 NO Predicted change in Energy=-5.918087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130989 -0.379726 0.208753 2 6 0 0.284696 -0.176477 1.699737 3 6 0 1.603611 0.117861 2.200746 4 1 0 1.653065 0.258554 3.284106 5 1 0 2.380556 -0.576795 1.861230 6 1 0 -0.513974 0.417686 2.141807 7 6 0 -1.306223 -0.461371 -0.313570 8 1 0 -1.871728 0.406951 0.057190 9 6 0 -1.388227 -0.498719 -1.844726 10 1 0 -0.824442 0.349181 -2.261814 11 1 0 -0.889774 -1.406911 -2.216100 12 6 0 -2.826385 -0.457279 -2.377518 13 1 0 -3.286884 0.499591 -2.092804 14 6 0 -2.915693 -0.631384 -3.897200 15 1 0 -2.365654 0.161581 -4.419451 16 1 0 -2.488253 -1.591728 -4.211372 17 1 0 -3.955156 -0.599107 -4.244315 18 1 0 -3.419314 -1.239460 -1.882120 19 1 0 -1.792042 -1.350228 0.107231 20 1 0 0.632891 0.499507 -0.226147 21 1 0 0.709726 -1.256612 -0.108906 22 1 0 1.902486 1.212062 1.622137 23 8 0 2.312074 2.281576 0.780601 24 6 0 2.067160 3.533742 1.323774 25 6 0 2.720869 3.679753 2.723678 26 1 0 2.517108 4.653091 3.192867 27 1 0 2.348150 2.896413 3.394887 28 1 0 3.809626 3.560546 2.645869 29 6 0 2.677782 4.599314 0.380017 30 1 0 2.153971 4.592684 -0.585310 31 1 0 2.628211 5.617532 0.792072 32 1 0 3.729653 4.354143 0.187801 33 6 0 0.544462 3.808896 1.453107 34 1 0 0.053662 3.588552 0.496718 35 1 0 0.097737 3.158492 2.216496 36 1 0 0.315493 4.849428 1.725992 37 35 0 -0.563625 -2.154409 2.632356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512603 0.000000 3 C 2.526706 1.441243 0.000000 4 H 3.490260 2.138203 1.093577 0.000000 5 H 2.798226 2.139851 1.096112 1.803227 0.000000 6 H 2.188274 1.089188 2.139518 2.454838 3.073438 7 C 1.531361 2.581781 3.889014 4.713699 4.281987 8 H 2.157014 2.772817 4.093457 4.781127 4.722736 9 C 2.557137 3.932648 5.069231 6.010644 5.286202 10 H 2.747336 4.147335 5.085606 6.074824 5.303672 11 H 2.824354 4.269323 5.296265 6.284272 5.292331 12 C 3.929487 5.136310 6.396573 7.254783 6.715169 13 H 4.213338 5.253248 6.518990 7.305639 6.993773 14 C 5.119028 6.463368 7.626953 8.557844 7.823857 15 H 5.286446 6.677058 7.719066 8.689321 7.906874 16 H 5.278909 6.680822 7.796236 8.761064 7.849324 17 H 6.047687 7.313460 8.541237 9.426815 8.798830 18 H 4.208984 5.261114 6.613765 7.393441 6.934716 19 H 2.156439 2.868206 4.250712 4.954744 4.591872 20 H 1.101860 2.070561 2.641545 3.663426 2.927440 21 H 1.097621 2.149076 2.832436 3.833816 2.671190 22 H 2.769412 2.133379 1.273338 1.932234 1.867010 23 O 3.488075 3.316187 2.683355 3.285491 3.056589 24 C 4.506358 4.133310 3.556994 3.839431 4.157354 25 C 5.432467 4.674816 3.769456 3.627518 4.356356 26 H 6.318841 5.526105 4.731500 4.479604 5.398483 27 H 5.079404 4.071122 3.114589 2.730149 3.796884 28 H 5.915881 5.223566 4.112994 3.995153 4.446965 29 C 5.595205 5.502426 4.955029 5.322215 5.392072 30 H 5.426587 5.608968 5.299910 5.831635 5.723671 31 H 6.522537 6.315573 5.768930 5.989974 6.290796 32 H 5.946456 5.888989 5.149571 5.538336 5.379087 33 C 4.389070 4.001438 3.912097 4.145659 4.772012 34 H 3.979464 3.959302 4.165543 4.627797 4.962504 35 H 4.068308 3.379943 3.393132 3.459548 4.392021 36 H 5.447946 5.026068 4.926699 5.029209 5.807467 37 Br 3.083154 2.345558 3.169607 3.340791 3.428076 6 7 8 9 10 6 H 0.000000 7 C 2.725670 0.000000 8 H 2.487818 1.100565 0.000000 9 C 4.182888 1.533805 2.161318 0.000000 10 H 4.415083 2.164431 2.545177 1.100341 0.000000 11 H 4.739381 2.164970 3.069556 1.100539 1.757901 12 C 5.151417 2.563355 2.754281 1.534237 2.161375 13 H 5.062377 2.830572 2.575601 2.159413 2.472814 14 C 6.583191 3.932137 4.219621 2.561914 2.830075 15 H 6.822347 4.285875 4.510486 2.832061 2.658181 16 H 6.949705 4.227027 4.753466 2.829442 3.214991 17 H 7.325172 4.742000 4.884236 3.515285 3.825039 18 H 5.232506 2.744253 2.977686 2.162270 3.066156 19 H 2.983031 1.096886 1.759696 2.167549 3.071907 20 H 2.632338 2.165893 2.522293 2.775098 2.508058 21 H 3.060461 2.176774 3.075538 2.826461 3.093098 22 H 2.596222 4.104041 4.164367 5.076878 4.823461 23 O 3.648769 4.670443 4.641308 5.321146 4.777883 24 C 4.128104 5.479192 5.186126 6.183836 5.599932 25 C 4.630753 6.526197 6.238055 7.430653 6.965420 26 H 5.313271 7.284963 6.864697 8.195738 7.709938 27 H 3.988240 6.195306 5.928323 7.276055 6.967927 28 H 5.368908 7.148847 6.994584 7.978769 7.474812 29 C 5.547722 6.477954 6.195011 6.889981 6.108066 30 H 5.655591 6.131089 5.842894 6.328955 5.448754 31 H 6.223625 7.324976 6.923847 7.777725 7.000183 32 H 6.109190 6.985742 6.853674 7.339900 6.540651 33 C 3.618688 4.978089 4.399976 5.759039 5.257772 34 H 3.617032 4.348302 3.744716 4.926173 4.344432 35 H 2.809233 4.634193 4.014022 5.663638 5.366368 36 H 4.527832 5.915604 5.225365 6.652470 6.119990 37 Br 2.618926 3.477974 3.860463 4.844124 5.503534 11 12 13 14 15 11 H 0.000000 12 C 2.162942 0.000000 13 H 3.065304 1.099419 0.000000 14 C 2.744428 1.532228 2.161650 0.000000 15 H 3.081095 2.182831 2.525114 1.097308 0.000000 16 H 2.563280 2.182733 3.082167 1.097118 1.769865 17 H 3.763345 2.186131 2.506536 1.096364 1.770829 18 H 2.556982 1.099450 1.756765 2.164241 3.084018 19 H 2.493023 2.835700 3.239835 4.220757 4.806812 20 H 3.148468 4.184546 4.341548 5.229531 5.166165 21 H 2.649766 4.276636 4.795101 5.280696 5.481792 22 H 5.421051 6.414527 6.421679 7.554880 7.471366 23 O 5.730355 6.624107 6.540661 7.595834 7.308628 24 C 6.759010 7.319467 7.038811 8.332807 8.000371 25 C 7.956902 8.597049 8.330967 9.705295 9.448520 26 H 8.808370 9.257321 8.881228 10.378345 10.097644 27 H 7.777270 8.446521 8.222719 9.660638 9.526969 28 H 8.390395 9.241968 9.065590 10.276865 9.980270 29 C 7.452651 7.966742 7.648517 8.771644 8.256186 30 H 6.922354 7.315605 6.973438 7.997561 7.400156 31 H 8.412379 8.757982 8.336916 9.579828 9.047986 32 H 7.765796 8.527149 8.324093 9.257610 8.715338 33 C 6.536418 6.651056 6.180954 7.766244 7.500574 34 H 5.762300 5.738001 5.235127 6.777274 6.462657 35 H 6.439409 6.536761 6.090606 7.798795 7.686713 36 H 7.492298 7.407519 6.817727 8.491181 8.181132 37 Br 4.916569 5.753187 6.065228 7.105415 7.638004 16 17 18 19 20 16 H 0.000000 17 H 1.771492 0.000000 18 H 2.533057 2.505422 0.000000 19 H 4.381022 4.917234 2.572508 0.000000 20 H 5.476935 6.196999 4.710267 3.068055 0.000000 21 H 5.212447 6.268576 4.493724 2.512832 1.761705 22 H 7.821102 8.485726 6.827249 4.744450 2.352819 23 O 7.935074 8.533831 7.234402 5.521521 2.647445 24 C 8.812495 9.184353 7.947491 6.342443 3.696751 25 C 10.149797 10.556082 9.116681 7.246576 4.814051 26 H 10.902942 11.170831 9.783597 8.008106 5.700192 27 H 10.069229 10.502749 8.843975 6.781138 4.668957 28 H 10.641004 11.183433 9.787764 7.870138 5.264037 29 C 9.278888 9.612694 8.739744 7.446528 4.621410 30 H 8.540814 8.812742 8.170503 7.167205 4.381412 31 H 10.158055 10.361106 9.525870 8.279935 5.586793 32 H 9.662736 10.160444 9.310247 7.939487 4.961805 33 C 8.393475 8.493389 7.233337 5.821271 3.712111 34 H 7.447331 7.488958 6.405477 5.286764 3.224940 35 H 8.400560 8.502209 6.964932 5.324361 3.650082 36 H 9.197922 9.141638 8.002613 6.745208 4.778431 37 Br 7.131438 7.823684 5.419648 2.920954 4.079946 21 22 23 24 25 21 H 0.000000 22 H 3.242458 0.000000 23 O 3.984659 1.421199 0.000000 24 C 5.180993 2.346559 1.386701 0.000000 25 C 6.036218 2.823587 2.428490 1.551897 0.000000 26 H 7.006634 3.832185 3.388975 2.224613 1.099565 27 H 5.675263 2.485619 2.685856 2.185099 1.096843 28 H 6.356349 3.193837 2.712500 2.187428 1.098024 29 C 6.197108 3.690179 2.380361 1.548863 2.517974 30 H 6.043762 4.045327 2.689224 2.184833 3.479111 31 H 7.193483 4.541349 3.350922 2.222535 2.737640 32 H 6.378759 3.907497 2.580015 2.174252 2.811248 33 C 5.303449 2.935362 2.430931 1.552755 2.523445 34 H 4.926744 3.214409 2.624728 2.177430 3.475868 35 H 5.027441 2.720105 2.781019 2.194629 2.722089 36 H 6.387957 3.969857 3.387324 2.227363 2.854706 37 Br 3.153090 4.293643 5.601482 6.402225 6.695796 26 27 28 29 30 26 H 0.000000 27 H 1.776310 0.000000 28 H 1.778612 1.771444 0.000000 29 C 2.817948 3.478214 2.737553 0.000000 30 H 3.796069 4.330937 3.774523 1.098307 0.000000 31 H 2.589653 3.775920 3.010564 1.099553 1.781123 32 H 3.254236 3.784036 2.584239 1.097036 1.771265 33 C 2.762384 2.802932 3.485062 2.515420 2.712929 34 H 3.804081 3.760733 4.327459 2.814474 2.567170 35 H 3.006740 2.553752 3.758208 3.479261 3.759670 36 H 2.652806 3.275847 3.836190 2.730314 2.964462 37 Br 7.493140 5.879684 7.196264 7.822564 7.953738 31 32 33 34 35 31 H 0.000000 32 H 1.781704 0.000000 33 C 2.837277 3.470409 0.000000 34 H 3.291245 3.767555 1.097322 0.000000 35 H 3.805149 4.328510 1.097885 1.773283 0.000000 36 H 2.609761 3.777277 1.099818 1.780303 1.774057 37 Br 8.601019 8.171250 6.178956 6.158213 5.370033 36 37 36 H 0.000000 37 Br 7.116746 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.753500 0.103748 -0.651094 2 6 0 -0.029218 -1.074084 -0.037826 3 6 0 1.137404 -1.570630 -0.723112 4 1 0 1.621350 -2.419400 -0.231894 5 1 0 0.982430 -1.772760 -1.789221 6 1 0 0.072336 -1.006015 1.044478 7 6 0 -1.841797 0.747250 0.212954 8 1 0 -1.422973 0.975806 1.204716 9 6 0 -2.414603 2.031536 -0.399465 10 1 0 -1.591139 2.720256 -0.640966 11 1 0 -2.902940 1.794551 -1.356833 12 6 0 -3.416614 2.746983 0.515954 13 1 0 -2.897995 3.075366 1.428051 14 6 0 -4.090337 3.952894 -0.147068 15 1 0 -3.349461 4.704415 -0.447737 16 1 0 -4.640815 3.653185 -1.047522 17 1 0 -4.800548 4.439211 0.531982 18 1 0 -4.183926 2.030915 0.843477 19 1 0 -2.647484 0.021139 0.376637 20 1 0 0.050173 0.834063 -0.837761 21 1 0 -1.153478 -0.176166 -1.634169 22 1 0 1.930741 -0.574657 -0.716383 23 8 0 2.686915 0.611193 -0.920753 24 6 0 3.634706 0.836178 0.066168 25 6 0 4.586369 -0.379617 0.222895 26 1 0 5.330336 -0.241997 1.020778 27 1 0 4.006837 -1.281932 0.453185 28 1 0 5.124548 -0.560995 -0.716851 29 6 0 4.475017 2.071763 -0.341491 30 1 0 3.844085 2.970722 -0.350220 31 1 0 5.325534 2.254125 0.331100 32 1 0 4.861699 1.928587 -1.358087 33 6 0 2.968182 1.128045 1.437886 34 1 0 2.203185 1.904510 1.311406 35 1 0 2.471766 0.228749 1.825428 36 1 0 3.682705 1.469652 2.201011 37 35 0 -1.684170 -2.726436 0.142475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4099839 0.2600819 0.1686437 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1107.2603863953 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999862 0.010322 0.001076 0.012981 Ang= 1.90 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21498987. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 1239. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2665 2514. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 1239. Iteration 1 A^-1*A deviation from orthogonality is 5.18D-13 for 1759 1721. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -3080.64413199 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0068 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 -0.000059684 -0.000141624 0.000150521 2 6 -0.000201497 0.000259022 -0.000126469 3 6 -0.000096387 0.000159279 0.000019853 4 1 0.000251989 -0.000035755 -0.000125213 5 1 -0.000155773 -0.000198588 0.000040898 6 1 0.000001288 -0.000222480 0.000206299 7 6 0.000006532 -0.000141019 0.000051278 8 1 0.000154150 0.000165781 -0.000103848 9 6 0.000214207 0.000051240 -0.000113194 10 1 -0.000073208 -0.000140969 -0.000317683 11 1 0.000051026 -0.000066707 0.000340383 12 6 -0.000092735 0.000012697 -0.000031859 13 1 -0.000210198 -0.000243302 0.000315377 14 6 -0.000010938 0.000286644 -0.000035186 15 1 0.000078784 -0.000055908 0.000013411 16 1 -0.000046513 -0.000060470 0.000021829 17 1 0.000004538 0.000030501 -0.000008932 18 1 0.000125442 -0.000303300 -0.000315129 19 1 -0.000194023 0.000252464 0.000174849 20 1 -0.000223601 0.000178309 -0.000242501 21 1 0.000215650 0.000184310 -0.000021525 22 1 -0.000272216 -0.000513082 -0.000504942 23 8 0.000718435 -0.001271461 0.001044558 24 6 -0.000116160 0.000317431 -0.000735790 25 6 0.000416737 0.000123880 -0.000060146 26 1 0.000210083 0.000134034 -0.000228634 27 1 -0.000208656 0.000319875 0.000178721 28 1 -0.000141732 -0.000186591 -0.000163383 29 6 -0.000098257 0.000310897 -0.000402201 30 1 0.000355448 0.000083574 0.000276828 31 1 -0.000469738 0.000127545 -0.000299399 32 1 0.000206495 0.000483053 0.000385924 33 6 -0.000356638 0.000064256 0.000697075 34 1 0.000130635 0.000477642 -0.000069882 35 1 -0.000177267 -0.000403526 -0.000328036 36 1 0.000103855 -0.000096620 0.000396495 37 35 -0.000040072 0.000058969 -0.000080345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271461 RMS 0.000290033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001412217 RMS 0.000280498 Search for a saddle point. Step number 39 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03815 0.00162 0.00230 0.00260 0.00309 Eigenvalues --- 0.00342 0.00393 0.00472 0.00503 0.00626 Eigenvalues --- 0.00854 0.01216 0.01482 0.01721 0.02452 Eigenvalues --- 0.02947 0.03422 0.03503 0.03764 0.03994 Eigenvalues --- 0.04201 0.04259 0.04343 0.04372 0.04410 Eigenvalues --- 0.04513 0.04551 0.04586 0.04684 0.04703 Eigenvalues --- 0.04730 0.04778 0.04895 0.04907 0.04940 Eigenvalues --- 0.05366 0.05604 0.05872 0.06272 0.06609 Eigenvalues --- 0.06809 0.07102 0.07248 0.07697 0.08129 Eigenvalues --- 0.08531 0.09519 0.09768 0.10369 0.11038 Eigenvalues --- 0.11548 0.11620 0.11948 0.11963 0.12268 Eigenvalues --- 0.12450 0.12928 0.13233 0.13352 0.13803 Eigenvalues --- 0.13944 0.14295 0.14363 0.14800 0.15154 Eigenvalues --- 0.17044 0.17583 0.18007 0.19301 0.19993 Eigenvalues --- 0.22414 0.24208 0.24426 0.24983 0.25907 Eigenvalues --- 0.27497 0.31641 0.32587 0.32744 0.32829 Eigenvalues --- 0.33009 0.33039 0.33107 0.33264 0.33333 Eigenvalues --- 0.33394 0.33746 0.33917 0.34003 0.34034 Eigenvalues --- 0.34165 0.34225 0.34250 0.34356 0.34680 Eigenvalues --- 0.34806 0.34817 0.35193 0.35238 0.35412 Eigenvalues --- 0.35498 0.36411 0.39026 0.39559 0.40504 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71073 0.45153 0.39525 0.11869 -0.11742 A70 A44 D22 D26 D2 1 0.09867 -0.09088 -0.08249 0.08071 0.07620 RFO step: Lambda0=2.902940937D-08 Lambda=-1.07905136D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10851558 RMS(Int)= 0.00241659 Iteration 2 RMS(Cart)= 0.00454139 RMS(Int)= 0.00005102 Iteration 3 RMS(Cart)= 0.00000795 RMS(Int)= 0.00005065 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85841 0.00022 0.00000 -0.00025 -0.00022 2.85818 R2 2.89385 0.00009 0.00000 0.00014 0.00008 2.89394 R3 2.08221 0.00013 0.00000 0.00109 0.00109 2.08330 R4 2.07420 -0.00003 0.00000 0.00019 0.00019 2.07439 R5 2.72355 0.00033 0.00000 -0.00046 -0.00046 2.72309 R6 2.05827 -0.00003 0.00000 -0.00041 -0.00041 2.05786 R7 4.43246 -0.00003 0.00000 0.00845 0.00843 4.44090 R8 2.06656 -0.00011 0.00000 -0.00013 -0.00013 2.06643 R9 2.07135 -0.00000 0.00000 0.00008 0.00008 2.07143 R10 2.40626 -0.00003 0.00000 -0.00393 -0.00393 2.40233 R11 2.07977 0.00002 0.00000 -0.00013 -0.00013 2.07963 R12 2.89847 0.00013 0.00000 0.00011 0.00011 2.89858 R13 2.07281 -0.00008 0.00000 -0.00050 -0.00049 2.07233 R14 2.07934 -0.00003 0.00000 0.00005 0.00005 2.07939 R15 2.07972 -0.00004 0.00000 -0.00008 -0.00008 2.07964 R16 2.89929 0.00016 0.00000 -0.00011 -0.00011 2.89918 R17 2.07760 -0.00004 0.00000 0.00004 0.00004 2.07764 R18 2.89549 -0.00002 0.00000 0.00005 0.00005 2.89554 R19 2.07766 0.00001 0.00000 -0.00009 -0.00009 2.07757 R20 2.07361 -0.00001 0.00000 -0.00012 -0.00012 2.07349 R21 2.07325 0.00003 0.00000 0.00018 0.00018 2.07343 R22 2.07183 0.00000 0.00000 -0.00003 -0.00003 2.07180 R23 5.51980 -0.00010 0.00000 -0.05592 -0.05590 5.46391 R24 2.68568 0.00014 0.00000 -0.00013 -0.00013 2.68554 R25 2.62049 0.00141 0.00000 0.00125 0.00125 2.62173 R26 2.93266 -0.00009 0.00000 0.00065 0.00065 2.93331 R27 2.92693 0.00072 0.00000 0.00113 0.00113 2.92806 R28 2.93428 0.00034 0.00000 0.00000 0.00000 2.93429 R29 2.07788 -0.00002 0.00000 0.00012 0.00012 2.07800 R30 2.07273 -0.00005 0.00000 0.00061 0.00061 2.07334 R31 2.07496 -0.00010 0.00000 -0.00058 -0.00058 2.07439 R32 2.07550 -0.00041 0.00000 -0.00136 -0.00136 2.07414 R33 2.07785 0.00002 0.00000 -0.00003 -0.00003 2.07782 R34 2.07310 0.00003 0.00000 0.00036 0.00036 2.07346 R35 2.07364 -0.00009 0.00000 0.00018 0.00018 2.07382 R36 2.07470 0.00008 0.00000 -0.00092 -0.00092 2.07379 R37 2.07835 -0.00002 0.00000 -0.00045 -0.00045 2.07790 A1 2.02500 0.00014 0.00000 0.00571 0.00547 2.03047 A2 1.80858 0.00026 0.00000 0.00279 0.00276 1.81133 A3 1.91669 -0.00022 0.00000 -0.00520 -0.00503 1.91167 A4 1.91284 -0.00011 0.00000 -0.00016 -0.00004 1.91280 A5 1.93215 -0.00005 0.00000 -0.00111 -0.00111 1.93104 A6 1.85780 -0.00000 0.00000 -0.00240 -0.00243 1.85537 A7 2.05227 0.00021 0.00000 -0.00266 -0.00270 2.04957 A8 1.98107 0.00001 0.00000 0.00539 0.00535 1.98641 A9 1.81508 -0.00004 0.00000 0.00035 0.00035 1.81544 A10 2.00263 0.00011 0.00000 0.00531 0.00532 2.00795 A11 1.94440 -0.00035 0.00000 -0.00748 -0.00742 1.93698 A12 1.60423 -0.00008 0.00000 -0.00271 -0.00278 1.60145 A13 1.99548 -0.00004 0.00000 0.00259 0.00261 1.99809 A14 1.99496 -0.00053 0.00000 -0.00530 -0.00532 1.98963 A15 1.80527 0.00138 0.00000 0.00826 0.00827 1.81353 A16 1.93514 0.00011 0.00000 -0.00174 -0.00175 1.93339 A17 1.90603 -0.00067 0.00000 -0.00493 -0.00495 1.90108 A18 1.81055 -0.00021 0.00000 0.00164 0.00165 1.81221 A19 1.90210 0.00001 0.00000 0.00178 0.00173 1.90383 A20 1.97357 -0.00000 0.00000 -0.00224 -0.00206 1.97151 A21 1.90501 0.00000 0.00000 -0.00064 -0.00082 1.90420 A22 1.90502 0.00010 0.00000 0.00138 0.00134 1.90637 A23 1.85722 0.00000 0.00000 0.00001 0.00012 1.85734 A24 1.91724 -0.00012 0.00000 -0.00015 -0.00018 1.91707 A25 1.90948 0.00003 0.00000 0.00186 0.00185 1.91133 A26 1.91001 -0.00010 0.00000 -0.00238 -0.00238 1.90762 A27 1.97809 0.00011 0.00000 0.00102 0.00101 1.97911 A28 1.85035 0.00001 0.00000 0.00001 0.00002 1.85037 A29 1.90481 0.00000 0.00000 0.00101 0.00100 1.90581 A30 1.90674 -0.00006 0.00000 -0.00157 -0.00157 1.90517 A31 1.90308 0.00005 0.00000 0.00199 0.00199 1.90507 A32 1.97794 -0.00009 0.00000 -0.00094 -0.00095 1.97700 A33 1.90692 0.00005 0.00000 -0.00100 -0.00100 1.90593 A34 1.90851 0.00005 0.00000 0.00117 0.00117 1.90968 A35 1.85106 -0.00002 0.00000 -0.00005 -0.00005 1.85101 A36 1.91200 -0.00004 0.00000 -0.00110 -0.00110 1.91090 A37 1.93983 -0.00000 0.00000 -0.00008 -0.00008 1.93974 A38 1.93989 -0.00005 0.00000 -0.00029 -0.00029 1.93960 A39 1.94543 0.00002 0.00000 0.00021 0.00021 1.94563 A40 1.87651 0.00001 0.00000 -0.00007 -0.00007 1.87644 A41 1.87894 0.00002 0.00000 0.00068 0.00068 1.87962 A42 1.88020 0.00000 0.00000 -0.00044 -0.00044 1.87976 A43 1.94817 0.00009 0.00000 0.02291 0.02278 1.97095 A44 1.97871 0.00047 0.00000 0.00220 0.00220 1.98091 A45 1.94325 -0.00006 0.00000 -0.00430 -0.00429 1.93896 A46 1.88907 0.00064 0.00000 0.00572 0.00571 1.89478 A47 1.94533 -0.00016 0.00000 0.00368 0.00367 1.94900 A48 1.89531 -0.00054 0.00000 -0.00221 -0.00221 1.89311 A49 1.89787 0.00017 0.00000 -0.00095 -0.00095 1.89692 A50 1.89173 -0.00006 0.00000 -0.00204 -0.00205 1.88968 A51 1.97158 -0.00017 0.00000 0.00127 0.00127 1.97285 A52 1.91950 0.00029 0.00000 0.00311 0.00311 1.92261 A53 1.92148 -0.00029 0.00000 -0.00615 -0.00615 1.91533 A54 1.88399 -0.00004 0.00000 -0.00076 -0.00077 1.88323 A55 1.88608 0.00014 0.00000 0.00179 0.00179 1.88787 A56 1.87840 0.00010 0.00000 0.00081 0.00081 1.87921 A57 1.92130 0.00022 0.00000 -0.00275 -0.00276 1.91854 A58 1.97248 -0.00004 0.00000 -0.00246 -0.00247 1.97001 A59 1.90818 0.00026 0.00000 0.00771 0.00771 1.91589 A60 1.88963 -0.00026 0.00000 -0.00156 -0.00157 1.88807 A61 1.87753 -0.00003 0.00000 0.00155 0.00155 1.87908 A62 1.89214 -0.00016 0.00000 -0.00239 -0.00239 1.88975 A63 1.90756 -0.00005 0.00000 0.00415 0.00415 1.91171 A64 1.93046 0.00012 0.00000 -0.00118 -0.00118 1.92927 A65 1.97412 -0.00015 0.00000 -0.00311 -0.00311 1.97101 A66 1.88081 -0.00003 0.00000 -0.00026 -0.00026 1.88055 A67 1.88927 0.00004 0.00000 -0.00156 -0.00156 1.88771 A68 1.87890 0.00006 0.00000 0.00201 0.00201 1.88090 A69 1.13317 0.00008 0.00000 0.00219 0.00207 1.13524 A70 3.07198 0.00118 0.00000 0.00774 0.00774 3.07972 A71 3.31778 -0.00060 0.00000 -0.01167 -0.01166 3.30612 D1 -2.97287 -0.00058 0.00000 -0.03308 -0.03315 -3.00602 D2 -0.56570 -0.00012 0.00000 -0.02070 -0.02077 -0.58647 D3 1.15161 -0.00023 0.00000 -0.02190 -0.02207 1.12954 D4 -0.87570 -0.00045 0.00000 -0.02810 -0.02812 -0.90382 D5 1.53147 0.00000 0.00000 -0.01572 -0.01575 1.51573 D6 -3.03441 -0.00010 0.00000 -0.01692 -0.01704 -3.05145 D7 1.10330 -0.00042 0.00000 -0.03164 -0.03165 1.07166 D8 -2.77271 0.00003 0.00000 -0.01926 -0.01927 -2.79198 D9 -1.05540 -0.00007 0.00000 -0.02046 -0.02056 -1.07597 D10 0.89945 0.00026 0.00000 0.04228 0.04217 0.94162 D11 3.02136 0.00040 0.00000 0.04382 0.04374 3.06510 D12 -1.12218 0.00024 0.00000 0.04163 0.04152 -1.08067 D13 -1.14044 -0.00009 0.00000 0.03512 0.03508 -1.10536 D14 0.98147 0.00005 0.00000 0.03666 0.03665 1.01812 D15 3.12111 -0.00010 0.00000 0.03447 0.03443 -3.12765 D16 3.09867 0.00002 0.00000 0.03881 0.03873 3.13740 D17 -1.06261 0.00016 0.00000 0.04036 0.04030 -1.02230 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D54 1.22807 -0.00029 0.00000 -0.07158 -0.07158 1.15649 D55 -1.04761 0.00004 0.00000 0.00166 0.00166 -1.04595 D56 1.04172 0.00002 0.00000 0.00132 0.00132 1.04304 D57 3.13947 0.00001 0.00000 0.00071 0.00071 3.14018 D58 1.07937 0.00008 0.00000 0.00442 0.00442 1.08380 D59 -3.11449 0.00007 0.00000 0.00408 0.00408 -3.11040 D60 -1.01674 0.00005 0.00000 0.00347 0.00347 -1.01327 D61 3.10110 0.00006 0.00000 0.00441 0.00440 3.10550 D62 -1.09276 0.00004 0.00000 0.00407 0.00407 -1.08870 D63 1.00499 0.00003 0.00000 0.00345 0.00345 1.00844 D64 0.07105 0.00004 0.00000 0.01769 0.01783 0.08888 D65 0.96581 0.00053 0.00000 0.11867 0.11867 1.08448 D66 3.04771 0.00023 0.00000 0.11701 0.11700 -3.11848 D67 -1.15674 0.00047 0.00000 0.12032 0.12034 -1.03641 D68 -3.11078 -0.00008 0.00000 -0.06130 -0.06130 3.11111 D69 -1.00469 -0.00004 0.00000 -0.05921 -0.05921 -1.06390 D70 1.06224 0.00007 0.00000 -0.06008 -0.06008 1.00217 D71 1.09423 -0.00048 0.00000 -0.06435 -0.06436 1.02987 D72 -3.08287 -0.00045 0.00000 -0.06226 -0.06226 3.13805 D73 -1.01593 -0.00033 0.00000 -0.06313 -0.06313 -1.07907 D74 -0.96086 -0.00021 0.00000 -0.06015 -0.06015 -1.02101 D75 1.14523 -0.00017 0.00000 -0.05807 -0.05806 1.08717 D76 -3.07102 -0.00006 0.00000 -0.05893 -0.05893 -3.12995 D77 1.13946 -0.00007 0.00000 -0.06979 -0.06979 1.06968 D78 -3.02851 -0.00028 0.00000 -0.07544 -0.07544 -3.10395 D79 -0.91943 -0.00032 0.00000 -0.07468 -0.07468 -0.99411 D80 -3.03183 -0.00008 0.00000 -0.07289 -0.07290 -3.10472 D81 -0.91662 -0.00029 0.00000 -0.07855 -0.07855 -0.99517 D82 1.19246 -0.00033 0.00000 -0.07779 -0.07779 1.11467 D83 -0.97284 -0.00021 0.00000 -0.07638 -0.07638 -1.04922 D84 1.14237 -0.00042 0.00000 -0.08204 -0.08203 1.06034 D85 -3.03173 -0.00046 0.00000 -0.08127 -0.08127 -3.11301 D86 -0.87270 -0.00058 0.00000 -0.08168 -0.08168 -0.95438 D87 1.19530 -0.00057 0.00000 -0.08015 -0.08015 1.11515 D88 -2.97877 -0.00050 0.00000 -0.08056 -0.08056 -3.05933 D89 -3.02137 -0.00051 0.00000 -0.07804 -0.07804 -3.09941 D90 -0.95338 -0.00050 0.00000 -0.07651 -0.07651 -1.02988 D91 1.15574 -0.00043 0.00000 -0.07692 -0.07692 1.07882 D92 1.20445 0.00007 0.00000 -0.07374 -0.07374 1.13071 D93 -3.01074 0.00008 0.00000 -0.07221 -0.07221 -3.08295 D94 -0.90162 0.00015 0.00000 -0.07262 -0.07262 -0.97425 Item Value Threshold Converged? Maximum Force 0.001412 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.505844 0.001800 NO RMS Displacement 0.107908 0.001200 NO Predicted change in Energy=-6.870877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074486 -0.327902 0.194395 2 6 0 0.214659 -0.120134 1.685970 3 6 0 1.536262 0.138092 2.198965 4 1 0 1.582469 0.277784 3.282530 5 1 0 2.292007 -0.583327 1.867372 6 1 0 -0.576025 0.489139 2.121249 7 6 0 -1.354954 -0.416692 -0.347843 8 1 0 -1.918291 0.471593 -0.024285 9 6 0 -1.409386 -0.519905 -1.877260 10 1 0 -0.870838 0.330181 -2.322376 11 1 0 -0.870536 -1.423469 -2.200226 12 6 0 -2.838176 -0.559528 -2.434665 13 1 0 -3.366330 0.358262 -2.138899 14 6 0 -2.889527 -0.708090 -3.958835 15 1 0 -2.381101 0.127980 -4.455260 16 1 0 -2.396877 -1.633381 -4.282887 17 1 0 -3.922593 -0.734584 -4.324974 18 1 0 -3.386015 -1.389866 -1.966584 19 1 0 -1.856187 -1.282305 0.101680 20 1 0 0.581560 0.548517 -0.241648 21 1 0 0.659184 -1.205513 -0.110426 22 1 0 1.879170 1.221255 1.628638 23 8 0 2.336086 2.291211 0.812533 24 6 0 2.115976 3.543423 1.367773 25 6 0 2.887644 3.705132 2.704870 26 1 0 2.759916 4.698919 3.157925 27 1 0 2.546389 2.956983 3.431222 28 1 0 3.959869 3.541074 2.536330 29 6 0 2.623489 4.619347 0.374975 30 1 0 2.066074 4.550773 -0.568046 31 1 0 2.517128 5.642751 0.762677 32 1 0 3.682990 4.445466 0.148845 33 6 0 0.606755 3.796825 1.630628 34 1 0 0.041848 3.643608 0.702332 35 1 0 0.221954 3.090199 2.376882 36 1 0 0.399988 4.813938 1.993673 37 35 0 -0.682463 -2.080823 2.620566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512486 0.000000 3 C 2.524330 1.440999 0.000000 4 H 3.489620 2.139684 1.093509 0.000000 5 H 2.789533 2.136078 1.096152 1.802117 0.000000 6 H 2.191686 1.088973 2.142669 2.460151 3.072498 7 C 1.531406 2.586122 3.892704 4.721267 4.270277 8 H 2.158281 2.797247 4.121651 4.819535 4.734747 9 C 2.555483 3.936235 5.072023 6.017553 5.265605 10 H 2.767823 4.177072 5.125774 6.118532 5.328421 11 H 2.797774 4.240147 5.252050 6.242765 5.220428 12 C 3.930548 5.147087 6.410375 7.275268 6.695287 13 H 4.213584 5.261366 6.549881 7.340912 6.996683 14 C 5.116565 6.468809 7.630344 8.567852 7.797984 15 H 5.277975 6.671899 7.721693 8.695155 7.894274 16 H 5.278064 6.688594 7.786020 8.759183 7.804738 17 H 6.047043 7.322968 8.551166 9.444825 8.774354 18 H 4.215763 5.283769 6.626859 7.417553 6.898525 19 H 2.155686 2.854649 4.233774 4.937210 4.562209 20 H 1.102437 2.073023 2.652640 3.673547 2.941882 21 H 1.097720 2.145388 2.812086 3.816383 2.639112 22 H 2.777377 2.138506 1.271260 1.927052 1.866533 23 O 3.515207 3.328352 2.682878 3.274555 3.062287 24 C 4.531187 4.139795 3.552918 3.822999 4.160607 25 C 5.521024 4.776575 3.847850 3.712666 4.409884 26 H 6.423626 5.645197 4.818514 4.576936 5.457709 27 H 5.232382 4.236923 3.238049 2.851202 3.878677 28 H 5.962368 5.306049 4.191417 4.105838 4.498884 29 C 5.568240 5.475751 4.958896 5.327923 5.422633 30 H 5.324397 5.506878 5.235343 5.772283 5.686941 31 H 6.475966 6.274127 5.772893 6.000510 6.327328 32 H 5.984013 5.936057 5.231147 5.621543 5.493353 33 C 4.399937 3.936924 3.817502 4.008048 4.699134 34 H 4.003993 3.893991 4.094122 4.512174 4.928237 35 H 4.058128 3.283846 3.236355 3.252826 4.247295 36 H 5.457277 4.947130 4.816306 4.861698 5.720678 37 Br 3.087396 2.350021 3.166081 3.336336 3.414273 6 7 8 9 10 6 H 0.000000 7 C 2.742932 0.000000 8 H 2.530870 1.100495 0.000000 9 C 4.207224 1.533862 2.162307 0.000000 10 H 4.456230 2.165865 2.529502 1.100367 0.000000 11 H 4.734971 2.163235 3.069816 1.100496 1.757898 12 C 5.193591 2.564211 2.778369 1.534181 2.162084 13 H 5.094290 2.802511 2.565395 2.160848 2.502386 14 C 6.614611 3.934348 4.220858 2.561091 2.798412 15 H 6.829290 4.268550 4.468311 2.830206 2.621254 16 H 6.988101 4.248589 4.774479 2.828782 3.166697 17 H 7.365515 4.744618 4.895714 3.514769 3.802280 18 H 5.304439 2.773553 3.064599 2.161451 3.067778 19 H 2.975817 1.096628 1.759513 2.167277 3.073609 20 H 2.631884 2.166332 2.510463 2.789376 2.546873 21 H 3.062346 2.176087 3.076278 2.805484 3.097102 22 H 2.608954 4.129032 4.208902 5.112491 4.895617 23 O 3.666141 4.722604 4.702233 5.400548 4.894656 24 C 4.140440 5.538339 5.258258 6.282440 5.732642 25 C 4.762377 6.656435 6.403208 7.570424 7.126689 26 H 5.470415 7.442582 7.062745 8.364944 7.893158 27 H 4.189958 6.394020 6.168554 7.477760 7.188979 28 H 5.482786 7.227012 7.108532 8.049859 7.566544 29 C 5.508628 6.458495 6.163687 6.910033 6.154915 30 H 5.541649 6.035531 5.728050 6.285272 5.432911 31 H 6.162226 7.276202 6.858070 7.769499 7.015645 32 H 6.138575 7.019127 6.869934 7.395424 6.616634 33 C 3.546895 5.051373 4.491298 5.916440 5.461424 34 H 3.513655 4.420403 3.798921 5.108348 4.578281 35 H 2.732697 4.712647 4.147692 5.813075 5.558320 36 H 4.435399 5.993497 5.320012 6.834314 6.351957 37 Br 2.620182 3.468866 3.877801 4.816152 5.502827 11 12 13 14 15 11 H 0.000000 12 C 2.161703 0.000000 13 H 3.067134 1.099438 0.000000 14 C 2.771426 1.532254 2.162548 0.000000 15 H 3.126336 2.182747 2.527693 1.097245 0.000000 16 H 2.590609 2.182619 3.082720 1.097213 1.769845 17 H 3.782085 2.186292 2.506525 1.096350 1.771210 18 H 2.526529 1.099404 1.756710 2.163420 3.083377 19 H 2.508028 2.814206 3.161042 4.229102 4.798972 20 H 3.135816 4.210901 4.384244 5.238797 5.168049 21 H 2.599002 4.248636 4.771253 5.258425 5.468008 22 H 5.405150 6.475722 6.515701 7.594913 7.507261 23 O 5.758297 6.741216 6.705579 7.685623 7.394665 24 C 6.805871 7.472374 7.245528 8.455956 8.111514 25 C 8.030345 8.796998 8.589286 9.861907 9.582440 26 H 8.909186 9.500893 9.188500 10.573563 10.260805 27 H 7.910559 8.704483 8.528766 9.879013 9.720083 28 H 8.391333 9.366918 9.255336 10.351657 10.036904 29 C 7.440127 8.033966 7.768806 8.806636 8.279461 30 H 6.854141 7.324692 7.039584 7.981922 7.378950 31 H 8.377740 8.796053 8.423779 9.584247 9.035055 32 H 7.790836 8.616849 8.463564 9.307532 8.752809 33 C 6.641483 6.882730 6.466719 7.985008 7.708809 34 H 5.910377 5.983448 5.521030 7.018313 6.695602 35 H 6.520479 6.770221 6.382126 8.015586 7.888523 36 H 7.622878 7.679194 7.149570 8.760483 8.442831 37 Br 4.869037 5.702351 5.983710 7.074183 7.604702 16 17 18 19 20 16 H 0.000000 17 H 1.771275 0.000000 18 H 2.530406 2.505857 0.000000 19 H 4.431707 4.915822 2.574812 0.000000 20 H 5.473881 6.213477 4.740715 3.067963 0.000000 21 H 5.189605 6.243145 4.454541 2.525465 1.760644 22 H 7.834516 8.539980 6.889538 4.748927 2.373676 23 O 7.985403 8.644101 7.349575 5.554321 2.688241 24 C 8.893542 9.336650 8.107230 6.377203 3.730165 25 C 10.259368 10.747517 9.334896 7.359013 4.895325 26 H 11.047905 11.409323 10.055165 8.150097 5.790351 27 H 10.247673 10.753324 9.122763 6.959891 4.811573 28 H 10.662313 11.291233 9.927357 7.938452 5.299578 29 C 9.273422 9.674983 8.815195 7.414289 4.595797 30 H 8.483026 8.826870 8.183665 7.060982 4.281164 31 H 10.126562 10.393488 9.578813 8.217007 5.541327 32 H 9.672507 10.231953 9.407282 7.968191 4.995754 33 C 8.571966 8.747448 7.468862 5.848190 3.749341 34 H 7.658094 7.756234 6.649001 5.312998 3.280545 35 H 8.574555 8.759058 7.207920 5.349206 3.666901 36 H 9.422610 9.454951 8.276752 6.770092 4.819071 37 Br 7.127208 7.781474 5.369223 2.891375 4.086986 21 22 23 24 25 21 H 0.000000 22 H 3.225200 0.000000 23 O 3.986344 1.421128 0.000000 24 C 5.182636 2.348742 1.387362 0.000000 25 C 6.083286 2.888761 2.425763 1.552240 0.000000 26 H 7.068063 3.899818 3.387853 2.225865 1.099629 27 H 5.781971 2.589834 2.710168 2.187919 1.097165 28 H 6.358454 3.245732 2.677742 2.182996 1.097719 29 C 6.166288 3.697663 2.386268 1.549461 2.516739 30 H 5.943365 3.993250 2.661678 2.182806 3.478802 31 H 7.149335 4.550440 3.356796 2.221315 2.768349 32 H 6.414374 3.979835 2.625918 2.180596 2.777396 33 C 5.296925 2.872735 2.434490 1.552757 2.522867 34 H 4.955367 3.178300 2.665455 2.180563 3.480302 35 H 4.983073 2.607524 2.748658 2.193406 2.755290 36 H 6.381866 3.902384 3.392302 2.224988 2.814904 37 Br 3.166149 4.295300 5.612067 6.405692 6.799268 26 27 28 29 30 26 H 0.000000 27 H 1.776127 0.000000 28 H 1.779571 1.771983 0.000000 29 C 2.787428 3.479949 2.760442 0.000000 30 H 3.792918 4.331861 3.774004 1.097590 0.000000 31 H 2.585919 3.786204 3.105542 1.099537 1.779520 32 H 3.157668 3.779080 2.568009 1.097229 1.771846 33 C 2.789716 2.776627 3.482683 2.514046 2.744489 34 H 3.812022 3.767097 4.327234 2.779227 2.556228 35 H 3.104716 2.555852 3.768385 3.480416 3.769172 36 H 2.634003 3.181488 3.819347 2.757173 3.067166 37 Br 7.622573 6.038388 7.291370 7.801556 7.854920 31 32 33 34 35 31 H 0.000000 32 H 1.780313 0.000000 33 C 2.794693 3.475578 0.000000 34 H 3.182330 3.769249 1.097419 0.000000 35 H 3.793284 4.333551 1.097400 1.772799 0.000000 36 H 2.585452 3.783816 1.099578 1.779184 1.774774 37 Br 8.564037 8.231587 6.098263 6.080573 5.255171 36 37 36 H 0.000000 37 Br 7.007312 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.750597 0.135480 -0.620485 2 6 0 -0.002798 -1.038757 -0.029235 3 6 0 1.159225 -1.510994 -0.738583 4 1 0 1.660732 -2.362630 -0.270642 5 1 0 0.984794 -1.699969 -1.804140 6 1 0 0.105732 -0.990915 1.053260 7 6 0 -1.866390 0.733814 0.241030 8 1 0 -1.458522 0.990766 1.230327 9 6 0 -2.500301 1.982932 -0.383946 10 1 0 -1.717662 2.728674 -0.589262 11 1 0 -2.933751 1.720767 -1.360922 12 6 0 -3.585645 2.619386 0.493931 13 1 0 -3.144882 2.910541 1.458151 14 6 0 -4.248423 3.840274 -0.152566 15 1 0 -3.511752 4.626137 -0.361565 16 1 0 -4.725804 3.573798 -1.103868 17 1 0 -5.018912 4.270325 0.498117 18 1 0 -4.351825 1.865581 0.725090 19 1 0 -2.636065 -0.028494 0.411555 20 1 0 0.035011 0.891189 -0.785081 21 1 0 -1.131421 -0.134599 -1.613974 22 1 0 1.947549 -0.513696 -0.731849 23 8 0 2.710735 0.670199 -0.920379 24 6 0 3.667323 0.874227 0.063534 25 6 0 4.711112 -0.274611 0.074684 26 1 0 5.502982 -0.129268 0.823686 27 1 0 4.217934 -1.231487 0.286664 28 1 0 5.184370 -0.355166 -0.912497 29 6 0 4.404547 2.204303 -0.233501 30 1 0 3.693044 3.039708 -0.209729 31 1 0 5.208088 2.417507 0.486115 32 1 0 4.843213 2.169103 -1.238610 33 6 0 3.026144 0.977504 1.473952 34 1 0 2.254443 1.757753 1.469950 35 1 0 2.543259 0.030821 1.747629 36 1 0 3.755898 1.221333 2.259495 37 35 0 -1.630786 -2.725449 0.136064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4182019 0.2539631 0.1673045 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.8237847708 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999918 -0.006672 -0.000637 -0.010892 Ang= -1.47 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21482928. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 871. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2667 2516. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1737 1712. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -3080.64481337 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0068 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 -0.000035869 -0.000143427 0.000022016 2 6 0.000027888 0.000065121 -0.000042921 3 6 -0.000059481 -0.000129049 -0.000081590 4 1 0.000017554 -0.000005655 -0.000001689 5 1 0.000025902 0.000019084 0.000003109 6 1 0.000053116 0.000073363 0.000011233 7 6 0.000025986 -0.000018571 0.000037968 8 1 0.000104126 0.000088421 -0.000061357 9 6 -0.000015297 -0.000019810 0.000016047 10 1 -0.000051772 0.000002055 -0.000072622 11 1 0.000040433 -0.000009319 0.000068261 12 6 0.000005103 -0.000018364 -0.000005689 13 1 -0.000050148 -0.000058746 0.000086286 14 6 0.000014465 0.000066650 -0.000016494 15 1 0.000021505 -0.000014113 0.000003478 16 1 -0.000021067 -0.000012306 0.000000176 17 1 0.000001386 0.000023075 0.000001125 18 1 0.000067985 -0.000088633 -0.000069329 19 1 -0.000019515 0.000007959 0.000122428 20 1 -0.000083666 0.000074386 -0.000018670 21 1 0.000086376 0.000071623 -0.000095990 22 1 -0.000190614 0.000086072 -0.000076838 23 8 0.000048140 0.000189663 0.000083864 24 6 -0.000049695 -0.000032150 0.000014581 25 6 0.000228539 0.000068499 -0.000075555 26 1 0.000092016 0.000032951 -0.000057845 27 1 -0.000058827 0.000046855 0.000034202 28 1 -0.000115482 0.000045363 -0.000067441 29 6 -0.000144441 -0.000022448 0.000037479 30 1 0.000139183 -0.000117334 -0.000090932 31 1 -0.000133332 0.000013854 -0.000034906 32 1 0.000116744 -0.000074765 0.000148379 33 6 0.000011150 -0.000086567 0.000061303 34 1 0.000012716 0.000067205 0.000108210 35 1 -0.000010932 -0.000158402 -0.000083572 36 1 -0.000010833 -0.000040771 0.000172964 37 35 -0.000089342 0.000008229 -0.000079671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228539 RMS 0.000075065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402002 RMS 0.000088221 Search for a saddle point. Step number 40 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 28 29 30 31 32 34 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03821 0.00116 0.00186 0.00251 0.00321 Eigenvalues --- 0.00349 0.00389 0.00398 0.00483 0.00621 Eigenvalues --- 0.00746 0.01216 0.01485 0.01717 0.02442 Eigenvalues --- 0.02947 0.03422 0.03476 0.03769 0.03993 Eigenvalues --- 0.04201 0.04260 0.04343 0.04371 0.04410 Eigenvalues --- 0.04516 0.04550 0.04585 0.04685 0.04703 Eigenvalues --- 0.04729 0.04772 0.04895 0.04907 0.04940 Eigenvalues --- 0.05372 0.05602 0.05866 0.06247 0.06577 Eigenvalues --- 0.06809 0.07102 0.07244 0.07681 0.08118 Eigenvalues --- 0.08539 0.09548 0.09788 0.10369 0.11020 Eigenvalues --- 0.11542 0.11599 0.11947 0.11961 0.12249 Eigenvalues --- 0.12445 0.12931 0.13230 0.13349 0.13803 Eigenvalues --- 0.13957 0.14288 0.14363 0.14795 0.15154 Eigenvalues --- 0.17044 0.17578 0.18005 0.19334 0.19962 Eigenvalues --- 0.22415 0.24205 0.24416 0.24985 0.25909 Eigenvalues --- 0.27501 0.31651 0.32607 0.32744 0.32829 Eigenvalues --- 0.33007 0.33039 0.33107 0.33262 0.33332 Eigenvalues --- 0.33394 0.33747 0.33914 0.34003 0.34035 Eigenvalues --- 0.34165 0.34225 0.34250 0.34356 0.34681 Eigenvalues --- 0.34806 0.34817 0.35193 0.35238 0.35412 Eigenvalues --- 0.35499 0.36412 0.39019 0.39559 0.40482 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71067 0.45180 0.39486 0.11934 -0.11740 A70 A44 D22 D26 D2 1 0.09851 -0.08928 -0.08206 0.08114 0.07661 RFO step: Lambda0=2.449952232D-07 Lambda=-2.93354757D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13134640 RMS(Int)= 0.00429055 Iteration 2 RMS(Cart)= 0.00867771 RMS(Int)= 0.00002777 Iteration 3 RMS(Cart)= 0.00002909 RMS(Int)= 0.00002429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85818 0.00005 0.00000 -0.00085 -0.00090 2.85729 R2 2.89394 -0.00006 0.00000 -0.00043 -0.00042 2.89352 R3 2.08330 0.00002 0.00000 0.00044 0.00044 2.08375 R4 2.07439 0.00001 0.00000 0.00030 0.00030 2.07469 R5 2.72309 -0.00003 0.00000 -0.00033 -0.00033 2.72277 R6 2.05786 0.00002 0.00000 0.00001 0.00001 2.05787 R7 4.44090 0.00004 0.00000 0.00128 0.00128 4.44218 R8 2.06643 0.00000 0.00000 0.00011 0.00011 2.06654 R9 2.07143 -0.00000 0.00000 -0.00014 -0.00014 2.07129 R10 2.40233 -0.00005 0.00000 0.00001 0.00001 2.40234 R11 2.07963 0.00000 0.00000 -0.00006 -0.00006 2.07957 R12 2.89858 -0.00001 0.00000 -0.00014 -0.00014 2.89844 R13 2.07233 0.00001 0.00000 0.00004 0.00005 2.07238 R14 2.07939 0.00000 0.00000 0.00009 0.00009 2.07949 R15 2.07964 0.00001 0.00000 0.00010 0.00010 2.07974 R16 2.89918 -0.00004 0.00000 -0.00042 -0.00042 2.89876 R17 2.07764 -0.00000 0.00000 0.00011 0.00011 2.07775 R18 2.89554 0.00001 0.00000 0.00003 0.00003 2.89557 R19 2.07757 0.00000 0.00000 -0.00004 -0.00004 2.07753 R20 2.07349 -0.00000 0.00000 -0.00007 -0.00007 2.07342 R21 2.07343 0.00000 0.00000 0.00006 0.00006 2.07349 R22 2.07180 -0.00000 0.00000 -0.00001 -0.00001 2.07180 R23 5.46391 -0.00011 0.00000 -0.04371 -0.04369 5.42022 R24 2.68554 -0.00011 0.00000 -0.00256 -0.00256 2.68298 R25 2.62173 -0.00023 0.00000 -0.00084 -0.00084 2.62090 R26 2.93331 -0.00005 0.00000 -0.00006 -0.00006 2.93325 R27 2.92806 -0.00018 0.00000 -0.00143 -0.00143 2.92662 R28 2.93429 -0.00001 0.00000 -0.00167 -0.00167 2.93262 R29 2.07800 -0.00001 0.00000 0.00005 0.00005 2.07805 R30 2.07334 0.00001 0.00000 0.00066 0.00066 2.07400 R31 2.07439 -0.00011 0.00000 -0.00085 -0.00085 2.07354 R32 2.07414 0.00002 0.00000 0.00007 0.00007 2.07421 R33 2.07782 0.00000 0.00000 0.00002 0.00002 2.07785 R34 2.07346 0.00011 0.00000 0.00067 0.00067 2.07413 R35 2.07382 -0.00010 0.00000 -0.00041 -0.00041 2.07341 R36 2.07379 0.00004 0.00000 -0.00046 -0.00046 2.07333 R37 2.07790 0.00002 0.00000 -0.00013 -0.00013 2.07777 A1 2.03047 0.00003 0.00000 0.00302 0.00294 2.03341 A2 1.81133 0.00004 0.00000 -0.00455 -0.00448 1.80686 A3 1.91167 -0.00001 0.00000 0.00080 0.00078 1.91244 A4 1.91280 -0.00002 0.00000 0.00059 0.00059 1.91339 A5 1.93104 -0.00004 0.00000 0.00011 0.00016 1.93120 A6 1.85537 -0.00001 0.00000 -0.00053 -0.00055 1.85483 A7 2.04957 -0.00001 0.00000 -0.00099 -0.00091 2.04866 A8 1.98641 0.00003 0.00000 -0.00056 -0.00060 1.98582 A9 1.81544 -0.00001 0.00000 0.00337 0.00326 1.81870 A10 2.00795 0.00002 0.00000 -0.00042 -0.00045 2.00750 A11 1.93698 -0.00002 0.00000 -0.00162 -0.00160 1.93538 A12 1.60145 -0.00001 0.00000 0.00115 0.00120 1.60265 A13 1.99809 0.00008 0.00000 0.00002 0.00002 1.99811 A14 1.98963 -0.00007 0.00000 0.00105 0.00106 1.99069 A15 1.81353 0.00007 0.00000 -0.00469 -0.00469 1.80885 A16 1.93339 -0.00002 0.00000 -0.00002 -0.00003 1.93335 A17 1.90108 -0.00010 0.00000 0.00123 0.00122 1.90230 A18 1.81221 0.00003 0.00000 0.00240 0.00240 1.81461 A19 1.90383 0.00001 0.00000 0.00037 0.00039 1.90421 A20 1.97151 -0.00006 0.00000 -0.00103 -0.00106 1.97045 A21 1.90420 0.00002 0.00000 -0.00042 -0.00043 1.90377 A22 1.90637 0.00004 0.00000 -0.00012 -0.00012 1.90625 A23 1.85734 0.00001 0.00000 0.00078 0.00074 1.85809 A24 1.91707 -0.00002 0.00000 0.00053 0.00058 1.91764 A25 1.91133 -0.00002 0.00000 0.00039 0.00039 1.91172 A26 1.90762 -0.00004 0.00000 -0.00053 -0.00053 1.90709 A27 1.97911 0.00010 0.00000 0.00080 0.00080 1.97990 A28 1.85037 0.00002 0.00000 0.00013 0.00013 1.85050 A29 1.90581 -0.00002 0.00000 0.00012 0.00012 1.90593 A30 1.90517 -0.00005 0.00000 -0.00096 -0.00096 1.90421 A31 1.90507 0.00001 0.00000 0.00103 0.00103 1.90610 A32 1.97700 -0.00005 0.00000 -0.00066 -0.00066 1.97633 A33 1.90593 0.00001 0.00000 -0.00093 -0.00093 1.90499 A34 1.90968 0.00003 0.00000 0.00067 0.00067 1.91035 A35 1.85101 -0.00000 0.00000 0.00025 0.00025 1.85126 A36 1.91090 0.00001 0.00000 -0.00029 -0.00029 1.91061 A37 1.93974 0.00000 0.00000 -0.00024 -0.00024 1.93950 A38 1.93960 -0.00001 0.00000 0.00000 0.00000 1.93960 A39 1.94563 0.00000 0.00000 0.00007 0.00007 1.94571 A40 1.87644 -0.00000 0.00000 0.00002 0.00002 1.87646 A41 1.87962 0.00000 0.00000 0.00028 0.00028 1.87991 A42 1.87976 0.00000 0.00000 -0.00014 -0.00014 1.87963 A43 1.97095 0.00002 0.00000 0.00921 0.00913 1.98008 A44 1.98091 -0.00010 0.00000 0.00044 0.00044 1.98135 A45 1.93896 0.00020 0.00000 -0.00209 -0.00209 1.93686 A46 1.89478 -0.00013 0.00000 -0.00270 -0.00270 1.89208 A47 1.94900 -0.00014 0.00000 0.00106 0.00107 1.95006 A48 1.89311 -0.00024 0.00000 -0.00057 -0.00057 1.89253 A49 1.89692 -0.00005 0.00000 -0.00059 -0.00059 1.89633 A50 1.88968 0.00035 0.00000 0.00504 0.00504 1.89471 A51 1.97285 0.00000 0.00000 0.00173 0.00173 1.97458 A52 1.92261 0.00004 0.00000 0.00050 0.00050 1.92312 A53 1.91533 -0.00012 0.00000 -0.00313 -0.00313 1.91221 A54 1.88323 0.00001 0.00000 0.00035 0.00034 1.88357 A55 1.88787 0.00000 0.00000 0.00062 0.00062 1.88849 A56 1.87921 0.00007 0.00000 -0.00010 -0.00010 1.87911 A57 1.91854 0.00007 0.00000 -0.00213 -0.00213 1.91641 A58 1.97001 0.00004 0.00000 0.00217 0.00217 1.97218 A59 1.91589 -0.00025 0.00000 -0.00209 -0.00209 1.91380 A60 1.88807 0.00001 0.00000 0.00268 0.00268 1.89075 A61 1.87908 0.00003 0.00000 -0.00110 -0.00110 1.87798 A62 1.88975 0.00010 0.00000 0.00041 0.00041 1.89016 A63 1.91171 0.00008 0.00000 0.00490 0.00490 1.91661 A64 1.92927 -0.00010 0.00000 -0.00349 -0.00349 1.92579 A65 1.97101 0.00005 0.00000 -0.00055 -0.00055 1.97046 A66 1.88055 -0.00003 0.00000 -0.00107 -0.00107 1.87948 A67 1.88771 -0.00001 0.00000 -0.00024 -0.00024 1.88747 A68 1.88090 0.00002 0.00000 0.00039 0.00039 1.88129 A69 1.13524 0.00002 0.00000 0.00590 0.00583 1.14107 A70 3.07972 -0.00011 0.00000 -0.01518 -0.01517 3.06455 A71 3.30612 -0.00017 0.00000 -0.00671 -0.00671 3.29941 D1 -3.00602 -0.00012 0.00000 -0.02780 -0.02778 -3.03380 D2 -0.58647 -0.00006 0.00000 -0.03047 -0.03044 -0.61691 D3 1.12954 -0.00007 0.00000 -0.02771 -0.02769 1.10185 D4 -0.90382 -0.00010 0.00000 -0.02858 -0.02857 -0.93239 D5 1.51573 -0.00004 0.00000 -0.03125 -0.03123 1.48450 D6 -3.05145 -0.00005 0.00000 -0.02849 -0.02848 -3.07993 D7 1.07166 -0.00009 0.00000 -0.03108 -0.03106 1.04059 D8 -2.79198 -0.00003 0.00000 -0.03376 -0.03372 -2.82570 D9 -1.07597 -0.00004 0.00000 -0.03100 -0.03097 -1.10694 D10 0.94162 0.00007 0.00000 0.01149 0.01154 0.95316 D11 3.06510 0.00010 0.00000 0.01092 0.01096 3.07606 D12 -1.08067 0.00005 0.00000 0.01059 0.01068 -1.06999 D13 -1.10536 0.00001 0.00000 0.01495 0.01497 -1.09039 D14 1.01812 0.00004 0.00000 0.01438 0.01439 1.03251 D15 -3.12765 -0.00001 0.00000 0.01405 0.01411 -3.11354 D16 3.13740 0.00005 0.00000 0.01518 0.01519 -3.13060 D17 -1.02230 0.00008 0.00000 0.01460 0.01461 -1.00769 D18 1.11512 0.00003 0.00000 0.01428 0.01432 1.12944 D19 -3.13855 0.00008 0.00000 -0.00455 -0.00452 3.14012 D20 -0.88707 0.00007 0.00000 -0.00357 -0.00354 -0.89061 D21 1.07334 0.00011 0.00000 -0.00299 -0.00296 1.07038 D22 0.73378 0.00002 0.00000 -0.00178 -0.00177 0.73201 D23 2.98526 0.00000 0.00000 -0.00080 -0.00079 2.98447 D24 -1.33751 0.00004 0.00000 -0.00022 -0.00021 -1.33772 D25 -1.05416 0.00003 0.00000 -0.00205 -0.00210 -1.05625 D26 1.19732 0.00002 0.00000 -0.00107 -0.00112 1.19621 D27 -3.12545 0.00006 0.00000 -0.00049 -0.00054 -3.12599 D28 -0.53524 0.00004 0.00000 0.01511 0.01520 -0.52004 D29 -2.75489 0.00008 0.00000 0.01505 0.01509 -2.73980 D30 1.47342 0.00007 0.00000 0.01537 0.01542 1.48884 D31 1.62795 0.00016 0.00000 0.06001 0.06003 1.68797 D32 -0.54700 0.00013 0.00000 0.06580 0.06582 -0.48118 D33 -2.60126 0.00013 0.00000 0.05957 0.05954 -2.54171 D34 -0.97272 -0.00007 0.00000 -0.03610 -0.03610 -1.00882 D35 1.04730 -0.00008 0.00000 -0.03602 -0.03602 1.01128 D36 -3.10607 -0.00010 0.00000 -0.03710 -0.03710 3.14002 D37 1.14933 -0.00006 0.00000 -0.03641 -0.03640 1.11293 D38 -3.11384 -0.00007 0.00000 -0.03633 -0.03632 3.13303 D39 -0.98402 -0.00009 0.00000 -0.03740 -0.03739 -1.02142 D40 -3.10293 -0.00004 0.00000 -0.03523 -0.03524 -3.13817 D41 -1.08291 -0.00004 0.00000 -0.03515 -0.03516 -1.11807 D42 1.04690 -0.00006 0.00000 -0.03623 -0.03624 1.01066 D43 0.40801 -0.00001 0.00000 0.00940 0.00946 0.41746 D44 -1.64384 -0.00004 0.00000 0.00876 0.00882 -1.63503 D45 2.57780 -0.00009 0.00000 0.00818 0.00823 2.58603 D46 1.04168 -0.00004 0.00000 -0.04375 -0.04375 0.99793 D47 -3.10919 -0.00003 0.00000 -0.04260 -0.04260 3.13140 D48 -0.97468 -0.00005 0.00000 -0.04411 -0.04411 -1.01879 D49 -1.09474 -0.00007 0.00000 -0.04490 -0.04490 -1.13964 D50 1.03758 -0.00006 0.00000 -0.04374 -0.04374 0.99383 D51 -3.11110 -0.00008 0.00000 -0.04525 -0.04525 3.12683 D52 -3.11032 -0.00006 0.00000 -0.04459 -0.04459 3.12827 D53 -0.97801 -0.00005 0.00000 -0.04344 -0.04344 -1.02145 D54 1.15649 -0.00007 0.00000 -0.04495 -0.04495 1.11155 D55 -1.04595 0.00001 0.00000 0.00596 0.00596 -1.03999 D56 1.04304 0.00001 0.00000 0.00583 0.00583 1.04887 D57 3.14018 0.00001 0.00000 0.00572 0.00572 -3.13729 D58 1.08380 0.00002 0.00000 0.00732 0.00732 1.09111 D59 -3.11040 0.00001 0.00000 0.00719 0.00719 -3.10322 D60 -1.01327 0.00001 0.00000 0.00707 0.00707 -1.00620 D61 3.10550 0.00003 0.00000 0.00783 0.00783 3.11334 D62 -1.08870 0.00003 0.00000 0.00771 0.00771 -1.08099 D63 1.00844 0.00003 0.00000 0.00759 0.00759 1.01603 D64 0.08888 -0.00001 0.00000 -0.01689 -0.01693 0.07195 D65 1.08448 0.00038 0.00000 0.11430 0.11430 1.19877 D66 -3.11848 0.00014 0.00000 0.11065 0.11065 -3.00782 D67 -1.03641 0.00040 0.00000 0.11578 0.11578 -0.92062 D68 3.11111 -0.00011 0.00000 -0.02783 -0.02783 3.08328 D69 -1.06390 -0.00007 0.00000 -0.02585 -0.02585 -1.08975 D70 1.00217 -0.00003 0.00000 -0.02757 -0.02757 0.97460 D71 1.02987 0.00007 0.00000 -0.02291 -0.02291 1.00696 D72 3.13805 0.00011 0.00000 -0.02093 -0.02093 3.11713 D73 -1.07907 0.00016 0.00000 -0.02265 -0.02265 -1.10171 D74 -1.02101 -0.00019 0.00000 -0.02827 -0.02827 -1.04928 D75 1.08717 -0.00015 0.00000 -0.02629 -0.02628 1.06089 D76 -3.12995 -0.00011 0.00000 -0.02801 -0.02801 3.12523 D77 1.06968 -0.00017 0.00000 -0.04342 -0.04342 1.02626 D78 -3.10395 -0.00008 0.00000 -0.04003 -0.04004 3.13920 D79 -0.99411 -0.00010 0.00000 -0.03953 -0.03954 -1.03365 D80 -3.10472 -0.00014 0.00000 -0.04787 -0.04786 3.13060 D81 -0.99517 -0.00005 0.00000 -0.04448 -0.04448 -1.03965 D82 1.11467 -0.00007 0.00000 -0.04398 -0.04398 1.07069 D83 -1.04922 -0.00013 0.00000 -0.04610 -0.04610 -1.09532 D84 1.06034 -0.00004 0.00000 -0.04272 -0.04272 1.01762 D85 -3.11301 -0.00006 0.00000 -0.04222 -0.04222 3.12796 D86 -0.95438 0.00001 0.00000 -0.04597 -0.04597 -1.00034 D87 1.11515 -0.00004 0.00000 -0.04637 -0.04637 1.06878 D88 -3.05933 -0.00006 0.00000 -0.04873 -0.04874 -3.10807 D89 -3.09941 -0.00012 0.00000 -0.04362 -0.04362 3.14016 D90 -1.02988 -0.00017 0.00000 -0.04402 -0.04402 -1.07391 D91 1.07882 -0.00019 0.00000 -0.04639 -0.04639 1.03243 D92 1.13071 -0.00001 0.00000 -0.04541 -0.04541 1.08530 D93 -3.08295 -0.00006 0.00000 -0.04581 -0.04581 -3.12876 D94 -0.97425 -0.00008 0.00000 -0.04818 -0.04818 -1.02243 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.589719 0.001800 NO RMS Displacement 0.133577 0.001200 NO Predicted change in Energy=-1.664422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022304 -0.292866 0.199587 2 6 0 0.126704 -0.075683 1.692273 3 6 0 1.439144 0.162492 2.237021 4 1 0 1.459670 0.314637 3.319757 5 1 0 2.189592 -0.576707 1.934039 6 1 0 -0.662659 0.553575 2.100697 7 6 0 -1.391690 -0.398328 -0.378363 8 1 0 -1.968199 0.491779 -0.084486 9 6 0 -1.403722 -0.525740 -1.906803 10 1 0 -0.889973 0.339479 -2.352198 11 1 0 -0.819982 -1.410771 -2.202065 12 6 0 -2.814594 -0.634483 -2.498959 13 1 0 -3.403657 0.242272 -2.193679 14 6 0 -2.821783 -0.747244 -4.027055 15 1 0 -2.346700 0.126582 -4.490295 16 1 0 -2.273106 -1.636982 -4.360620 17 1 0 -3.842961 -0.818893 -4.419532 18 1 0 -3.321608 -1.507969 -2.064680 19 1 0 -1.899480 -1.259941 0.071553 20 1 0 0.531444 0.588060 -0.225423 21 1 0 0.624247 -1.164735 -0.088254 22 1 0 1.812831 1.232741 1.661658 23 8 0 2.285663 2.285388 0.834546 24 6 0 2.134534 3.543268 1.398855 25 6 0 3.079940 3.723095 2.616730 26 1 0 3.031524 4.729900 3.056319 27 1 0 2.827678 2.999194 3.402139 28 1 0 4.115839 3.532942 2.308904 29 6 0 2.501870 4.604886 0.332782 30 1 0 1.852835 4.490479 -0.544970 31 1 0 2.405316 5.635992 0.702246 32 1 0 3.537316 4.452906 0.001964 33 6 0 0.674817 3.793394 1.862511 34 1 0 -0.010690 3.672398 1.014398 35 1 0 0.387991 3.063401 2.629712 36 1 0 0.525650 4.798458 2.282646 37 35 0 -0.829497 -2.010043 2.624860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512012 0.000000 3 C 2.523079 1.440825 0.000000 4 H 3.488630 2.139591 1.093565 0.000000 5 H 2.790345 2.136582 1.096078 1.802080 0.000000 6 H 2.190857 1.088976 2.142220 2.459162 3.072564 7 C 1.531185 2.587886 3.894660 4.723840 4.266685 8 H 2.158348 2.804908 4.136160 4.834308 4.743768 9 C 2.554341 3.936763 5.072163 6.018486 5.259902 10 H 2.782753 4.190911 5.149470 6.139422 5.356766 11 H 2.779764 4.224280 5.223437 6.218067 5.182717 12 C 3.930247 5.150720 6.415525 7.282006 6.685558 13 H 4.213230 5.259769 6.564312 7.352221 6.999516 14 C 5.114664 6.469566 7.630319 8.569368 7.789583 15 H 5.270969 6.662041 7.719501 8.690266 7.895862 16 H 5.279303 6.695839 7.781245 8.759601 7.788619 17 H 6.045927 7.325624 8.554148 9.449834 8.764600 18 H 4.217241 5.296885 6.630221 7.427965 6.872432 19 H 2.155198 2.852125 4.225988 4.930923 4.544906 20 H 1.102673 2.069282 2.658695 3.674868 2.961319 21 H 1.097881 2.145661 2.798660 3.808019 2.624072 22 H 2.769678 2.134464 1.271266 1.927934 1.868219 23 O 3.489034 3.312319 2.681458 3.277560 3.067524 24 C 4.540450 4.149010 3.551863 3.816983 4.154954 25 C 5.596397 4.899688 3.938817 3.838894 4.443769 26 H 6.514945 5.778602 4.905929 4.694111 5.488939 27 H 5.381833 4.435513 3.366364 3.014147 3.917849 28 H 5.986907 5.414389 4.304625 4.293547 4.554138 29 C 5.491262 5.421933 4.948775 5.330519 5.432352 30 H 5.175481 5.369788 5.161598 5.703363 5.651130 31 H 6.409585 6.228601 5.766128 6.005201 6.337309 32 H 5.909037 5.915872 5.273088 5.696458 5.553943 33 C 4.459665 3.911415 3.729330 3.852443 4.625737 34 H 4.048250 3.811365 3.989520 4.330265 4.872564 35 H 4.159780 3.286475 3.110371 3.029912 4.120694 36 H 5.523955 4.925947 4.725329 4.696025 5.637609 37 Br 3.091312 2.350699 3.164974 3.335761 3.412709 6 7 8 9 10 6 H 0.000000 7 C 2.753787 0.000000 8 H 2.546228 1.100462 0.000000 9 C 4.215940 1.533788 2.162133 0.000000 10 H 4.463830 2.166126 2.515608 1.100417 0.000000 11 H 4.732564 2.162817 3.069567 1.100551 1.758071 12 C 5.215279 2.564635 2.795448 1.533960 2.162014 13 H 5.104081 2.784556 2.563491 2.161453 2.520553 14 C 6.625955 3.934445 4.219909 2.560357 2.778129 15 H 6.816120 4.253888 4.437092 2.826511 2.595928 16 H 7.010042 4.262572 4.786430 2.830531 3.138983 17 H 7.383182 4.745171 4.901552 3.514204 3.786269 18 H 5.354468 2.792767 3.122799 2.160552 3.067341 19 H 2.989312 1.096654 1.759997 2.167653 3.074381 20 H 2.614938 2.166748 2.505464 2.795077 2.570096 21 H 3.065978 2.176130 3.076496 2.797873 3.111424 22 H 2.604242 4.134130 4.230158 5.115896 4.920783 23 O 3.646220 4.711306 4.707122 5.387856 4.901690 24 C 4.153930 5.579332 5.323938 6.324829 5.786390 25 C 4.931450 6.778805 6.574320 7.656251 7.204118 26 H 5.657022 7.593457 7.267982 8.480905 7.994123 27 H 4.456148 6.605938 6.437711 7.649495 7.348973 28 H 5.635071 7.280740 7.210583 8.044292 7.548658 29 C 5.436256 6.379474 6.088783 6.825885 6.075147 30 H 5.369030 5.869850 5.549951 6.133694 5.293380 31 H 6.099107 7.210964 6.797758 7.699536 6.945618 32 H 6.103217 6.926343 6.782971 7.269399 6.485619 33 C 3.513119 5.182905 4.655856 6.097784 5.669380 34 H 3.366329 4.518602 3.893036 5.300785 4.818243 35 H 2.771814 4.919284 4.419474 6.055753 5.819998 36 H 4.411827 6.145222 5.510906 7.044221 6.585459 37 Br 2.621968 3.454422 3.859574 4.803005 5.504090 11 12 13 14 15 11 H 0.000000 12 C 2.160844 0.000000 13 H 3.067246 1.099496 0.000000 14 C 2.788918 1.532267 2.163096 0.000000 15 H 3.151242 2.182559 2.530807 1.097209 0.000000 16 H 2.611915 2.182657 3.083078 1.097244 1.769856 17 H 3.795508 2.186355 2.504692 1.096347 1.771363 18 H 2.507280 1.099381 1.756905 2.163202 3.083150 19 H 2.521390 2.799315 3.106521 4.232268 4.788832 20 H 3.119101 4.226056 4.413459 5.242096 5.165832 21 H 2.571872 4.233000 4.757782 5.250102 5.465528 22 H 5.371054 6.496947 6.561738 7.600095 7.508117 23 O 5.703300 6.756517 6.761127 7.675808 7.380594 24 C 6.799875 7.559129 7.380680 8.509646 8.150908 25 C 8.049022 8.938920 8.791655 9.947570 9.638109 26 H 8.955029 9.685805 9.439960 10.697406 10.347329 27 H 8.010014 8.936543 8.817218 10.057093 9.864918 28 H 8.315737 9.408181 9.361869 10.324484 9.979821 29 C 7.324499 7.983391 7.764705 8.717497 8.174712 30 H 6.686903 7.201958 6.956739 7.836499 7.228090 31 H 8.276137 8.764362 8.439358 9.509709 8.938554 32 H 7.630629 8.513689 8.409958 9.149464 8.574329 33 C 6.770416 7.127728 6.759962 8.217700 7.933046 34 H 6.069531 6.225334 5.793941 7.269920 6.952079 35 H 6.695035 7.087607 6.752812 8.314819 8.173002 36 H 7.776753 7.971062 7.499052 9.042812 8.714904 37 Br 4.863992 5.664476 5.909107 7.057750 7.582381 16 17 18 19 20 16 H 0.000000 17 H 1.771210 0.000000 18 H 2.527319 2.508379 0.000000 19 H 4.463845 4.913399 2.578266 0.000000 20 H 5.469567 6.221373 4.756281 3.068011 0.000000 21 H 5.183703 6.231815 4.426492 2.530573 1.760601 22 H 7.822917 8.554418 6.910829 4.745856 2.370368 23 O 7.947145 8.648811 7.364547 5.537773 2.661154 24 C 8.912566 9.413423 8.202473 6.411381 3.733823 25 C 10.298978 10.865781 9.500497 7.490206 4.939748 26 H 11.121478 11.573072 10.271218 8.312750 5.845945 27 H 10.381356 10.966027 9.381596 7.181856 4.923968 28 H 10.584389 11.293928 9.992729 8.010089 5.286117 29 C 9.153651 9.605141 8.776543 7.337323 4.508776 30 H 8.314346 8.697342 8.066335 6.894004 4.132440 31 H 10.020798 10.341137 9.565026 8.153707 5.463844 32 H 9.480500 10.090093 9.319221 7.886711 4.901429 33 C 8.769640 9.008194 7.713539 5.947329 3.828079 34 H 7.886626 8.024064 6.875980 5.365114 3.368117 35 H 8.834013 9.092030 7.529666 5.519781 3.781493 36 H 9.663380 9.775407 8.571561 6.890166 4.900806 37 Br 7.142836 7.753919 5.334274 2.868256 4.089793 21 22 23 24 25 21 H 0.000000 22 H 3.197314 0.000000 23 O 3.938935 1.419771 0.000000 24 C 5.163115 2.347571 1.386920 0.000000 25 C 6.102315 2.952895 2.423646 1.552208 0.000000 26 H 7.101412 3.957324 3.386477 2.227077 1.099654 27 H 5.863127 2.679467 2.719528 2.188517 1.097513 28 H 6.325010 3.318689 2.660765 2.180335 1.097269 29 C 6.082044 3.689451 2.382978 1.548703 2.515579 30 H 5.805124 3.934929 2.636823 2.180601 3.477214 31 H 7.074390 4.545342 3.355350 2.222180 2.789184 32 H 6.328665 4.012218 2.637795 2.178656 2.752965 33 C 5.328329 2.809335 2.434260 1.551875 2.521589 34 H 5.001684 3.113857 2.688751 2.183225 3.481671 35 H 5.031928 2.513686 2.725636 2.189908 2.771634 36 H 6.417988 3.841458 3.392664 2.223758 2.791491 37 Br 3.192006 4.292471 5.600015 6.413098 6.939210 26 27 28 29 30 26 H 0.000000 27 H 1.776651 0.000000 28 H 1.779628 1.771837 0.000000 29 C 2.777376 3.479274 2.767493 0.000000 30 H 3.796829 4.330579 3.765988 1.097626 0.000000 31 H 2.599000 3.797435 3.151200 1.099549 1.781287 32 H 3.108317 3.765375 2.550097 1.097583 1.771447 33 C 2.802908 2.763335 3.479617 2.517282 2.769407 34 H 3.813505 3.769727 4.327058 2.765337 2.563905 35 H 3.153963 2.559851 3.770973 3.481457 3.776364 36 H 2.623486 3.128889 3.806794 2.782963 3.138739 37 Br 7.779491 6.250724 7.435110 7.752993 7.713593 31 32 33 34 35 31 H 0.000000 32 H 1.780874 0.000000 33 C 2.781368 3.477138 0.000000 34 H 3.128934 3.771281 1.097203 0.000000 35 H 3.795122 4.330593 1.097159 1.771740 0.000000 36 H 2.594663 3.793554 1.099508 1.778799 1.774775 37 Br 8.521873 8.229116 6.043510 5.962732 5.217484 36 37 36 H 0.000000 37 Br 6.950483 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.744366 0.156880 -0.598270 2 6 0 0.004222 -1.022813 -0.020239 3 6 0 1.166331 -1.485164 -0.735579 4 1 0 1.671878 -2.338732 -0.275440 5 1 0 0.991767 -1.665669 -1.802505 6 1 0 0.114671 -0.984995 1.062461 7 6 0 -1.886089 0.723859 0.249982 8 1 0 -1.501849 0.973258 1.250571 9 6 0 -2.527503 1.971538 -0.370012 10 1 0 -1.759772 2.746427 -0.515110 11 1 0 -2.904233 1.725260 -1.374320 12 6 0 -3.674703 2.548766 0.468899 13 1 0 -3.303518 2.782729 1.477053 14 6 0 -4.302661 3.803140 -0.147587 15 1 0 -3.558733 4.601104 -0.264602 16 1 0 -4.717713 3.590427 -1.140779 17 1 0 -5.115142 4.193523 0.476474 18 1 0 -4.448145 1.778632 0.600507 19 1 0 -2.646025 -0.053608 0.393833 20 1 0 0.038942 0.922642 -0.724460 21 1 0 -1.098038 -0.090702 -1.607707 22 1 0 1.947819 -0.482629 -0.717783 23 8 0 2.687661 0.718213 -0.880145 24 6 0 3.687903 0.884361 0.066141 25 6 0 4.824555 -0.152615 -0.138928 26 1 0 5.665041 -0.015658 0.556820 27 1 0 4.437241 -1.170663 -0.004390 28 1 0 5.211297 -0.076118 -1.162929 29 6 0 4.284823 2.304028 -0.097298 30 1 0 3.496085 3.056248 0.032476 31 1 0 5.088261 2.517687 0.622316 32 1 0 4.690166 2.419617 -1.110720 33 6 0 3.140933 0.741903 1.511424 34 1 0 2.335852 1.468574 1.677700 35 1 0 2.721769 -0.260567 1.663458 36 1 0 3.911890 0.903544 2.278507 37 35 0 -1.617471 -2.717981 0.129101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4231276 0.2507589 0.1665692 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.3124097773 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999950 -0.008549 -0.001478 -0.004920 Ang= -1.14 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21886203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2254 577. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 7.14D-14 for 2020 1994. Error on total polarization charges = 0.01100 SCF Done: E(RB3LYP) = -3080.64487183 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0068 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 0.000020085 0.000043602 -0.000029766 2 6 0.000004269 -0.000037664 0.000083077 3 6 0.000037198 0.000009684 0.000069453 4 1 -0.000000130 0.000003654 -0.000000998 5 1 -0.000030115 -0.000020498 -0.000045300 6 1 -0.000024390 -0.000063678 -0.000003993 7 6 -0.000001160 -0.000075484 -0.000025871 8 1 -0.000022859 -0.000038117 0.000012180 9 6 0.000059898 -0.000006483 -0.000016424 10 1 0.000005398 0.000015696 0.000055767 11 1 0.000032596 0.000055851 -0.000055103 12 6 -0.000025157 -0.000028800 -0.000003873 13 1 0.000033788 0.000029977 -0.000057855 14 6 -0.000029709 -0.000059045 0.000011370 15 1 -0.000019273 0.000015247 -0.000008827 16 1 0.000014046 0.000017689 -0.000010906 17 1 0.000000644 -0.000016800 -0.000005725 18 1 -0.000060395 0.000061325 0.000041527 19 1 0.000029462 0.000031130 0.000012872 20 1 0.000049333 -0.000175520 0.000016153 21 1 -0.000016239 -0.000016363 0.000045687 22 1 0.000094840 -0.000041840 -0.000099164 23 8 0.000459802 -0.000507884 0.000207480 24 6 -0.000072374 0.000000349 -0.000067081 25 6 -0.000155512 0.000072814 -0.000068435 26 1 -0.000046486 -0.000008638 0.000025751 27 1 0.000033830 -0.000003527 0.000050082 28 1 0.000001229 -0.000064812 0.000058052 29 6 0.000089361 0.000063402 -0.000205756 30 1 -0.000061687 0.000130330 0.000142402 31 1 0.000012517 0.000014567 -0.000002240 32 1 -0.000097940 0.000236360 -0.000025927 33 6 -0.000165216 0.000109687 0.000049519 34 1 -0.000173462 0.000095604 -0.000127316 35 1 0.000007727 0.000143670 0.000062721 36 1 0.000008690 0.000025367 -0.000086463 37 35 0.000007392 -0.000010856 0.000002932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507884 RMS 0.000094550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640176 RMS 0.000127779 Search for a saddle point. Step number 41 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 25 29 30 31 32 34 36 37 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03821 0.00108 0.00184 0.00263 0.00320 Eigenvalues --- 0.00377 0.00385 0.00482 0.00546 0.00562 Eigenvalues --- 0.00779 0.01221 0.01477 0.01713 0.02443 Eigenvalues --- 0.02964 0.03425 0.03494 0.03774 0.03994 Eigenvalues --- 0.04209 0.04263 0.04344 0.04371 0.04417 Eigenvalues --- 0.04514 0.04548 0.04582 0.04683 0.04704 Eigenvalues --- 0.04729 0.04780 0.04897 0.04907 0.04940 Eigenvalues --- 0.05372 0.05597 0.05874 0.06252 0.06642 Eigenvalues --- 0.06809 0.07102 0.07244 0.07732 0.08114 Eigenvalues --- 0.08542 0.09598 0.09788 0.10367 0.11023 Eigenvalues --- 0.11551 0.11597 0.11949 0.11961 0.12246 Eigenvalues --- 0.12450 0.12947 0.13239 0.13357 0.13803 Eigenvalues --- 0.13967 0.14286 0.14367 0.14803 0.15154 Eigenvalues --- 0.17044 0.17585 0.18008 0.19344 0.20000 Eigenvalues --- 0.22417 0.24209 0.24417 0.24985 0.25922 Eigenvalues --- 0.27494 0.31655 0.32601 0.32744 0.32830 Eigenvalues --- 0.33009 0.33039 0.33107 0.33263 0.33333 Eigenvalues --- 0.33395 0.33748 0.33917 0.34002 0.34035 Eigenvalues --- 0.34167 0.34226 0.34251 0.34356 0.34681 Eigenvalues --- 0.34807 0.34817 0.35193 0.35238 0.35413 Eigenvalues --- 0.35499 0.36413 0.39020 0.39560 0.40477 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71087 0.45171 0.39457 0.11953 -0.11727 A70 A44 D22 D26 D2 1 0.09655 -0.08800 -0.08224 0.08014 0.07747 RFO step: Lambda0=1.149448827D-07 Lambda=-1.21866023D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06958485 RMS(Int)= 0.00128359 Iteration 2 RMS(Cart)= 0.00282174 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85729 0.00006 0.00000 0.00059 0.00058 2.85787 R2 2.89352 0.00008 0.00000 0.00017 0.00017 2.89369 R3 2.08375 -0.00012 0.00000 -0.00026 -0.00026 2.08349 R4 2.07469 -0.00001 0.00000 -0.00018 -0.00018 2.07452 R5 2.72277 0.00006 0.00000 0.00009 0.00009 2.72286 R6 2.05787 -0.00002 0.00000 -0.00006 -0.00006 2.05780 R7 4.44218 0.00001 0.00000 0.00025 0.00025 4.44243 R8 2.06654 -0.00000 0.00000 -0.00002 -0.00002 2.06652 R9 2.07129 0.00001 0.00000 0.00006 0.00006 2.07135 R10 2.40234 0.00020 0.00000 -0.00003 -0.00003 2.40231 R11 2.07957 -0.00001 0.00000 0.00001 0.00001 2.07958 R12 2.89844 0.00002 0.00000 -0.00001 -0.00001 2.89843 R13 2.07238 -0.00004 0.00000 -0.00004 -0.00004 2.07234 R14 2.07949 -0.00001 0.00000 -0.00004 -0.00004 2.07945 R15 2.07974 -0.00002 0.00000 -0.00008 -0.00008 2.07966 R16 2.89876 0.00014 0.00000 0.00035 0.00035 2.89911 R17 2.07775 0.00000 0.00000 -0.00003 -0.00003 2.07772 R18 2.89557 0.00001 0.00000 -0.00004 -0.00004 2.89552 R19 2.07753 -0.00001 0.00000 -0.00001 -0.00001 2.07752 R20 2.07342 0.00001 0.00000 0.00003 0.00003 2.07346 R21 2.07349 -0.00002 0.00000 -0.00003 -0.00003 2.07346 R22 2.07180 0.00001 0.00000 0.00001 0.00001 2.07181 R23 5.42022 -0.00002 0.00000 0.01374 0.01375 5.43396 R24 2.68298 0.00014 0.00000 0.00154 0.00154 2.68452 R25 2.62090 0.00064 0.00000 0.00063 0.00063 2.62152 R26 2.93325 -0.00004 0.00000 -0.00015 -0.00015 2.93310 R27 2.92662 0.00034 0.00000 0.00107 0.00107 2.92769 R28 2.93262 0.00030 0.00000 0.00132 0.00132 2.93394 R29 2.07805 -0.00001 0.00000 0.00000 0.00000 2.07805 R30 2.07400 0.00003 0.00000 -0.00008 -0.00008 2.07391 R31 2.07354 0.00001 0.00000 0.00014 0.00014 2.07368 R32 2.07421 -0.00010 0.00000 -0.00038 -0.00038 2.07383 R33 2.07785 0.00000 0.00000 0.00003 0.00003 2.07788 R34 2.07413 -0.00011 0.00000 -0.00029 -0.00029 2.07384 R35 2.07341 0.00019 0.00000 0.00053 0.00053 2.07395 R36 2.07333 -0.00005 0.00000 0.00006 0.00006 2.07339 R37 2.07777 -0.00001 0.00000 -0.00002 -0.00002 2.07775 A1 2.03341 -0.00010 0.00000 -0.00229 -0.00232 2.03109 A2 1.80686 -0.00001 0.00000 0.00271 0.00273 1.80958 A3 1.91244 0.00005 0.00000 -0.00009 -0.00009 1.91235 A4 1.91339 -0.00001 0.00000 -0.00018 -0.00017 1.91322 A5 1.93120 0.00010 0.00000 0.00045 0.00046 1.93167 A6 1.85483 -0.00004 0.00000 -0.00034 -0.00034 1.85449 A7 2.04866 0.00016 0.00000 0.00109 0.00111 2.04977 A8 1.98582 -0.00004 0.00000 0.00033 0.00032 1.98614 A9 1.81870 -0.00002 0.00000 -0.00156 -0.00159 1.81711 A10 2.00750 -0.00015 0.00000 -0.00021 -0.00022 2.00728 A11 1.93538 0.00002 0.00000 0.00092 0.00093 1.93631 A12 1.60265 0.00002 0.00000 -0.00126 -0.00125 1.60140 A13 1.99811 -0.00022 0.00000 -0.00021 -0.00020 1.99791 A14 1.99069 0.00019 0.00000 -0.00056 -0.00055 1.99014 A15 1.80885 -0.00006 0.00000 0.00331 0.00331 1.81216 A16 1.93335 0.00004 0.00000 0.00037 0.00036 1.93371 A17 1.90230 0.00009 0.00000 -0.00196 -0.00197 1.90033 A18 1.81461 -0.00002 0.00000 -0.00096 -0.00096 1.81364 A19 1.90421 -0.00005 0.00000 -0.00062 -0.00062 1.90360 A20 1.97045 0.00018 0.00000 0.00142 0.00141 1.97186 A21 1.90377 -0.00003 0.00000 -0.00021 -0.00022 1.90355 A22 1.90625 -0.00014 0.00000 -0.00056 -0.00057 1.90569 A23 1.85809 0.00002 0.00000 -0.00029 -0.00030 1.85779 A24 1.91764 0.00000 0.00000 0.00017 0.00018 1.91783 A25 1.91172 0.00004 0.00000 -0.00017 -0.00017 1.91155 A26 1.90709 0.00009 0.00000 0.00055 0.00055 1.90764 A27 1.97990 -0.00023 0.00000 -0.00090 -0.00090 1.97901 A28 1.85050 -0.00005 0.00000 -0.00012 -0.00012 1.85038 A29 1.90593 0.00004 0.00000 -0.00002 -0.00002 1.90591 A30 1.90421 0.00012 0.00000 0.00073 0.00073 1.90494 A31 1.90610 -0.00005 0.00000 -0.00050 -0.00050 1.90560 A32 1.97633 0.00016 0.00000 0.00060 0.00060 1.97694 A33 1.90499 -0.00002 0.00000 0.00033 0.00033 1.90532 A34 1.91035 -0.00007 0.00000 -0.00031 -0.00031 1.91004 A35 1.85126 0.00001 0.00000 -0.00025 -0.00025 1.85102 A36 1.91061 -0.00003 0.00000 0.00008 0.00008 1.91069 A37 1.93950 -0.00000 0.00000 0.00006 0.00006 1.93956 A38 1.93960 0.00003 0.00000 0.00015 0.00015 1.93975 A39 1.94571 -0.00001 0.00000 -0.00010 -0.00010 1.94561 A40 1.87646 -0.00000 0.00000 -0.00000 -0.00000 1.87646 A41 1.87991 -0.00001 0.00000 -0.00014 -0.00014 1.87977 A42 1.87963 -0.00000 0.00000 0.00003 0.00003 1.87965 A43 1.98008 0.00003 0.00000 -0.00118 -0.00121 1.97887 A44 1.98135 0.00055 0.00000 0.00432 0.00432 1.98567 A45 1.93686 -0.00018 0.00000 0.00028 0.00028 1.93714 A46 1.89208 0.00017 0.00000 0.00163 0.00163 1.89371 A47 1.95006 0.00022 0.00000 0.00161 0.00161 1.95167 A48 1.89253 0.00014 0.00000 0.00042 0.00042 1.89295 A49 1.89633 0.00004 0.00000 -0.00032 -0.00033 1.89600 A50 1.89471 -0.00040 0.00000 -0.00374 -0.00374 1.89097 A51 1.97458 -0.00001 0.00000 -0.00049 -0.00049 1.97410 A52 1.92312 0.00005 0.00000 0.00024 0.00024 1.92336 A53 1.91221 0.00005 0.00000 0.00078 0.00078 1.91299 A54 1.88357 -0.00004 0.00000 -0.00048 -0.00048 1.88309 A55 1.88849 0.00001 0.00000 -0.00008 -0.00008 1.88841 A56 1.87911 -0.00008 0.00000 0.00001 0.00001 1.87912 A57 1.91641 -0.00002 0.00000 -0.00034 -0.00034 1.91607 A58 1.97218 -0.00008 0.00000 -0.00147 -0.00148 1.97070 A59 1.91380 0.00032 0.00000 0.00315 0.00315 1.91696 A60 1.89075 -0.00004 0.00000 -0.00141 -0.00141 1.88934 A61 1.87798 -0.00003 0.00000 0.00108 0.00108 1.87905 A62 1.89016 -0.00015 0.00000 -0.00094 -0.00094 1.88922 A63 1.91661 0.00012 0.00000 -0.00067 -0.00067 1.91594 A64 1.92579 0.00009 0.00000 0.00163 0.00163 1.92742 A65 1.97046 -0.00013 0.00000 -0.00096 -0.00096 1.96950 A66 1.87948 0.00000 0.00000 0.00080 0.00080 1.88029 A67 1.88747 -0.00007 0.00000 -0.00052 -0.00052 1.88695 A68 1.88129 -0.00002 0.00000 -0.00023 -0.00023 1.88106 A69 1.14107 -0.00002 0.00000 -0.00318 -0.00320 1.13787 A70 3.06455 0.00015 0.00000 0.01143 0.01144 3.07598 A71 3.29941 0.00019 0.00000 0.00579 0.00579 3.30521 D1 -3.03380 0.00022 0.00000 0.01353 0.01353 -3.02027 D2 -0.61691 0.00011 0.00000 0.01494 0.01495 -0.60196 D3 1.10185 0.00011 0.00000 0.01286 0.01286 1.11471 D4 -0.93239 0.00014 0.00000 0.01394 0.01394 -0.91845 D5 1.48450 0.00003 0.00000 0.01536 0.01537 1.49987 D6 -3.07993 0.00003 0.00000 0.01327 0.01328 -3.06665 D7 1.04059 0.00011 0.00000 0.01485 0.01485 1.05545 D8 -2.82570 0.00000 0.00000 0.01626 0.01627 -2.80943 D9 -1.10694 0.00000 0.00000 0.01418 0.01418 -1.09276 D10 0.95316 -0.00008 0.00000 -0.00145 -0.00143 0.95172 D11 3.07606 -0.00017 0.00000 -0.00166 -0.00165 3.07441 D12 -1.06999 -0.00006 0.00000 -0.00064 -0.00062 -1.07061 D13 -1.09039 0.00000 0.00000 -0.00332 -0.00332 -1.09371 D14 1.03251 -0.00009 0.00000 -0.00354 -0.00354 1.02897 D15 -3.11354 0.00002 0.00000 -0.00252 -0.00250 -3.11604 D16 -3.13060 -0.00001 0.00000 -0.00307 -0.00307 -3.13367 D17 -1.00769 -0.00009 0.00000 -0.00329 -0.00329 -1.01098 D18 1.12944 0.00001 0.00000 -0.00226 -0.00225 1.12719 D19 3.14012 -0.00011 0.00000 0.00438 0.00439 -3.13868 D20 -0.89061 -0.00009 0.00000 0.00418 0.00419 -0.88642 D21 1.07038 -0.00006 0.00000 0.00473 0.00473 1.07511 D22 0.73201 -0.00005 0.00000 0.00272 0.00272 0.73473 D23 2.98447 -0.00002 0.00000 0.00252 0.00252 2.98699 D24 -1.33772 0.00000 0.00000 0.00306 0.00307 -1.33466 D25 -1.05625 -0.00001 0.00000 0.00383 0.00382 -1.05243 D26 1.19621 0.00001 0.00000 0.00363 0.00362 1.19983 D27 -3.12599 0.00004 0.00000 0.00418 0.00417 -3.12182 D28 -0.52004 -0.00009 0.00000 -0.00904 -0.00903 -0.52906 D29 -2.73980 -0.00028 0.00000 -0.00990 -0.00989 -2.74969 D30 1.48884 -0.00013 0.00000 -0.00931 -0.00930 1.47954 D31 1.68797 -0.00049 0.00000 -0.05611 -0.05611 1.63186 D32 -0.48118 -0.00029 0.00000 -0.05976 -0.05975 -0.54092 D33 -2.54171 -0.00031 0.00000 -0.05528 -0.05530 -2.59701 D34 -1.00882 0.00005 0.00000 0.01047 0.01047 -0.99835 D35 1.01128 0.00007 0.00000 0.01053 0.01053 1.02181 D36 3.14002 0.00013 0.00000 0.01126 0.01125 -3.13192 D37 1.11293 0.00001 0.00000 0.01022 0.01023 1.12316 D38 3.13303 0.00003 0.00000 0.01029 0.01029 -3.13987 D39 -1.02142 0.00009 0.00000 0.01101 0.01101 -1.01041 D40 -3.13817 -0.00004 0.00000 0.00964 0.00965 -3.12852 D41 -1.11807 -0.00003 0.00000 0.00971 0.00971 -1.10836 D42 1.01066 0.00003 0.00000 0.01043 0.01043 1.02109 D43 0.41746 0.00002 0.00000 -0.00862 -0.00861 0.40886 D44 -1.63503 0.00008 0.00000 -0.00762 -0.00761 -1.64263 D45 2.58603 0.00023 0.00000 -0.00687 -0.00686 2.57917 D46 0.99793 -0.00002 0.00000 0.00981 0.00981 1.00774 D47 3.13140 -0.00004 0.00000 0.00945 0.00945 3.14085 D48 -1.01879 0.00001 0.00000 0.01020 0.01020 -1.00859 D49 -1.13964 0.00006 0.00000 0.01067 0.01067 -1.12896 D50 0.99383 0.00004 0.00000 0.01031 0.01031 1.00415 D51 3.12683 0.00009 0.00000 0.01106 0.01106 3.13790 D52 3.12827 0.00003 0.00000 0.01043 0.01043 3.13870 D53 -1.02145 0.00001 0.00000 0.01008 0.01007 -1.01138 D54 1.11155 0.00006 0.00000 0.01082 0.01082 1.12237 D55 -1.03999 -0.00000 0.00000 -0.00045 -0.00044 -1.04043 D56 1.04887 0.00001 0.00000 -0.00031 -0.00031 1.04856 D57 -3.13729 0.00002 0.00000 -0.00024 -0.00024 -3.13753 D58 1.09111 -0.00001 0.00000 -0.00091 -0.00091 1.09021 D59 -3.10322 -0.00000 0.00000 -0.00077 -0.00077 -3.10398 D60 -1.00620 0.00001 0.00000 -0.00070 -0.00070 -1.00690 D61 3.11334 -0.00005 0.00000 -0.00134 -0.00134 3.11200 D62 -1.08099 -0.00004 0.00000 -0.00120 -0.00120 -1.08219 D63 1.01603 -0.00003 0.00000 -0.00113 -0.00113 1.01490 D64 0.07195 0.00005 0.00000 0.01191 0.01191 0.08386 D65 1.19877 -0.00024 0.00000 -0.03687 -0.03687 1.16191 D66 -3.00782 -0.00006 0.00000 -0.03517 -0.03517 -3.04299 D67 -0.92062 -0.00031 0.00000 -0.03776 -0.03776 -0.95839 D68 3.08328 0.00002 0.00000 0.00151 0.00151 3.08478 D69 -1.08975 0.00000 0.00000 0.00074 0.00074 -1.08901 D70 0.97460 -0.00003 0.00000 0.00137 0.00137 0.97597 D71 1.00696 -0.00017 0.00000 -0.00091 -0.00092 1.00605 D72 3.11713 -0.00019 0.00000 -0.00168 -0.00168 3.11544 D73 -1.10171 -0.00022 0.00000 -0.00105 -0.00105 -1.10276 D74 -1.04928 0.00020 0.00000 0.00349 0.00349 -1.04579 D75 1.06089 0.00018 0.00000 0.00272 0.00272 1.06361 D76 3.12523 0.00015 0.00000 0.00336 0.00336 3.12859 D77 1.02626 0.00017 0.00000 0.00269 0.00269 1.02895 D78 3.13920 0.00004 0.00000 -0.00036 -0.00036 3.13884 D79 -1.03365 0.00003 0.00000 -0.00031 -0.00031 -1.03396 D80 3.13060 0.00013 0.00000 0.00422 0.00422 3.13482 D81 -1.03965 0.00001 0.00000 0.00118 0.00118 -1.03847 D82 1.07069 -0.00001 0.00000 0.00122 0.00122 1.07191 D83 -1.09532 0.00004 0.00000 0.00200 0.00200 -1.09332 D84 1.01762 -0.00009 0.00000 -0.00105 -0.00105 1.01657 D85 3.12796 -0.00010 0.00000 -0.00100 -0.00100 3.12696 D86 -1.00034 -0.00010 0.00000 0.00761 0.00761 -0.99273 D87 1.06878 0.00003 0.00000 0.00919 0.00919 1.07796 D88 -3.10807 -0.00001 0.00000 0.00940 0.00940 -3.09867 D89 3.14016 -0.00004 0.00000 0.00643 0.00643 -3.13660 D90 -1.07391 0.00009 0.00000 0.00800 0.00800 -1.06591 D91 1.03243 0.00005 0.00000 0.00821 0.00821 1.04064 D92 1.08530 -0.00001 0.00000 0.00819 0.00819 1.09349 D93 -3.12876 0.00012 0.00000 0.00976 0.00976 -3.11900 D94 -1.02243 0.00008 0.00000 0.00997 0.00997 -1.01246 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.320815 0.001800 NO RMS Displacement 0.071024 0.001200 NO Predicted change in Energy=-6.206838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051834 -0.311049 0.197662 2 6 0 0.173959 -0.100309 1.690237 3 6 0 1.491639 0.140097 2.221317 4 1 0 1.524170 0.282870 3.305021 5 1 0 2.241794 -0.592854 1.902709 6 1 0 -0.613091 0.523082 2.111821 7 6 0 -1.370482 -0.400029 -0.362603 8 1 0 -1.933984 0.494355 -0.056709 9 6 0 -1.405491 -0.519492 -1.891326 10 1 0 -0.880371 0.337509 -2.339289 11 1 0 -0.843901 -1.414459 -2.199179 12 6 0 -2.826763 -0.595715 -2.463842 13 1 0 -3.389332 0.296738 -2.154157 14 6 0 -2.858592 -0.713953 -3.991187 15 1 0 -2.369255 0.146382 -4.464768 16 1 0 -2.336555 -1.617961 -4.329059 17 1 0 -3.886775 -0.762119 -4.368689 18 1 0 -3.349603 -1.454315 -2.018786 19 1 0 -1.880866 -1.258472 0.090376 20 1 0 0.564932 0.565023 -0.232242 21 1 0 0.640983 -1.188488 -0.099224 22 1 0 1.856290 1.217360 1.653330 23 8 0 2.333764 2.278843 0.838871 24 6 0 2.129206 3.537799 1.384446 25 6 0 2.981122 3.733012 2.667114 26 1 0 2.888954 4.740881 3.097168 27 1 0 2.680191 3.009662 3.435645 28 1 0 4.039074 3.553918 2.437276 29 6 0 2.559968 4.600835 0.342991 30 1 0 1.974689 4.477854 -0.577152 31 1 0 2.424698 5.631295 0.702016 32 1 0 3.617831 4.462737 0.085679 33 6 0 0.636789 3.777663 1.738905 34 1 0 0.015853 3.639150 0.844630 35 1 0 0.301489 3.055387 2.493699 36 1 0 0.448487 4.786730 2.132880 37 35 0 -0.766050 -2.043032 2.622237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512318 0.000000 3 C 2.524232 1.440875 0.000000 4 H 3.489440 2.139492 1.093553 0.000000 5 H 2.789717 2.136278 1.096111 1.802320 0.000000 6 H 2.191325 1.088943 2.142091 2.459535 3.072362 7 C 1.531273 2.586365 3.893599 4.721952 4.268180 8 H 2.157974 2.801584 4.129140 4.827503 4.739036 9 C 2.555604 3.936746 5.073682 6.019030 5.263342 10 H 2.779524 4.188123 5.144369 6.135393 5.348648 11 H 2.786521 4.229726 5.235664 6.227753 5.198272 12 C 3.930771 5.148411 6.414104 7.278896 6.690071 13 H 4.212136 5.256811 6.556920 7.344749 6.997080 14 C 5.116578 6.469274 7.632111 8.569534 7.795294 15 H 5.273440 6.664299 7.720769 8.691779 7.896392 16 H 5.282388 6.696108 7.788020 8.763420 7.800452 17 H 6.047121 7.323807 8.553918 9.447548 8.770316 18 H 4.217757 5.292039 6.630102 7.423908 6.883601 19 H 2.155098 2.850123 4.227374 4.929903 4.552353 20 H 1.102537 2.071582 2.656935 3.675865 2.951366 21 H 1.097788 2.145790 2.806005 3.812322 2.631561 22 H 2.776880 2.137253 1.271249 1.926567 1.867532 23 O 3.510825 3.324146 2.682269 3.274332 3.063797 24 C 4.531838 4.141537 3.556856 3.827433 4.164561 25 C 5.570758 4.850650 3.914886 3.799095 4.454665 26 H 6.479073 5.726061 4.887414 4.666873 5.504024 27 H 5.331033 4.358849 3.334914 2.964598 3.939569 28 H 5.987647 5.371271 4.265001 4.216335 4.551010 29 C 5.517106 5.441403 4.956573 5.337727 5.432160 30 H 5.218361 5.416941 5.184679 5.733422 5.650940 31 H 6.418435 6.236480 5.773398 6.015998 6.341541 32 H 5.959689 5.937697 5.269426 5.676167 5.545635 33 C 4.408533 3.905796 3.767675 3.931125 4.658786 34 H 4.002991 3.837135 4.039379 4.426417 4.897367 35 H 4.082524 3.258870 3.160628 3.136885 4.174173 36 H 5.467152 4.914718 4.763107 4.776585 5.675284 37 Br 3.089865 2.350833 3.166062 3.334835 3.415825 6 7 8 9 10 6 H 0.000000 7 C 2.747462 0.000000 8 H 2.539312 1.100467 0.000000 9 C 4.211893 1.533783 2.161714 0.000000 10 H 4.462987 2.165977 2.518902 1.100396 0.000000 11 H 4.732025 2.163184 3.069532 1.100510 1.757940 12 C 5.204685 2.564031 2.789193 1.534145 2.162143 13 H 5.094833 2.787635 2.560543 2.161236 2.516113 14 C 6.619610 3.934418 4.218415 2.561003 2.783468 15 H 6.817444 4.257214 4.443144 2.827514 2.602108 16 H 7.002808 4.260214 4.782981 2.831264 3.146985 17 H 7.373315 4.744636 4.897478 3.514680 3.790266 18 H 5.334840 2.787720 3.106612 2.160952 3.067648 19 H 2.977822 1.096634 1.759789 2.167767 3.074316 20 H 2.623762 2.166597 2.506069 2.794869 2.565211 21 H 3.064457 2.176471 3.076397 2.801292 3.108227 22 H 2.605777 4.134246 4.220562 5.120591 4.919802 23 O 3.658832 4.726662 4.711702 5.409869 4.919365 24 C 4.139781 5.550359 5.277214 6.299712 5.758960 25 C 4.850811 6.722921 6.485860 7.622699 7.176674 26 H 5.570014 7.519426 7.158258 8.426082 7.946859 27 H 4.333739 6.516182 6.309827 7.584480 7.291630 28 H 5.561881 7.261977 7.159491 8.060567 7.573757 29 C 5.461239 6.399605 6.100700 6.850897 6.099714 30 H 5.437591 5.918609 5.605073 6.174636 5.329067 31 H 6.108154 7.205114 6.779522 7.695969 6.942420 32 H 6.125914 6.980738 6.825758 7.346081 6.567480 33 C 3.506217 5.089064 4.540177 5.984565 5.546900 34 H 3.422167 4.437827 3.808414 5.176870 4.673478 35 H 2.719348 4.784751 4.249801 5.909482 5.669341 36 H 4.393869 6.036435 5.375402 6.912847 6.446839 37 Br 2.620852 3.460357 3.870291 4.806486 5.504251 11 12 13 14 15 11 H 0.000000 12 C 2.161511 0.000000 13 H 3.067482 1.099483 0.000000 14 C 2.785854 1.532245 2.162836 0.000000 15 H 3.145763 2.182596 2.530235 1.097226 0.000000 16 H 2.608796 2.182733 3.082955 1.097229 1.769857 17 H 3.793601 2.186266 2.504552 1.096353 1.771291 18 H 2.512504 1.099378 1.756728 2.163237 3.083204 19 H 2.518271 2.803212 3.119628 4.232211 4.791814 20 H 3.126019 4.222670 4.404763 5.242705 5.167106 21 H 2.581812 4.238875 4.761522 5.255433 5.468216 22 H 5.390670 6.493792 6.546835 7.603989 7.512213 23 O 5.741758 6.767721 6.755797 7.697198 7.402322 24 C 6.797543 7.513780 7.313033 8.476612 8.121033 25 C 8.050346 8.876718 8.696857 9.910133 9.610109 26 H 8.937209 9.595495 9.313630 10.631758 10.292768 27 H 7.983941 8.839075 8.685906 9.985052 9.803663 28 H 8.368090 9.401071 9.320499 10.349766 10.015797 29 C 7.364287 7.993705 7.755977 8.740301 8.200850 30 H 6.730139 7.235651 6.981504 7.872172 7.262580 31 H 8.291159 8.739345 8.391553 9.497446 8.930953 32 H 7.724574 8.580255 8.454155 9.239210 8.670795 33 C 6.682744 6.984677 6.594120 8.076277 7.791538 34 H 5.961788 6.079519 5.635578 7.113162 6.788070 35 H 6.581379 6.906064 6.544836 8.139274 8.000966 36 H 7.674096 7.799220 7.298464 8.871216 8.544089 37 Br 4.862840 5.675338 5.930437 7.062759 7.588771 16 17 18 19 20 16 H 0.000000 17 H 1.771220 0.000000 18 H 2.527925 2.507935 0.000000 19 H 4.457386 4.914601 2.577617 0.000000 20 H 5.474299 6.220064 4.753214 3.067758 0.000000 21 H 5.190537 6.237846 4.436233 2.529934 1.760193 22 H 7.836323 8.553704 6.908227 4.747515 2.376664 23 O 7.981508 8.663790 7.375862 5.553013 2.685747 24 C 8.897697 9.369093 8.156013 6.384317 3.728007 25 C 10.288685 10.810955 9.431018 7.429227 4.927515 26 H 11.085561 11.486190 10.172170 8.233117 5.824418 27 H 10.337952 10.874696 9.275577 7.085974 4.889170 28 H 10.638621 11.303470 9.976544 7.982025 5.303724 29 C 9.191160 9.618821 8.784411 7.356378 4.538595 30 H 8.355991 8.728679 8.100434 6.943798 4.173323 31 H 10.026612 10.316128 9.536833 8.147445 5.477105 32 H 9.587466 10.171510 9.380054 7.935232 4.961193 33 C 8.647179 8.852963 7.575299 5.866761 3.769833 34 H 7.741970 7.860050 6.743059 5.305954 3.303241 35 H 8.680408 8.899848 7.350538 5.398890 3.701631 36 H 9.514892 9.584082 8.403122 6.792803 4.840473 37 Br 7.139165 7.762262 5.344196 2.875529 4.089195 21 22 23 24 25 21 H 0.000000 22 H 3.215046 0.000000 23 O 3.970884 1.420588 0.000000 24 C 5.172415 2.351855 1.387251 0.000000 25 C 6.111468 2.936241 2.424077 1.552129 0.000000 26 H 7.101248 3.945411 3.386705 2.226666 1.099655 27 H 5.854753 2.658535 2.719806 2.188592 1.097468 28 H 6.361703 3.292206 2.662479 2.180896 1.097343 29 C 6.115090 3.695951 2.385102 1.549268 2.516353 30 H 5.840772 3.952200 2.640019 2.180698 3.477492 31 H 7.094580 4.550924 3.356476 2.221655 2.788313 32 H 6.390004 4.011611 2.643013 2.181355 2.757118 33 C 5.295412 2.837192 2.436441 1.552573 2.521798 34 H 4.958603 3.147423 2.687597 2.183559 3.481820 35 H 4.984875 2.549896 2.733426 2.191737 2.769419 36 H 6.381424 3.866818 3.393851 2.223690 2.794632 37 Br 3.180619 4.294834 5.609621 6.407832 6.885202 26 27 28 29 30 26 H 0.000000 27 H 1.776308 0.000000 28 H 1.779640 1.771869 0.000000 29 C 2.777290 3.480057 2.769444 0.000000 30 H 3.795483 4.330804 3.768569 1.097424 0.000000 31 H 2.597138 3.796178 3.151640 1.099566 1.780226 32 H 3.110900 3.769996 2.556053 1.097430 1.771859 33 C 2.800878 2.764823 3.480421 2.514917 2.764844 34 H 3.813456 3.769391 4.327827 2.765683 2.561625 35 H 3.146433 2.558823 3.771109 3.480616 3.775332 36 H 2.624468 3.136187 3.808517 2.774278 3.125536 37 Br 7.720498 6.169921 7.378975 7.771636 7.763355 31 32 33 34 35 31 H 0.000000 32 H 1.780159 0.000000 33 C 2.776276 3.476937 0.000000 34 H 3.129139 3.772074 1.097485 0.000000 35 H 3.788594 4.333280 1.097189 1.772511 0.000000 36 H 2.581874 3.786918 1.099496 1.778679 1.774640 37 Br 8.530147 8.244851 6.052167 6.004869 5.210570 36 37 36 H 0.000000 37 Br 6.954151 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.744179 0.145717 -0.614559 2 6 0 0.002411 -1.032529 -0.030226 3 6 0 1.161412 -1.504625 -0.744342 4 1 0 1.662024 -2.359285 -0.280875 5 1 0 0.984553 -1.688421 -1.810362 6 1 0 0.114818 -0.988559 1.052008 7 6 0 -1.869239 0.731375 0.243370 8 1 0 -1.468258 0.988391 1.235431 9 6 0 -2.510449 1.977701 -0.379534 10 1 0 -1.737247 2.741070 -0.553601 11 1 0 -2.913695 1.722264 -1.371132 12 6 0 -3.630076 2.580213 0.478963 13 1 0 -3.228576 2.832910 1.470832 14 6 0 -4.267996 3.825649 -0.145317 15 1 0 -3.523161 4.616425 -0.299587 16 1 0 -4.712255 3.595453 -1.121818 17 1 0 -5.060164 4.233815 0.493321 18 1 0 -4.404046 1.818261 0.649341 19 1 0 -2.632744 -0.038597 0.407105 20 1 0 0.041606 0.904729 -0.762992 21 1 0 -1.114331 -0.113085 -1.615132 22 1 0 1.951815 -0.509032 -0.732809 23 8 0 2.713422 0.676507 -0.913155 24 6 0 3.676353 0.876757 0.065174 25 6 0 4.782632 -0.209123 -0.013055 26 1 0 5.594743 -0.050809 0.711275 27 1 0 4.353210 -1.201722 0.173441 28 1 0 5.218596 -0.218743 -1.020033 29 6 0 4.331219 2.261696 -0.165748 30 1 0 3.565498 3.046599 -0.121745 31 1 0 5.108335 2.496773 0.575788 32 1 0 4.786712 2.296466 -1.163581 33 6 0 3.062830 0.858015 1.491261 34 1 0 2.273397 1.616767 1.565851 35 1 0 2.608451 -0.118615 1.699962 36 1 0 3.804661 1.058074 2.277743 37 35 0 -1.627167 -2.718808 0.135168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4208891 0.2525171 0.1670773 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.7007610934 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999986 0.004547 0.001147 0.002601 Ang= 0.61 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21805248. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 659. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 1751 921. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 659. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1997 1969. Error on total polarization charges = 0.01067 SCF Done: E(RB3LYP) = -3080.64496132 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0068 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 -0.000001020 -0.000012768 0.000012509 2 6 -0.000007684 0.000012085 -0.000025924 3 6 0.000022037 0.000049172 0.000004821 4 1 0.000016043 -0.000002252 -0.000003297 5 1 0.000011522 0.000004869 0.000001543 6 1 -0.000020103 -0.000025055 -0.000012034 7 6 0.000003435 -0.000025844 0.000001754 8 1 0.000001891 -0.000004669 0.000011302 9 6 0.000010864 -0.000017802 -0.000002783 10 1 -0.000017367 0.000025978 0.000019735 11 1 0.000014104 0.000014121 -0.000023454 12 6 0.000008361 -0.000019475 0.000004410 13 1 0.000021537 0.000014219 -0.000023318 14 6 0.000002495 -0.000023096 -0.000005297 15 1 -0.000008821 0.000005565 -0.000001292 16 1 0.000011762 0.000007181 -0.000004972 17 1 0.000004135 -0.000014287 0.000001219 18 1 -0.000008348 0.000012743 0.000015979 19 1 0.000013543 -0.000004997 0.000010353 20 1 0.000013455 0.000054544 0.000055001 21 1 -0.000008703 -0.000014125 0.000007799 22 1 -0.000007000 -0.000010555 0.000062366 23 8 0.000027876 0.000045847 -0.000084439 24 6 -0.000022730 0.000026788 -0.000008240 25 6 -0.000109935 0.000015766 0.000090697 26 1 -0.000012064 0.000007214 0.000016478 27 1 -0.000003660 -0.000001917 -0.000030479 28 1 0.000087890 -0.000099305 0.000037153 29 6 -0.000053058 -0.000005635 0.000064537 30 1 -0.000071883 0.000025613 -0.000038582 31 1 0.000025806 -0.000004069 0.000020343 32 1 -0.000083740 0.000033070 -0.000054240 33 6 0.000088261 -0.000051309 0.000007964 34 1 0.000061321 -0.000030266 -0.000056935 35 1 -0.000017823 0.000014728 -0.000015881 36 1 -0.000011492 -0.000013780 -0.000009452 37 35 0.000019094 0.000011705 -0.000045342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109935 RMS 0.000033473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389188 RMS 0.000048228 Search for a saddle point. Step number 42 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 27 29 30 31 32 34 36 37 38 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03841 0.00030 0.00153 0.00241 0.00280 Eigenvalues --- 0.00353 0.00362 0.00399 0.00541 0.00563 Eigenvalues --- 0.00805 0.01245 0.01481 0.01698 0.02451 Eigenvalues --- 0.02949 0.03421 0.03520 0.03769 0.03995 Eigenvalues --- 0.04199 0.04257 0.04344 0.04371 0.04421 Eigenvalues --- 0.04516 0.04550 0.04582 0.04685 0.04704 Eigenvalues --- 0.04729 0.04781 0.04899 0.04908 0.04940 Eigenvalues --- 0.05396 0.05613 0.05863 0.06209 0.06682 Eigenvalues --- 0.06809 0.07100 0.07241 0.07716 0.08108 Eigenvalues --- 0.08524 0.09232 0.09751 0.10344 0.11028 Eigenvalues --- 0.11521 0.11586 0.11951 0.11960 0.12253 Eigenvalues --- 0.12430 0.12898 0.13201 0.13365 0.13803 Eigenvalues --- 0.13956 0.14291 0.14373 0.14789 0.15155 Eigenvalues --- 0.17044 0.17588 0.17978 0.19350 0.20071 Eigenvalues --- 0.22420 0.24211 0.24391 0.24984 0.25921 Eigenvalues --- 0.27498 0.31647 0.32607 0.32745 0.32830 Eigenvalues --- 0.33007 0.33039 0.33106 0.33260 0.33329 Eigenvalues --- 0.33397 0.33748 0.33918 0.34003 0.34035 Eigenvalues --- 0.34170 0.34225 0.34249 0.34356 0.34681 Eigenvalues --- 0.34805 0.34817 0.35193 0.35239 0.35413 Eigenvalues --- 0.35498 0.36412 0.39018 0.39557 0.40464 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71031 -0.45214 -0.39482 -0.12013 0.11722 A70 A44 D22 D26 A18 1 -0.09709 0.09059 0.08169 -0.08140 0.07362 RFO step: Lambda0=1.136575510D-08 Lambda=-3.05112760D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05826177 RMS(Int)= 0.00095348 Iteration 2 RMS(Cart)= 0.00192803 RMS(Int)= 0.00008511 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00008511 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85787 -0.00010 0.00000 0.00019 0.00015 2.85802 R2 2.89369 -0.00001 0.00000 -0.00022 -0.00027 2.89341 R3 2.08349 0.00003 0.00000 0.00007 0.00007 2.08356 R4 2.07452 0.00000 0.00000 -0.00019 -0.00019 2.07432 R5 2.72286 0.00001 0.00000 0.00006 0.00006 2.72292 R6 2.05780 0.00000 0.00000 -0.00013 -0.00013 2.05768 R7 4.44243 -0.00002 0.00000 -0.00076 -0.00071 4.44172 R8 2.06652 -0.00000 0.00000 -0.00009 -0.00009 2.06642 R9 2.07135 -0.00000 0.00000 0.00020 0.00020 2.07155 R10 2.40231 -0.00005 0.00000 -0.00246 -0.00246 2.39985 R11 2.07958 0.00000 0.00000 -0.00005 -0.00005 2.07953 R12 2.89843 -0.00000 0.00000 -0.00002 -0.00002 2.89841 R13 2.07234 -0.00001 0.00000 0.00024 0.00019 2.07253 R14 2.07945 0.00000 0.00000 0.00007 0.00007 2.07951 R15 2.07966 -0.00000 0.00000 -0.00011 -0.00011 2.07955 R16 2.89911 -0.00001 0.00000 -0.00021 -0.00021 2.89890 R17 2.07772 -0.00000 0.00000 -0.00001 -0.00001 2.07771 R18 2.89552 0.00000 0.00000 0.00023 0.00023 2.89576 R19 2.07752 -0.00000 0.00000 -0.00008 -0.00008 2.07745 R20 2.07346 -0.00000 0.00000 -0.00008 -0.00008 2.07338 R21 2.07346 -0.00000 0.00000 0.00006 0.00006 2.07352 R22 2.07181 -0.00000 0.00000 -0.00005 -0.00005 2.07176 R23 5.43396 -0.00002 0.00000 0.00868 0.00870 5.44266 R24 2.68452 0.00001 0.00000 0.00612 0.00612 2.69065 R25 2.62152 -0.00012 0.00000 -0.00014 -0.00014 2.62139 R26 2.93310 0.00006 0.00000 0.00102 0.00102 2.93412 R27 2.92769 -0.00001 0.00000 -0.00069 -0.00069 2.92701 R28 2.93394 -0.00017 0.00000 -0.00070 -0.00070 2.93323 R29 2.07805 0.00001 0.00000 0.00015 0.00015 2.07820 R30 2.07391 -0.00002 0.00000 -0.00058 -0.00058 2.07334 R31 2.07368 0.00010 0.00000 0.00093 0.00093 2.07461 R32 2.07383 0.00007 0.00000 0.00080 0.00080 2.07463 R33 2.07788 -0.00001 0.00000 -0.00012 -0.00012 2.07776 R34 2.07384 -0.00006 0.00000 -0.00045 -0.00045 2.07339 R35 2.07395 0.00002 0.00000 -0.00054 -0.00054 2.07340 R36 2.07339 -0.00002 0.00000 -0.00014 -0.00014 2.07324 R37 2.07775 -0.00002 0.00000 0.00004 0.00004 2.07779 A1 2.03109 0.00001 0.00000 -0.00097 -0.00132 2.02977 A2 1.80958 -0.00005 0.00000 0.00325 0.00337 1.81295 A3 1.91235 0.00000 0.00000 -0.00275 -0.00265 1.90970 A4 1.91322 0.00003 0.00000 0.00170 0.00185 1.91507 A5 1.93167 -0.00001 0.00000 -0.00239 -0.00235 1.92931 A6 1.85449 0.00002 0.00000 0.00187 0.00183 1.85632 A7 2.04977 -0.00002 0.00000 -0.00313 -0.00304 2.04673 A8 1.98614 -0.00002 0.00000 0.00329 0.00325 1.98939 A9 1.81711 0.00001 0.00000 -0.00498 -0.00518 1.81194 A10 2.00728 0.00003 0.00000 0.00402 0.00399 2.01127 A11 1.93631 0.00001 0.00000 0.00107 0.00120 1.93751 A12 1.60140 -0.00000 0.00000 -0.00105 -0.00108 1.60032 A13 1.99791 -0.00001 0.00000 0.00281 0.00280 2.00072 A14 1.99014 0.00004 0.00000 -0.00273 -0.00272 1.98742 A15 1.81216 -0.00005 0.00000 0.00422 0.00422 1.81638 A16 1.93371 -0.00001 0.00000 -0.00151 -0.00151 1.93220 A17 1.90033 0.00004 0.00000 0.00192 0.00190 1.90223 A18 1.81364 -0.00002 0.00000 -0.00481 -0.00481 1.80883 A19 1.90360 0.00000 0.00000 0.00090 0.00096 1.90455 A20 1.97186 -0.00001 0.00000 -0.00153 -0.00137 1.97049 A21 1.90355 -0.00000 0.00000 -0.00083 -0.00122 1.90233 A22 1.90569 0.00001 0.00000 0.00106 0.00098 1.90666 A23 1.85779 -0.00001 0.00000 0.00020 0.00027 1.85806 A24 1.91783 0.00001 0.00000 0.00030 0.00049 1.91832 A25 1.91155 0.00000 0.00000 -0.00029 -0.00029 1.91126 A26 1.90764 -0.00000 0.00000 -0.00105 -0.00105 1.90658 A27 1.97901 0.00000 0.00000 0.00124 0.00124 1.98024 A28 1.85038 0.00000 0.00000 0.00029 0.00029 1.85066 A29 1.90591 -0.00000 0.00000 0.00017 0.00017 1.90608 A30 1.90494 -0.00000 0.00000 -0.00041 -0.00041 1.90452 A31 1.90560 -0.00000 0.00000 -0.00001 -0.00001 1.90558 A32 1.97694 0.00001 0.00000 -0.00008 -0.00008 1.97686 A33 1.90532 -0.00000 0.00000 0.00007 0.00007 1.90539 A34 1.91004 -0.00000 0.00000 -0.00028 -0.00028 1.90976 A35 1.85102 0.00000 0.00000 0.00027 0.00027 1.85128 A36 1.91069 -0.00000 0.00000 0.00006 0.00006 1.91075 A37 1.93956 0.00000 0.00000 0.00043 0.00043 1.94000 A38 1.93975 0.00000 0.00000 -0.00012 -0.00012 1.93963 A39 1.94561 -0.00000 0.00000 -0.00011 -0.00011 1.94549 A40 1.87646 -0.00000 0.00000 -0.00005 -0.00005 1.87641 A41 1.87977 0.00000 0.00000 0.00008 0.00008 1.87984 A42 1.87965 -0.00000 0.00000 -0.00024 -0.00024 1.87942 A43 1.97887 -0.00001 0.00000 0.01008 0.00932 1.98819 A44 1.98567 -0.00039 0.00000 -0.01941 -0.01941 1.96626 A45 1.93714 -0.00009 0.00000 -0.00163 -0.00164 1.93551 A46 1.89371 0.00007 0.00000 0.00155 0.00154 1.89525 A47 1.95167 -0.00002 0.00000 -0.00211 -0.00211 1.94956 A48 1.89295 0.00013 0.00000 0.00442 0.00443 1.89738 A49 1.89600 0.00005 0.00000 0.00126 0.00127 1.89727 A50 1.89097 -0.00014 0.00000 -0.00334 -0.00335 1.88763 A51 1.97410 0.00002 0.00000 0.00097 0.00097 1.97507 A52 1.92336 -0.00006 0.00000 -0.00273 -0.00273 1.92063 A53 1.91299 0.00006 0.00000 0.00175 0.00175 1.91474 A54 1.88309 0.00001 0.00000 0.00010 0.00010 1.88320 A55 1.88841 0.00001 0.00000 0.00073 0.00073 1.88914 A56 1.87912 -0.00004 0.00000 -0.00089 -0.00089 1.87823 A57 1.91607 -0.00001 0.00000 -0.00006 -0.00006 1.91601 A58 1.97070 -0.00002 0.00000 -0.00036 -0.00036 1.97034 A59 1.91696 0.00009 0.00000 0.00224 0.00224 1.91919 A60 1.88934 0.00000 0.00000 -0.00047 -0.00047 1.88886 A61 1.87905 -0.00003 0.00000 -0.00138 -0.00138 1.87767 A62 1.88922 -0.00003 0.00000 -0.00006 -0.00006 1.88916 A63 1.91594 -0.00015 0.00000 -0.00474 -0.00474 1.91120 A64 1.92742 0.00005 0.00000 0.00289 0.00289 1.93031 A65 1.96950 0.00003 0.00000 0.00134 0.00134 1.97083 A66 1.88029 0.00004 0.00000 -0.00009 -0.00008 1.88020 A67 1.88695 0.00005 0.00000 0.00051 0.00050 1.88745 A68 1.88106 -0.00001 0.00000 0.00008 0.00007 1.88114 A69 1.13787 -0.00000 0.00000 -0.00844 -0.00878 1.12909 A70 3.07598 0.00005 0.00000 0.01010 0.01010 3.08608 A71 3.30521 -0.00001 0.00000 -0.00083 -0.00083 3.30438 D1 -3.02027 0.00000 0.00000 0.02241 0.02232 -2.99796 D2 -0.60196 -0.00000 0.00000 0.02948 0.02942 -0.57254 D3 1.11471 -0.00000 0.00000 0.02692 0.02672 1.14143 D4 -0.91845 0.00001 0.00000 0.02631 0.02630 -0.89215 D5 1.49987 0.00000 0.00000 0.03339 0.03340 1.53327 D6 -3.06665 0.00000 0.00000 0.03083 0.03070 -3.03595 D7 1.05545 0.00000 0.00000 0.02890 0.02893 1.08437 D8 -2.80943 0.00000 0.00000 0.03597 0.03603 -2.77340 D9 -1.09276 0.00000 0.00000 0.03342 0.03333 -1.05943 D10 0.95172 -0.00002 0.00000 0.03171 0.03172 0.98344 D11 3.07441 -0.00001 0.00000 0.03268 0.03273 3.10714 D12 -1.07061 -0.00001 0.00000 0.03143 0.03154 -1.03906 D13 -1.09371 0.00002 0.00000 0.02689 0.02686 -1.06685 D14 1.02897 0.00003 0.00000 0.02786 0.02787 1.05684 D15 -3.11604 0.00003 0.00000 0.02660 0.02668 -3.08936 D16 -3.13367 -0.00001 0.00000 0.02498 0.02490 -3.10877 D17 -1.01098 -0.00001 0.00000 0.02595 0.02591 -0.98507 D18 1.12719 -0.00001 0.00000 0.02470 0.02472 1.15191 D19 -3.13868 -0.00003 0.00000 0.00269 0.00272 -3.13596 D20 -0.88642 -0.00002 0.00000 0.00057 0.00060 -0.88582 D21 1.07511 -0.00005 0.00000 -0.00389 -0.00387 1.07125 D22 0.73473 -0.00001 0.00000 -0.00413 -0.00412 0.73062 D23 2.98699 0.00001 0.00000 -0.00625 -0.00624 2.98075 D24 -1.33466 -0.00003 0.00000 -0.01071 -0.01071 -1.34537 D25 -1.05243 -0.00003 0.00000 -0.00544 -0.00547 -1.05790 D26 1.19983 -0.00001 0.00000 -0.00756 -0.00759 1.19224 D27 -3.12182 -0.00005 0.00000 -0.01202 -0.01206 -3.13388 D28 -0.52906 0.00000 0.00000 -0.02907 -0.02898 -0.55805 D29 -2.74969 0.00002 0.00000 -0.02252 -0.02251 -2.77220 D30 1.47954 -0.00001 0.00000 -0.02671 -0.02669 1.45285 D31 1.63186 -0.00006 0.00000 -0.01571 -0.01570 1.61616 D32 -0.54092 -0.00005 0.00000 -0.02384 -0.02383 -0.56475 D33 -2.59701 -0.00004 0.00000 -0.01780 -0.01781 -2.61482 D34 -0.99835 -0.00001 0.00000 -0.01423 -0.01435 -1.01270 D35 1.02181 -0.00000 0.00000 -0.01464 -0.01476 1.00705 D36 -3.13192 -0.00001 0.00000 -0.01509 -0.01522 3.13605 D37 1.12316 -0.00000 0.00000 -0.01335 -0.01335 1.10981 D38 -3.13987 -0.00000 0.00000 -0.01376 -0.01376 3.12956 D39 -1.01041 -0.00000 0.00000 -0.01421 -0.01422 -1.02463 D40 -3.12852 -0.00001 0.00000 -0.01232 -0.01219 -3.14071 D41 -1.10836 -0.00000 0.00000 -0.01273 -0.01260 -1.12096 D42 1.02109 -0.00001 0.00000 -0.01318 -0.01305 1.00804 D43 0.40886 0.00000 0.00000 -0.05468 -0.05472 0.35414 D44 -1.64263 0.00001 0.00000 -0.05543 -0.05537 -1.69800 D45 2.57917 -0.00000 0.00000 -0.05696 -0.05694 2.52223 D46 1.00774 0.00002 0.00000 -0.00778 -0.00778 0.99996 D47 3.14085 0.00002 0.00000 -0.00820 -0.00820 3.13265 D48 -1.00859 0.00002 0.00000 -0.00813 -0.00813 -1.01671 D49 -1.12896 0.00002 0.00000 -0.00838 -0.00839 -1.13735 D50 1.00415 0.00002 0.00000 -0.00881 -0.00881 0.99534 D51 3.13790 0.00002 0.00000 -0.00873 -0.00873 3.12916 D52 3.13870 0.00002 0.00000 -0.00859 -0.00859 3.13010 D53 -1.01138 0.00002 0.00000 -0.00902 -0.00902 -1.02039 D54 1.12237 0.00002 0.00000 -0.00894 -0.00894 1.11343 D55 -1.04043 -0.00001 0.00000 -0.03306 -0.03306 -1.07349 D56 1.04856 -0.00001 0.00000 -0.03291 -0.03291 1.01565 D57 -3.13753 -0.00001 0.00000 -0.03337 -0.03337 3.11228 D58 1.09021 -0.00001 0.00000 -0.03334 -0.03334 1.05687 D59 -3.10398 -0.00001 0.00000 -0.03319 -0.03319 -3.13717 D60 -1.00690 -0.00001 0.00000 -0.03365 -0.03365 -1.04054 D61 3.11200 -0.00001 0.00000 -0.03314 -0.03314 3.07886 D62 -1.08219 -0.00000 0.00000 -0.03299 -0.03299 -1.11518 D63 1.01490 -0.00001 0.00000 -0.03345 -0.03345 0.98145 D64 0.08386 -0.00002 0.00000 0.05603 0.05628 0.14014 D65 1.16191 -0.00012 0.00000 -0.05318 -0.05318 1.10873 D66 -3.04299 0.00004 0.00000 -0.04776 -0.04776 -3.09076 D67 -0.95839 -0.00011 0.00000 -0.05219 -0.05219 -1.01058 D68 3.08478 0.00006 0.00000 0.00083 0.00082 3.08561 D69 -1.08901 0.00005 0.00000 -0.00033 -0.00033 -1.08934 D70 0.97597 0.00000 0.00000 -0.00200 -0.00200 0.97397 D71 1.00605 -0.00006 0.00000 -0.00287 -0.00286 1.00319 D72 3.11544 -0.00007 0.00000 -0.00402 -0.00402 3.11142 D73 -1.10276 -0.00012 0.00000 -0.00569 -0.00569 -1.10845 D74 -1.04579 0.00001 0.00000 -0.00204 -0.00204 -1.04783 D75 1.06361 0.00000 0.00000 -0.00319 -0.00319 1.06041 D76 3.12859 -0.00005 0.00000 -0.00486 -0.00486 3.12372 D77 1.02895 0.00001 0.00000 0.00519 0.00519 1.03413 D78 3.13884 -0.00001 0.00000 0.00430 0.00430 -3.14005 D79 -1.03396 0.00000 0.00000 0.00557 0.00556 -1.02840 D80 3.13482 0.00002 0.00000 0.00673 0.00673 3.14155 D81 -1.03847 0.00001 0.00000 0.00584 0.00584 -1.03263 D82 1.07191 0.00002 0.00000 0.00710 0.00711 1.07902 D83 -1.09332 0.00007 0.00000 0.00882 0.00882 -1.08450 D84 1.01657 0.00006 0.00000 0.00793 0.00793 1.02451 D85 3.12696 0.00007 0.00000 0.00920 0.00920 3.13615 D86 -0.99273 -0.00002 0.00000 0.01453 0.01452 -0.97820 D87 1.07796 -0.00004 0.00000 0.01325 0.01324 1.09121 D88 -3.09867 -0.00000 0.00000 0.01632 0.01632 -3.08235 D89 -3.13660 0.00007 0.00000 0.01710 0.01710 -3.11950 D90 -1.06591 0.00005 0.00000 0.01583 0.01582 -1.05008 D91 1.04064 0.00009 0.00000 0.01890 0.01890 1.05954 D92 1.09349 -0.00004 0.00000 0.01299 0.01300 1.10648 D93 -3.11900 -0.00006 0.00000 0.01171 0.01172 -3.10729 D94 -1.01246 -0.00002 0.00000 0.01479 0.01479 -0.99766 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.220201 0.001800 NO RMS Displacement 0.058954 0.001200 NO Predicted change in Energy=-1.603480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062652 -0.299264 0.185607 2 6 0 0.202686 -0.094415 1.677510 3 6 0 1.527319 0.150979 2.188730 4 1 0 1.579604 0.287298 3.272442 5 1 0 2.274350 -0.577781 1.853252 6 1 0 -0.584797 0.516352 2.116242 7 6 0 -1.366887 -0.363384 -0.359061 8 1 0 -1.903162 0.553961 -0.072954 9 6 0 -1.418107 -0.524278 -1.883512 10 1 0 -0.885494 0.312825 -2.359466 11 1 0 -0.871235 -1.435054 -2.170593 12 6 0 -2.844877 -0.597710 -2.442258 13 1 0 -3.395844 0.306453 -2.145994 14 6 0 -2.891021 -0.745892 -3.966748 15 1 0 -2.427196 0.116001 -4.462550 16 1 0 -2.352053 -1.644108 -4.293391 17 1 0 -3.921971 -0.825191 -4.331153 18 1 0 -3.372251 -1.441988 -1.975767 19 1 0 -1.895322 -1.195186 0.122279 20 1 0 0.588616 0.566043 -0.250598 21 1 0 0.629774 -1.189619 -0.115313 22 1 0 1.883394 1.228666 1.619021 23 8 0 2.359755 2.298000 0.808530 24 6 0 2.132769 3.542336 1.378064 25 6 0 2.915843 3.692778 2.710336 26 1 0 2.807017 4.687694 3.166099 27 1 0 2.567248 2.948809 3.437494 28 1 0 3.984043 3.510348 2.534508 29 6 0 2.617486 4.633045 0.390892 30 1 0 2.074177 4.542542 -0.558789 31 1 0 2.471276 5.652901 0.774843 32 1 0 3.684820 4.496540 0.176435 33 6 0 0.624432 3.779031 1.657749 34 1 0 0.055374 3.653423 0.728105 35 1 0 0.246653 3.046836 2.382200 36 1 0 0.414856 4.782831 2.054493 37 35 0 -0.707322 -2.054890 2.601135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512398 0.000000 3 C 2.521997 1.440908 0.000000 4 H 3.489090 2.141358 1.093503 0.000000 5 H 2.783922 2.134554 1.096217 1.801425 0.000000 6 H 2.193576 1.088877 2.144712 2.464528 3.072623 7 C 1.531129 2.585252 3.890017 4.721547 4.266017 8 H 2.158535 2.814092 4.128657 4.836574 4.737375 9 C 2.554317 3.936068 5.070963 6.019036 5.253619 10 H 2.784067 4.200851 5.151111 6.147824 5.340860 11 H 2.777380 4.214085 5.222285 6.212868 5.178895 12 C 3.930454 5.149120 6.412697 7.281282 6.682686 13 H 4.214790 5.265861 6.561367 7.356283 6.994779 14 C 5.115243 6.469396 7.629942 8.570871 7.783426 15 H 5.289343 6.682881 7.738148 8.712858 7.904127 16 H 5.263157 6.676818 7.764647 8.742430 7.766716 17 H 6.046068 7.324674 8.553159 9.450905 8.757994 18 H 4.216149 5.286073 6.624679 7.419905 6.876943 19 H 2.154147 2.834092 4.218632 4.918983 4.556712 20 H 1.102574 2.074307 2.646462 3.670364 2.928518 21 H 1.097685 2.143849 2.812721 3.815802 2.637086 22 H 2.775671 2.139800 1.269948 1.926724 1.863052 23 O 3.522853 3.336423 2.684697 3.274510 3.060859 24 C 4.523851 4.128056 3.539075 3.806564 4.149845 25 C 5.518274 4.771874 3.839845 3.701188 4.402701 26 H 6.425311 5.645087 4.814007 4.569611 5.452755 27 H 5.234286 4.236733 3.235540 2.843647 3.877170 28 H 5.950444 5.294093 4.176172 4.088267 4.483298 29 C 5.558506 5.462190 4.950717 5.316582 5.423002 30 H 5.295606 5.477671 5.209005 5.747176 5.663543 31 H 6.448018 6.244434 5.758583 5.985213 6.326385 32 H 6.009986 5.954440 5.252433 5.633376 5.527195 33 C 4.372104 3.896389 3.776229 3.963810 4.662860 34 H 3.989748 3.869026 4.070278 4.486394 4.908452 35 H 4.006902 3.219624 3.172305 3.191291 4.186787 36 H 5.426276 4.896392 4.765464 4.801026 5.677532 37 Br 3.083806 2.350459 3.166948 3.341635 3.410505 6 7 8 9 10 6 H 0.000000 7 C 2.740935 0.000000 8 H 2.555794 1.100441 0.000000 9 C 4.216083 1.533774 2.162406 0.000000 10 H 4.490412 2.165783 2.514345 1.100432 0.000000 11 H 4.718791 2.162359 3.069388 1.100453 1.758111 12 C 5.208553 2.564970 2.797637 1.534034 2.162200 13 H 5.110059 2.785404 2.566486 2.161123 2.519418 14 C 6.626816 3.935060 4.222216 2.560949 2.779636 15 H 6.843627 4.265289 4.442406 2.842473 2.615062 16 H 6.991007 4.253205 4.779654 2.816698 3.117763 17 H 7.382775 4.745443 4.910183 3.514374 3.795105 18 H 5.324428 2.792599 3.124537 2.160875 3.067662 19 H 2.936448 1.096734 1.760026 2.168190 3.074557 20 H 2.642215 2.167854 2.498132 2.807516 2.585428 21 H 3.060288 2.174565 3.075327 2.786221 3.096708 22 H 2.616599 4.124531 4.201906 5.122545 4.932936 23 O 3.681680 4.725896 4.689472 5.429972 4.950632 24 C 4.133600 5.524477 5.227292 6.307452 5.788677 25 C 4.764148 6.649468 6.389185 7.594085 7.181722 26 H 5.477837 7.440539 7.054432 8.397315 7.956506 27 H 4.194990 6.392329 6.167910 7.500567 7.243934 28 H 5.478436 7.211865 7.085074 8.061039 7.608385 29 C 5.493506 6.434435 6.106582 6.932309 6.204807 30 H 5.516896 5.995742 5.653675 6.294729 5.467412 31 H 6.125608 7.225851 6.771533 7.768636 7.043309 32 H 6.150966 7.030318 6.843368 7.449287 6.694927 33 C 3.509633 5.019211 4.448049 5.935568 5.516564 34 H 3.489693 4.397669 3.752896 5.142459 4.645204 35 H 2.676825 4.663435 4.106569 5.806942 5.589272 36 H 4.382460 5.956793 5.270918 6.858064 6.415208 37 Br 2.619431 3.472604 3.922613 4.791664 5.499580 11 12 13 14 15 11 H 0.000000 12 C 2.161067 0.000000 13 H 3.067100 1.099476 0.000000 14 C 2.789382 1.532369 2.162734 0.000000 15 H 3.174878 2.182984 2.518130 1.097184 0.000000 16 H 2.596689 2.182777 3.083099 1.097258 1.769815 17 H 3.787736 2.186276 2.516415 1.096329 1.771287 18 H 2.508603 1.099337 1.756866 2.163362 3.082944 19 H 2.522608 2.799193 3.106694 4.232425 4.798203 20 H 3.133996 4.236339 4.419936 5.257263 5.199827 21 H 2.556843 4.223533 4.750526 5.237026 5.472494 22 H 5.389300 6.495089 6.549516 7.608858 7.536890 23 O 5.766295 6.785349 6.769224 7.722642 7.447168 24 C 6.811124 7.517433 7.311325 8.496727 8.163689 25 C 8.028703 8.839876 8.653815 9.899742 9.632845 26 H 8.916157 9.556834 9.267636 10.623982 10.319576 27 H 7.905192 8.743019 8.585793 9.912937 9.766267 28 H 8.376676 9.395664 9.307780 10.375375 10.078909 29 C 7.453469 8.076196 7.830410 8.846786 8.331170 30 H 6.856020 7.359806 7.098225 8.014668 7.422667 31 H 8.371802 8.813703 8.458066 9.601118 9.059944 32 H 7.839004 8.685959 8.549053 9.375007 8.835500 33 C 6.639270 6.928349 6.533749 8.029215 7.758111 34 H 5.929051 6.044402 5.601210 7.076500 6.754214 35 H 6.485748 6.790852 6.425109 8.033612 7.911376 36 H 7.626760 7.732842 7.225197 8.817649 8.504611 37 Br 4.814608 5.668186 5.944689 7.044083 7.587251 16 17 18 19 20 16 H 0.000000 17 H 1.771072 0.000000 18 H 2.540283 2.496091 0.000000 19 H 4.461869 4.906858 2.577601 0.000000 20 H 5.465937 6.239539 4.764122 3.067721 0.000000 21 H 5.153076 6.214861 4.420542 2.536256 1.761348 22 H 7.819748 8.563011 6.904832 4.732229 2.368754 23 O 7.985671 8.696594 7.388891 5.547880 2.694135 24 C 8.898215 9.398421 8.148430 6.344022 3.727636 25 C 10.260861 10.805105 9.373660 7.330589 4.894853 26 H 11.061271 11.483900 10.109161 8.123122 5.795096 27 H 10.249926 10.803005 9.157518 6.933821 4.816076 28 H 10.645879 11.333104 9.949034 7.907454 5.287218 29 C 9.275854 9.739329 8.853476 7.376033 4.590025 30 H 8.474279 8.888030 8.214986 7.010156 4.256103 31 H 10.109294 10.436018 9.594275 8.147964 5.520151 32 H 9.702100 10.320002 9.471027 7.970989 5.021718 33 C 8.584053 8.816778 7.512320 5.783568 3.737160 34 H 7.686024 7.840494 6.709899 5.261297 3.282396 35 H 8.562811 8.799950 7.227578 5.262133 3.633579 36 H 9.447590 9.541197 8.326676 6.693807 4.808839 37 Br 7.099885 7.739686 5.331560 2.880133 4.084254 21 22 23 24 25 21 H 0.000000 22 H 3.229176 0.000000 23 O 4.001226 1.423829 0.000000 24 C 5.184647 2.339512 1.387178 0.000000 25 C 6.086723 2.885960 2.423118 1.552671 0.000000 26 H 7.074663 3.900180 3.386563 2.227897 1.099737 27 H 5.788163 2.594878 2.716258 2.186847 1.097163 28 H 6.353138 3.233716 2.662161 2.183026 1.097838 29 C 6.173383 3.692829 2.386060 1.548905 2.520504 30 H 5.927954 3.970016 2.643688 2.180652 3.481045 31 H 7.141680 4.542257 3.356923 2.221024 2.790315 32 H 6.461489 4.000649 2.643657 2.182495 2.767312 33 C 5.275534 2.844442 2.434332 1.552201 2.523082 34 H 4.949379 3.164622 2.674661 2.179531 3.480384 35 H 4.932738 2.562636 2.739049 2.193454 2.765771 36 H 6.358019 3.870184 3.392556 2.224322 2.805936 37 Br 3.148906 4.296289 5.618545 6.394604 6.795214 26 27 28 29 30 26 H 0.000000 27 H 1.776195 0.000000 28 H 1.780573 1.771445 0.000000 29 C 2.782208 3.481517 2.779032 0.000000 30 H 3.799067 4.330517 3.779087 1.097847 0.000000 31 H 2.600471 3.796187 3.158389 1.099501 1.780213 32 H 3.121726 3.778750 2.573445 1.097191 1.771113 33 C 2.804365 2.762480 3.482511 2.511280 2.756401 34 H 3.819040 3.761221 4.326431 2.763655 2.553859 35 H 3.140442 2.551160 3.769101 3.478824 3.771789 36 H 2.639536 3.147875 3.819519 2.764341 3.104888 37 Br 7.624448 6.038155 7.279095 7.788966 7.826108 31 32 33 34 35 31 H 0.000000 32 H 1.779874 0.000000 33 C 2.775202 3.474923 0.000000 34 H 3.136348 3.766706 1.097197 0.000000 35 H 3.784722 4.334517 1.097113 1.772164 0.000000 36 H 2.573595 3.781763 1.099519 1.778790 1.774644 37 Br 8.535155 8.251747 6.057903 6.055971 5.194767 36 37 36 H 0.000000 37 Br 6.950721 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.741078 0.147164 -0.607482 2 6 0 0.014676 -1.025713 -0.023922 3 6 0 1.174587 -1.487535 -0.743326 4 1 0 1.684621 -2.340147 -0.286525 5 1 0 0.992123 -1.670351 -1.808679 6 1 0 0.124888 -0.986782 1.058664 7 6 0 -1.847526 0.743834 0.266655 8 1 0 -1.420062 1.041458 1.236018 9 6 0 -2.529444 1.956587 -0.378853 10 1 0 -1.777241 2.731179 -0.591328 11 1 0 -2.946131 1.661947 -1.353818 12 6 0 -3.645788 2.560009 0.483075 13 1 0 -3.233066 2.843927 1.461798 14 6 0 -4.315585 3.778795 -0.160420 15 1 0 -3.594547 4.591192 -0.315102 16 1 0 -4.742057 3.525096 -1.139058 17 1 0 -5.127067 4.167899 0.465705 18 1 0 -4.403241 1.789080 0.684259 19 1 0 -2.591521 -0.033058 0.480511 20 1 0 0.041138 0.903548 -0.785500 21 1 0 -1.135788 -0.127552 -1.594218 22 1 0 1.957697 -0.487785 -0.740892 23 8 0 2.723299 0.697199 -0.933128 24 6 0 3.671250 0.888189 0.061445 25 6 0 4.723119 -0.253844 0.050609 26 1 0 5.525378 -0.110055 0.788937 27 1 0 4.237459 -1.214435 0.263128 28 1 0 5.180934 -0.326031 -0.944601 29 6 0 4.394994 2.232825 -0.197892 30 1 0 3.666157 3.053829 -0.193939 31 1 0 5.167011 2.454764 0.552865 32 1 0 4.871379 2.217284 -1.186145 33 6 0 3.020974 0.952681 1.469390 34 1 0 2.258543 1.741540 1.484964 35 1 0 2.524995 0.003944 1.709307 36 1 0 3.747533 1.162944 2.267414 37 35 0 -1.609046 -2.717971 0.132445 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4234425 0.2525354 0.1674773 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1106.6019328778 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 0.002536 0.000586 -0.001698 Ang= 0.36 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21498987. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 4.46D-15 for 1923 1273. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 4.27D-15 for 1839 1807. Error on total polarization charges = 0.01070 SCF Done: E(RB3LYP) = -3080.64484300 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0068 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 0.000024864 -0.000022112 -0.000043737 2 6 0.000046385 -0.000267272 -0.000072739 3 6 0.000079869 -0.000283173 -0.000012398 4 1 -0.000152939 0.000043566 0.000003597 5 1 0.000057233 0.000038152 -0.000001766 6 1 0.000194848 0.000227686 -0.000014236 7 6 -0.000029836 0.000053787 0.000038464 8 1 -0.000008979 -0.000039392 0.000006251 9 6 -0.000052414 0.000080107 0.000008794 10 1 0.000030335 -0.000007334 0.000028194 11 1 -0.000003491 0.000004750 -0.000081852 12 6 -0.000013340 0.000048978 -0.000021898 13 1 -0.000100282 -0.000042757 -0.000026617 14 6 -0.000003809 -0.000011163 0.000022312 15 1 0.000099232 -0.000045718 0.000012548 16 1 -0.000079717 -0.000064548 0.000016477 17 1 -0.000015662 0.000112632 -0.000018613 18 1 0.000079342 -0.000021994 0.000061032 19 1 0.000043118 -0.000159909 -0.000090583 20 1 -0.000190156 -0.000124423 -0.000096085 21 1 0.000161352 0.000123990 -0.000086126 22 1 0.000034399 0.000027760 -0.000109132 23 8 -0.000325902 -0.000242989 0.000151777 24 6 0.000212610 -0.000014835 0.000193225 25 6 0.000119327 0.000242168 -0.000197626 26 1 0.000022793 0.000006408 -0.000058663 27 1 0.000028945 0.000056359 0.000144722 28 1 -0.000160394 0.000170136 -0.000290599 29 6 0.000086994 0.000046835 -0.000172309 30 1 0.000054171 0.000003633 0.000199756 31 1 0.000007474 0.000020833 0.000038553 32 1 0.000082748 -0.000028852 0.000191010 33 6 -0.000145105 0.000120758 0.000068087 34 1 -0.000192583 0.000017408 0.000008823 35 1 0.000075016 -0.000078539 0.000025271 36 1 -0.000004264 -0.000006122 0.000095123 37 35 -0.000062184 0.000015186 0.000080965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325902 RMS 0.000109254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001355452 RMS 0.000171177 Search for a saddle point. Step number 43 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 13 14 16 17 18 19 20 21 23 24 25 28 29 30 31 32 34 35 36 37 38 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03841 0.00013 0.00155 0.00241 0.00297 Eigenvalues --- 0.00307 0.00373 0.00425 0.00586 0.00750 Eigenvalues --- 0.00776 0.01288 0.01476 0.01737 0.02449 Eigenvalues --- 0.02947 0.03424 0.03504 0.03765 0.03995 Eigenvalues --- 0.04195 0.04256 0.04344 0.04372 0.04419 Eigenvalues --- 0.04526 0.04555 0.04580 0.04691 0.04707 Eigenvalues --- 0.04738 0.04783 0.04899 0.04907 0.04940 Eigenvalues --- 0.05411 0.05640 0.05855 0.06231 0.06697 Eigenvalues --- 0.06809 0.07101 0.07249 0.07717 0.08118 Eigenvalues --- 0.08549 0.09473 0.09769 0.10357 0.11035 Eigenvalues --- 0.11520 0.11600 0.11952 0.11962 0.12262 Eigenvalues --- 0.12438 0.12930 0.13220 0.13365 0.13803 Eigenvalues --- 0.13955 0.14315 0.14380 0.14802 0.15156 Eigenvalues --- 0.17044 0.17600 0.17987 0.19366 0.20064 Eigenvalues --- 0.22419 0.24215 0.24429 0.24985 0.25925 Eigenvalues --- 0.27524 0.31644 0.32640 0.32745 0.32831 Eigenvalues --- 0.33012 0.33039 0.33106 0.33261 0.33331 Eigenvalues --- 0.33402 0.33748 0.33920 0.34005 0.34035 Eigenvalues --- 0.34171 0.34225 0.34249 0.34356 0.34681 Eigenvalues --- 0.34805 0.34817 0.35193 0.35239 0.35414 Eigenvalues --- 0.35498 0.36413 0.39019 0.39558 0.40487 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71098 -0.45154 -0.39495 -0.12036 0.11723 A70 A44 D26 D22 A18 1 -0.09697 0.08896 -0.08357 0.08039 0.07426 RFO step: Lambda0=1.230212073D-07 Lambda=-1.68837989D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05362696 RMS(Int)= 0.00081970 Iteration 2 RMS(Cart)= 0.00145311 RMS(Int)= 0.00004791 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00004790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85802 0.00023 0.00000 -0.00020 -0.00023 2.85779 R2 2.89341 0.00003 0.00000 0.00033 0.00031 2.89372 R3 2.08356 -0.00016 0.00000 -0.00015 -0.00015 2.08341 R4 2.07432 -0.00000 0.00000 0.00017 0.00017 2.07449 R5 2.72292 0.00005 0.00000 -0.00015 -0.00015 2.72278 R6 2.05768 -0.00000 0.00000 0.00012 0.00012 2.05780 R7 4.44172 0.00004 0.00000 0.00103 0.00106 4.44278 R8 2.06642 0.00001 0.00000 0.00005 0.00005 2.06647 R9 2.07155 -0.00000 0.00000 -0.00018 -0.00018 2.07137 R10 2.39985 0.00015 0.00000 0.00291 0.00291 2.40276 R11 2.07953 -0.00002 0.00000 0.00003 0.00003 2.07956 R12 2.89841 0.00002 0.00000 0.00005 0.00005 2.89847 R13 2.07253 0.00006 0.00000 -0.00006 -0.00009 2.07243 R14 2.07951 -0.00001 0.00000 -0.00005 -0.00005 2.07947 R15 2.07955 0.00002 0.00000 0.00010 0.00010 2.07965 R16 2.89890 -0.00001 0.00000 0.00012 0.00012 2.89903 R17 2.07771 0.00001 0.00000 0.00001 0.00001 2.07772 R18 2.89576 -0.00002 0.00000 -0.00016 -0.00016 2.89559 R19 2.07745 -0.00000 0.00000 0.00006 0.00006 2.07751 R20 2.07338 0.00000 0.00000 0.00006 0.00006 2.07344 R21 2.07352 0.00002 0.00000 -0.00003 -0.00003 2.07349 R22 2.07176 0.00001 0.00000 0.00004 0.00004 2.07180 R23 5.44266 0.00004 0.00000 -0.00662 -0.00660 5.43606 R24 2.69065 0.00001 0.00000 -0.00610 -0.00610 2.68455 R25 2.62139 0.00049 0.00000 0.00030 0.00030 2.62168 R26 2.93412 -0.00029 0.00000 -0.00091 -0.00091 2.93321 R27 2.92701 -0.00006 0.00000 0.00054 0.00054 2.92754 R28 2.93323 0.00027 0.00000 0.00028 0.00028 2.93351 R29 2.07820 -0.00002 0.00000 -0.00016 -0.00016 2.07804 R30 2.07334 0.00005 0.00000 0.00044 0.00044 2.07378 R31 2.07461 -0.00014 0.00000 -0.00059 -0.00059 2.07403 R32 2.07463 -0.00020 0.00000 -0.00055 -0.00055 2.07408 R33 2.07776 0.00002 0.00000 0.00006 0.00006 2.07781 R34 2.07339 0.00006 0.00000 0.00025 0.00025 2.07364 R35 2.07340 0.00010 0.00000 0.00043 0.00043 2.07383 R36 2.07324 0.00003 0.00000 0.00011 0.00011 2.07336 R37 2.07779 0.00003 0.00000 -0.00001 -0.00001 2.07777 A1 2.02977 0.00003 0.00000 0.00184 0.00165 2.03142 A2 1.81295 0.00010 0.00000 -0.00328 -0.00321 1.80975 A3 1.90970 -0.00001 0.00000 0.00197 0.00202 1.91172 A4 1.91507 -0.00010 0.00000 -0.00171 -0.00163 1.91344 A5 1.92931 0.00002 0.00000 0.00176 0.00178 1.93109 A6 1.85632 -0.00004 0.00000 -0.00120 -0.00122 1.85509 A7 2.04673 0.00010 0.00000 0.00234 0.00239 2.04912 A8 1.98939 0.00004 0.00000 -0.00251 -0.00253 1.98686 A9 1.81194 -0.00005 0.00000 0.00410 0.00398 1.81592 A10 2.01127 -0.00013 0.00000 -0.00323 -0.00325 2.00802 A11 1.93751 0.00001 0.00000 -0.00100 -0.00092 1.93659 A12 1.60032 0.00003 0.00000 0.00106 0.00105 1.60137 A13 2.00072 0.00006 0.00000 -0.00225 -0.00225 1.99846 A14 1.98742 -0.00009 0.00000 0.00240 0.00241 1.98983 A15 1.81638 -0.00001 0.00000 -0.00453 -0.00453 1.81185 A16 1.93220 0.00002 0.00000 0.00135 0.00134 1.93353 A17 1.90223 -0.00008 0.00000 -0.00081 -0.00082 1.90140 A18 1.80883 0.00010 0.00000 0.00393 0.00393 1.81276 A19 1.90455 0.00000 0.00000 -0.00072 -0.00068 1.90387 A20 1.97049 -0.00005 0.00000 0.00051 0.00060 1.97109 A21 1.90233 0.00002 0.00000 0.00167 0.00146 1.90379 A22 1.90666 0.00002 0.00000 -0.00056 -0.00060 1.90606 A23 1.85806 0.00001 0.00000 -0.00027 -0.00024 1.85782 A24 1.91832 -0.00001 0.00000 -0.00069 -0.00058 1.91773 A25 1.91126 -0.00002 0.00000 0.00024 0.00024 1.91150 A26 1.90658 -0.00002 0.00000 0.00070 0.00070 1.90729 A27 1.98024 0.00010 0.00000 -0.00069 -0.00069 1.97955 A28 1.85066 -0.00000 0.00000 -0.00028 -0.00029 1.85038 A29 1.90608 -0.00003 0.00000 -0.00019 -0.00019 1.90589 A30 1.90452 -0.00003 0.00000 0.00025 0.00025 1.90478 A31 1.90558 0.00005 0.00000 0.00010 0.00010 1.90568 A32 1.97686 -0.00012 0.00000 -0.00012 -0.00012 1.97674 A33 1.90539 0.00003 0.00000 -0.00001 -0.00001 1.90537 A34 1.90976 0.00003 0.00000 0.00023 0.00023 1.90998 A35 1.85128 -0.00003 0.00000 -0.00019 -0.00019 1.85109 A36 1.91075 0.00004 0.00000 -0.00000 -0.00000 1.91075 A37 1.94000 -0.00001 0.00000 -0.00034 -0.00034 1.93966 A38 1.93963 -0.00003 0.00000 0.00000 0.00000 1.93963 A39 1.94549 0.00003 0.00000 0.00018 0.00018 1.94567 A40 1.87641 0.00001 0.00000 0.00001 0.00001 1.87643 A41 1.87984 -0.00000 0.00000 -0.00004 -0.00004 1.87981 A42 1.87942 0.00000 0.00000 0.00019 0.00019 1.87961 A43 1.98819 -0.00003 0.00000 -0.00653 -0.00695 1.98124 A44 1.96626 0.00136 0.00000 0.01479 0.01479 1.98105 A45 1.93551 0.00030 0.00000 0.00138 0.00138 1.93688 A46 1.89525 -0.00008 0.00000 -0.00092 -0.00092 1.89433 A47 1.94956 -0.00007 0.00000 0.00086 0.00086 1.95042 A48 1.89738 -0.00058 0.00000 -0.00380 -0.00380 1.89358 A49 1.89727 0.00003 0.00000 -0.00031 -0.00031 1.89696 A50 1.88763 0.00039 0.00000 0.00268 0.00268 1.89031 A51 1.97507 -0.00005 0.00000 -0.00077 -0.00077 1.97430 A52 1.92063 0.00031 0.00000 0.00255 0.00256 1.92319 A53 1.91474 -0.00044 0.00000 -0.00200 -0.00200 1.91274 A54 1.88320 -0.00007 0.00000 -0.00004 -0.00004 1.88316 A55 1.88914 0.00012 0.00000 -0.00025 -0.00025 1.88889 A56 1.87823 0.00015 0.00000 0.00056 0.00056 1.87879 A57 1.91601 0.00000 0.00000 0.00063 0.00063 1.91664 A58 1.97034 0.00002 0.00000 0.00002 0.00002 1.97036 A59 1.91919 -0.00023 0.00000 -0.00211 -0.00212 1.91708 A60 1.88886 0.00003 0.00000 0.00030 0.00030 1.88917 A61 1.87767 0.00014 0.00000 0.00123 0.00123 1.87890 A62 1.88916 0.00004 0.00000 0.00003 0.00003 1.88919 A63 1.91120 0.00027 0.00000 0.00314 0.00314 1.91433 A64 1.93031 -0.00019 0.00000 -0.00231 -0.00231 1.92800 A65 1.97083 -0.00002 0.00000 -0.00070 -0.00070 1.97014 A66 1.88020 -0.00004 0.00000 0.00009 0.00009 1.88030 A67 1.88745 -0.00007 0.00000 -0.00026 -0.00026 1.88719 A68 1.88114 0.00005 0.00000 0.00005 0.00005 1.88119 A69 1.12909 0.00007 0.00000 0.00711 0.00691 1.13600 A70 3.08608 -0.00061 0.00000 -0.01181 -0.01181 3.07428 A71 3.30438 0.00004 0.00000 -0.00118 -0.00118 3.30320 D1 -2.99796 -0.00002 0.00000 -0.01774 -0.01779 -3.01574 D2 -0.57254 -0.00007 0.00000 -0.02349 -0.02352 -0.59606 D3 1.14143 -0.00005 0.00000 -0.02108 -0.02120 1.12023 D4 -0.89215 -0.00006 0.00000 -0.02119 -0.02120 -0.91334 D5 1.53327 -0.00011 0.00000 -0.02694 -0.02693 1.50634 D6 -3.03595 -0.00009 0.00000 -0.02453 -0.02461 -3.06056 D7 1.08437 -0.00006 0.00000 -0.02333 -0.02332 1.06106 D8 -2.77340 -0.00011 0.00000 -0.02908 -0.02905 -2.80245 D9 -1.05943 -0.00010 0.00000 -0.02668 -0.02672 -1.08615 D10 0.98344 0.00002 0.00000 -0.02268 -0.02267 0.96078 D11 3.10714 0.00001 0.00000 -0.02355 -0.02352 3.08362 D12 -1.03906 -0.00002 0.00000 -0.02288 -0.02281 -1.06187 D13 -1.06685 -0.00005 0.00000 -0.01837 -0.01838 -1.08524 D14 1.05684 -0.00006 0.00000 -0.01924 -0.01924 1.03760 D15 -3.08936 -0.00009 0.00000 -0.01857 -0.01853 -3.10789 D16 -3.10877 0.00005 0.00000 -0.01691 -0.01696 -3.12573 D17 -0.98507 0.00005 0.00000 -0.01779 -0.01781 -1.00289 D18 1.15191 0.00002 0.00000 -0.01712 -0.01710 1.13481 D19 -3.13596 0.00006 0.00000 -0.00401 -0.00398 -3.13994 D20 -0.88582 0.00006 0.00000 -0.00191 -0.00189 -0.88771 D21 1.07125 0.00013 0.00000 0.00120 0.00121 1.07246 D22 0.73062 0.00004 0.00000 0.00148 0.00149 0.73211 D23 2.98075 0.00004 0.00000 0.00358 0.00359 2.98434 D24 -1.34537 0.00011 0.00000 0.00669 0.00669 -1.33868 D25 -1.05790 0.00006 0.00000 0.00238 0.00236 -1.05554 D26 1.19224 0.00007 0.00000 0.00448 0.00445 1.19669 D27 -3.13388 0.00014 0.00000 0.00758 0.00755 -3.12633 D28 -0.55805 0.00005 0.00000 0.02228 0.02233 -0.53572 D29 -2.77220 -0.00004 0.00000 0.01728 0.01728 -2.75492 D30 1.45285 0.00009 0.00000 0.02058 0.02059 1.47344 D31 1.61616 0.00041 0.00000 0.02873 0.02873 1.64489 D32 -0.56475 0.00044 0.00000 0.03654 0.03655 -0.52820 D33 -2.61482 0.00027 0.00000 0.03012 0.03010 -2.58472 D34 -1.01270 0.00005 0.00000 0.01107 0.01100 -1.00170 D35 1.00705 0.00003 0.00000 0.01125 0.01118 1.01823 D36 3.13605 0.00004 0.00000 0.01162 0.01155 -3.13558 D37 1.10981 0.00003 0.00000 0.01010 0.01010 1.11991 D38 3.12956 0.00001 0.00000 0.01029 0.01028 3.13984 D39 -1.02463 0.00002 0.00000 0.01066 0.01065 -1.01398 D40 -3.14071 0.00006 0.00000 0.00906 0.00913 -3.13158 D41 -1.12096 0.00004 0.00000 0.00924 0.00932 -1.11165 D42 1.00804 0.00005 0.00000 0.00961 0.00968 1.01772 D43 0.35414 0.00003 0.00000 0.04065 0.04064 0.39477 D44 -1.69800 0.00001 0.00000 0.04078 0.04082 -1.65718 D45 2.52223 -0.00002 0.00000 0.04196 0.04198 2.56421 D46 0.99996 0.00005 0.00000 0.00753 0.00753 1.00749 D47 3.13265 0.00004 0.00000 0.00781 0.00781 3.14046 D48 -1.01671 0.00004 0.00000 0.00771 0.00771 -1.00900 D49 -1.13735 0.00003 0.00000 0.00784 0.00784 -1.12951 D50 0.99534 0.00002 0.00000 0.00812 0.00812 1.00346 D51 3.12916 0.00002 0.00000 0.00802 0.00802 3.13719 D52 3.13010 0.00006 0.00000 0.00815 0.00815 3.13826 D53 -1.02039 0.00006 0.00000 0.00843 0.00843 -1.01196 D54 1.11343 0.00005 0.00000 0.00833 0.00833 1.12176 D55 -1.07349 0.00008 0.00000 0.02442 0.02442 -1.04908 D56 1.01565 0.00006 0.00000 0.02421 0.02421 1.03986 D57 3.11228 0.00007 0.00000 0.02457 0.02457 3.13685 D58 1.05687 0.00008 0.00000 0.02463 0.02463 1.08150 D59 -3.13717 0.00006 0.00000 0.02442 0.02442 -3.11275 D60 -1.04054 0.00007 0.00000 0.02478 0.02478 -1.01576 D61 3.07886 0.00009 0.00000 0.02452 0.02452 3.10338 D62 -1.11518 0.00007 0.00000 0.02431 0.02431 -1.09087 D63 0.98145 0.00008 0.00000 0.02468 0.02468 1.00612 D64 0.14014 -0.00002 0.00000 -0.04253 -0.04238 0.09775 D65 1.10873 0.00064 0.00000 0.03805 0.03805 1.14678 D66 -3.09076 0.00005 0.00000 0.03364 0.03364 -3.05712 D67 -1.01058 0.00044 0.00000 0.03689 0.03689 -0.97369 D68 3.08561 -0.00022 0.00000 -0.00208 -0.00208 3.08353 D69 -1.08934 -0.00012 0.00000 -0.00082 -0.00082 -1.09016 D70 0.97397 -0.00002 0.00000 0.00018 0.00018 0.97415 D71 1.00319 0.00006 0.00000 0.00060 0.00060 1.00379 D72 3.11142 0.00016 0.00000 0.00186 0.00186 3.11328 D73 -1.10845 0.00026 0.00000 0.00286 0.00286 -1.10559 D74 -1.04783 -0.00010 0.00000 -0.00031 -0.00031 -1.04814 D75 1.06041 0.00000 0.00000 0.00095 0.00095 1.06136 D76 3.12372 0.00010 0.00000 0.00195 0.00195 3.12567 D77 1.03413 0.00001 0.00000 0.00340 0.00340 1.03753 D78 -3.14005 0.00007 0.00000 0.00425 0.00425 -3.13580 D79 -1.02840 -0.00002 0.00000 0.00279 0.00279 -1.02561 D80 3.14155 -0.00001 0.00000 0.00228 0.00228 -3.13936 D81 -1.03263 0.00004 0.00000 0.00312 0.00313 -1.02950 D82 1.07902 -0.00005 0.00000 0.00167 0.00167 1.08069 D83 -1.08450 -0.00008 0.00000 0.00131 0.00131 -1.08319 D84 1.02451 -0.00003 0.00000 0.00216 0.00216 1.02666 D85 3.13615 -0.00012 0.00000 0.00070 0.00070 3.13685 D86 -0.97820 0.00009 0.00000 -0.00938 -0.00938 -0.98759 D87 1.09121 0.00010 0.00000 -0.00872 -0.00873 1.08248 D88 -3.08235 0.00001 0.00000 -0.01079 -0.01079 -3.09315 D89 -3.11950 -0.00026 0.00000 -0.01147 -0.01147 -3.13097 D90 -1.05008 -0.00026 0.00000 -0.01081 -0.01081 -1.06090 D91 1.05954 -0.00035 0.00000 -0.01288 -0.01288 1.04666 D92 1.10648 0.00020 0.00000 -0.00827 -0.00827 1.09821 D93 -3.10729 0.00020 0.00000 -0.00761 -0.00761 -3.11490 D94 -0.99766 0.00011 0.00000 -0.00968 -0.00968 -1.00734 Item Value Threshold Converged? Maximum Force 0.001355 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.219458 0.001800 NO RMS Displacement 0.053518 0.001200 NO Predicted change in Energy=-8.710992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049694 -0.305954 0.194837 2 6 0 0.174033 -0.096747 1.687403 3 6 0 1.492373 0.146413 2.215461 4 1 0 1.527672 0.289325 3.299038 5 1 0 2.243097 -0.585150 1.894977 6 1 0 -0.614309 0.522848 2.112150 7 6 0 -1.373301 -0.391907 -0.364225 8 1 0 -1.932355 0.507505 -0.065024 9 6 0 -1.408350 -0.522901 -1.892021 10 1 0 -0.881667 0.329789 -2.346357 11 1 0 -0.848022 -1.421099 -2.192655 12 6 0 -2.829325 -0.601477 -2.464836 13 1 0 -3.391001 0.293918 -2.162105 14 6 0 -2.860063 -0.730669 -3.991353 15 1 0 -2.377049 0.129865 -4.471005 16 1 0 -2.331229 -1.633154 -4.322709 17 1 0 -3.887776 -0.789241 -4.368653 18 1 0 -3.353542 -1.456195 -2.013985 19 1 0 -1.887996 -1.244479 0.095042 20 1 0 0.564340 0.569147 -0.235082 21 1 0 0.636162 -1.184947 -0.102708 22 1 0 1.853872 1.223745 1.645060 23 8 0 2.324086 2.286145 0.827555 24 6 0 2.128725 3.541449 1.385001 25 6 0 2.981675 3.717720 2.669793 26 1 0 2.898189 4.722383 3.109013 27 1 0 2.674032 2.990047 3.431452 28 1 0 4.038188 3.530862 2.438641 29 6 0 2.566304 4.611724 0.353970 30 1 0 1.973958 4.507976 -0.564174 31 1 0 2.446192 5.639120 0.726796 32 1 0 3.620644 4.463783 0.088263 33 6 0 0.637716 3.787431 1.740198 34 1 0 0.017764 3.656082 0.844238 35 1 0 0.297678 3.063214 2.490979 36 1 0 0.453868 4.795580 2.138643 37 35 0 -0.757673 -2.045223 2.616199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512277 0.000000 3 C 2.523665 1.440831 0.000000 4 H 3.489247 2.139803 1.093530 0.000000 5 H 2.789166 2.136037 1.096121 1.802201 0.000000 6 H 2.191782 1.088941 2.142542 2.459943 3.072393 7 C 1.531291 2.586608 3.893155 4.722205 4.268451 8 H 2.158185 2.805885 4.130346 4.830766 4.740242 9 C 2.554982 3.936727 5.072828 6.018889 5.261016 10 H 2.780156 4.191379 5.145861 6.138162 5.346979 11 H 2.783802 4.225323 5.231255 6.223195 5.192548 12 C 3.930642 5.149369 6.414172 7.280055 6.688625 13 H 4.213479 5.261254 6.559892 7.349656 6.998267 14 C 5.115785 6.469611 7.631351 8.569854 7.791810 15 H 5.277224 6.669735 7.725382 8.697462 7.898273 16 H 5.276217 6.690166 7.780389 8.756601 7.789890 17 H 6.046707 7.324865 8.554064 9.449013 8.767115 18 H 4.217104 5.290762 6.628685 7.423026 6.881939 19 H 2.155327 2.846905 4.225832 4.927975 4.554165 20 H 1.102494 2.071643 2.654263 3.673733 2.947503 21 H 1.097773 2.145283 2.807049 3.813154 2.633010 22 H 2.774560 2.137136 1.271488 1.927483 1.867098 23 O 3.506019 3.322686 2.682626 3.275636 3.064357 24 C 4.532259 4.141104 3.552587 3.821140 4.159565 25 C 5.559845 4.837159 3.895981 3.776766 4.434019 26 H 6.472289 5.715419 4.869728 4.643967 5.483880 27 H 5.312857 4.338202 3.310771 2.936932 3.915162 28 H 5.971926 5.353092 4.240928 4.189335 4.523215 29 C 5.526500 5.447082 4.955550 5.332477 5.430162 30 H 5.239543 5.432569 5.194375 5.737647 5.662137 31 H 6.431959 6.243849 5.770245 6.006697 6.336200 32 H 5.959314 5.935891 5.262526 5.667072 5.536566 33 C 4.414715 3.912113 3.770056 3.931761 4.660544 34 H 4.015031 3.849555 4.046295 4.431807 4.903490 35 H 4.084735 3.262878 3.164006 3.140112 4.177372 36 H 5.474248 4.921056 4.764362 4.775553 5.675647 37 Br 3.088672 2.351020 3.166476 3.337542 3.414176 6 7 8 9 10 6 H 0.000000 7 C 2.746867 0.000000 8 H 2.545107 1.100456 0.000000 9 C 4.213962 1.533802 2.161998 0.000000 10 H 4.470687 2.165963 2.517937 1.100408 0.000000 11 H 4.729154 2.162940 3.069544 1.100504 1.757944 12 C 5.207611 2.564468 2.791683 1.534100 2.162097 13 H 5.102125 2.788161 2.563399 2.161260 2.516345 14 C 6.623252 3.934626 4.220163 2.560827 2.782918 15 H 6.826392 4.259742 4.444439 2.831191 2.605814 16 H 7.000255 4.257689 4.782196 2.827120 3.140117 17 H 7.378209 4.745092 4.901677 3.514569 3.791912 18 H 5.333386 2.788508 3.110360 2.160946 3.067634 19 H 2.968914 1.096684 1.759840 2.167753 3.074321 20 H 2.626948 2.166739 2.503239 2.798128 2.570158 21 H 3.063632 2.176062 3.076214 2.796422 3.103578 22 H 2.607940 4.130642 4.215792 5.118965 4.920746 23 O 3.659723 4.718366 4.698675 5.405360 4.917103 24 C 4.143059 5.549349 5.272548 6.306244 5.770637 25 C 4.842445 6.712683 6.475523 7.620061 7.180895 26 H 5.564843 7.514318 7.153591 8.430280 7.958848 27 H 4.317501 6.498129 6.293422 7.572715 7.287184 28 H 5.549817 7.247647 7.145377 8.053099 7.572850 29 C 5.470503 6.408792 6.103941 6.870715 6.124968 30 H 5.453722 5.937422 5.613573 6.205877 5.365447 31 H 6.120630 7.221644 6.792064 7.725685 6.979106 32 H 6.128777 6.980111 6.819929 7.353864 6.579368 33 C 3.516165 5.093098 4.541146 5.996529 5.564508 34 H 3.438644 4.447658 3.813563 5.194691 4.696073 35 H 2.725562 4.783536 4.247099 5.914511 5.679990 36 H 4.404310 6.042592 5.379387 6.928229 6.468553 37 Br 2.620994 3.463435 3.883974 4.802592 5.503001 11 12 13 14 15 11 H 0.000000 12 C 2.161348 0.000000 13 H 3.067404 1.099482 0.000000 14 C 2.785735 1.532282 2.162828 0.000000 15 H 3.151872 2.182688 2.527061 1.097217 0.000000 16 H 2.604227 2.182692 3.083007 1.097242 1.769837 17 H 3.791348 2.186342 2.507762 1.096348 1.771306 18 H 2.512128 1.099369 1.756770 2.163306 3.083192 19 H 2.519186 2.802236 3.117756 4.231730 4.793410 20 H 3.128568 4.226006 4.408389 5.246487 5.175692 21 H 2.574188 4.234346 4.758803 5.248954 5.467192 22 H 5.387345 6.492690 6.547349 7.603293 7.516882 23 O 5.738257 6.762829 6.750501 7.694052 7.404388 24 C 6.803494 7.521127 7.320915 8.487884 8.138410 25 C 8.044715 8.876238 8.699463 9.913876 9.621831 26 H 8.937793 9.602901 9.324693 10.644643 10.313876 27 H 7.968290 8.829055 8.679955 9.978375 9.805248 28 H 8.357384 9.395906 9.318665 10.348494 10.023236 29 C 7.384976 8.014733 7.775832 8.767465 8.234329 30 H 6.765313 7.265712 7.006744 7.909280 7.304961 31 H 8.319960 8.772836 8.425542 9.538946 8.979571 32 H 7.733265 8.589370 8.462570 9.253386 8.691495 33 C 6.693544 6.997514 6.607810 8.093106 7.813171 34 H 5.979136 6.097762 5.653487 7.135013 6.813307 35 H 6.584688 6.911455 6.551835 8.147730 8.014233 36 H 7.687793 7.816624 7.317405 8.893729 8.571490 37 Br 4.850028 5.673893 5.936176 7.057467 7.588271 16 17 18 19 20 16 H 0.000000 17 H 1.771197 0.000000 18 H 2.531135 2.504933 0.000000 19 H 4.456909 4.912324 2.576945 0.000000 20 H 5.472033 6.225188 4.755661 3.067927 0.000000 21 H 5.178292 6.230640 4.432189 2.532592 1.760547 22 H 7.828869 8.554728 6.905639 4.743023 2.371987 23 O 7.972332 8.662898 7.369866 5.544684 2.678430 24 C 8.902002 9.383906 8.159952 6.379903 3.729148 25 C 10.283670 10.818584 9.425612 7.413937 4.918874 26 H 11.089190 11.504034 10.173696 8.221620 5.820583 27 H 10.322482 10.871153 9.260319 7.062220 4.873913 28 H 10.627905 11.305903 9.966659 7.963416 5.290384 29 C 9.211712 9.650322 8.801786 7.362265 4.549425 30 H 8.388963 8.768950 8.127457 6.959885 4.196391 31 H 10.060180 10.363714 9.565161 8.158937 5.492832 32 H 9.594482 10.189932 9.386419 7.932806 4.961223 33 C 8.657725 8.873785 7.584171 5.865653 3.776833 34 H 7.758293 7.885960 6.757997 5.311188 3.315546 35 H 8.682935 8.911452 7.351950 5.392023 3.704441 36 H 9.530711 9.611711 8.415782 6.792861 4.848661 37 Br 7.127014 7.756493 5.340796 2.876640 4.088087 21 22 23 24 25 21 H 0.000000 22 H 3.215479 0.000000 23 O 3.970259 1.420602 0.000000 24 C 5.174925 2.348389 1.387336 0.000000 25 C 6.101175 2.922658 2.423978 1.552188 0.000000 26 H 7.094256 3.933729 3.386724 2.226858 1.099651 27 H 5.837275 2.642666 2.719967 2.188463 1.097396 28 H 6.345951 3.274721 2.661402 2.180899 1.097527 29 C 6.126614 3.694980 2.385638 1.549189 2.516906 30 H 5.866177 3.959963 2.645002 2.181149 3.478296 31 H 7.108599 4.548581 3.356710 2.221315 2.784557 32 H 6.391537 4.005364 2.640022 2.181295 2.762098 33 C 5.302909 2.839115 2.435287 1.552347 2.522528 34 H 4.971387 3.151011 2.682560 2.182137 3.481554 35 H 4.988853 2.553618 2.734437 2.191947 2.768428 36 H 6.389334 3.868028 3.393218 2.223953 2.798876 37 Br 3.174162 4.295280 5.608675 6.407656 6.870015 26 27 28 29 30 26 H 0.000000 27 H 1.776289 0.000000 28 H 1.780089 1.771743 0.000000 29 C 2.777167 3.480279 2.771383 0.000000 30 H 3.793741 4.331194 3.772625 1.097554 0.000000 31 H 2.592231 3.792713 3.147955 1.099531 1.780195 32 H 3.116688 3.774240 2.562999 1.097324 1.771779 33 C 2.803128 2.764552 3.480928 2.514068 2.759504 34 H 3.816157 3.767366 4.326848 2.765623 2.556568 35 H 3.146024 2.556737 3.769993 3.480137 3.772428 36 H 2.630908 3.140133 3.812723 2.771506 3.114259 37 Br 7.707703 6.147778 7.356938 7.776982 7.779525 31 32 33 34 35 31 H 0.000000 32 H 1.780023 0.000000 33 C 2.779627 3.476234 0.000000 34 H 3.137435 3.768902 1.097423 0.000000 35 H 3.789954 4.333214 1.097172 1.772456 0.000000 36 H 2.583452 3.787165 1.099511 1.778800 1.774719 37 Br 8.537197 8.241800 6.060886 6.020467 5.217813 36 37 36 H 0.000000 37 Br 6.963654 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.743815 0.147721 -0.609001 2 6 0 0.004614 -1.030015 -0.026098 3 6 0 1.164555 -1.498354 -0.741073 4 1 0 1.668098 -2.351998 -0.278963 5 1 0 0.987399 -1.681712 -1.807130 6 1 0 0.115747 -0.988763 1.056371 7 6 0 -1.866288 0.734388 0.251655 8 1 0 -1.460538 1.001078 1.239201 9 6 0 -2.517096 1.972518 -0.377655 10 1 0 -1.749066 2.739302 -0.559503 11 1 0 -2.921710 1.707533 -1.366178 12 6 0 -3.637915 2.574462 0.479604 13 1 0 -3.235380 2.836371 1.468659 14 6 0 -4.284369 3.811959 -0.151735 15 1 0 -3.546184 4.609067 -0.305316 16 1 0 -4.721964 3.574366 -1.129488 17 1 0 -5.083255 4.214912 0.481818 18 1 0 -4.407114 1.809341 0.657185 19 1 0 -2.625217 -0.037836 0.426048 20 1 0 0.041430 0.906494 -0.761136 21 1 0 -1.117776 -0.112893 -1.607670 22 1 0 1.951432 -0.499659 -0.730354 23 8 0 2.707038 0.690077 -0.908387 24 6 0 3.677992 0.879666 0.064242 25 6 0 4.772966 -0.217051 -0.022536 26 1 0 5.591921 -0.067329 0.695885 27 1 0 4.334992 -1.205344 0.166494 28 1 0 5.201011 -0.230586 -1.033061 29 6 0 4.344427 2.258872 -0.167367 30 1 0 3.588209 3.052131 -0.108217 31 1 0 5.134006 2.480775 0.564954 32 1 0 4.786741 2.294950 -1.170949 33 6 0 3.071461 0.864996 1.493117 34 1 0 2.286588 1.628212 1.569365 35 1 0 2.612437 -0.108743 1.705056 36 1 0 3.817578 1.062132 2.276297 37 35 0 -1.623568 -2.718497 0.133109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4217216 0.2521512 0.1670301 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.7222107755 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 -0.002535 -0.000780 0.001183 Ang= -0.33 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21853803. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 659. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2686 2423. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 6.98D-15 for 1999 1971. Error on total polarization charges = 0.01068 SCF Done: E(RB3LYP) = -3080.64495537 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0068 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 -0.000006837 -0.000044791 -0.000007901 2 6 -0.000003461 -0.000003039 -0.000010019 3 6 0.000034290 -0.000047830 -0.000012108 4 1 -0.000015111 -0.000002187 -0.000004866 5 1 0.000018149 0.000013553 -0.000009770 6 1 0.000014652 0.000026753 -0.000017291 7 6 -0.000006183 -0.000019674 0.000016934 8 1 -0.000001960 -0.000008304 0.000008341 9 6 0.000001860 0.000025283 -0.000004204 10 1 -0.000003211 0.000016723 0.000022676 11 1 0.000005362 0.000009488 -0.000029875 12 6 -0.000000889 -0.000002113 -0.000006018 13 1 -0.000008298 -0.000002832 -0.000018486 14 6 0.000001578 -0.000021989 0.000003852 15 1 0.000017133 -0.000007873 0.000002273 16 1 -0.000017072 -0.000009311 -0.000001895 17 1 -0.000000799 0.000021482 0.000000580 18 1 0.000015962 -0.000001417 0.000020870 19 1 0.000073787 -0.000040898 0.000002072 20 1 -0.000033382 0.000023838 0.000014115 21 1 0.000030729 0.000013840 -0.000013125 22 1 -0.000050424 0.000036095 0.000001978 23 8 0.000183663 -0.000030904 0.000081145 24 6 -0.000045030 -0.000003872 -0.000034864 25 6 -0.000094877 0.000088150 -0.000022466 26 1 0.000000049 0.000004420 0.000002983 27 1 -0.000000507 0.000028711 0.000004767 28 1 -0.000010486 -0.000030185 0.000029094 29 6 -0.000051390 -0.000000084 0.000002001 30 1 -0.000019012 -0.000034466 -0.000010565 31 1 -0.000025670 0.000005503 0.000004388 32 1 -0.000014524 0.000013456 -0.000019987 33 6 0.000031042 -0.000014596 0.000045050 34 1 0.000008044 0.000009047 -0.000047728 35 1 0.000000500 -0.000016307 -0.000006748 36 1 -0.000004390 -0.000012785 0.000019200 37 35 -0.000023289 0.000019115 -0.000004407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183663 RMS 0.000030912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278722 RMS 0.000052367 Search for a saddle point. Step number 44 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 29 30 31 32 34 36 37 38 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03839 -0.00094 0.00190 0.00295 0.00299 Eigenvalues --- 0.00329 0.00444 0.00484 0.00541 0.00815 Eigenvalues --- 0.00867 0.01275 0.01485 0.01720 0.02477 Eigenvalues --- 0.02950 0.03419 0.03601 0.03765 0.03994 Eigenvalues --- 0.04195 0.04255 0.04344 0.04374 0.04423 Eigenvalues --- 0.04526 0.04557 0.04580 0.04691 0.04707 Eigenvalues --- 0.04732 0.04777 0.04900 0.04908 0.04940 Eigenvalues --- 0.05407 0.05657 0.05867 0.06230 0.06787 Eigenvalues --- 0.06809 0.07101 0.07252 0.07817 0.08186 Eigenvalues --- 0.08536 0.09326 0.09787 0.10347 0.11048 Eigenvalues --- 0.11565 0.11603 0.11953 0.11961 0.12247 Eigenvalues --- 0.12427 0.12893 0.13194 0.13369 0.13803 Eigenvalues --- 0.13967 0.14309 0.14378 0.14780 0.15157 Eigenvalues --- 0.17044 0.17599 0.17982 0.19372 0.20064 Eigenvalues --- 0.22430 0.24215 0.24391 0.24985 0.25932 Eigenvalues --- 0.27509 0.31641 0.32615 0.32746 0.32831 Eigenvalues --- 0.33009 0.33040 0.33106 0.33262 0.33331 Eigenvalues --- 0.33402 0.33747 0.33920 0.34007 0.34035 Eigenvalues --- 0.34172 0.34225 0.34249 0.34356 0.34681 Eigenvalues --- 0.34805 0.34817 0.35193 0.35239 0.35414 Eigenvalues --- 0.35498 0.36412 0.39013 0.39550 0.40474 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71153 0.45169 0.39500 0.12015 -0.11707 A70 A44 D26 D22 D2 1 0.09455 -0.08659 0.08282 -0.08088 0.07420 RFO step: Lambda0=2.181593219D-08 Lambda=-9.71281567D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11970405 RMS(Int)= 0.00488644 Iteration 2 RMS(Cart)= 0.01287217 RMS(Int)= 0.00096759 Iteration 3 RMS(Cart)= 0.00009713 RMS(Int)= 0.00096638 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00096638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85779 0.00000 0.00000 -0.00127 -0.00114 2.85665 R2 2.89372 0.00000 0.00000 -0.00025 -0.00118 2.89255 R3 2.08341 -0.00000 0.00000 0.00196 0.00196 2.08537 R4 2.07449 0.00001 0.00000 0.00037 0.00037 2.07486 R5 2.72278 0.00002 0.00000 0.00072 0.00072 2.72350 R6 2.05780 0.00000 0.00000 0.00017 0.00017 2.05797 R7 4.44278 0.00001 0.00000 -0.00620 -0.00546 4.43732 R8 2.06647 -0.00000 0.00000 0.00012 0.00012 2.06659 R9 2.07137 0.00000 0.00000 0.00002 0.00002 2.07139 R10 2.40276 -0.00003 0.00000 -0.00188 -0.00189 2.40088 R11 2.07956 0.00000 0.00000 0.00042 0.00042 2.07998 R12 2.89847 -0.00001 0.00000 -0.00002 -0.00002 2.89844 R13 2.07243 -0.00002 0.00000 -0.00114 -0.00184 2.07060 R14 2.07947 0.00000 0.00000 -0.00021 -0.00021 2.07926 R15 2.07965 -0.00000 0.00000 0.00017 0.00017 2.07982 R16 2.89903 0.00002 0.00000 0.00005 0.00005 2.89908 R17 2.07772 0.00001 0.00000 -0.00021 -0.00021 2.07750 R18 2.89559 -0.00001 0.00000 -0.00045 -0.00045 2.89514 R19 2.07751 -0.00000 0.00000 0.00027 0.00027 2.07778 R20 2.07344 0.00000 0.00000 0.00019 0.00019 2.07363 R21 2.07349 -0.00001 0.00000 -0.00021 -0.00021 2.07327 R22 2.07180 0.00000 0.00000 -0.00003 -0.00003 2.07177 R23 5.43606 -0.00004 0.00000 0.00650 0.00659 5.44265 R24 2.68455 -0.00003 0.00000 -0.00232 -0.00232 2.68223 R25 2.62168 -0.00002 0.00000 0.00009 0.00009 2.62178 R26 2.93321 -0.00003 0.00000 0.00255 0.00255 2.93576 R27 2.92754 -0.00003 0.00000 -0.00073 -0.00073 2.92681 R28 2.93351 -0.00007 0.00000 -0.00138 -0.00138 2.93213 R29 2.07804 -0.00000 0.00000 0.00025 0.00025 2.07829 R30 2.07378 -0.00001 0.00000 -0.00054 -0.00054 2.07323 R31 2.07403 -0.00000 0.00000 0.00094 0.00094 2.07497 R32 2.07408 0.00002 0.00000 -0.00012 -0.00012 2.07396 R33 2.07781 0.00000 0.00000 0.00017 0.00017 2.07798 R34 2.07364 0.00000 0.00000 0.00011 0.00011 2.07376 R35 2.07383 0.00003 0.00000 0.00092 0.00092 2.07474 R36 2.07336 0.00000 0.00000 -0.00083 -0.00083 2.07252 R37 2.07777 -0.00001 0.00000 -0.00040 -0.00040 2.07737 A1 2.03142 -0.00005 0.00000 0.00590 0.00206 2.03347 A2 1.80975 -0.00002 0.00000 -0.00412 -0.00328 1.80647 A3 1.91172 0.00004 0.00000 0.00011 0.00174 1.91345 A4 1.91344 -0.00001 0.00000 -0.00065 0.00139 1.91483 A5 1.93109 0.00003 0.00000 0.00097 0.00112 1.93222 A6 1.85509 -0.00000 0.00000 -0.00335 -0.00390 1.85120 A7 2.04912 0.00011 0.00000 -0.00323 -0.00285 2.04627 A8 1.98686 -0.00006 0.00000 -0.00583 -0.00596 1.98089 A9 1.81592 0.00001 0.00000 0.00906 0.00769 1.82361 A10 2.00802 -0.00007 0.00000 0.00138 0.00125 2.00927 A11 1.93659 -0.00003 0.00000 -0.00132 0.00044 1.93703 A12 1.60137 0.00003 0.00000 0.00298 0.00219 1.60356 A13 1.99846 -0.00012 0.00000 0.00163 0.00176 2.00023 A14 1.98983 0.00018 0.00000 -0.00222 -0.00222 1.98760 A15 1.81185 -0.00016 0.00000 0.00855 0.00859 1.82044 A16 1.93353 -0.00001 0.00000 -0.00082 -0.00092 1.93261 A17 1.90140 0.00013 0.00000 -0.00540 -0.00545 1.89595 A18 1.81276 -0.00002 0.00000 -0.00178 -0.00182 1.81094 A19 1.90387 -0.00001 0.00000 0.00055 0.00051 1.90439 A20 1.97109 0.00008 0.00000 0.00097 0.00384 1.97493 A21 1.90379 -0.00002 0.00000 -0.00244 -0.00723 1.89656 A22 1.90606 -0.00006 0.00000 0.00219 0.00115 1.90721 A23 1.85782 0.00001 0.00000 -0.00214 -0.00094 1.85688 A24 1.91773 0.00000 0.00000 0.00068 0.00236 1.92009 A25 1.91150 0.00002 0.00000 0.00074 0.00074 1.91224 A26 1.90729 0.00004 0.00000 0.00013 0.00013 1.90742 A27 1.97955 -0.00010 0.00000 -0.00133 -0.00133 1.97822 A28 1.85038 -0.00001 0.00000 0.00010 0.00010 1.85048 A29 1.90589 0.00002 0.00000 0.00074 0.00074 1.90663 A30 1.90478 0.00004 0.00000 -0.00029 -0.00030 1.90448 A31 1.90568 -0.00002 0.00000 -0.00012 -0.00012 1.90556 A32 1.97674 0.00005 0.00000 0.00016 0.00016 1.97690 A33 1.90537 -0.00002 0.00000 0.00036 0.00036 1.90573 A34 1.90998 -0.00002 0.00000 0.00133 0.00133 1.91131 A35 1.85109 0.00001 0.00000 -0.00023 -0.00022 1.85087 A36 1.91075 -0.00000 0.00000 -0.00152 -0.00152 1.90922 A37 1.93966 -0.00001 0.00000 -0.00084 -0.00084 1.93882 A38 1.93963 0.00001 0.00000 0.00056 0.00056 1.94019 A39 1.94567 -0.00001 0.00000 -0.00012 -0.00012 1.94555 A40 1.87643 0.00000 0.00000 0.00009 0.00009 1.87651 A41 1.87981 0.00000 0.00000 -0.00010 -0.00010 1.87971 A42 1.87961 0.00000 0.00000 0.00043 0.00043 1.88003 A43 1.98124 0.00002 0.00000 -0.04222 -0.04995 1.93129 A44 1.98105 0.00013 0.00000 -0.01683 -0.01683 1.96422 A45 1.93688 0.00009 0.00000 -0.00300 -0.00301 1.93387 A46 1.89433 -0.00006 0.00000 0.00023 0.00023 1.89456 A47 1.95042 -0.00003 0.00000 0.00224 0.00223 1.95265 A48 1.89358 0.00005 0.00000 0.00845 0.00845 1.90203 A49 1.89696 -0.00006 0.00000 -0.00363 -0.00362 1.89334 A50 1.89031 0.00000 0.00000 -0.00406 -0.00405 1.88626 A51 1.97430 0.00001 0.00000 0.00065 0.00064 1.97494 A52 1.92319 0.00001 0.00000 -0.00553 -0.00553 1.91766 A53 1.91274 0.00002 0.00000 0.00718 0.00717 1.91991 A54 1.88316 -0.00001 0.00000 -0.00061 -0.00061 1.88255 A55 1.88889 -0.00000 0.00000 -0.00018 -0.00019 1.88869 A56 1.87879 -0.00003 0.00000 -0.00167 -0.00166 1.87713 A57 1.91664 -0.00005 0.00000 -0.00377 -0.00377 1.91288 A58 1.97036 0.00000 0.00000 0.00075 0.00074 1.97110 A59 1.91708 0.00003 0.00000 0.00476 0.00476 1.92184 A60 1.88917 0.00002 0.00000 -0.00131 -0.00132 1.88785 A61 1.87890 -0.00000 0.00000 -0.00130 -0.00129 1.87761 A62 1.88919 -0.00000 0.00000 0.00075 0.00074 1.88992 A63 1.91433 -0.00005 0.00000 -0.00190 -0.00190 1.91244 A64 1.92800 -0.00001 0.00000 0.00193 0.00193 1.92993 A65 1.97014 0.00001 0.00000 -0.00103 -0.00103 1.96910 A66 1.88030 0.00003 0.00000 0.00050 0.00050 1.88080 A67 1.88719 0.00002 0.00000 -0.00041 -0.00042 1.88677 A68 1.88119 0.00000 0.00000 0.00098 0.00098 1.88217 A69 1.13600 -0.00002 0.00000 0.02628 0.02272 1.15873 A70 3.07428 -0.00018 0.00000 0.03458 0.03461 3.10888 A71 3.30320 0.00020 0.00000 0.00513 0.00519 3.30839 D1 -3.01574 0.00006 0.00000 -0.05766 -0.05893 -3.07467 D2 -0.59606 0.00001 0.00000 -0.06689 -0.06796 -0.66403 D3 1.12023 0.00003 0.00000 -0.06097 -0.06369 1.05654 D4 -0.91334 0.00001 0.00000 -0.05805 -0.05836 -0.97170 D5 1.50634 -0.00005 0.00000 -0.06728 -0.06739 1.43894 D6 -3.06056 -0.00003 0.00000 -0.06137 -0.06312 -3.12368 D7 1.06106 0.00002 0.00000 -0.06384 -0.06368 0.99738 D8 -2.80245 -0.00004 0.00000 -0.07308 -0.07272 -2.87516 D9 -1.08615 -0.00002 0.00000 -0.06716 -0.06845 -1.15460 D10 0.96078 -0.00004 0.00000 -0.13027 -0.13082 0.82996 D11 3.08362 -0.00008 0.00000 -0.12645 -0.12641 2.95721 D12 -1.06187 -0.00004 0.00000 -0.12667 -0.12601 -1.18788 D13 -1.08524 0.00002 0.00000 -0.12833 -0.12896 -1.21420 D14 1.03760 -0.00002 0.00000 -0.12450 -0.12455 0.91305 D15 -3.10789 0.00002 0.00000 -0.12472 -0.12415 3.05115 D16 -3.12573 0.00001 0.00000 -0.12441 -0.12570 3.03176 D17 -1.00289 -0.00003 0.00000 -0.12058 -0.12129 -1.12418 D18 1.13481 0.00001 0.00000 -0.12081 -0.12090 1.01391 D19 -3.13994 -0.00010 0.00000 -0.00648 -0.00636 3.13689 D20 -0.88771 -0.00005 0.00000 -0.00823 -0.00813 -0.89584 D21 1.07246 -0.00009 0.00000 -0.00635 -0.00628 1.06618 D22 0.73211 -0.00005 0.00000 0.00580 0.00576 0.73787 D23 2.98434 -0.00000 0.00000 0.00405 0.00399 2.98833 D24 -1.33868 -0.00003 0.00000 0.00593 0.00584 -1.33284 D25 -1.05554 -0.00003 0.00000 0.00225 0.00224 -1.05330 D26 1.19669 0.00002 0.00000 0.00050 0.00047 1.19715 D27 -3.12633 -0.00001 0.00000 0.00239 0.00231 -3.12401 D28 -0.53572 -0.00002 0.00000 0.08763 0.08784 -0.44788 D29 -2.75492 -0.00014 0.00000 0.08632 0.08591 -2.66901 D30 1.47344 -0.00007 0.00000 0.08378 0.08345 1.55688 D31 1.64489 -0.00028 0.00000 -0.10630 -0.10645 1.53844 D32 -0.52820 -0.00014 0.00000 -0.11618 -0.11595 -0.64414 D33 -2.58472 -0.00019 0.00000 -0.10263 -0.10271 -2.68743 D34 -1.00170 0.00001 0.00000 0.09085 0.08947 -0.91223 D35 1.01823 0.00003 0.00000 0.09146 0.09008 1.10831 D36 -3.13558 0.00005 0.00000 0.09027 0.08889 -3.04669 D37 1.11991 0.00000 0.00000 0.09375 0.09353 1.21344 D38 3.13984 0.00002 0.00000 0.09436 0.09414 -3.04920 D39 -1.01398 0.00003 0.00000 0.09317 0.09295 -0.92103 D40 -3.13158 -0.00002 0.00000 0.09282 0.09441 -3.03717 D41 -1.11165 -0.00000 0.00000 0.09343 0.09502 -1.01662 D42 1.01772 0.00001 0.00000 0.09224 0.09383 1.11155 D43 0.39477 0.00005 0.00000 0.18270 0.18027 0.57504 D44 -1.65718 0.00007 0.00000 0.18447 0.18386 -1.47332 D45 2.56421 0.00014 0.00000 0.18273 0.18178 2.74599 D46 1.00749 -0.00001 0.00000 0.02803 0.02803 1.03552 D47 3.14046 -0.00002 0.00000 0.02976 0.02976 -3.11297 D48 -1.00900 0.00000 0.00000 0.02817 0.02817 -0.98083 D49 -1.12951 0.00003 0.00000 0.02745 0.02745 -1.10206 D50 1.00346 0.00002 0.00000 0.02917 0.02917 1.03264 D51 3.13719 0.00004 0.00000 0.02759 0.02759 -3.11841 D52 3.13826 0.00001 0.00000 0.02708 0.02708 -3.11785 D53 -1.01196 0.00000 0.00000 0.02881 0.02881 -0.98315 D54 1.12176 0.00002 0.00000 0.02722 0.02722 1.14899 D55 -1.04908 0.00002 0.00000 0.09701 0.09701 -0.95206 D56 1.03986 0.00002 0.00000 0.09694 0.09694 1.13680 D57 3.13685 0.00003 0.00000 0.09778 0.09778 -3.04855 D58 1.08150 0.00001 0.00000 0.09793 0.09793 1.17943 D59 -3.11275 0.00002 0.00000 0.09786 0.09786 -3.01489 D60 -1.01576 0.00002 0.00000 0.09870 0.09870 -0.91706 D61 3.10338 0.00000 0.00000 0.09755 0.09755 -3.08225 D62 -1.09087 0.00001 0.00000 0.09748 0.09748 -0.99339 D63 1.00612 0.00001 0.00000 0.09832 0.09832 1.10444 D64 0.09775 -0.00002 0.00000 -0.18057 -0.17749 -0.07973 D65 1.14678 -0.00001 0.00000 0.03357 0.03357 1.18035 D66 -3.05712 0.00007 0.00000 0.04228 0.04228 -3.01484 D67 -0.97369 0.00002 0.00000 0.03877 0.03877 -0.93492 D68 3.08353 0.00000 0.00000 -0.00210 -0.00211 3.08142 D69 -1.09016 -0.00000 0.00000 -0.00640 -0.00640 -1.09657 D70 0.97415 -0.00001 0.00000 -0.00741 -0.00742 0.96673 D71 1.00379 -0.00001 0.00000 -0.00588 -0.00588 0.99791 D72 3.11328 -0.00002 0.00000 -0.01018 -0.01018 3.10311 D73 -1.10559 -0.00003 0.00000 -0.01119 -0.01119 -1.11678 D74 -1.04814 -0.00001 0.00000 -0.00373 -0.00372 -1.05187 D75 1.06136 -0.00002 0.00000 -0.00803 -0.00802 1.05334 D76 3.12567 -0.00003 0.00000 -0.00904 -0.00904 3.11663 D77 1.03753 -0.00006 0.00000 -0.00698 -0.00699 1.03054 D78 -3.13580 -0.00007 0.00000 -0.01082 -0.01083 3.13656 D79 -1.02561 -0.00005 0.00000 -0.00599 -0.00599 -1.03160 D80 -3.13936 0.00004 0.00000 -0.00550 -0.00550 3.13833 D81 -1.02950 0.00003 0.00000 -0.00934 -0.00934 -1.03884 D82 1.08069 0.00006 0.00000 -0.00451 -0.00450 1.07619 D83 -1.08319 -0.00000 0.00000 -0.00741 -0.00741 -1.09060 D84 1.02666 -0.00001 0.00000 -0.01125 -0.01125 1.01541 D85 3.13685 0.00002 0.00000 -0.00642 -0.00642 3.13044 D86 -0.98759 0.00003 0.00000 -0.04164 -0.04164 -1.02923 D87 1.08248 0.00003 0.00000 -0.04102 -0.04102 1.04146 D88 -3.09315 0.00004 0.00000 -0.03909 -0.03910 -3.13224 D89 -3.13097 -0.00002 0.00000 -0.03681 -0.03680 3.11541 D90 -1.06090 -0.00002 0.00000 -0.03619 -0.03618 -1.09708 D91 1.04666 -0.00002 0.00000 -0.03426 -0.03426 1.01240 D92 1.09821 -0.00005 0.00000 -0.04262 -0.04262 1.05559 D93 -3.11490 -0.00005 0.00000 -0.04200 -0.04200 3.12628 D94 -1.00734 -0.00005 0.00000 -0.04007 -0.04008 -1.04742 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.565972 0.001800 NO RMS Displacement 0.122691 0.001200 NO Predicted change in Energy=-4.009031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081661 -0.343012 0.232272 2 6 0 0.199571 -0.101027 1.719785 3 6 0 1.518508 0.146343 2.245438 4 1 0 1.553354 0.320234 3.324556 5 1 0 2.262042 -0.602468 1.948886 6 1 0 -0.584982 0.540193 2.118910 7 6 0 -1.334890 -0.513733 -0.321973 8 1 0 -1.975653 0.289324 0.073007 9 6 0 -1.388920 -0.496915 -1.854719 10 1 0 -0.875759 0.400441 -2.231641 11 1 0 -0.825476 -1.356758 -2.247794 12 6 0 -2.817331 -0.534523 -2.413085 13 1 0 -3.373853 0.337303 -2.040510 14 6 0 -2.868237 -0.557931 -3.944105 15 1 0 -2.305171 0.281750 -4.370712 16 1 0 -2.432367 -1.483304 -4.340835 17 1 0 -3.898580 -0.489741 -4.312466 18 1 0 -3.337042 -1.418800 -2.016997 19 1 0 -1.748910 -1.454552 0.057547 20 1 0 0.549939 0.551900 -0.212284 21 1 0 0.715822 -1.192118 -0.054763 22 1 0 1.900045 1.202711 1.651585 23 8 0 2.432304 2.242107 0.844753 24 6 0 2.132251 3.504085 1.336908 25 6 0 2.868439 3.761725 2.680455 26 1 0 2.705488 4.775098 3.075482 27 1 0 2.524339 3.046084 3.437488 28 1 0 3.948695 3.613305 2.551297 29 6 0 2.591696 4.559247 0.300409 30 1 0 2.079820 4.384461 -0.654538 31 1 0 2.382417 5.591077 0.617733 32 1 0 3.670200 4.466508 0.120181 33 6 0 0.608906 3.687520 1.567738 34 1 0 0.072618 3.535579 0.621846 35 1 0 0.236077 2.947612 2.286315 36 1 0 0.352665 4.686201 1.949098 37 35 0 -0.753081 -2.008994 2.702550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511672 0.000000 3 C 2.521277 1.441214 0.000000 4 H 3.488265 2.141373 1.093593 0.000000 5 H 2.787138 2.134881 1.096132 1.801690 0.000000 6 H 2.187205 1.089031 2.143781 2.464639 3.072479 7 C 1.530670 2.587213 3.894763 4.725952 4.254714 8 H 2.158183 2.756057 4.116923 4.798688 4.719350 9 C 2.557699 3.931553 5.067367 6.012453 5.273336 10 H 2.745951 4.125721 5.083436 6.064516 5.322446 11 H 2.828658 4.285938 5.286086 6.286670 5.264394 12 C 3.929217 5.135196 6.400384 7.263197 6.695628 13 H 4.191532 5.205892 6.506997 7.284339 6.968627 14 C 5.117637 6.457542 7.619054 8.553074 7.813391 15 H 5.222524 6.596544 7.642794 8.608533 7.847202 16 H 5.341714 6.750474 7.851379 8.825924 7.897717 17 H 6.043053 7.303013 8.529687 9.418267 8.784674 18 H 4.231319 5.311092 6.647886 7.447980 6.909730 19 H 2.148729 2.896833 4.245674 4.972741 4.515633 20 H 1.103532 2.069290 2.672640 3.683714 2.989067 21 H 1.097966 2.146162 2.779696 3.795848 2.598671 22 H 2.776730 2.143827 1.270490 1.922963 1.864967 23 O 3.547322 3.352768 2.681262 3.258154 3.056093 24 C 4.497254 4.108367 3.532215 3.797732 4.153931 25 C 5.532504 4.792348 3.883625 3.740077 4.466441 26 H 6.415869 5.647489 4.850080 4.608173 5.512177 27 H 5.265554 4.273097 3.292594 2.895828 3.949262 28 H 5.998690 5.342622 4.244901 4.144864 4.580441 29 C 5.507909 5.427250 4.940505 5.309694 5.428577 30 H 5.208462 5.412241 5.165906 5.712118 5.628542 31 H 6.376164 6.195110 5.748121 5.982977 6.336124 32 H 6.001805 5.955365 5.273550 5.651605 5.569703 33 C 4.278627 3.813629 3.718412 3.913695 4.613256 34 H 3.898118 3.800854 4.026608 4.453724 4.866010 35 H 3.882157 3.101046 3.081137 3.117094 4.101398 36 H 5.321083 4.795162 4.696522 4.732357 5.622788 37 Br 3.094279 2.348129 3.164577 3.336441 3.411348 6 7 8 9 10 6 H 0.000000 7 C 2.762432 0.000000 8 H 2.486487 1.100676 0.000000 9 C 4.184690 1.533790 2.162997 0.000000 10 H 4.362496 2.166414 2.556075 1.100297 0.000000 11 H 4.767007 2.163095 3.068975 1.100593 1.757993 12 C 5.165015 2.563360 2.750964 1.534127 2.162586 13 H 5.011959 2.799108 2.534605 2.161111 2.506190 14 C 6.571094 3.933567 4.201397 2.560788 2.796601 15 H 6.718707 4.238694 4.455926 2.788558 2.575447 16 H 7.016814 4.277356 4.778368 2.870979 3.228037 17 H 7.307755 4.743113 4.851492 3.512687 3.776202 18 H 5.340151 2.775043 3.023109 2.161339 3.068163 19 H 3.095634 1.095713 1.758623 2.168737 3.073072 20 H 2.592807 2.167991 2.555181 2.748959 2.476562 21 H 3.068851 2.176471 3.074903 2.855361 3.131801 22 H 2.613939 4.160038 4.283365 5.099038 4.840266 23 O 3.691070 4.811201 4.882523 5.421360 4.878444 24 C 4.096283 5.560199 5.367216 6.212337 5.604933 25 C 4.756019 6.705378 6.505504 7.538496 7.031781 26 H 5.447627 7.472556 7.144935 8.298505 7.754258 27 H 4.205474 6.457515 6.258545 7.474884 7.120332 28 H 5.494106 7.294134 7.231090 8.049660 7.514942 29 C 5.436085 6.445197 6.256566 6.786358 5.977473 30 H 5.437976 5.980230 5.809159 6.107408 5.205297 31 H 6.047348 7.209031 6.884626 7.576255 6.758502 32 H 6.125148 7.074548 7.023300 7.357343 6.536797 33 C 3.410986 4.999988 4.523483 5.763160 5.238740 34 H 3.412620 4.389625 3.877474 4.952826 4.344065 35 H 2.549083 4.609991 4.105724 5.626148 5.304356 36 H 4.254104 5.919876 5.317265 6.660844 6.111902 37 Br 2.620543 3.423747 3.700194 4.843487 5.492419 11 12 13 14 15 11 H 0.000000 12 C 2.161221 0.000000 13 H 3.067088 1.099368 0.000000 14 C 2.772808 1.532044 2.163507 0.000000 15 H 3.062839 2.181951 2.564178 1.097316 0.000000 16 H 2.641767 2.182797 3.080991 1.097130 1.769884 17 H 3.802441 2.186036 2.474091 1.096333 1.771312 18 H 2.522911 1.099514 1.756646 2.162086 3.081656 19 H 2.485335 2.844644 3.202035 4.250887 4.788909 20 H 3.110955 4.166815 4.334121 5.180940 5.051450 21 H 2.685534 4.298521 4.796641 5.326786 5.470475 22 H 5.402268 6.464763 6.495729 7.559637 7.402707 23 O 5.755763 6.773614 6.757550 7.672621 7.313531 24 C 6.725030 7.407507 7.193931 8.330303 7.915243 25 C 8.008216 8.759560 8.542856 9.770040 9.412514 26 H 8.854639 9.424329 9.100867 10.429871 10.037065 27 H 7.932762 8.693871 8.493211 9.826328 9.588206 28 H 8.397947 9.361019 9.243192 10.298545 9.905771 29 C 7.291743 7.909938 7.674144 8.603039 8.005976 30 H 6.628786 7.160376 6.931303 7.728633 7.061893 31 H 8.171550 8.587561 8.234260 9.283859 8.662967 32 H 7.728443 8.574136 8.446159 9.193180 8.566526 33 C 6.485405 6.738821 6.332912 7.777840 7.440181 34 H 5.742506 5.841947 5.403265 6.800983 6.416145 35 H 6.341343 6.597949 6.210211 7.793826 7.607941 36 H 7.451126 7.505564 6.979744 8.520856 8.148821 37 Br 4.993651 5.710071 5.905097 7.124428 7.595230 16 17 18 19 20 16 H 0.000000 17 H 1.771371 0.000000 18 H 2.494559 2.539223 0.000000 19 H 4.451259 4.964772 2.612886 0.000000 20 H 5.484627 6.138878 4.716913 3.063228 0.000000 21 H 5.326002 6.317759 4.508598 2.481207 1.758957 22 H 7.867247 8.488719 6.910709 4.787157 2.391725 23 O 8.027081 8.610459 7.407915 5.636269 2.741792 24 C 8.828734 9.178072 8.086819 6.425593 3.690407 25 C 10.242431 10.619250 9.349433 7.443729 4.903709 26 H 10.980297 11.221142 10.040413 8.231533 5.769853 27 H 10.275534 10.668540 9.167463 7.066851 4.841492 28 H 10.686200 11.203837 9.963602 8.022759 5.344261 29 C 9.126597 9.428392 8.732545 7.420621 4.526638 30 H 8.269177 8.536953 8.054597 7.018569 4.150259 31 H 9.890218 10.036640 9.422971 8.186730 5.425883 32 H 9.619888 10.074681 9.397117 8.026806 5.017043 33 C 8.420095 8.505512 7.382095 5.854987 3.606115 34 H 7.489483 7.504736 6.567735 5.342079 3.134637 35 H 8.406707 8.512032 7.095860 5.318517 3.475765 36 H 9.240263 9.169005 8.161794 6.760431 4.669361 37 Br 7.259864 7.836628 5.412883 2.880125 4.092957 21 22 23 24 25 21 H 0.000000 22 H 3.170049 0.000000 23 O 3.943265 1.419374 0.000000 24 C 5.098759 2.334366 1.387385 0.000000 25 C 6.054399 2.923169 2.422655 1.553535 0.000000 26 H 7.026014 3.929144 3.386271 2.228613 1.099784 27 H 5.781774 2.641442 2.716086 2.185392 1.097108 28 H 6.350993 3.288984 2.663066 2.187725 1.098027 29 C 6.059971 3.683802 2.385551 1.548802 2.525322 30 H 5.772215 3.933708 2.638523 2.177996 3.483088 31 H 7.017231 4.534236 3.357027 2.221560 2.799566 32 H 6.385844 4.016344 2.646763 2.184484 2.773904 33 C 5.143424 2.801490 2.436536 1.551615 2.519749 34 H 4.818987 3.137216 2.700162 2.180457 3.479314 35 H 4.779975 2.493261 2.720157 2.192376 2.783426 36 H 6.221092 3.823298 3.393829 2.222409 2.778247 37 Br 3.229200 4.296353 5.627605 6.370570 6.813009 26 27 28 29 30 26 H 0.000000 27 H 1.775769 0.000000 28 H 1.780478 1.770837 0.000000 29 C 2.785781 3.483600 2.793341 0.000000 30 H 3.802251 4.328225 3.790086 1.097493 0.000000 31 H 2.609738 3.801073 3.178597 1.099621 1.779370 32 H 3.124053 3.786176 2.591494 1.097385 1.770940 33 C 2.802102 2.752506 3.482397 2.509479 2.754601 34 H 3.806408 3.765419 4.330450 2.738060 2.525593 35 H 3.171826 2.563404 3.781124 3.477087 3.756667 36 H 2.610061 3.101847 3.800682 2.783443 3.138954 37 Br 7.623955 6.069220 7.330745 7.752393 7.757038 31 32 33 34 35 31 H 0.000000 32 H 1.780617 0.000000 33 C 2.769725 3.474732 0.000000 34 H 3.091967 3.749786 1.097908 0.000000 35 H 3.791946 4.335019 1.096732 1.772817 0.000000 36 H 2.590603 3.794633 1.099299 1.778751 1.774824 37 Br 8.481679 8.256281 5.965993 5.979414 5.071452 36 37 36 H 0.000000 37 Br 6.827591 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.744997 0.123034 -0.651760 2 6 0 -0.001821 -1.044324 -0.043387 3 6 0 1.163189 -1.522287 -0.744387 4 1 0 1.669911 -2.364159 -0.264354 5 1 0 0.988188 -1.729211 -1.806489 6 1 0 0.105542 -0.974618 1.038094 7 6 0 -1.925079 0.675183 0.151662 8 1 0 -1.615128 0.813146 1.198745 9 6 0 -2.459530 2.003862 -0.397418 10 1 0 -1.629782 2.718398 -0.505168 11 1 0 -2.856967 1.844647 -1.411321 12 6 0 -3.553400 2.627707 0.478831 13 1 0 -3.150017 2.809714 1.485193 14 6 0 -4.114026 3.934359 -0.091710 15 1 0 -3.311281 4.656816 -0.286026 16 1 0 -4.638011 3.760043 -1.039733 17 1 0 -4.823586 4.402694 0.600485 18 1 0 -4.371442 1.904056 0.605586 19 1 0 -2.723856 -0.074775 0.161888 20 1 0 0.032711 0.899481 -0.752183 21 1 0 -1.055706 -0.129822 -1.674039 22 1 0 1.952574 -0.526863 -0.756528 23 8 0 2.751423 0.625325 -0.977716 24 6 0 3.631015 0.871158 0.066660 25 6 0 4.718108 -0.235920 0.144631 26 1 0 5.472420 -0.047322 0.922428 27 1 0 4.249336 -1.204550 0.358300 28 1 0 5.234658 -0.323722 -0.820320 29 6 0 4.319349 2.236514 -0.179887 30 1 0 3.559637 3.026263 -0.240091 31 1 0 5.032261 2.506310 0.612662 32 1 0 4.857419 2.220639 -1.136172 33 6 0 2.900456 0.940248 1.433781 34 1 0 2.145021 1.736501 1.407329 35 1 0 2.383807 -0.004293 1.642912 36 1 0 3.582238 1.143902 2.271729 37 35 0 -1.620026 -2.734945 0.148763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4129866 0.2596349 0.1688572 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1108.4708577524 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999983 0.002416 0.003263 0.004081 Ang= 0.66 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21370683. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 874. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2657 2523. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 874. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-14 for 2288 2212. Error on total polarization charges = 0.01094 SCF Done: E(RB3LYP) = -3080.64432001 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0068 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 0.000385902 0.000149066 -0.000060158 2 6 0.000622414 0.000081994 -0.000259390 3 6 -0.000419552 -0.000516407 -0.000056531 4 1 -0.000154215 -0.000027762 0.000010193 5 1 0.000088230 0.000063338 0.000066564 6 1 -0.000023745 -0.000312128 0.000160648 7 6 0.000091929 0.000050838 0.000173617 8 1 0.000270326 0.000237996 -0.000297894 9 6 0.000164280 -0.000802558 0.000069696 10 1 -0.000388409 0.000155625 -0.000056186 11 1 0.000319645 0.000240860 -0.000076540 12 6 -0.000040791 -0.000366409 0.000099023 13 1 0.000297870 0.000162935 0.000036953 14 6 0.000028236 -0.000028311 -0.000168141 15 1 -0.000295403 0.000180277 -0.000053443 16 1 0.000282626 0.000180914 -0.000044558 17 1 0.000001616 -0.000329195 -0.000046847 18 1 -0.000214853 0.000193065 0.000043696 19 1 -0.001208314 0.000229520 0.000007579 20 1 0.000022485 -0.000243794 0.000206347 21 1 -0.000005229 0.000067431 -0.000165827 22 1 0.000853460 -0.000038843 -0.000006727 23 8 -0.001294515 -0.000300898 -0.000392900 24 6 0.000954501 -0.000102706 0.000723279 25 6 0.000012002 0.000413898 -0.000358967 26 1 0.000040352 -0.000004666 -0.000045763 27 1 0.000051490 -0.000022846 0.000283570 28 1 -0.000424985 0.000246486 -0.000490129 29 6 0.000306255 0.000195113 0.000099995 30 1 0.000065258 0.000092794 0.000076124 31 1 0.000143832 0.000002322 0.000127820 32 1 0.000056933 -0.000127986 0.000239443 33 6 -0.000426582 0.000152080 -0.000586979 34 1 -0.000242912 -0.000053855 0.000511005 35 1 0.000097357 0.000270886 0.000197903 36 1 -0.000061853 0.000122894 -0.000069494 37 35 0.000044360 -0.000211968 0.000103019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294515 RMS 0.000317853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003400864 RMS 0.000366650 Search for a saddle point. Step number 45 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 16 23 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03833 0.00108 0.00181 0.00266 0.00308 Eigenvalues --- 0.00330 0.00349 0.00484 0.00505 0.00813 Eigenvalues --- 0.00864 0.01271 0.01471 0.01729 0.02466 Eigenvalues --- 0.02949 0.03416 0.03595 0.03755 0.03990 Eigenvalues --- 0.04193 0.04254 0.04343 0.04371 0.04423 Eigenvalues --- 0.04506 0.04555 0.04579 0.04691 0.04702 Eigenvalues --- 0.04736 0.04775 0.04899 0.04908 0.04939 Eigenvalues --- 0.05387 0.05667 0.05860 0.06227 0.06760 Eigenvalues --- 0.06809 0.07101 0.07249 0.07795 0.08174 Eigenvalues --- 0.08524 0.09328 0.09775 0.10338 0.11020 Eigenvalues --- 0.11549 0.11588 0.11953 0.11961 0.12238 Eigenvalues --- 0.12428 0.12890 0.13184 0.13367 0.13803 Eigenvalues --- 0.13933 0.14318 0.14380 0.14779 0.15157 Eigenvalues --- 0.17044 0.17596 0.17983 0.19288 0.20054 Eigenvalues --- 0.22419 0.24215 0.24403 0.24983 0.25930 Eigenvalues --- 0.27418 0.31627 0.32458 0.32745 0.32831 Eigenvalues --- 0.33009 0.33040 0.33105 0.33262 0.33330 Eigenvalues --- 0.33403 0.33742 0.33920 0.34006 0.34032 Eigenvalues --- 0.34173 0.34225 0.34248 0.34356 0.34680 Eigenvalues --- 0.34804 0.34816 0.35193 0.35237 0.35413 Eigenvalues --- 0.35497 0.36405 0.39012 0.39540 0.40488 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71163 0.45220 0.39518 0.12145 -0.11698 A70 A44 D26 D22 D2 1 0.09424 -0.08635 0.08095 -0.08038 0.07529 RFO step: Lambda0=5.053624838D-08 Lambda=-9.14270340D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08282941 RMS(Int)= 0.00208461 Iteration 2 RMS(Cart)= 0.00400942 RMS(Int)= 0.00024665 Iteration 3 RMS(Cart)= 0.00001050 RMS(Int)= 0.00024660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85665 0.00020 0.00000 0.00036 0.00042 2.85706 R2 2.89255 0.00050 0.00000 0.00186 0.00159 2.89414 R3 2.08537 -0.00027 0.00000 -0.00133 -0.00133 2.08405 R4 2.07486 -0.00002 0.00000 -0.00015 -0.00015 2.07471 R5 2.72350 -0.00013 0.00000 -0.00094 -0.00094 2.72256 R6 2.05797 -0.00010 0.00000 -0.00026 -0.00026 2.05771 R7 4.43732 0.00022 0.00000 0.00734 0.00751 4.44483 R8 2.06659 0.00001 0.00000 -0.00012 -0.00012 2.06648 R9 2.07139 -0.00001 0.00000 -0.00010 -0.00010 2.07129 R10 2.40088 0.00067 0.00000 0.00287 0.00287 2.40374 R11 2.07998 -0.00009 0.00000 -0.00037 -0.00037 2.07961 R12 2.89844 0.00015 0.00000 0.00025 0.00025 2.89869 R13 2.07060 0.00025 0.00000 0.00155 0.00137 2.07197 R14 2.07926 -0.00004 0.00000 0.00004 0.00004 2.07930 R15 2.07982 0.00000 0.00000 -0.00008 -0.00008 2.07974 R16 2.89908 -0.00002 0.00000 0.00007 0.00007 2.89915 R17 2.07750 -0.00001 0.00000 0.00013 0.00013 2.07763 R18 2.89514 0.00030 0.00000 0.00046 0.00046 2.89561 R19 2.07778 -0.00003 0.00000 -0.00019 -0.00019 2.07759 R20 2.07363 -0.00000 0.00000 -0.00010 -0.00010 2.07353 R21 2.07327 -0.00002 0.00000 0.00007 0.00007 2.07335 R22 2.07177 -0.00001 0.00000 0.00002 0.00002 2.07179 R23 5.44265 0.00016 0.00000 -0.00147 -0.00143 5.44121 R24 2.68223 0.00029 0.00000 -0.00028 -0.00027 2.68195 R25 2.62178 0.00118 0.00000 -0.00034 -0.00034 2.62143 R26 2.93576 -0.00059 0.00000 -0.00255 -0.00255 2.93320 R27 2.92681 -0.00006 0.00000 0.00082 0.00082 2.92763 R28 2.93213 0.00067 0.00000 0.00131 0.00131 2.93344 R29 2.07829 -0.00003 0.00000 -0.00029 -0.00029 2.07800 R30 2.07323 0.00019 0.00000 0.00073 0.00073 2.07397 R31 2.07497 -0.00039 0.00000 -0.00107 -0.00107 2.07390 R32 2.07396 -0.00011 0.00000 0.00005 0.00005 2.07401 R33 2.07798 0.00000 0.00000 -0.00009 -0.00009 2.07789 R34 2.07376 0.00003 0.00000 0.00004 0.00004 2.07380 R35 2.07474 -0.00031 0.00000 -0.00104 -0.00104 2.07370 R36 2.07252 -0.00010 0.00000 0.00077 0.00077 2.07329 R37 2.07737 0.00010 0.00000 0.00040 0.00040 2.07777 A1 2.03347 0.00012 0.00000 0.00203 0.00102 2.03449 A2 1.80647 0.00005 0.00000 0.00009 0.00028 1.80675 A3 1.91345 -0.00012 0.00000 -0.00185 -0.00139 1.91207 A4 1.91483 0.00006 0.00000 -0.00134 -0.00079 1.91404 A5 1.93222 -0.00008 0.00000 -0.00070 -0.00067 1.93155 A6 1.85120 -0.00004 0.00000 0.00187 0.00173 1.85293 A7 2.04627 -0.00006 0.00000 0.00278 0.00284 2.04911 A8 1.98089 0.00020 0.00000 0.00420 0.00416 1.98506 A9 1.82361 -0.00017 0.00000 -0.00249 -0.00277 1.82083 A10 2.00927 -0.00002 0.00000 -0.00141 -0.00144 2.00783 A11 1.93703 0.00018 0.00000 -0.00162 -0.00118 1.93585 A12 1.60356 -0.00017 0.00000 -0.00374 -0.00397 1.59959 A13 2.00023 0.00020 0.00000 -0.00176 -0.00167 1.99856 A14 1.98760 -0.00030 0.00000 0.00226 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1.97386 A52 1.91766 0.00049 0.00000 0.00558 0.00559 1.92325 A53 1.91991 -0.00078 0.00000 -0.00591 -0.00591 1.91399 A54 1.88255 -0.00012 0.00000 0.00027 0.00026 1.88281 A55 1.88869 0.00019 0.00000 -0.00037 -0.00038 1.88831 A56 1.87713 0.00023 0.00000 0.00168 0.00169 1.87881 A57 1.91288 0.00022 0.00000 0.00311 0.00311 1.91599 A58 1.97110 -0.00002 0.00000 0.00003 0.00002 1.97112 A59 1.92184 -0.00042 0.00000 -0.00521 -0.00521 1.91663 A60 1.88785 0.00001 0.00000 0.00129 0.00128 1.88913 A61 1.87761 0.00012 0.00000 0.00102 0.00102 1.87863 A62 1.88992 0.00009 0.00000 -0.00011 -0.00012 1.88980 A63 1.91244 0.00068 0.00000 0.00337 0.00337 1.91580 A64 1.92993 -0.00012 0.00000 -0.00221 -0.00221 1.92772 A65 1.96910 -0.00011 0.00000 0.00027 0.00026 1.96937 A66 1.88080 -0.00018 0.00000 -0.00025 -0.00025 1.88055 A67 1.88677 -0.00024 0.00000 -0.00001 -0.00001 1.88676 A68 1.88217 -0.00005 0.00000 -0.00121 -0.00121 1.88096 A69 1.15873 0.00023 0.00000 -0.00931 -0.01015 1.14857 A70 3.10888 -0.00094 0.00000 -0.03527 -0.03525 3.07364 A71 3.30839 0.00039 0.00000 0.00204 0.00209 3.31047 D1 -3.07467 -0.00009 0.00000 0.02662 0.02629 -3.04838 D2 -0.66403 0.00006 0.00000 0.03295 0.03267 -0.63136 D3 1.05654 -0.00016 0.00000 0.02888 0.02817 1.08471 D4 -0.97170 0.00009 0.00000 0.02617 0.02608 -0.94562 D5 1.43894 0.00024 0.00000 0.03250 0.03245 1.47140 D6 -3.12368 0.00003 0.00000 0.02843 0.02796 -3.09572 D7 0.99738 0.00002 0.00000 0.02759 0.02762 1.02499 D8 -2.87516 0.00017 0.00000 0.03392 0.03399 -2.84117 D9 -1.15460 -0.00004 0.00000 0.02984 0.02950 -1.12511 D10 0.82996 0.00026 0.00000 0.06877 0.06858 0.89854 D11 2.95721 0.00041 0.00000 0.06610 0.06607 3.02328 D12 -1.18788 0.00018 0.00000 0.06479 0.06488 -1.12301 D13 -1.21420 0.00007 0.00000 0.06831 0.06815 -1.14605 D14 0.91305 0.00022 0.00000 0.06564 0.06563 0.97868 D15 3.05115 -0.00001 0.00000 0.06434 0.06444 3.11558 D16 3.03176 0.00013 0.00000 0.06724 0.06690 3.09866 D17 -1.12418 0.00028 0.00000 0.06458 0.06439 -1.05980 D18 1.01391 0.00005 0.00000 0.06327 0.06319 1.07710 D19 3.13689 0.00029 0.00000 0.00597 0.00599 -3.14030 D20 -0.89584 0.00020 0.00000 0.00788 0.00788 -0.88796 D21 1.06618 0.00027 0.00000 0.00715 0.00713 1.07331 D22 0.73787 0.00005 0.00000 -0.00279 -0.00279 0.73508 D23 2.98833 -0.00004 0.00000 -0.00089 -0.00090 2.98743 D24 -1.33284 0.00004 0.00000 -0.00161 -0.00165 -1.33449 D25 -1.05330 0.00017 0.00000 0.00335 0.00339 -1.04991 D26 1.19715 0.00007 0.00000 0.00526 0.00528 1.20243 D27 -3.12401 0.00015 0.00000 0.00454 0.00453 -3.11949 D28 -0.44788 -0.00002 0.00000 -0.04184 -0.04180 -0.48968 D29 -2.66901 0.00006 0.00000 -0.04259 -0.04270 -2.71171 D30 1.55688 0.00011 0.00000 -0.03896 -0.03906 1.51783 D31 1.53844 0.00100 0.00000 0.07572 0.07559 1.61404 D32 -0.64414 0.00068 0.00000 0.08312 0.08329 -0.56086 D33 -2.68743 0.00062 0.00000 0.07147 0.07142 -2.61601 D34 -0.91223 -0.00027 0.00000 -0.06385 -0.06421 -0.97643 D35 1.10831 -0.00026 0.00000 -0.06373 -0.06409 1.04423 D36 -3.04669 -0.00029 0.00000 -0.06308 -0.06343 -3.11012 D37 1.21344 -0.00022 0.00000 -0.06642 -0.06648 1.14696 D38 -3.04920 -0.00021 0.00000 -0.06630 -0.06636 -3.11557 D39 -0.92103 -0.00024 0.00000 -0.06565 -0.06571 -0.98673 D40 -3.03717 -0.00031 0.00000 -0.06927 -0.06886 -3.10602 D41 -1.01662 -0.00030 0.00000 -0.06915 -0.06874 -1.08536 D42 1.11155 -0.00033 0.00000 -0.06850 -0.06808 1.04347 D43 0.57504 -0.00029 0.00000 -0.08863 -0.08928 0.48576 D44 -1.47332 -0.00039 0.00000 -0.09245 -0.09266 -1.56598 D45 2.74599 -0.00044 0.00000 -0.08983 -0.09012 2.65587 D46 1.03552 0.00000 0.00000 -0.00896 -0.00896 1.02656 D47 -3.11297 0.00004 0.00000 -0.00981 -0.00981 -3.12278 D48 -0.98083 0.00004 0.00000 -0.00876 -0.00876 -0.98959 D49 -1.10206 -0.00007 0.00000 -0.00860 -0.00860 -1.11065 D50 1.03264 -0.00003 0.00000 -0.00945 -0.00945 1.02319 D51 -3.11841 -0.00003 0.00000 -0.00840 -0.00840 -3.12681 D52 -3.11785 0.00001 0.00000 -0.00819 -0.00819 -3.12604 D53 -0.98315 0.00005 0.00000 -0.00905 -0.00905 -0.99220 D54 1.14899 0.00005 0.00000 -0.00799 -0.00799 1.14099 D55 -0.95206 -0.00023 0.00000 -0.05706 -0.05706 -1.00913 D56 1.13680 -0.00023 0.00000 -0.05689 -0.05689 1.07991 D57 -3.04855 -0.00024 0.00000 -0.05741 -0.05741 -3.10597 D58 1.17943 -0.00023 0.00000 -0.05755 -0.05755 1.12188 D59 -3.01489 -0.00022 0.00000 -0.05738 -0.05738 -3.07227 D60 -0.91706 -0.00023 0.00000 -0.05790 -0.05790 -0.97496 D61 -3.08225 -0.00018 0.00000 -0.05723 -0.05723 -3.13948 D62 -0.99339 -0.00018 0.00000 -0.05705 -0.05705 -1.05044 D63 1.10444 -0.00019 0.00000 -0.05758 -0.05758 1.04687 D64 -0.07973 0.00021 0.00000 0.08582 0.08646 0.00673 D65 1.18035 0.00051 0.00000 -0.01993 -0.01992 1.16043 D66 -3.01484 -0.00043 0.00000 -0.02878 -0.02879 -3.04363 D67 -0.93492 0.00013 0.00000 -0.02500 -0.02500 -0.95992 D68 3.08142 -0.00048 0.00000 0.00414 0.00413 3.08555 D69 -1.09657 -0.00028 0.00000 0.00773 0.00773 -1.08884 D70 0.96673 -0.00017 0.00000 0.00959 0.00958 0.97631 D71 0.99791 0.00010 0.00000 0.00919 0.00920 1.00710 D72 3.10311 0.00030 0.00000 0.01278 0.01279 3.11590 D73 -1.11678 0.00041 0.00000 0.01465 0.01464 -1.10214 D74 -1.05187 0.00002 0.00000 0.00781 0.00781 -1.04405 D75 1.05334 0.00021 0.00000 0.01140 0.01141 1.06474 D76 3.11663 0.00033 0.00000 0.01326 0.01326 3.12989 D77 1.03054 0.00014 0.00000 0.01031 0.01030 1.04084 D78 3.13656 0.00030 0.00000 0.01416 0.01415 -3.13248 D79 -1.03160 0.00011 0.00000 0.01030 0.01029 -1.02131 D80 3.13833 0.00003 0.00000 0.00942 0.00943 -3.13542 D81 -1.03884 0.00019 0.00000 0.01327 0.01328 -1.02556 D82 1.07619 -0.00001 0.00000 0.00941 0.00942 1.08561 D83 -1.09060 -0.00023 0.00000 0.00927 0.00926 -1.08134 D84 1.01541 -0.00007 0.00000 0.01311 0.01311 1.02852 D85 3.13044 -0.00026 0.00000 0.00926 0.00926 3.13969 D86 -1.02923 0.00031 0.00000 0.03178 0.03178 -0.99745 D87 1.04146 0.00043 0.00000 0.03221 0.03221 1.07367 D88 -3.13224 0.00021 0.00000 0.02926 0.02926 -3.10299 D89 3.11541 -0.00035 0.00000 0.02528 0.02529 3.14070 D90 -1.09708 -0.00022 0.00000 0.02572 0.02572 -1.07136 D91 1.01240 -0.00045 0.00000 0.02277 0.02277 1.03517 D92 1.05559 0.00042 0.00000 0.03190 0.03190 1.08749 D93 3.12628 0.00055 0.00000 0.03233 0.03233 -3.12457 D94 -1.04742 0.00033 0.00000 0.02938 0.02938 -1.01804 Item Value Threshold Converged? Maximum Force 0.003401 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.351844 0.001800 NO RMS Displacement 0.081950 0.001200 NO Predicted change in Energy=-5.426386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056868 -0.323499 0.215969 2 6 0 0.176508 -0.113194 1.708377 3 6 0 1.493388 0.128139 2.240591 4 1 0 1.525362 0.272353 3.324100 5 1 0 2.243846 -0.605118 1.923524 6 1 0 -0.611466 0.510484 2.127676 7 6 0 -1.361955 -0.452376 -0.346046 8 1 0 -1.967490 0.396225 0.006462 9 6 0 -1.397934 -0.496890 -1.878901 10 1 0 -0.896547 0.394270 -2.285287 11 1 0 -0.814644 -1.360905 -2.231695 12 6 0 -2.818663 -0.581735 -2.451611 13 1 0 -3.397332 0.289461 -2.112614 14 6 0 -2.851451 -0.652536 -3.981911 15 1 0 -2.351205 0.215799 -4.428826 16 1 0 -2.340740 -1.552128 -4.347544 17 1 0 -3.880013 -0.675929 -4.360710 18 1 0 -3.324181 -1.463924 -2.033396 19 1 0 -1.828441 -1.356381 0.063032 20 1 0 0.545209 0.568817 -0.210091 21 1 0 0.672216 -1.181586 -0.084687 22 1 0 1.858848 1.205293 1.671225 23 8 0 2.339816 2.259647 0.851947 24 6 0 2.123768 3.528657 1.368929 25 6 0 2.954652 3.753347 2.660602 26 1 0 2.851879 4.769430 3.068274 27 1 0 2.643759 3.044954 3.439078 28 1 0 4.017052 3.573594 2.452247 29 6 0 2.567322 4.570506 0.311599 30 1 0 1.987317 4.434260 -0.610126 31 1 0 2.435637 5.608102 0.650878 32 1 0 3.625844 4.421241 0.063502 33 6 0 0.625948 3.772495 1.695654 34 1 0 0.019689 3.619443 0.793868 35 1 0 0.278984 3.062181 2.456432 36 1 0 0.430695 4.787565 2.070394 37 35 0 -0.765941 -2.053132 2.646901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511893 0.000000 3 C 2.523224 1.440717 0.000000 4 H 3.488838 2.139770 1.093532 0.000000 5 H 2.788894 2.135923 1.096078 1.802163 0.000000 6 H 2.190165 1.088894 2.142276 2.460522 3.072305 7 C 1.531512 2.588931 3.896238 4.725653 4.263341 8 H 2.158685 2.784375 4.128059 4.818929 4.734255 9 C 2.556363 3.936324 5.071549 6.017359 5.266186 10 H 2.771367 4.166331 5.125054 6.111115 5.345553 11 H 2.797643 4.250097 5.248390 6.245800 5.214539 12 C 3.930820 5.147433 6.412056 7.277283 6.691140 13 H 4.210643 5.247326 6.549470 7.334239 6.993824 14 C 5.117498 6.468292 7.629325 8.566779 7.799902 15 H 5.259637 6.645512 7.698682 8.668266 7.882941 16 H 5.299406 6.714256 7.805597 8.782345 7.825698 17 H 6.047250 7.321601 8.549686 9.443178 8.774865 18 H 4.218022 5.299071 6.634048 7.432058 6.884598 19 H 2.155139 2.876194 4.240296 4.953315 4.539752 20 H 1.102829 2.069203 2.664410 3.679551 2.969142 21 H 1.097889 2.145289 2.792243 3.802844 2.614431 22 H 2.775267 2.137770 1.272007 1.927067 1.868012 23 O 3.505562 3.323214 2.681064 3.274784 3.060126 24 C 4.521117 4.143685 3.566609 3.845035 4.172541 25 C 5.567230 4.855405 3.931137 3.821049 4.477136 26 H 6.471913 5.731226 4.906337 4.695614 5.528646 27 H 5.331689 4.365382 3.356715 2.991880 3.972387 28 H 5.989268 5.375456 4.276078 4.226918 4.570060 29 C 5.501164 5.440959 4.960743 5.351164 5.430472 30 H 5.200513 5.416071 5.187796 5.745694 5.646284 31 H 6.405590 6.241410 5.783167 6.036964 6.345118 32 H 5.939140 5.929978 5.264771 5.679506 5.534788 33 C 4.392093 3.911616 3.785596 3.963808 4.672582 34 H 3.985240 3.846232 4.056353 4.457817 4.906110 35 H 4.065936 3.263908 3.182761 3.176388 4.194491 36 H 5.449919 4.920682 4.782106 4.812194 5.691233 37 Br 3.094847 2.352105 3.166638 3.334149 3.417432 6 7 8 9 10 6 H 0.000000 7 C 2.758557 0.000000 8 H 2.520199 1.100481 0.000000 9 C 4.205472 1.533923 2.162555 0.000000 10 H 4.423689 2.166580 2.529632 1.100320 0.000000 11 H 4.748420 2.163480 3.070164 1.100551 1.757903 12 C 5.199474 2.563618 2.779033 1.534166 2.162124 13 H 5.078382 2.795325 2.558580 2.161149 2.508930 14 C 6.610386 3.934232 4.217631 2.561170 2.792130 15 H 6.789791 4.253724 4.455511 2.814031 2.596660 16 H 7.012363 4.263737 4.784638 2.845454 3.182304 17 H 7.361394 4.744272 4.886660 3.514562 3.788638 18 H 5.345244 2.778617 3.076002 2.160892 3.067531 19 H 3.037922 1.096440 1.759023 2.166833 3.073729 20 H 2.608919 2.167624 2.527912 2.774250 2.532896 21 H 3.066837 2.176672 3.076660 2.823744 3.128414 22 H 2.606446 4.146181 4.250517 5.109545 4.889166 23 O 3.660209 4.742717 4.768655 5.387653 4.878105 24 C 4.143256 5.562376 5.329807 6.257460 5.683307 25 C 4.849471 6.735067 6.522439 7.590560 7.111747 26 H 5.569390 7.528694 7.192074 8.382695 7.864689 27 H 4.328950 6.527191 6.329474 7.560479 7.233826 28 H 5.559782 7.278227 7.203630 8.040507 7.529660 29 C 5.466865 6.411011 6.171082 6.797061 6.015243 30 H 5.444746 5.930141 5.685632 6.114405 5.238736 31 H 6.119762 7.221147 6.853209 7.639828 6.848983 32 H 6.124511 6.985557 6.891255 7.293784 6.495023 33 C 3.515474 5.096061 4.580228 5.924626 5.438592 34 H 3.441371 4.448377 3.867561 5.108576 4.552189 35 H 2.722525 4.785256 4.261023 5.854413 5.566284 36 H 4.402591 6.042331 5.412484 6.845895 6.327288 37 Br 2.620226 3.446068 3.796707 4.827441 5.507569 11 12 13 14 15 11 H 0.000000 12 C 2.161380 0.000000 13 H 3.067274 1.099436 0.000000 14 C 2.777342 1.532288 2.163243 0.000000 15 H 3.110371 2.182649 2.542567 1.097263 0.000000 16 H 2.615789 2.182804 3.082653 1.097168 1.769825 17 H 3.794520 2.186320 2.493771 1.096346 1.771178 18 H 2.519467 1.099414 1.756698 2.162993 3.083220 19 H 2.508700 2.811413 3.147007 4.231254 4.787674 20 H 3.108040 4.202834 4.386486 5.220692 5.129480 21 H 2.617737 4.260092 4.778879 5.280575 5.474057 22 H 5.381981 6.486166 6.540918 7.589229 7.477584 23 O 5.706826 6.752544 6.751675 7.667871 7.353201 24 C 6.745856 7.477932 7.286705 8.418234 8.038307 25 C 8.018587 8.846401 8.667745 9.861320 9.535532 26 H 8.894609 9.552965 9.271697 10.565548 10.198733 27 H 7.970559 8.814258 8.654987 9.946851 9.739492 28 H 8.344692 9.383047 9.305728 10.316729 9.958848 29 C 7.286129 7.949198 7.731834 8.664728 8.101050 30 H 6.638103 7.186704 6.959258 7.788331 7.155463 31 H 8.212224 8.691789 8.363514 9.413375 8.820102 32 H 7.643237 8.537402 8.433984 9.168639 8.578570 33 C 6.622022 6.929969 6.543792 7.994245 7.682629 34 H 5.886766 6.019906 5.586810 7.021490 6.669518 35 H 6.537449 6.852913 6.486868 8.065421 7.901048 36 H 7.606743 7.735389 7.237699 8.774827 8.419019 37 Br 4.927702 5.689772 5.921566 7.088877 7.597831 16 17 18 19 20 16 H 0.000000 17 H 1.771231 0.000000 18 H 2.515993 2.519182 0.000000 19 H 4.444541 4.923561 2.577560 0.000000 20 H 5.472259 6.193514 4.735891 3.068420 0.000000 21 H 5.233273 6.266007 4.455151 2.511107 1.759479 22 H 7.839992 8.535675 6.907440 4.769126 2.381197 23 O 7.966927 8.629929 7.366889 5.574264 2.684669 24 C 8.855747 9.303370 8.135222 6.417859 3.707534 25 C 10.261742 10.753137 9.416862 7.465566 4.918082 26 H 11.041727 11.408773 10.150146 8.274203 5.806337 27 H 10.325205 10.827800 9.267916 7.125308 4.883810 28 H 10.626932 11.262258 9.969518 8.011416 5.307581 29 C 9.125970 9.535391 8.753466 7.383259 4.513825 30 H 8.278720 8.637503 8.063888 6.967401 4.145039 31 H 9.953235 10.222157 9.507597 8.187305 5.450631 32 H 9.525680 10.094190 9.345320 7.945448 4.940277 33 C 8.583303 8.761946 7.545159 5.915645 3.728530 34 H 7.664913 7.760642 6.709360 5.358035 3.254293 35 H 8.628376 8.817264 7.323045 5.449155 3.660339 36 H 9.437292 9.475815 8.367874 6.846990 4.797037 37 Br 7.187020 7.791068 5.366278 2.879366 4.093426 21 22 23 24 25 21 H 0.000000 22 H 3.191945 0.000000 23 O 3.937037 1.419228 0.000000 24 C 5.138715 2.357877 1.387204 0.000000 25 C 6.090951 2.944865 2.424953 1.552184 0.000000 26 H 7.078608 3.954862 3.387230 2.226530 1.099629 27 H 5.845300 2.669408 2.720723 2.188578 1.097497 28 H 6.343161 3.297982 2.664683 2.181770 1.097459 29 C 6.069187 3.697996 2.384073 1.549238 2.517060 30 H 5.791658 3.955666 2.644022 2.180687 3.478080 31 H 7.053409 4.556152 3.355855 2.221925 2.783610 32 H 6.335420 4.006166 2.635906 2.181073 2.764328 33 C 5.264472 2.848011 2.436779 1.552311 2.520784 34 H 4.924178 3.159174 2.689871 2.183136 3.480895 35 H 4.962002 2.561357 2.732299 2.191686 2.771027 36 H 6.350864 3.877065 3.394073 2.223375 2.790755 37 Br 3.207719 4.296370 5.609604 6.414047 6.896245 26 27 28 29 30 26 H 0.000000 27 H 1.776127 0.000000 28 H 1.779647 1.771787 0.000000 29 C 2.778453 3.480557 2.770906 0.000000 30 H 3.793473 4.330951 3.773420 1.097518 0.000000 31 H 2.592380 3.793033 3.144046 1.099571 1.780176 32 H 3.122325 3.775337 2.564692 1.097407 1.771642 33 C 2.798702 2.764128 3.480169 2.514232 2.758238 34 H 3.810078 3.770002 4.327959 2.761800 2.550820 35 H 3.147831 2.560869 3.772891 3.480207 3.768922 36 H 2.618821 3.131716 3.805456 2.775906 3.119789 37 Br 7.733921 6.184180 7.387487 7.774115 7.763692 31 32 33 34 35 31 H 0.000000 32 H 1.780518 0.000000 33 C 2.781364 3.476229 0.000000 34 H 3.132414 3.765723 1.097357 0.000000 35 H 3.793796 4.332970 1.097139 1.772539 0.000000 36 H 2.590000 3.790883 1.099510 1.778470 1.774540 37 Br 8.539832 8.238885 6.064665 6.019058 5.224421 36 37 36 H 0.000000 37 Br 6.968460 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.740736 0.138534 -0.619624 2 6 0 -0.008987 -1.046370 -0.031094 3 6 0 1.147533 -1.530731 -0.740688 4 1 0 1.639282 -2.388983 -0.274430 5 1 0 0.971832 -1.715032 -1.806778 6 1 0 0.100209 -1.000549 1.051341 7 6 0 -1.889005 0.716779 0.212625 8 1 0 -1.530334 0.912354 1.234468 9 6 0 -2.464839 2.010359 -0.377279 10 1 0 -1.659622 2.750337 -0.498778 11 1 0 -2.848201 1.809797 -1.389219 12 6 0 -3.586385 2.620185 0.473553 13 1 0 -3.199765 2.835649 1.479962 14 6 0 -4.178227 3.897954 -0.130547 15 1 0 -3.403851 4.661238 -0.277941 16 1 0 -4.635661 3.698735 -1.107708 17 1 0 -4.950757 4.327971 0.517726 18 1 0 -4.383668 1.875080 0.607226 19 1 0 -2.681236 -0.035974 0.301589 20 1 0 0.050659 0.897426 -0.737987 21 1 0 -1.082561 -0.107327 -1.633561 22 1 0 1.947590 -0.541905 -0.729218 23 8 0 2.716598 0.636104 -0.916653 24 6 0 3.669646 0.858428 0.066508 25 6 0 4.776743 -0.228749 0.025806 26 1 0 5.580490 -0.053399 0.755481 27 1 0 4.345193 -1.216782 0.230878 28 1 0 5.224473 -0.262576 -0.975599 29 6 0 4.325829 2.238147 -0.190268 30 1 0 3.560929 3.024621 -0.159723 31 1 0 5.104070 2.486190 0.545852 32 1 0 4.779491 2.254155 -1.189386 33 6 0 3.042784 0.873060 1.486542 34 1 0 2.256643 1.636994 1.537336 35 1 0 2.581850 -0.096670 1.712100 36 1 0 3.778235 1.086660 2.275471 37 35 0 -1.652692 -2.720355 0.137455 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4167666 0.2544998 0.1672443 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.6962730698 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.001518 -0.002410 0.000875 Ang= -0.34 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21821427. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2137 1228. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 2681 2479. Error on total polarization charges = 0.01070 SCF Done: E(RB3LYP) = -3080.64488496 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0068 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 -0.000053701 -0.000174038 -0.000039519 2 6 -0.000033556 0.000004441 -0.000030642 3 6 0.000068664 0.000105000 0.000048079 4 1 -0.000043644 0.000011764 0.000004310 5 1 0.000033579 0.000016474 0.000009270 6 1 -0.000053005 -0.000034439 0.000009940 7 6 0.000117875 -0.000065178 0.000018816 8 1 0.000088750 0.000143145 -0.000125835 9 6 0.000061811 -0.000173052 0.000025418 10 1 -0.000078538 0.000054880 -0.000007774 11 1 0.000106564 0.000054384 0.000026713 12 6 0.000011868 -0.000130232 -0.000006250 13 1 0.000092735 0.000056219 0.000001414 14 6 0.000000261 0.000021172 0.000001448 15 1 -0.000097535 0.000066156 0.000001925 16 1 0.000112919 0.000062487 -0.000010206 17 1 0.000001254 -0.000126412 0.000007602 18 1 -0.000104362 0.000041720 -0.000027829 19 1 -0.000203143 0.000214951 0.000178027 20 1 0.000001330 0.000018202 0.000060933 21 1 -0.000030672 0.000002460 -0.000107138 22 1 -0.000106627 0.000008118 0.000022900 23 8 -0.000075107 0.000109197 -0.000252613 24 6 0.000074062 0.000027811 0.000108940 25 6 0.000147395 -0.000160029 0.000061771 26 1 -0.000009842 0.000003661 -0.000002117 27 1 -0.000009089 -0.000026760 -0.000032678 28 1 0.000033556 -0.000033423 -0.000046657 29 6 -0.000082569 -0.000008524 0.000033392 30 1 -0.000005482 0.000046344 0.000018046 31 1 -0.000005337 0.000003396 0.000006317 32 1 -0.000081859 0.000066507 0.000062302 33 6 0.000020113 0.000010251 0.000047617 34 1 0.000000852 -0.000094151 -0.000014487 35 1 -0.000019498 -0.000027042 0.000027571 36 1 -0.000011975 -0.000005737 -0.000030553 37 35 0.000131950 -0.000089722 -0.000048451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252613 RMS 0.000076301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001042015 RMS 0.000119221 Search for a saddle point. Step number 46 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 13 14 16 19 20 21 22 23 25 27 29 31 32 34 36 37 38 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03836 0.00005 0.00132 0.00199 0.00251 Eigenvalues --- 0.00302 0.00327 0.00468 0.00556 0.00585 Eigenvalues --- 0.00797 0.01239 0.01466 0.01716 0.02457 Eigenvalues --- 0.02931 0.03409 0.03516 0.03757 0.03992 Eigenvalues --- 0.04187 0.04253 0.04344 0.04370 0.04417 Eigenvalues --- 0.04511 0.04555 0.04577 0.04691 0.04705 Eigenvalues --- 0.04739 0.04775 0.04899 0.04907 0.04939 Eigenvalues --- 0.05396 0.05641 0.05841 0.06190 0.06719 Eigenvalues --- 0.06809 0.07101 0.07247 0.07724 0.08124 Eigenvalues --- 0.08529 0.09156 0.09736 0.10340 0.11019 Eigenvalues --- 0.11510 0.11586 0.11951 0.11959 0.12217 Eigenvalues --- 0.12416 0.12846 0.13166 0.13364 0.13802 Eigenvalues --- 0.13932 0.14320 0.14376 0.14771 0.15155 Eigenvalues --- 0.17044 0.17589 0.17964 0.19315 0.20003 Eigenvalues --- 0.22409 0.24212 0.24410 0.24984 0.25927 Eigenvalues --- 0.27467 0.31632 0.32546 0.32745 0.32831 Eigenvalues --- 0.33010 0.33039 0.33105 0.33260 0.33327 Eigenvalues --- 0.33405 0.33745 0.33917 0.34005 0.34033 Eigenvalues --- 0.34173 0.34225 0.34248 0.34356 0.34681 Eigenvalues --- 0.34804 0.34816 0.35193 0.35238 0.35413 Eigenvalues --- 0.35497 0.36409 0.39013 0.39541 0.40490 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71176 -0.45199 -0.39529 -0.11916 0.11698 A70 A44 D22 D26 A18 1 -0.09215 0.08591 0.08213 -0.08028 0.07402 RFO step: Lambda0=8.873003777D-08 Lambda=-5.04143782D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15042814 RMS(Int)= 0.01115404 Iteration 2 RMS(Cart)= 0.01954212 RMS(Int)= 0.00182542 Iteration 3 RMS(Cart)= 0.00045800 RMS(Int)= 0.00181252 Iteration 4 RMS(Cart)= 0.00000131 RMS(Int)= 0.00181252 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00181252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85706 -0.00004 0.00000 0.00112 0.00125 2.85831 R2 2.89414 -0.00020 0.00000 -0.00151 -0.00335 2.89079 R3 2.08405 -0.00001 0.00000 -0.00209 -0.00209 2.08196 R4 2.07471 0.00000 0.00000 -0.00053 -0.00053 2.07418 R5 2.72256 -0.00001 0.00000 0.00096 0.00096 2.72352 R6 2.05771 0.00004 0.00000 0.00037 0.00037 2.05809 R7 4.44483 -0.00002 0.00000 -0.00446 -0.00398 4.44085 R8 2.06648 0.00001 0.00000 0.00002 0.00002 2.06649 R9 2.07129 -0.00000 0.00000 0.00014 0.00014 2.07142 R10 2.40374 -0.00005 0.00000 -0.00213 -0.00213 2.40161 R11 2.07961 0.00003 0.00000 0.00016 0.00016 2.07976 R12 2.89869 -0.00002 0.00000 -0.00069 -0.00069 2.89801 R13 2.07197 -0.00001 0.00000 0.00102 0.00016 2.07213 R14 2.07930 0.00001 0.00000 0.00053 0.00053 2.07984 R15 2.07974 0.00001 0.00000 -0.00022 -0.00022 2.07953 R16 2.89915 -0.00002 0.00000 -0.00034 -0.00034 2.89882 R17 2.07763 -0.00000 0.00000 0.00012 0.00012 2.07775 R18 2.89561 -0.00000 0.00000 -0.00001 -0.00001 2.89560 R19 2.07759 0.00000 0.00000 -0.00012 -0.00012 2.07747 R20 2.07353 0.00000 0.00000 -0.00008 -0.00008 2.07345 R21 2.07335 0.00001 0.00000 0.00030 0.00030 2.07364 R22 2.07179 -0.00001 0.00000 -0.00001 -0.00001 2.07178 R23 5.44121 0.00003 0.00000 -0.04242 -0.04158 5.39964 R24 2.68195 0.00001 0.00000 0.00948 0.00948 2.69143 R25 2.62143 -0.00016 0.00000 0.00254 0.00254 2.62397 R26 2.93320 0.00003 0.00000 -0.00025 -0.00025 2.93295 R27 2.92763 -0.00005 0.00000 -0.00127 -0.00127 2.92636 R28 2.93344 -0.00003 0.00000 -0.00022 -0.00022 2.93322 R29 2.07800 0.00000 0.00000 0.00005 0.00005 2.07805 R30 2.07397 -0.00001 0.00000 -0.00093 -0.00093 2.07303 R31 2.07390 0.00005 0.00000 0.00041 0.00041 2.07431 R32 2.07401 -0.00002 0.00000 0.00017 0.00017 2.07418 R33 2.07789 -0.00001 0.00000 -0.00030 -0.00030 2.07759 R34 2.07380 -0.00009 0.00000 -0.00127 -0.00127 2.07253 R35 2.07370 0.00003 0.00000 0.00100 0.00100 2.07470 R36 2.07329 0.00003 0.00000 -0.00042 -0.00042 2.07287 R37 2.07777 -0.00001 0.00000 -0.00033 -0.00033 2.07744 A1 2.03449 0.00007 0.00000 -0.00492 -0.01233 2.02216 A2 1.80675 0.00000 0.00000 0.00762 0.00855 1.81530 A3 1.91207 -0.00002 0.00000 -0.00079 0.00297 1.91504 A4 1.91404 -0.00002 0.00000 -0.00710 -0.00280 1.91124 A5 1.93155 -0.00005 0.00000 0.00023 0.00018 1.93173 A6 1.85293 0.00001 0.00000 0.00637 0.00532 1.85825 A7 2.04911 -0.00017 0.00000 0.00080 0.00135 2.05045 A8 1.98506 0.00008 0.00000 0.00364 0.00321 1.98827 A9 1.82083 -0.00000 0.00000 -0.01290 -0.01478 1.80605 A10 2.00783 0.00009 0.00000 -0.00068 -0.00064 2.00719 A11 1.93585 0.00006 0.00000 0.00161 0.00488 1.94072 A12 1.59959 -0.00003 0.00000 0.00707 0.00507 1.60467 A13 1.99856 0.00015 0.00000 -0.00214 -0.00220 1.99636 A14 1.98986 -0.00016 0.00000 0.00176 0.00170 1.99156 A15 1.81225 0.00002 0.00000 -0.00031 -0.00034 1.81190 A16 1.93353 -0.00000 0.00000 0.00139 0.00147 1.93499 A17 1.90015 -0.00009 0.00000 -0.00150 -0.00147 1.89868 A18 1.81348 0.00007 0.00000 0.00077 0.00080 1.81428 A19 1.90426 0.00006 0.00000 -0.00185 -0.00139 1.90288 A20 1.97239 -0.00024 0.00000 -0.00578 -0.00103 1.97135 A21 1.90352 0.00001 0.00000 0.00044 -0.00803 1.89549 A22 1.90664 0.00010 0.00000 -0.00060 -0.00260 1.90405 A23 1.85684 -0.00002 0.00000 0.00267 0.00545 1.86229 A24 1.91658 0.00009 0.00000 0.00559 0.00794 1.92452 A25 1.91228 -0.00006 0.00000 -0.00233 -0.00233 1.90995 A26 1.90783 -0.00011 0.00000 -0.00246 -0.00246 1.90537 A27 1.97836 0.00024 0.00000 0.00454 0.00454 1.98289 A28 1.85036 0.00004 0.00000 0.00009 0.00008 1.85045 A29 1.90593 -0.00005 0.00000 -0.00049 -0.00049 1.90545 A30 1.90469 -0.00007 0.00000 0.00038 0.00038 1.90507 A31 1.90550 0.00003 0.00000 0.00056 0.00055 1.90605 A32 1.97707 -0.00011 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A51 1.97386 0.00001 0.00000 0.00191 0.00191 1.97578 A52 1.92325 -0.00004 0.00000 0.00032 0.00031 1.92356 A53 1.91399 -0.00006 0.00000 -0.00481 -0.00482 1.90918 A54 1.88281 0.00003 0.00000 0.00066 0.00066 1.88347 A55 1.88831 0.00003 0.00000 0.00315 0.00315 1.89146 A56 1.87881 0.00003 0.00000 -0.00124 -0.00124 1.87757 A57 1.91599 0.00005 0.00000 0.00211 0.00211 1.91810 A58 1.97112 -0.00001 0.00000 -0.00295 -0.00295 1.96817 A59 1.91663 0.00000 0.00000 0.00274 0.00273 1.91937 A60 1.88913 -0.00002 0.00000 -0.00015 -0.00015 1.88898 A61 1.87863 0.00000 0.00000 0.00048 0.00048 1.87911 A62 1.88980 -0.00002 0.00000 -0.00217 -0.00217 1.88763 A63 1.91580 -0.00007 0.00000 -0.00673 -0.00673 1.90908 A64 1.92772 0.00002 0.00000 0.00206 0.00206 1.92978 A65 1.96937 0.00002 0.00000 0.00217 0.00216 1.97153 A66 1.88055 -0.00001 0.00000 -0.00128 -0.00129 1.87926 A67 1.88676 0.00003 0.00000 0.00202 0.00202 1.88878 A68 1.88096 0.00001 0.00000 0.00176 0.00175 1.88271 A69 1.14857 -0.00003 0.00000 -0.02989 -0.03666 1.11191 A70 3.07364 0.00012 0.00000 0.01187 0.01184 3.08547 A71 3.31047 -0.00056 0.00000 -0.03775 -0.03777 3.27271 D1 -3.04838 -0.00001 0.00000 0.08184 0.07933 -2.96905 D2 -0.63136 0.00004 0.00000 0.08636 0.08407 -0.54728 D3 1.08471 0.00003 0.00000 0.08938 0.08372 1.16843 D4 -0.94562 0.00001 0.00000 0.07559 0.07488 -0.87074 D5 1.47140 0.00006 0.00000 0.08011 0.07962 1.55102 D6 -3.09572 0.00004 0.00000 0.08313 0.07927 -3.01645 D7 1.02499 0.00002 0.00000 0.08622 0.08643 1.11142 D8 -2.84117 0.00007 0.00000 0.09075 0.09117 -2.75000 D9 -1.12511 0.00005 0.00000 0.09376 0.09082 -1.03429 D10 0.89854 0.00009 0.00000 0.17439 0.17291 1.07145 D11 3.02328 0.00011 0.00000 0.16843 0.16792 -3.09199 D12 -1.12301 0.00007 0.00000 0.17199 0.17159 -0.95142 D13 -1.14605 0.00006 0.00000 0.17304 0.17196 -0.97409 D14 0.97868 0.00007 0.00000 0.16708 0.16697 1.14566 D15 3.11558 0.00004 0.00000 0.17064 0.17064 -2.99696 D16 3.09866 0.00008 0.00000 0.16941 0.16704 -3.01748 D17 -1.05980 0.00010 0.00000 0.16345 0.16206 -0.89774 D18 1.07710 0.00006 0.00000 0.16701 0.16573 1.24283 D19 -3.14030 0.00010 0.00000 0.00086 0.00068 -3.13962 D20 -0.88796 0.00009 0.00000 0.00251 0.00234 -0.88562 D21 1.07331 0.00011 0.00000 0.00402 0.00386 1.07717 D22 0.73508 0.00005 0.00000 -0.00548 -0.00568 0.72940 D23 2.98743 0.00004 0.00000 -0.00383 -0.00402 2.98341 D24 -1.33449 0.00007 0.00000 -0.00232 -0.00250 -1.33699 D25 -1.04991 0.00002 0.00000 -0.01461 -0.01425 -1.06416 D26 1.20243 0.00001 0.00000 -0.01295 -0.01259 1.18985 D27 -3.11949 0.00003 0.00000 -0.01144 -0.01107 -3.13056 D28 -0.48968 0.00000 0.00000 -0.12093 -0.12007 -0.60975 D29 -2.71171 0.00018 0.00000 -0.11419 -0.11474 -2.82645 D30 1.51783 0.00007 0.00000 -0.11698 -0.11749 1.40034 D31 1.61404 0.00032 0.00000 0.04495 0.04495 1.65899 D32 -0.56086 0.00032 0.00000 0.05855 0.05842 -0.50244 D33 -2.61601 0.00027 0.00000 0.05300 0.05313 -2.56288 D34 -0.97643 -0.00007 0.00000 -0.01588 -0.01866 -0.99509 D35 1.04423 -0.00013 0.00000 -0.01847 -0.02124 1.02299 D36 -3.11012 -0.00013 0.00000 -0.01668 -0.01945 -3.12957 D37 1.14696 -0.00008 0.00000 -0.02256 -0.02296 1.12399 D38 -3.11557 -0.00013 0.00000 -0.02515 -0.02555 -3.14112 D39 -0.98673 -0.00013 0.00000 -0.02336 -0.02376 -1.01049 D40 -3.10602 0.00001 0.00000 -0.01653 -0.01336 -3.11938 D41 -1.08536 -0.00004 0.00000 -0.01911 -0.01594 -1.10131 D42 1.04347 -0.00005 0.00000 -0.01732 -0.01415 1.02932 D43 0.48576 -0.00011 0.00000 -0.24459 -0.24769 0.23807 D44 -1.56598 -0.00018 0.00000 -0.24408 -0.24488 -1.81087 D45 2.65587 -0.00034 0.00000 -0.24782 -0.24915 2.40673 D46 1.02656 0.00003 0.00000 -0.03819 -0.03819 0.98837 D47 -3.12278 0.00003 0.00000 -0.04048 -0.04048 3.11992 D48 -0.98959 0.00000 0.00000 -0.03972 -0.03972 -1.02931 D49 -1.11065 -0.00001 0.00000 -0.03795 -0.03795 -1.14860 D50 1.02319 -0.00001 0.00000 -0.04024 -0.04024 0.98295 D51 -3.12681 -0.00004 0.00000 -0.03948 -0.03948 3.11690 D52 -3.12604 0.00001 0.00000 -0.03799 -0.03798 3.11916 D53 -0.99220 0.00001 0.00000 -0.04028 -0.04028 -1.03248 D54 1.14099 -0.00002 0.00000 -0.03952 -0.03952 1.10148 D55 -1.00913 -0.00007 0.00000 -0.06385 -0.06385 -1.07298 D56 1.07991 -0.00008 0.00000 -0.06451 -0.06451 1.01540 D57 -3.10597 -0.00009 0.00000 -0.06476 -0.06476 3.11246 D58 1.12188 -0.00007 0.00000 -0.06518 -0.06518 1.05670 D59 -3.07227 -0.00008 0.00000 -0.06583 -0.06583 -3.13810 D60 -0.97496 -0.00009 0.00000 -0.06608 -0.06608 -1.04104 D61 -3.13948 -0.00006 0.00000 -0.06474 -0.06474 3.07896 D62 -1.05044 -0.00007 0.00000 -0.06540 -0.06540 -1.11584 D63 1.04687 -0.00008 0.00000 -0.06565 -0.06565 0.98122 D64 0.00673 0.00009 0.00000 0.24101 0.24667 0.25339 D65 1.16043 0.00015 0.00000 0.00285 0.00287 1.16330 D66 -3.04363 0.00014 0.00000 0.00734 0.00735 -3.03628 D67 -0.95992 0.00009 0.00000 0.00231 0.00229 -0.95763 D68 3.08555 0.00006 0.00000 -0.02723 -0.02724 3.05831 D69 -1.08884 0.00008 0.00000 -0.02486 -0.02486 -1.11370 D70 0.97631 0.00005 0.00000 -0.02912 -0.02912 0.94719 D71 1.00710 -0.00006 0.00000 -0.03461 -0.03460 0.97251 D72 3.11590 -0.00004 0.00000 -0.03223 -0.03222 3.08367 D73 -1.10214 -0.00007 0.00000 -0.03649 -0.03648 -1.13862 D74 -1.04405 -0.00002 0.00000 -0.03388 -0.03389 -1.07794 D75 1.06474 -0.00000 0.00000 -0.03150 -0.03151 1.03323 D76 3.12989 -0.00003 0.00000 -0.03577 -0.03577 3.09412 D77 1.04084 0.00005 0.00000 0.00233 0.00232 1.04317 D78 -3.13248 0.00005 0.00000 0.00165 0.00164 -3.13084 D79 -1.02131 0.00001 0.00000 -0.00117 -0.00118 -1.02249 D80 -3.13542 -0.00010 0.00000 0.00202 0.00203 -3.13339 D81 -1.02556 -0.00010 0.00000 0.00133 0.00134 -1.02422 D82 1.08561 -0.00013 0.00000 -0.00149 -0.00148 1.08413 D83 -1.08134 0.00007 0.00000 0.00847 0.00848 -1.07286 D84 1.02852 0.00007 0.00000 0.00779 0.00779 1.03632 D85 3.13969 0.00003 0.00000 0.00497 0.00497 -3.13852 D86 -0.99745 -0.00006 0.00000 0.00665 0.00663 -0.99082 D87 1.07367 -0.00010 0.00000 0.00215 0.00214 1.07581 D88 -3.10299 -0.00007 0.00000 0.00736 0.00735 -3.09564 D89 3.14070 0.00011 0.00000 0.01246 0.01246 -3.13002 D90 -1.07136 0.00007 0.00000 0.00796 0.00796 -1.06340 D91 1.03517 0.00011 0.00000 0.01317 0.01317 1.04834 D92 1.08749 0.00008 0.00000 0.00866 0.00867 1.09616 D93 -3.12457 0.00004 0.00000 0.00417 0.00418 -3.12040 D94 -1.01804 0.00007 0.00000 0.00937 0.00939 -1.00866 Item Value Threshold Converged? Maximum Force 0.001042 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.645548 0.001800 NO RMS Displacement 0.162723 0.001200 NO Predicted change in Energy=-4.244213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056466 -0.272282 0.146673 2 6 0 0.182352 -0.037243 1.635543 3 6 0 1.503294 0.195799 2.162733 4 1 0 1.535883 0.357555 3.243753 5 1 0 2.245481 -0.550718 1.857091 6 1 0 -0.597566 0.600369 2.049427 7 6 0 -1.368641 -0.281292 -0.409284 8 1 0 -1.830359 0.701317 -0.228904 9 6 0 -1.423193 -0.593348 -1.909768 10 1 0 -0.808591 0.136629 -2.458152 11 1 0 -0.962234 -1.575924 -2.091490 12 6 0 -2.844512 -0.589773 -2.486792 13 1 0 -3.314238 0.383731 -2.285425 14 6 0 -2.885051 -0.872780 -3.992168 15 1 0 -2.338175 -0.104810 -4.553457 16 1 0 -2.425540 -1.841687 -4.224959 17 1 0 -3.914188 -0.892848 -4.369571 18 1 0 -3.452309 -1.336708 -1.956475 19 1 0 -1.958820 -1.014772 0.152912 20 1 0 0.621657 0.559478 -0.303363 21 1 0 0.585909 -1.193388 -0.129001 22 1 0 1.880006 1.259536 1.578198 23 8 0 2.351803 2.336123 0.773937 24 6 0 2.143167 3.550711 1.413708 25 6 0 3.023108 3.660049 2.687526 26 1 0 2.951976 4.640482 3.180409 27 1 0 2.731482 2.893936 3.416525 28 1 0 4.073054 3.481899 2.421503 29 6 0 2.527203 4.697851 0.446943 30 1 0 1.910201 4.644988 -0.459288 31 1 0 2.396180 5.693390 0.894658 32 1 0 3.575746 4.595589 0.142098 33 6 0 0.654388 3.735725 1.811974 34 1 0 0.024242 3.647809 0.917245 35 1 0 0.343838 2.954095 2.516132 36 1 0 0.453445 4.710189 2.279499 37 35 0 -0.780860 -1.962748 2.577429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512555 0.000000 3 C 2.525254 1.441224 0.000000 4 H 3.489595 2.138751 1.093541 0.000000 5 H 2.791924 2.137578 1.096150 1.803143 0.000000 6 H 2.193114 1.089092 2.142459 2.457027 3.073257 7 C 1.529739 2.578072 3.884701 4.710528 4.274450 8 H 2.156169 2.841239 4.133851 4.848620 4.746729 9 C 2.553708 3.931444 5.076647 6.018233 5.258346 10 H 2.775004 4.215511 5.167291 6.169043 5.331146 11 H 2.783273 4.191466 5.226495 6.200303 5.189583 12 C 3.930854 5.144010 6.413940 7.274919 6.691701 13 H 4.207981 5.270422 6.559729 7.355010 6.996006 14 C 5.113035 6.463606 7.634280 8.568368 7.787162 15 H 5.277649 6.682914 7.743026 8.718864 7.893279 16 H 5.266360 6.663527 7.771080 8.735628 7.776655 17 H 6.045466 7.319501 8.556007 9.446137 8.765266 18 H 4.227025 5.272757 6.623780 7.402362 6.901150 19 H 2.147722 2.781793 4.182236 4.863078 4.560232 20 H 1.101725 2.075673 2.644083 3.668599 2.921797 21 H 1.097607 2.147822 2.832575 3.831886 2.666789 22 H 2.778674 2.137044 1.270877 1.925114 1.867719 23 O 3.530695 3.328926 2.688812 3.268096 3.085187 24 C 4.535964 4.094804 3.496557 3.730161 4.126594 25 C 5.542573 4.779804 3.819197 3.664381 4.361752 26 H 6.459317 5.651420 4.784302 4.511407 5.403597 27 H 5.279448 4.273379 3.218754 2.809365 3.812305 28 H 5.949933 5.304682 4.179602 4.107901 4.463248 29 C 5.558501 5.415922 4.925525 5.257664 5.442000 30 H 5.289903 5.412677 5.180333 5.677562 5.698542 31 H 6.451588 6.187899 5.712159 5.893173 6.319642 32 H 6.006790 5.933687 5.266515 5.634025 5.585274 33 C 4.381194 3.806473 3.657151 3.773468 4.572440 34 H 3.995239 3.757734 3.956666 4.303890 4.841987 35 H 4.013282 3.122438 3.012877 2.948291 4.041571 36 H 5.434295 4.798571 4.636328 4.587688 5.573775 37 Br 3.076908 2.349999 3.169962 3.345907 3.416351 6 7 8 9 10 6 H 0.000000 7 C 2.723443 0.000000 8 H 2.592443 1.100564 0.000000 9 C 4.216852 1.533560 2.160381 0.000000 10 H 4.536282 2.164757 2.516432 1.100603 0.000000 11 H 4.692166 2.161262 3.067360 1.100437 1.758091 12 C 5.200239 2.566982 2.791680 1.533988 2.161817 13 H 5.120369 2.783434 2.555785 2.161447 2.523719 14 C 6.625980 3.935278 4.213349 2.559590 2.771966 15 H 6.864770 4.259731 4.428258 2.839886 2.605422 16 H 6.976606 4.255730 4.773841 2.814811 3.106423 17 H 7.377887 4.747387 4.901921 3.513601 3.789206 18 H 5.286688 2.801674 3.125503 2.161500 3.067841 19 H 2.838742 1.096526 1.762739 2.172359 3.076753 20 H 2.650244 2.163192 2.457244 2.844461 2.620597 21 H 3.060020 2.175027 3.072172 2.750940 3.022999 22 H 2.606707 4.108278 4.164617 5.148806 4.978112 23 O 3.652190 4.700274 4.600952 5.480389 5.027152 24 C 4.076797 5.508206 5.158113 6.398252 5.946438 25 C 4.783105 6.664222 6.388724 7.680890 7.319453 26 H 5.495533 7.468433 7.071857 8.511461 8.137562 27 H 4.267548 6.444369 6.237558 7.602096 7.392340 28 H 5.500577 7.196319 7.043194 8.097917 7.670223 29 C 5.396434 6.379858 5.951252 7.011169 6.353884 30 H 5.379730 5.917900 5.440350 6.376172 5.631393 31 H 6.019541 7.181293 6.636777 7.872451 7.238057 32 H 6.084096 6.966703 6.673003 7.491636 6.772447 33 C 3.384410 5.016280 4.421175 6.075243 5.773021 34 H 3.309890 4.374659 3.665381 5.298536 4.941184 35 H 2.577612 4.685976 4.163816 5.940988 5.831784 36 H 4.248315 5.955202 5.251562 7.014216 6.704887 37 Br 2.623347 3.477533 4.009264 4.735270 5.455752 11 12 13 14 15 11 H 0.000000 12 C 2.161418 0.000000 13 H 3.067536 1.099500 0.000000 14 C 2.793602 1.532283 2.162404 0.000000 15 H 3.180986 2.182354 2.517009 1.097222 0.000000 16 H 2.600689 2.182670 3.082865 1.097325 1.769826 17 H 3.790815 2.186531 2.516596 1.096339 1.771619 18 H 2.505181 1.099348 1.757038 2.163575 3.082724 19 H 2.519012 2.816579 3.120650 4.249677 4.808519 20 H 3.204068 4.254700 4.410298 5.287310 5.221608 21 H 2.528724 4.206105 4.727432 5.203307 5.413971 22 H 5.439189 6.501166 6.532595 7.634233 7.566484 23 O 5.873468 6.796683 6.728711 7.774152 7.505676 24 C 6.943508 7.565345 7.314138 8.606610 8.309772 25 C 8.132487 8.903006 8.696347 10.003558 9.764699 26 H 9.041994 9.647383 9.341344 10.766280 10.503151 27 H 7.997588 8.836124 8.681250 10.031067 9.910323 28 H 8.444098 9.408644 9.291173 10.416987 10.130074 29 C 7.614464 8.088331 7.758860 8.945956 8.470033 30 H 7.043771 7.356684 6.984831 8.119203 7.574398 31 H 8.546282 8.853089 8.421062 9.740998 9.258250 32 H 7.979333 8.661337 8.432349 9.420038 8.894743 33 C 6.787055 7.030763 6.616233 8.213039 8.013979 34 H 6.108437 6.146082 5.661868 7.280250 7.042140 35 H 6.592198 6.910414 6.560735 8.211496 8.156542 36 H 7.786200 7.853893 7.331590 9.035978 8.812868 37 Br 4.688426 5.638267 5.964170 6.983928 7.531713 16 17 18 19 20 16 H 0.000000 17 H 1.771237 0.000000 18 H 2.540724 2.496673 0.000000 19 H 4.479662 4.928609 2.604547 0.000000 20 H 5.516332 6.262363 4.788059 3.057010 0.000000 21 H 5.125035 6.190608 4.434795 2.566520 1.761880 22 H 7.863329 8.577960 6.904200 4.684069 2.369345 23 O 8.078741 8.726085 7.391384 5.495055 2.703783 24 C 9.041327 9.480669 8.158085 6.265743 3.769721 25 C 10.379754 10.893005 9.405602 7.286825 4.932131 26 H 11.214975 11.608796 10.155257 8.078586 5.849927 27 H 10.364037 10.914575 9.219910 6.923012 4.872229 28 H 10.712037 11.360155 9.950716 7.858120 5.279922 29 C 9.440439 9.795216 8.828754 7.269451 4.617379 30 H 8.663480 8.937643 8.171829 6.883095 4.286729 31 H 10.307125 10.531447 9.578938 8.032163 5.562484 32 H 9.824721 10.323624 9.433437 7.880843 5.021481 33 C 8.777131 8.972574 7.536295 5.669970 3.816316 34 H 7.910642 8.004950 6.722357 5.124100 3.374103 35 H 8.724178 8.963407 7.268145 5.161293 3.709572 36 H 9.670760 9.730384 8.352446 6.566321 4.891612 37 Br 6.999436 7.695664 5.299514 2.857364 4.077700 21 22 23 24 25 21 H 0.000000 22 H 3.256693 0.000000 23 O 4.048596 1.424243 0.000000 24 C 5.226038 2.312097 1.388545 0.000000 25 C 6.117892 2.880929 2.421828 1.552051 0.000000 26 H 7.112279 3.891914 3.385467 2.227781 1.099656 27 H 5.820692 2.603021 2.727377 2.188320 1.097003 28 H 6.365812 3.234118 2.643857 2.178268 1.097676 29 C 6.229529 3.677038 2.390700 1.548563 2.518564 30 H 5.995788 3.951398 2.654564 2.181703 3.480101 31 H 7.193933 4.515830 3.359729 2.219122 2.782425 32 H 6.521110 4.008387 2.646213 2.181982 2.767643 33 C 5.297946 2.772779 2.432617 1.552195 2.526490 34 H 4.984705 3.095895 2.675555 2.178473 3.482418 35 H 4.925134 2.472057 2.729296 2.192915 2.776010 36 H 6.377354 3.799198 3.392148 2.224668 2.805789 37 Br 3.128056 4.296718 5.616623 6.348418 6.789561 26 27 28 29 30 26 H 0.000000 27 H 1.776174 0.000000 28 H 1.781872 1.770758 0.000000 29 C 2.766868 3.480554 2.786949 0.000000 30 H 3.785856 4.331583 3.785454 1.097606 0.000000 31 H 2.577243 3.782748 3.167626 1.099415 1.780025 32 H 3.102006 3.785536 2.585210 1.096736 1.771481 33 C 2.823138 2.756359 3.481843 2.509270 2.749992 34 H 3.831310 3.760834 4.322406 2.754739 2.538907 35 H 3.176090 2.552483 3.767570 3.476969 3.763740 36 H 2.656907 3.127469 3.824975 2.767470 3.102796 37 Br 7.609224 6.052107 7.295819 7.736009 7.754072 31 32 33 34 35 31 H 0.000000 32 H 1.778451 0.000000 33 C 2.776285 3.473066 0.000000 34 H 3.132251 3.756637 1.097886 0.000000 35 H 3.787482 4.333102 1.096916 1.771954 0.000000 36 H 2.580443 3.785549 1.099335 1.780057 1.775352 37 Br 8.458235 8.241519 5.926083 5.906162 5.044209 36 37 36 H 0.000000 37 Br 6.792670 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.748547 0.166130 -0.624391 2 6 0 0.049649 -0.979947 -0.043690 3 6 0 1.215103 -1.414799 -0.771527 4 1 0 1.752576 -2.246641 -0.307852 5 1 0 1.031553 -1.612336 -1.833993 6 1 0 0.174608 -0.928137 1.036969 7 6 0 -1.831727 0.752143 0.283030 8 1 0 -1.359099 1.156272 1.191074 9 6 0 -2.644597 1.861437 -0.395583 10 1 0 -1.965064 2.657806 -0.735225 11 1 0 -3.118168 1.458525 -1.303523 12 6 0 -3.724558 2.471577 0.506931 13 1 0 -3.255320 2.853836 1.424860 14 6 0 -4.510419 3.599125 -0.170527 15 1 0 -3.850456 4.432152 -0.443312 16 1 0 -4.994433 3.246729 -1.090130 17 1 0 -5.293098 3.994802 0.487357 18 1 0 -4.418555 1.680978 0.826134 19 1 0 -2.493649 -0.059820 0.606981 20 1 0 0.008792 0.937117 -0.838432 21 1 0 -1.172576 -0.130731 -1.592283 22 1 0 1.969295 -0.391909 -0.775896 23 8 0 2.708201 0.815546 -0.932541 24 6 0 3.669146 0.931932 0.062998 25 6 0 4.758733 -0.162262 -0.093218 26 1 0 5.584917 -0.056625 0.624768 27 1 0 4.318447 -1.157747 0.043065 28 1 0 5.174787 -0.119928 -1.108107 29 6 0 4.343031 2.321419 -0.052128 30 1 0 3.590778 3.112227 0.063967 31 1 0 5.126353 2.478281 0.703196 32 1 0 4.796728 2.436684 -1.043946 33 6 0 3.039847 0.818485 1.477361 34 1 0 2.259392 1.582212 1.591224 35 1 0 2.567885 -0.162563 1.611603 36 1 0 3.773230 0.953406 2.285126 37 35 0 -1.530529 -2.709440 0.141748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4344943 0.2496343 0.1680743 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1108.3536126069 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999829 -0.003464 -0.001713 -0.018058 Ang= -2.12 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21338667. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 659. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2665 2527. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 659. Iteration 1 A^-1*A deviation from orthogonality is 4.06D-15 for 2036 433. Error on total polarization charges = 0.01079 SCF Done: E(RB3LYP) = -3080.64449404 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0068 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 0.000671850 0.000718603 -0.000147706 2 6 0.000732533 -0.000172778 -0.000089189 3 6 -0.000439251 -0.000402327 -0.000116031 4 1 0.000228047 -0.000042948 0.000027731 5 1 -0.000070926 -0.000049671 -0.000008076 6 1 0.000131145 -0.000096578 -0.000106459 7 6 -0.000483065 0.000327209 -0.000186427 8 1 -0.000199298 -0.000364498 0.000445340 9 6 -0.000021534 -0.000125627 0.000097744 10 1 -0.000041823 0.000011412 0.000043978 11 1 -0.000032989 0.000017675 -0.000189715 12 6 0.000026114 0.000081072 0.000046098 13 1 -0.000059854 -0.000042369 -0.000017111 14 6 -0.000001327 -0.000097407 -0.000024055 15 1 0.000039334 -0.000077257 -0.000018414 16 1 -0.000121485 -0.000030708 0.000011017 17 1 0.000011849 0.000113600 -0.000026649 18 1 0.000116662 0.000023545 0.000120772 19 1 -0.000651621 -0.000442202 -0.000880352 20 1 0.000196322 0.000267645 -0.000199509 21 1 0.000074763 0.000032379 0.000394310 22 1 0.000309603 -0.000070402 -0.000371573 23 8 -0.000368819 -0.000377766 0.001120600 24 6 -0.000302525 -0.000100311 -0.000441531 25 6 -0.000176465 0.000317477 -0.000287562 26 1 0.000015999 -0.000012290 0.000029542 27 1 0.000003529 -0.000120073 0.000101085 28 1 -0.000122035 0.000422633 0.000158443 29 6 0.000363441 -0.000031681 -0.000183650 30 1 0.000079457 -0.000130657 0.000001710 31 1 -0.000139185 0.000029480 -0.000005267 32 1 0.000549509 -0.000192797 -0.000211576 33 6 -0.000213159 -0.000062776 -0.000046228 34 1 -0.000118443 0.000272888 0.000436348 35 1 0.000100051 0.000367287 0.000118664 36 1 -0.000033515 0.000091303 0.000033823 37 35 -0.000052890 -0.000051088 0.000369875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120600 RMS 0.000275250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005752097 RMS 0.000526832 Search for a saddle point. Step number 47 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 17 18 19 20 21 24 25 28 30 31 32 35 36 38 41 42 43 44 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03848 0.00075 0.00223 0.00275 0.00302 Eigenvalues --- 0.00329 0.00342 0.00461 0.00495 0.00566 Eigenvalues --- 0.00886 0.01190 0.01460 0.01744 0.02451 Eigenvalues --- 0.02925 0.03399 0.03471 0.03763 0.03995 Eigenvalues --- 0.04191 0.04255 0.04344 0.04372 0.04417 Eigenvalues --- 0.04531 0.04557 0.04575 0.04693 0.04711 Eigenvalues --- 0.04740 0.04776 0.04900 0.04907 0.04940 Eigenvalues --- 0.05419 0.05644 0.05851 0.06197 0.06739 Eigenvalues --- 0.06810 0.07102 0.07252 0.07729 0.08144 Eigenvalues --- 0.08573 0.09475 0.09749 0.10359 0.11044 Eigenvalues --- 0.11523 0.11593 0.11951 0.11959 0.12214 Eigenvalues --- 0.12417 0.12892 0.13193 0.13371 0.13803 Eigenvalues --- 0.13964 0.14326 0.14384 0.14795 0.15155 Eigenvalues --- 0.17044 0.17590 0.17990 0.19399 0.20023 Eigenvalues --- 0.22419 0.24213 0.24420 0.24986 0.25928 Eigenvalues --- 0.27547 0.31646 0.32686 0.32746 0.32831 Eigenvalues --- 0.33011 0.33039 0.33106 0.33260 0.33331 Eigenvalues --- 0.33406 0.33753 0.33919 0.34006 0.34036 Eigenvalues --- 0.34175 0.34226 0.34249 0.34357 0.34682 Eigenvalues --- 0.34805 0.34817 0.35193 0.35240 0.35414 Eigenvalues --- 0.35498 0.36416 0.39013 0.39551 0.40517 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 D20 1 0.71168 -0.45077 -0.39530 0.11712 -0.11698 A70 A44 D26 D22 A18 1 -0.09254 0.08531 -0.08315 0.08293 0.07430 RFO step: Lambda0=3.089329014D-07 Lambda=-8.09412247D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08852521 RMS(Int)= 0.00273639 Iteration 2 RMS(Cart)= 0.00418821 RMS(Int)= 0.00019678 Iteration 3 RMS(Cart)= 0.00001061 RMS(Int)= 0.00019671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85831 0.00018 0.00000 -0.00021 -0.00025 2.85806 R2 2.89079 0.00123 0.00000 0.00354 0.00339 2.89418 R3 2.08196 0.00039 0.00000 0.00126 0.00126 2.08322 R4 2.07418 -0.00009 0.00000 0.00020 0.00020 2.07438 R5 2.72352 -0.00019 0.00000 -0.00115 -0.00115 2.72236 R6 2.05809 -0.00019 0.00000 -0.00022 -0.00022 2.05787 R7 4.44085 0.00020 0.00000 0.00599 0.00607 4.44692 R8 2.06649 0.00003 0.00000 -0.00001 -0.00001 2.06649 R9 2.07142 -0.00001 0.00000 -0.00006 -0.00006 2.07137 R10 2.40161 0.00009 0.00000 0.00062 0.00062 2.40223 R11 2.07976 -0.00017 0.00000 -0.00029 -0.00029 2.07948 R12 2.89801 -0.00002 0.00000 0.00023 0.00023 2.89824 R13 2.07213 0.00022 0.00000 0.00052 0.00043 2.07256 R14 2.07984 -0.00004 0.00000 -0.00027 -0.00027 2.07956 R15 2.07953 0.00000 0.00000 0.00006 0.00006 2.07959 R16 2.89882 -0.00003 0.00000 0.00019 0.00019 2.89900 R17 2.07775 -0.00001 0.00000 -0.00006 -0.00006 2.07770 R18 2.89560 0.00007 0.00000 -0.00002 -0.00002 2.89558 R19 2.07747 -0.00002 0.00000 0.00005 0.00005 2.07751 R20 2.07345 -0.00003 0.00000 0.00000 0.00000 2.07345 R21 2.07364 -0.00003 0.00000 -0.00017 -0.00017 2.07347 R22 2.07178 -0.00000 0.00000 0.00001 0.00001 2.07179 R23 5.39964 0.00034 0.00000 0.01192 0.01199 5.41162 R24 2.69143 -0.00024 0.00000 -0.00733 -0.00733 2.68410 R25 2.62397 0.00061 0.00000 -0.00243 -0.00243 2.62154 R26 2.93295 -0.00011 0.00000 0.00004 0.00004 2.93299 R27 2.92636 0.00022 0.00000 0.00120 0.00120 2.92756 R28 2.93322 0.00048 0.00000 0.00027 0.00027 2.93350 R29 2.07805 0.00000 0.00000 0.00001 0.00001 2.07805 R30 2.07303 0.00015 0.00000 0.00099 0.00099 2.07402 R31 2.07431 -0.00022 0.00000 -0.00050 -0.00050 2.07381 R32 2.07418 -0.00004 0.00000 -0.00017 -0.00017 2.07401 R33 2.07759 0.00004 0.00000 0.00028 0.00028 2.07788 R34 2.07253 0.00060 0.00000 0.00152 0.00152 2.07405 R35 2.07470 -0.00031 0.00000 -0.00094 -0.00094 2.07376 R36 2.07287 -0.00021 0.00000 0.00029 0.00029 2.07316 R37 2.07744 0.00010 0.00000 0.00032 0.00032 2.07777 A1 2.02216 -0.00009 0.00000 0.00765 0.00687 2.02903 A2 1.81530 0.00001 0.00000 -0.00443 -0.00427 1.81103 A3 1.91504 -0.00017 0.00000 -0.00400 -0.00368 1.91136 A4 1.91124 0.00024 0.00000 0.00236 0.00278 1.91402 A5 1.93173 0.00002 0.00000 -0.00060 -0.00055 1.93117 A6 1.85825 0.00000 0.00000 -0.00184 -0.00196 1.85629 A7 2.05045 0.00038 0.00000 0.00011 0.00026 2.05071 A8 1.98827 -0.00028 0.00000 -0.00109 -0.00116 1.98711 A9 1.80605 -0.00001 0.00000 0.00817 0.00784 1.81389 A10 2.00719 -0.00002 0.00000 0.00123 0.00119 2.00838 A11 1.94072 -0.00021 0.00000 -0.00588 -0.00551 1.93521 A12 1.60467 0.00004 0.00000 -0.00285 -0.00300 1.60166 A13 1.99636 0.00003 0.00000 0.00242 0.00234 1.99870 A14 1.99156 -0.00006 0.00000 -0.00141 -0.00149 1.99008 A15 1.81190 0.00015 0.00000 -0.00021 -0.00026 1.81165 A16 1.93499 -0.00001 0.00000 -0.00118 -0.00107 1.93393 A17 1.89868 0.00015 0.00000 0.00443 0.00446 1.90314 A18 1.81428 -0.00026 0.00000 -0.00422 -0.00417 1.81011 A19 1.90288 -0.00009 0.00000 0.00076 0.00086 1.90373 A20 1.97135 0.00031 0.00000 0.00008 0.00052 1.97187 A21 1.89549 0.00025 0.00000 0.00860 0.00770 1.90319 A22 1.90405 0.00010 0.00000 0.00238 0.00216 1.90620 A23 1.86229 -0.00010 0.00000 -0.00437 -0.00415 1.85815 A24 1.92452 -0.00048 0.00000 -0.00765 -0.00732 1.91720 A25 1.90995 0.00018 0.00000 0.00204 0.00204 1.91199 A26 1.90537 0.00026 0.00000 0.00137 0.00137 1.90674 A27 1.98289 -0.00056 0.00000 -0.00348 -0.00348 1.97941 A28 1.85045 -0.00010 0.00000 0.00006 0.00006 1.85050 A29 1.90545 0.00016 0.00000 0.00034 0.00034 1.90578 A30 1.90507 0.00009 0.00000 -0.00010 -0.00010 1.90497 A31 1.90605 -0.00008 0.00000 -0.00038 -0.00038 1.90568 A32 1.97538 0.00026 0.00000 0.00160 0.00160 1.97698 A33 1.90628 -0.00014 0.00000 -0.00116 -0.00116 1.90511 A34 1.90939 -0.00004 0.00000 0.00054 0.00054 1.90992 A35 1.85150 0.00003 0.00000 -0.00034 -0.00034 1.85116 A36 1.91113 -0.00003 0.00000 -0.00038 -0.00038 1.91076 A37 1.93918 0.00006 0.00000 0.00066 0.00066 1.93984 A38 1.93952 0.00001 0.00000 0.00003 0.00003 1.93954 A39 1.94594 -0.00002 0.00000 -0.00036 -0.00036 1.94559 A40 1.87630 -0.00001 0.00000 0.00014 0.00014 1.87644 A41 1.88030 -0.00004 0.00000 -0.00052 -0.00052 1.87977 A42 1.87958 -0.00001 0.00000 0.00004 0.00004 1.87961 A43 2.02092 -0.00027 0.00000 -0.01555 -0.01716 2.00376 A44 1.92970 0.00575 0.00000 0.06053 0.06053 1.99023 A45 1.93327 0.00063 0.00000 0.00382 0.00381 1.93708 A46 1.89976 -0.00106 0.00000 -0.00675 -0.00675 1.89301 A47 1.94615 0.00071 0.00000 0.00552 0.00553 1.95168 A48 1.89610 -0.00001 0.00000 -0.00192 -0.00191 1.89419 A49 1.90160 -0.00089 0.00000 -0.00577 -0.00577 1.89584 A50 1.88573 0.00062 0.00000 0.00498 0.00497 1.89070 A51 1.97578 -0.00005 0.00000 -0.00148 -0.00148 1.97429 A52 1.92356 0.00004 0.00000 -0.00016 -0.00016 1.92339 A53 1.90918 0.00024 0.00000 0.00371 0.00371 1.91288 A54 1.88347 -0.00002 0.00000 -0.00042 -0.00042 1.88305 A55 1.89146 -0.00021 0.00000 -0.00291 -0.00291 1.88855 A56 1.87757 -0.00001 0.00000 0.00131 0.00130 1.87888 A57 1.91810 -0.00011 0.00000 -0.00258 -0.00258 1.91552 A58 1.96817 0.00003 0.00000 0.00271 0.00271 1.97088 A59 1.91937 -0.00010 0.00000 -0.00183 -0.00183 1.91753 A60 1.88898 0.00005 0.00000 0.00041 0.00041 1.88939 A61 1.87911 0.00001 0.00000 -0.00058 -0.00059 1.87852 A62 1.88763 0.00013 0.00000 0.00183 0.00183 1.88947 A63 1.90908 0.00061 0.00000 0.00598 0.00598 1.91505 A64 1.92978 0.00001 0.00000 -0.00179 -0.00179 1.92799 A65 1.97153 -0.00017 0.00000 -0.00197 -0.00198 1.96955 A66 1.87926 -0.00008 0.00000 0.00138 0.00137 1.88064 A67 1.88878 -0.00027 0.00000 -0.00185 -0.00185 1.88693 A68 1.88271 -0.00011 0.00000 -0.00169 -0.00170 1.88101 A69 1.11191 0.00031 0.00000 0.01548 0.01465 1.12656 A70 3.08547 -0.00086 0.00000 -0.01489 -0.01493 3.07054 A71 3.27271 0.00272 0.00000 0.03927 0.03923 3.31194 D1 -2.96905 -0.00041 0.00000 -0.03632 -0.03657 -3.00561 D2 -0.54728 -0.00032 0.00000 -0.03552 -0.03572 -0.58301 D3 1.16843 -0.00036 0.00000 -0.03515 -0.03571 1.13271 D4 -0.87074 -0.00015 0.00000 -0.03213 -0.03219 -0.90293 D5 1.55102 -0.00006 0.00000 -0.03133 -0.03135 1.51967 D6 -3.01645 -0.00010 0.00000 -0.03096 -0.03134 -3.04779 D7 1.11142 -0.00021 0.00000 -0.03816 -0.03811 1.07331 D8 -2.75000 -0.00012 0.00000 -0.03736 -0.03727 -2.78727 D9 -1.03429 -0.00017 0.00000 -0.03699 -0.03726 -1.07155 D10 1.07145 -0.00005 0.00000 -0.05099 -0.05106 1.02039 D11 -3.09199 0.00021 0.00000 -0.04738 -0.04736 -3.13935 D12 -0.95142 -0.00002 0.00000 -0.05092 -0.05082 -1.00224 D13 -0.97409 -0.00019 0.00000 -0.05197 -0.05206 -1.02615 D14 1.14566 0.00008 0.00000 -0.04836 -0.04836 1.09729 D15 -2.99696 -0.00015 0.00000 -0.05189 -0.05182 -3.04878 D16 -3.01748 -0.00035 0.00000 -0.05080 -0.05102 -3.06850 D17 -0.89774 -0.00008 0.00000 -0.04719 -0.04732 -0.94506 D18 1.24283 -0.00031 0.00000 -0.05072 -0.05078 1.19205 D19 -3.13962 -0.00011 0.00000 0.00073 0.00074 -3.13888 D20 -0.88562 -0.00015 0.00000 -0.00003 -0.00000 -0.88562 D21 1.07717 -0.00040 0.00000 -0.00579 -0.00576 1.07141 D22 0.72940 -0.00009 0.00000 0.00086 0.00084 0.73024 D23 2.98341 -0.00013 0.00000 0.00010 0.00010 2.98351 D24 -1.33699 -0.00038 0.00000 -0.00566 -0.00566 -1.34265 D25 -1.06416 -0.00002 0.00000 0.00703 0.00700 -1.05717 D26 1.18985 -0.00006 0.00000 0.00627 0.00625 1.19610 D27 -3.13056 -0.00031 0.00000 0.00051 0.00050 -3.13006 D28 -0.60975 0.00004 0.00000 0.04320 0.04336 -0.56639 D29 -2.82645 -0.00029 0.00000 0.04111 0.04110 -2.78535 D30 1.40034 -0.00024 0.00000 0.04249 0.04247 1.44281 D31 1.65899 0.00037 0.00000 -0.02118 -0.02117 1.63782 D32 -0.50244 -0.00050 0.00000 -0.03584 -0.03602 -0.53846 D33 -2.56288 -0.00022 0.00000 -0.03147 -0.03129 -2.59418 D34 -0.99509 -0.00004 0.00000 -0.00582 -0.00612 -1.00121 D35 1.02299 0.00009 0.00000 -0.00385 -0.00415 1.01884 D36 -3.12957 0.00001 0.00000 -0.00535 -0.00565 -3.13522 D37 1.12399 0.00012 0.00000 -0.00312 -0.00315 1.12084 D38 -3.14112 0.00025 0.00000 -0.00115 -0.00118 3.14089 D39 -1.01049 0.00017 0.00000 -0.00265 -0.00268 -1.01317 D40 -3.11938 -0.00023 0.00000 -0.01141 -0.01109 -3.13047 D41 -1.10131 -0.00010 0.00000 -0.00944 -0.00912 -1.11042 D42 1.02932 -0.00018 0.00000 -0.01095 -0.01062 1.01870 D43 0.23807 0.00017 0.00000 0.08249 0.08231 0.32038 D44 -1.81087 0.00020 0.00000 0.07953 0.07958 -1.73128 D45 2.40673 0.00041 0.00000 0.08337 0.08331 2.49003 D46 0.98837 -0.00000 0.00000 0.02859 0.02859 1.01697 D47 3.11992 0.00006 0.00000 0.03010 0.03010 -3.13317 D48 -1.02931 0.00009 0.00000 0.02986 0.02986 -0.99946 D49 -1.14860 0.00003 0.00000 0.02811 0.02811 -1.12049 D50 0.98295 0.00009 0.00000 0.02961 0.02961 1.01256 D51 3.11690 0.00012 0.00000 0.02937 0.02937 -3.13691 D52 3.11916 0.00001 0.00000 0.02791 0.02791 -3.13612 D53 -1.03248 0.00007 0.00000 0.02941 0.02941 -1.00307 D54 1.10148 0.00010 0.00000 0.02917 0.02917 1.13065 D55 -1.07298 0.00003 0.00000 0.02187 0.02187 -1.05111 D56 1.01540 0.00006 0.00000 0.02250 0.02250 1.03790 D57 3.11246 0.00005 0.00000 0.02233 0.02233 3.13479 D58 1.05670 0.00007 0.00000 0.02286 0.02286 1.07957 D59 -3.13810 0.00010 0.00000 0.02350 0.02350 -3.11460 D60 -1.04104 0.00008 0.00000 0.02332 0.02332 -1.01772 D61 3.07896 0.00006 0.00000 0.02254 0.02254 3.10150 D62 -1.11584 0.00009 0.00000 0.02318 0.02318 -1.09266 D63 0.98122 0.00007 0.00000 0.02300 0.02300 1.00422 D64 0.25339 -0.00026 0.00000 -0.08640 -0.08567 0.16772 D65 1.16330 -0.00011 0.00000 0.00634 0.00635 1.16965 D66 -3.03628 -0.00041 0.00000 0.00206 0.00206 -3.03422 D67 -0.95763 0.00010 0.00000 0.00725 0.00723 -0.95039 D68 3.05831 -0.00049 0.00000 0.01405 0.01404 3.07236 D69 -1.11370 -0.00051 0.00000 0.01237 0.01237 -1.10133 D70 0.94719 -0.00035 0.00000 0.01612 0.01612 0.96331 D71 0.97251 0.00044 0.00000 0.02123 0.02124 0.99374 D72 3.08367 0.00042 0.00000 0.01956 0.01956 3.10324 D73 -1.13862 0.00058 0.00000 0.02330 0.02331 -1.11531 D74 -1.07794 0.00021 0.00000 0.01958 0.01958 -1.05836 D75 1.03323 0.00019 0.00000 0.01791 0.01790 1.05113 D76 3.09412 0.00035 0.00000 0.02165 0.02165 3.11578 D77 1.04317 0.00009 0.00000 -0.01064 -0.01064 1.03252 D78 -3.13084 0.00009 0.00000 -0.01012 -0.01013 -3.14097 D79 -1.02249 0.00020 0.00000 -0.00724 -0.00726 -1.02975 D80 -3.13339 0.00021 0.00000 -0.01116 -0.01115 3.13864 D81 -1.02422 0.00022 0.00000 -0.01064 -0.01064 -1.03485 D82 1.08413 0.00033 0.00000 -0.00777 -0.00777 1.07637 D83 -1.07286 -0.00051 0.00000 -0.01632 -0.01631 -1.08917 D84 1.03632 -0.00051 0.00000 -0.01579 -0.01579 1.02052 D85 -3.13852 -0.00040 0.00000 -0.01292 -0.01292 3.13174 D86 -0.99082 0.00031 0.00000 -0.00047 -0.00049 -0.99131 D87 1.07581 0.00059 0.00000 0.00383 0.00381 1.07962 D88 -3.09564 0.00034 0.00000 -0.00100 -0.00101 -3.09665 D89 -3.13002 -0.00034 0.00000 -0.00496 -0.00496 -3.13499 D90 -1.06340 -0.00006 0.00000 -0.00066 -0.00066 -1.06406 D91 1.04834 -0.00031 0.00000 -0.00549 -0.00549 1.04285 D92 1.09616 -0.00018 0.00000 -0.00229 -0.00229 1.09388 D93 -3.12040 0.00010 0.00000 0.00200 0.00201 -3.11838 D94 -1.00866 -0.00015 0.00000 -0.00283 -0.00281 -1.01147 Item Value Threshold Converged? Maximum Force 0.005752 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.309740 0.001800 NO RMS Displacement 0.089064 0.001200 NO Predicted change in Energy=-4.425241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051745 -0.281857 0.176308 2 6 0 0.175723 -0.101440 1.672802 3 6 0 1.492678 0.132914 2.207662 4 1 0 1.526388 0.253632 3.293993 5 1 0 2.245488 -0.589967 1.872700 6 1 0 -0.614841 0.506585 2.110049 7 6 0 -1.372696 -0.344269 -0.382866 8 1 0 -1.903810 0.582477 -0.118356 9 6 0 -1.410903 -0.531243 -1.904629 10 1 0 -0.857138 0.286473 -2.390111 11 1 0 -0.879252 -1.457567 -2.169782 12 6 0 -2.833357 -0.586188 -2.476491 13 1 0 -3.363313 0.341454 -2.216758 14 6 0 -2.867945 -0.784799 -3.995445 15 1 0 -2.356470 0.036006 -4.513681 16 1 0 -2.369398 -1.718780 -4.283638 17 1 0 -3.896961 -0.826608 -4.371416 18 1 0 -3.387487 -1.400179 -1.987638 19 1 0 -1.913752 -1.163134 0.106610 20 1 0 0.574772 0.595721 -0.237905 21 1 0 0.629081 -1.161698 -0.136004 22 1 0 1.853991 1.220743 1.658075 23 8 0 2.327268 2.289872 0.851596 24 6 0 2.131466 3.545978 1.406889 25 6 0 3.002023 3.733649 2.678043 26 1 0 2.926546 4.742993 3.107902 27 1 0 2.703349 3.014573 3.451531 28 1 0 4.054897 3.542467 2.434690 29 6 0 2.546591 4.613583 0.363866 30 1 0 1.944232 4.496946 -0.546135 31 1 0 2.420652 5.642455 0.730750 32 1 0 3.599156 4.474026 0.085963 33 6 0 0.644792 3.784612 1.784527 34 1 0 0.011368 3.649598 0.898635 35 1 0 0.320199 3.059847 2.541438 36 1 0 0.462448 4.792318 2.184768 37 35 0 -0.750924 -2.074264 2.559873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512421 0.000000 3 C 2.524821 1.440613 0.000000 4 H 3.490169 2.139774 1.093537 0.000000 5 H 2.790195 2.136011 1.096120 1.802452 0.000000 6 H 2.192107 1.088977 2.142614 2.459791 3.072498 7 C 1.531535 2.585021 3.892159 4.720324 4.270737 8 H 2.158261 2.828506 4.141086 4.849589 4.749273 9 C 2.555744 3.937020 5.077679 6.022406 5.257458 10 H 2.781290 4.210053 5.165727 6.163709 5.344717 11 H 2.784454 4.209217 5.226633 6.210325 5.182508 12 C 3.931129 5.148415 6.416617 7.280876 6.686565 13 H 4.216384 5.277273 6.572642 7.367853 7.003560 14 C 5.116743 6.469925 7.637786 8.574638 7.785903 15 H 5.281716 6.686065 7.746081 8.722598 7.896564 16 H 5.274258 6.676272 7.776977 8.745744 7.776368 17 H 6.047381 7.324288 8.558805 9.451884 8.762115 18 H 4.214454 5.270864 6.615657 7.401140 6.876704 19 H 2.155153 2.818875 4.206890 4.899102 4.554873 20 H 1.102395 2.072698 2.652836 3.673812 2.941394 21 H 1.097714 2.145101 2.813288 3.817486 2.640936 22 H 2.775164 2.136579 1.271206 1.928433 1.864940 23 O 3.499688 3.319925 2.681030 3.279174 3.056602 24 C 4.526797 4.147204 3.563466 3.842762 4.163654 25 C 5.575582 4.868921 3.932515 3.829805 4.462575 26 H 6.489056 5.752831 4.911134 4.706318 5.516341 27 H 5.350191 4.388884 3.364059 3.005470 3.961697 28 H 5.979212 5.376479 4.271014 4.236531 4.546076 29 C 5.497706 5.437442 4.958499 5.351227 5.426249 30 H 5.190413 5.403375 5.179968 5.738195 5.640762 31 H 6.404421 6.238550 5.779052 6.034014 6.338597 32 H 5.933862 5.930670 5.271063 5.692060 5.537948 33 C 4.412963 3.915853 3.772644 3.939989 4.659070 34 H 3.997465 3.833619 4.034215 4.423303 4.890194 35 H 4.102791 3.281636 3.170654 3.145802 4.180321 36 H 5.472645 4.928812 4.771996 4.791870 5.678521 37 Br 3.088427 2.353211 3.166929 3.338291 3.413770 6 7 8 9 10 6 H 0.000000 7 C 2.740970 0.000000 8 H 2.575458 1.100412 0.000000 9 C 4.222374 1.533683 2.161966 0.000000 10 H 4.512050 2.166257 2.518732 1.100458 0.000000 11 H 4.716435 2.162404 3.069177 1.100471 1.758042 12 C 5.210788 2.564240 2.791172 1.534086 2.162045 13 H 5.128608 2.792120 2.567398 2.161233 2.512764 14 C 6.634848 3.934536 4.222656 2.561011 2.787125 15 H 6.865021 4.263339 4.452237 2.832494 2.611566 16 H 6.993565 4.254259 4.781436 2.826419 3.145380 17 H 7.386413 4.744797 4.903742 3.514649 3.795397 18 H 5.302297 2.783815 3.102650 2.160746 3.067482 19 H 2.913572 1.096754 1.760076 2.167309 3.074315 20 H 2.633631 2.167309 2.481499 2.826822 2.603458 21 H 3.061905 2.176290 3.075385 2.772552 3.063829 22 H 2.609489 4.126283 4.205254 5.140219 4.960937 23 O 3.663308 4.706626 4.664550 5.434095 4.966158 24 C 4.156266 5.533208 5.233752 6.335476 5.828665 25 C 4.880396 6.718388 6.466601 7.659249 7.243089 26 H 5.611086 7.519918 7.144996 8.470920 8.025272 27 H 4.370351 6.526757 6.315465 7.628127 7.365079 28 H 5.579286 7.245971 7.126414 8.080828 7.616318 29 C 5.469117 6.363860 6.023987 6.875832 6.155781 30 H 5.433889 5.870778 5.505769 6.195573 5.382937 31 H 6.123222 7.174294 6.710092 7.729203 7.012149 32 H 6.131499 6.939386 6.743036 7.356349 6.597356 33 C 3.526769 5.080896 4.513314 6.038406 5.649812 34 H 3.426104 4.416882 3.756249 5.230734 4.783384 35 H 2.753096 4.796399 4.261229 5.971612 5.779092 36 H 4.419688 6.028683 5.350357 6.969427 6.555415 37 Br 2.623289 3.469754 3.944658 4.769514 5.485135 11 12 13 14 15 11 H 0.000000 12 C 2.161458 0.000000 13 H 3.067449 1.099470 0.000000 14 C 2.782187 1.532274 2.162768 0.000000 15 H 3.147506 2.182817 2.526438 1.097223 0.000000 16 H 2.599453 2.182614 3.082925 1.097235 1.769848 17 H 3.788386 2.186274 2.508326 1.096346 1.771286 18 H 2.515495 1.099372 1.756805 2.163309 3.083265 19 H 2.517706 2.801956 3.124588 4.228532 4.793853 20 H 3.172117 4.245412 4.414638 5.279891 5.214185 21 H 2.549286 4.218717 4.746389 5.221737 5.432501 22 H 5.412620 6.506218 6.558029 7.634211 7.564533 23 O 5.783926 6.780851 6.752321 7.741942 7.470175 24 C 6.847807 7.536903 7.320682 8.540197 8.216728 25 C 8.094098 8.904037 8.716855 9.970374 9.700871 26 H 8.988047 9.631308 9.342798 10.704679 10.399736 27 H 8.027093 8.874798 8.722353 10.046492 9.895364 28 H 8.399246 9.413477 9.322676 10.392190 10.083688 29 C 7.417185 8.003068 7.735481 8.801325 8.293653 30 H 6.787084 7.238086 6.944719 7.934206 7.357815 31 H 8.349417 8.757112 8.381090 9.571614 9.041970 32 H 7.767131 8.576081 8.417639 9.280978 8.736259 33 C 6.740898 7.025503 6.628010 8.162531 7.920040 34 H 6.024244 6.117665 5.660208 7.204606 6.925162 35 H 6.636362 6.958311 6.602904 8.226567 8.129137 36 H 7.734554 7.843341 7.336216 8.966091 8.685506 37 Br 4.771417 5.649412 5.956212 7.008330 7.554216 16 17 18 19 20 16 H 0.000000 17 H 1.771193 0.000000 18 H 2.531725 2.504186 0.000000 19 H 4.448667 4.909082 2.571762 0.000000 20 H 5.512986 6.253426 4.769139 3.066760 0.000000 21 H 5.148212 6.207741 4.429248 2.554381 1.761209 22 H 7.860138 8.580201 6.901706 4.720784 2.371032 23 O 8.031102 8.702490 7.371306 5.519467 2.669907 24 C 8.964238 9.426041 8.151449 6.342732 3.719228 25 C 10.346311 10.866775 9.431363 7.399703 4.923504 26 H 11.155106 11.555124 10.176939 8.204790 5.824528 27 H 10.390873 10.932395 9.282935 7.068193 4.898328 28 H 10.681209 11.342131 9.968742 7.949051 5.285579 29 C 9.266341 9.671501 8.769731 7.302829 4.515906 30 H 8.438696 8.780235 8.079681 6.880889 4.146080 31 H 10.113183 10.382346 9.524852 8.092754 5.460319 32 H 9.647171 10.205720 9.360518 7.884806 4.928797 33 C 8.728991 8.932329 7.574335 5.817366 3.776792 34 H 7.832208 7.942600 6.736693 5.243642 3.306858 35 H 8.755048 8.982010 7.358756 5.362135 3.723099 36 H 9.604896 9.672658 8.401071 6.740362 4.846998 37 Br 7.041269 7.713427 5.299595 2.863708 4.088258 21 22 23 24 25 21 H 0.000000 22 H 3.224152 0.000000 23 O 3.971465 1.420365 0.000000 24 C 5.176862 2.355165 1.387260 0.000000 25 C 6.124879 2.944997 2.423983 1.552070 0.000000 26 H 7.118051 3.957097 3.386422 2.226756 1.099659 27 H 5.883386 2.675017 2.725122 2.188607 1.097524 28 H 6.361907 3.292039 2.657044 2.180820 1.097413 29 C 6.105784 3.696760 2.384453 1.549196 2.517364 30 H 5.823924 3.949708 2.640368 2.180299 3.478055 31 H 7.089252 4.553304 3.356060 2.221713 2.788097 32 H 6.374324 4.012604 2.640913 2.181796 2.761088 33 C 5.306097 2.837530 2.436254 1.552339 2.521409 34 H 4.959901 3.141870 2.685975 2.182631 3.481002 35 H 5.008547 2.552479 2.734366 2.191852 2.768547 36 H 6.392500 3.869101 3.393691 2.223529 2.795271 37 Br 3.163058 4.296032 5.607064 6.420643 6.915955 26 27 28 29 30 26 H 0.000000 27 H 1.776326 0.000000 28 H 1.779790 1.771813 0.000000 29 C 2.773238 3.480673 2.776795 0.000000 30 H 3.791763 4.330707 3.775083 1.097516 0.000000 31 H 2.591488 3.793195 3.159765 1.099565 1.780338 32 H 3.107549 3.776178 2.567493 1.097542 1.771679 33 C 2.806460 2.758536 3.479966 2.514421 2.761875 34 H 3.817674 3.763947 4.326785 2.764526 2.557602 35 H 3.153872 2.551416 3.767266 3.480337 3.773043 36 H 2.631803 3.128371 3.811861 2.773317 3.121020 37 Br 7.765250 6.214766 7.393190 7.773246 7.751900 31 32 33 34 35 31 H 0.000000 32 H 1.780407 0.000000 33 C 2.777716 3.476878 0.000000 34 H 3.131185 3.769927 1.097387 0.000000 35 H 3.789507 4.333685 1.097069 1.772564 0.000000 36 H 2.582918 3.787510 1.099507 1.778601 1.774516 37 Br 8.541214 8.241573 6.072529 6.008610 5.244686 36 37 36 H 0.000000 37 Br 6.983045 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.727154 0.160181 -0.594783 2 6 0 0.009554 -1.028182 -0.018179 3 6 0 1.163902 -1.506849 -0.734925 4 1 0 1.657332 -2.368537 -0.276837 5 1 0 0.985440 -1.682263 -1.802098 6 1 0 0.119846 -0.994847 1.064685 7 6 0 -1.832795 0.760700 0.278449 8 1 0 -1.400143 1.076876 1.239569 9 6 0 -2.531272 1.957496 -0.378811 10 1 0 -1.787002 2.731500 -0.619616 11 1 0 -2.963528 1.642025 -1.340408 12 6 0 -3.634917 2.572422 0.491394 13 1 0 -3.202629 2.892981 1.450144 14 6 0 -4.338489 3.760393 -0.173119 15 1 0 -3.629279 4.568478 -0.392019 16 1 0 -4.804437 3.464168 -1.121311 17 1 0 -5.124901 4.172201 0.470266 18 1 0 -4.375555 1.797536 0.735576 19 1 0 -2.568771 -0.018703 0.510265 20 1 0 0.066531 0.908292 -0.754994 21 1 0 -1.115475 -0.096302 -1.588966 22 1 0 1.961179 -0.516833 -0.721493 23 8 0 2.721357 0.668673 -0.906272 24 6 0 3.695011 0.871942 0.060770 25 6 0 4.808359 -0.205063 -0.036385 26 1 0 5.634449 -0.037014 0.669720 27 1 0 4.391298 -1.200414 0.163352 28 1 0 5.222653 -0.215638 -1.052537 29 6 0 4.334628 2.263603 -0.171990 30 1 0 3.562832 3.041480 -0.110502 31 1 0 5.121646 2.500788 0.558344 32 1 0 4.773178 2.309135 -1.177077 33 6 0 3.099847 0.841791 1.494167 34 1 0 2.304761 1.593168 1.580939 35 1 0 2.657145 -0.139572 1.705121 36 1 0 3.849550 1.046022 2.272081 37 35 0 -1.639629 -2.700415 0.128241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4267384 0.2498206 0.1667870 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.4721978765 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999913 0.003161 0.000255 0.012789 Ang= 1.51 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21999792. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 1007. Iteration 1 A*A^-1 deviation from orthogonality is 7.04D-15 for 1853 1007. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1007. Iteration 1 A^-1*A deviation from orthogonality is 7.03D-15 for 2008 1978. Error on total polarization charges = 0.01067 SCF Done: E(RB3LYP) = -3080.64489840 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0068 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 -0.000038211 -0.000021233 -0.000019228 2 6 -0.000054716 0.000095693 0.000034639 3 6 0.000051597 0.000060758 0.000020681 4 1 -0.000019449 -0.000032489 -0.000028235 5 1 -0.000001043 -0.000008161 0.000001625 6 1 0.000024576 0.000013101 0.000044535 7 6 -0.000052204 0.000071582 0.000080076 8 1 -0.000036308 -0.000046216 0.000111368 9 6 0.000000734 0.000170034 -0.000048142 10 1 0.000031412 -0.000021761 -0.000001382 11 1 -0.000024305 -0.000013736 0.000001894 12 6 0.000005407 0.000038862 -0.000000359 13 1 -0.000034360 -0.000021432 0.000005940 14 6 0.000004151 0.000006400 0.000000737 15 1 0.000025416 -0.000011653 0.000003610 16 1 -0.000023615 -0.000015314 -0.000001405 17 1 -0.000000396 0.000033200 -0.000006620 18 1 0.000026601 -0.000020324 0.000002878 19 1 0.000172645 -0.000186318 -0.000138822 20 1 0.000059664 -0.000095071 -0.000081649 21 1 0.000040019 -0.000028028 0.000065092 22 1 -0.000077959 0.000094827 -0.000070675 23 8 0.000120275 -0.000030243 0.000079660 24 6 -0.000009570 -0.000037916 -0.000016414 25 6 -0.000017582 0.000083058 0.000056559 26 1 -0.000068393 -0.000022388 0.000044034 27 1 0.000029848 -0.000071058 -0.000057845 28 1 0.000007926 -0.000061535 -0.000010401 29 6 0.000004282 0.000021124 -0.000015062 30 1 -0.000022958 0.000060811 0.000001922 31 1 0.000020068 -0.000010616 0.000009299 32 1 -0.000113947 0.000023790 0.000039514 33 6 0.000079960 0.000036145 -0.000085896 34 1 -0.000048538 -0.000023368 -0.000102582 35 1 -0.000018327 -0.000065065 0.000033840 36 1 -0.000002899 -0.000018404 0.000001482 37 35 -0.000039799 0.000052947 0.000045334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186318 RMS 0.000055660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000730423 RMS 0.000082233 Search for a saddle point. Step number 48 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 11 12 13 14 16 17 18 19 20 21 23 24 25 28 29 30 31 32 35 36 37 38 40 41 42 43 44 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03853 -0.00002 0.00192 0.00257 0.00270 Eigenvalues --- 0.00327 0.00368 0.00480 0.00596 0.00673 Eigenvalues --- 0.00919 0.01203 0.01452 0.01780 0.02448 Eigenvalues --- 0.02929 0.03400 0.03478 0.03759 0.03996 Eigenvalues --- 0.04192 0.04257 0.04344 0.04372 0.04421 Eigenvalues --- 0.04528 0.04559 0.04576 0.04693 0.04712 Eigenvalues --- 0.04741 0.04781 0.04900 0.04907 0.04940 Eigenvalues --- 0.05416 0.05651 0.05854 0.06212 0.06760 Eigenvalues --- 0.06810 0.07103 0.07255 0.07728 0.08161 Eigenvalues --- 0.08581 0.09634 0.09802 0.10371 0.11052 Eigenvalues --- 0.11547 0.11607 0.11953 0.11960 0.12229 Eigenvalues --- 0.12426 0.12925 0.13224 0.13373 0.13803 Eigenvalues --- 0.13961 0.14328 0.14388 0.14816 0.15156 Eigenvalues --- 0.17044 0.17595 0.18003 0.19391 0.20061 Eigenvalues --- 0.22422 0.24215 0.24430 0.24985 0.25931 Eigenvalues --- 0.27533 0.31653 0.32656 0.32745 0.32832 Eigenvalues --- 0.33011 0.33040 0.33106 0.33261 0.33332 Eigenvalues --- 0.33407 0.33752 0.33921 0.34011 0.34036 Eigenvalues --- 0.34178 0.34226 0.34250 0.34356 0.34682 Eigenvalues --- 0.34805 0.34817 0.35193 0.35239 0.35415 Eigenvalues --- 0.35498 0.36415 0.39017 0.39546 0.40565 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 D20 1 0.71169 -0.45167 -0.39531 0.11708 -0.11704 A70 A44 D22 D26 A18 1 -0.09177 0.08480 0.08360 -0.08133 0.07492 RFO step: Lambda0=3.201167809D-07 Lambda=-3.41615061D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12469502 RMS(Int)= 0.01903819 Iteration 2 RMS(Cart)= 0.05906520 RMS(Int)= 0.00298430 Iteration 3 RMS(Cart)= 0.00257999 RMS(Int)= 0.00272850 Iteration 4 RMS(Cart)= 0.00001004 RMS(Int)= 0.00272850 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00272850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85806 -0.00002 0.00000 -0.00221 -0.00098 2.85708 R2 2.89418 -0.00002 0.00000 -0.00014 -0.00300 2.89119 R3 2.08322 -0.00002 0.00000 0.00146 0.00146 2.08468 R4 2.07438 0.00002 0.00000 0.00065 0.00065 2.07503 R5 2.72236 -0.00007 0.00000 0.00201 0.00201 2.72438 R6 2.05787 0.00001 0.00000 -0.00014 -0.00014 2.05772 R7 4.44692 0.00000 0.00000 -0.01268 -0.01068 4.43625 R8 2.06649 -0.00003 0.00000 -0.00011 -0.00011 2.06637 R9 2.07137 0.00000 0.00000 0.00005 0.00005 2.07141 R10 2.40223 0.00000 0.00000 -0.00449 -0.00449 2.39774 R11 2.07948 0.00001 0.00000 0.00039 0.00039 2.07986 R12 2.89824 -0.00000 0.00000 0.00094 0.00094 2.89918 R13 2.07256 -0.00001 0.00000 -0.00022 -0.00190 2.07067 R14 2.07956 -0.00000 0.00000 -0.00041 -0.00041 2.07915 R15 2.07959 -0.00000 0.00000 0.00021 0.00021 2.07980 R16 2.89900 0.00002 0.00000 0.00017 0.00017 2.89917 R17 2.07770 0.00001 0.00000 -0.00003 -0.00003 2.07767 R18 2.89558 -0.00001 0.00000 0.00034 0.00034 2.89592 R19 2.07751 0.00000 0.00000 0.00009 0.00009 2.07760 R20 2.07345 -0.00000 0.00000 0.00001 0.00001 2.07346 R21 2.07347 -0.00000 0.00000 -0.00004 -0.00004 2.07344 R22 2.07179 0.00000 0.00000 -0.00003 -0.00003 2.07177 R23 5.41162 -0.00002 0.00000 0.07382 0.07370 5.48532 R24 2.68410 -0.00006 0.00000 0.00879 0.00879 2.69289 R25 2.62154 -0.00015 0.00000 0.00038 0.00038 2.62192 R26 2.93299 -0.00001 0.00000 0.00159 0.00159 2.93458 R27 2.92756 0.00002 0.00000 -0.00067 -0.00067 2.92689 R28 2.93350 -0.00008 0.00000 -0.00115 -0.00115 2.93235 R29 2.07805 -0.00000 0.00000 0.00007 0.00007 2.07813 R30 2.07402 -0.00000 0.00000 -0.00087 -0.00087 2.07315 R31 2.07381 0.00003 0.00000 0.00062 0.00062 2.07443 R32 2.07401 0.00000 0.00000 -0.00017 -0.00017 2.07383 R33 2.07788 -0.00002 0.00000 -0.00018 -0.00018 2.07770 R34 2.07405 -0.00011 0.00000 -0.00200 -0.00200 2.07205 R35 2.07376 0.00011 0.00000 0.00115 0.00115 2.07491 R36 2.07316 0.00007 0.00000 0.00039 0.00039 2.07355 R37 2.07777 -0.00002 0.00000 -0.00035 -0.00035 2.07742 A1 2.02903 -0.00008 0.00000 0.01622 0.00570 2.03473 A2 1.81103 0.00001 0.00000 -0.00525 -0.00399 1.80704 A3 1.91136 0.00003 0.00000 -0.00349 0.00196 1.91332 A4 1.91402 0.00001 0.00000 -0.00379 0.00254 1.91656 A5 1.93117 0.00007 0.00000 0.00023 -0.00008 1.93109 A6 1.85629 -0.00004 0.00000 -0.00617 -0.00764 1.84865 A7 2.05071 0.00000 0.00000 -0.00736 -0.00736 2.04336 A8 1.98711 0.00003 0.00000 0.00024 0.00007 1.98717 A9 1.81389 0.00003 0.00000 0.00987 0.00780 1.82169 A10 2.00838 -0.00005 0.00000 0.00110 0.00131 2.00969 A11 1.93521 -0.00001 0.00000 -0.00164 0.00314 1.93835 A12 1.60166 0.00000 0.00000 0.00118 -0.00204 1.59962 A13 1.99870 -0.00013 0.00000 -0.00137 -0.00125 1.99745 A14 1.99008 0.00010 0.00000 -0.00344 -0.00357 1.98650 A15 1.81165 -0.00002 0.00000 0.00831 0.00833 1.81997 A16 1.93393 0.00002 0.00000 -0.00229 -0.00232 1.93161 A17 1.90314 0.00005 0.00000 -0.00397 -0.00398 1.89916 A18 1.81011 -0.00000 0.00000 0.00399 0.00399 1.81409 A19 1.90373 -0.00001 0.00000 0.00084 -0.00010 1.90363 A20 1.97187 0.00005 0.00000 -0.00522 0.00407 1.97594 A21 1.90319 -0.00001 0.00000 0.00511 -0.00832 1.89487 A22 1.90620 -0.00005 0.00000 0.00332 0.00035 1.90655 A23 1.85815 0.00001 0.00000 -0.00486 -0.00058 1.85757 A24 1.91720 0.00002 0.00000 0.00080 0.00427 1.92147 A25 1.91199 0.00002 0.00000 -0.00094 -0.00094 1.91105 A26 1.90674 0.00003 0.00000 0.00064 0.00064 1.90737 A27 1.97941 -0.00010 0.00000 0.00076 0.00076 1.98018 A28 1.85050 -0.00002 0.00000 -0.00077 -0.00077 1.84973 A29 1.90578 0.00002 0.00000 0.00128 0.00128 1.90706 A30 1.90497 0.00004 0.00000 -0.00108 -0.00108 1.90390 A31 1.90568 -0.00001 0.00000 -0.00024 -0.00024 1.90543 A32 1.97698 0.00003 0.00000 -0.00031 -0.00031 1.97667 A33 1.90511 -0.00001 0.00000 0.00094 0.00094 1.90605 A34 1.90992 -0.00002 0.00000 0.00064 0.00064 1.91056 A35 1.85116 0.00000 0.00000 -0.00051 -0.00051 1.85064 A36 1.91076 -0.00000 0.00000 -0.00053 -0.00053 1.91023 A37 1.93984 -0.00001 0.00000 -0.00023 -0.00023 1.93961 A38 1.93954 0.00000 0.00000 0.00047 0.00047 1.94002 A39 1.94559 -0.00000 0.00000 0.00007 0.00007 1.94565 A40 1.87644 0.00000 0.00000 -0.00017 -0.00017 1.87628 A41 1.87977 0.00000 0.00000 -0.00008 -0.00008 1.87970 A42 1.87961 0.00000 0.00000 -0.00009 -0.00009 1.87953 A43 2.00376 0.00001 0.00000 -0.07890 -0.09767 1.90609 A44 1.99023 -0.00073 0.00000 -0.04075 -0.04075 1.94947 A45 1.93708 -0.00011 0.00000 -0.00677 -0.00678 1.93030 A46 1.89301 0.00018 0.00000 0.00770 0.00771 1.90072 A47 1.95168 -0.00011 0.00000 -0.00098 -0.00097 1.95071 A48 1.89419 0.00002 0.00000 0.00202 0.00202 1.89621 A49 1.89584 0.00013 0.00000 0.00368 0.00368 1.89952 A50 1.89070 -0.00011 0.00000 -0.00559 -0.00559 1.88511 A51 1.97429 0.00003 0.00000 0.00288 0.00288 1.97717 A52 1.92339 -0.00007 0.00000 -0.00502 -0.00503 1.91837 A53 1.91288 -0.00002 0.00000 -0.00049 -0.00050 1.91239 A54 1.88305 0.00003 0.00000 0.00124 0.00125 1.88429 A55 1.88855 0.00005 0.00000 0.00330 0.00329 1.89185 A56 1.87888 -0.00001 0.00000 -0.00198 -0.00200 1.87688 A57 1.91552 0.00006 0.00000 0.00354 0.00354 1.91906 A58 1.97088 -0.00001 0.00000 -0.00240 -0.00240 1.96848 A59 1.91753 -0.00001 0.00000 0.00083 0.00083 1.91836 A60 1.88939 -0.00003 0.00000 -0.00164 -0.00164 1.88776 A61 1.87852 -0.00000 0.00000 0.00121 0.00121 1.87973 A62 1.88947 -0.00001 0.00000 -0.00148 -0.00148 1.88799 A63 1.91505 -0.00004 0.00000 -0.00275 -0.00275 1.91230 A64 1.92799 -0.00001 0.00000 0.00205 0.00205 1.93003 A65 1.96955 0.00001 0.00000 0.00052 0.00052 1.97007 A66 1.88064 0.00001 0.00000 -0.00094 -0.00094 1.87970 A67 1.88693 0.00002 0.00000 0.00030 0.00030 1.88723 A68 1.88101 0.00001 0.00000 0.00078 0.00077 1.88178 A69 1.12656 -0.00003 0.00000 0.04371 0.03425 1.16081 A70 3.07054 0.00039 0.00000 0.03337 0.03337 3.10391 A71 3.31194 -0.00015 0.00000 -0.02433 -0.02427 3.28767 D1 -3.00561 0.00007 0.00000 -0.06456 -0.06844 -3.07405 D2 -0.58301 0.00002 0.00000 -0.07169 -0.07537 -0.65838 D3 1.13271 0.00005 0.00000 -0.06550 -0.07390 1.05881 D4 -0.90293 0.00004 0.00000 -0.06376 -0.06483 -0.96777 D5 1.51967 -0.00001 0.00000 -0.07089 -0.07176 1.44791 D6 -3.04779 0.00002 0.00000 -0.06471 -0.07029 -3.11808 D7 1.07331 0.00001 0.00000 -0.07484 -0.07467 0.99864 D8 -2.78727 -0.00004 0.00000 -0.08197 -0.08160 -2.86887 D9 -1.07155 -0.00001 0.00000 -0.07578 -0.08013 -1.15168 D10 1.02039 -0.00009 0.00000 -0.23260 -0.23534 0.78505 D11 -3.13935 -0.00013 0.00000 -0.23126 -0.23224 2.91159 D12 -1.00224 -0.00009 0.00000 -0.23009 -0.23004 -1.23228 D13 -1.02615 -0.00005 0.00000 -0.23364 -0.23583 -1.26198 D14 1.09729 -0.00010 0.00000 -0.23230 -0.23273 0.86456 D15 -3.04878 -0.00005 0.00000 -0.23113 -0.23052 3.00388 D16 -3.06850 -0.00005 0.00000 -0.22395 -0.22798 2.98670 D17 -0.94506 -0.00009 0.00000 -0.22261 -0.22488 -1.16994 D18 1.19205 -0.00005 0.00000 -0.22144 -0.22268 0.96937 D19 -3.13888 -0.00003 0.00000 -0.01546 -0.01578 3.12852 D20 -0.88562 -0.00004 0.00000 -0.02335 -0.02367 -0.90929 D21 1.07141 -0.00001 0.00000 -0.01534 -0.01572 1.05569 D22 0.73024 -0.00002 0.00000 -0.00785 -0.00821 0.72204 D23 2.98351 -0.00002 0.00000 -0.01574 -0.01610 2.96741 D24 -1.34265 0.00001 0.00000 -0.00773 -0.00814 -1.35080 D25 -1.05717 0.00001 0.00000 -0.00890 -0.00816 -1.06532 D26 1.19610 -0.00000 0.00000 -0.01678 -0.01605 1.18005 D27 -3.13006 0.00003 0.00000 -0.00877 -0.00809 -3.13816 D28 -0.56639 -0.00003 0.00000 0.13245 0.13241 -0.43398 D29 -2.78535 -0.00005 0.00000 0.13588 0.13433 -2.65102 D30 1.44281 0.00001 0.00000 0.13453 0.13307 1.57587 D31 1.63782 -0.00027 0.00000 -0.01864 -0.01891 1.61891 D32 -0.53846 -0.00012 0.00000 -0.01734 -0.01720 -0.55565 D33 -2.59418 -0.00010 0.00000 -0.01096 -0.01083 -2.60501 D34 -1.00121 0.00003 0.00000 0.02897 0.02522 -0.97599 D35 1.01884 0.00005 0.00000 0.02788 0.02412 1.04296 D36 -3.13522 0.00005 0.00000 0.02748 0.02373 -3.11150 D37 1.12084 0.00002 0.00000 0.02891 0.02807 1.14891 D38 3.14089 0.00003 0.00000 0.02782 0.02698 -3.11532 D39 -1.01317 0.00004 0.00000 0.02742 0.02658 -0.98659 D40 -3.13047 0.00000 0.00000 0.02542 0.03001 -3.10046 D41 -1.11042 0.00002 0.00000 0.02433 0.02892 -1.08150 D42 1.01870 0.00002 0.00000 0.02393 0.02852 1.04722 D43 0.32038 0.00011 0.00000 0.30277 0.29346 0.61383 D44 -1.73128 0.00012 0.00000 0.30179 0.29812 -1.43316 D45 2.49003 0.00017 0.00000 0.30019 0.29578 2.78581 D46 1.01697 -0.00001 0.00000 -0.00914 -0.00914 1.00783 D47 -3.13317 -0.00002 0.00000 -0.00870 -0.00870 3.14131 D48 -0.99946 -0.00001 0.00000 -0.00891 -0.00891 -1.00836 D49 -1.12049 0.00000 0.00000 -0.00939 -0.00939 -1.12988 D50 1.01256 -0.00000 0.00000 -0.00896 -0.00896 1.00360 D51 -3.13691 0.00001 0.00000 -0.00916 -0.00916 3.13711 D52 -3.13612 -0.00001 0.00000 -0.00858 -0.00858 3.13849 D53 -1.00307 -0.00001 0.00000 -0.00815 -0.00815 -1.01121 D54 1.13065 -0.00000 0.00000 -0.00835 -0.00835 1.12230 D55 -1.05111 0.00002 0.00000 0.02029 0.02029 -1.03082 D56 1.03790 0.00002 0.00000 0.02024 0.02024 1.05815 D57 3.13479 0.00003 0.00000 0.02050 0.02050 -3.12790 D58 1.07957 0.00002 0.00000 0.02023 0.02023 1.09980 D59 -3.11460 0.00002 0.00000 0.02018 0.02018 -3.09442 D60 -1.01772 0.00003 0.00000 0.02044 0.02044 -0.99728 D61 3.10150 0.00001 0.00000 0.01968 0.01968 3.12118 D62 -1.09266 0.00002 0.00000 0.01963 0.01963 -1.07303 D63 1.00422 0.00002 0.00000 0.01989 0.01989 1.02410 D64 0.16772 -0.00006 0.00000 -0.29129 -0.28158 -0.11386 D65 1.16965 -0.00015 0.00000 0.03618 0.03619 1.20584 D66 -3.03422 -0.00008 0.00000 0.03943 0.03942 -2.99480 D67 -0.95039 -0.00016 0.00000 0.03691 0.03690 -0.91349 D68 3.07236 0.00014 0.00000 0.02573 0.02573 3.09808 D69 -1.10133 0.00014 0.00000 0.02569 0.02568 -1.07565 D70 0.96331 0.00007 0.00000 0.01994 0.01993 0.98324 D71 0.99374 -0.00003 0.00000 0.01906 0.01907 1.01282 D72 3.10324 -0.00002 0.00000 0.01902 0.01903 3.12226 D73 -1.11531 -0.00010 0.00000 0.01327 0.01328 -1.10203 D74 -1.05836 0.00002 0.00000 0.02256 0.02256 -1.03580 D75 1.05113 0.00003 0.00000 0.02252 0.02252 1.07365 D76 3.11578 -0.00005 0.00000 0.01677 0.01677 3.13255 D77 1.03252 -0.00000 0.00000 0.01606 0.01605 1.04858 D78 -3.14097 -0.00000 0.00000 0.01486 0.01485 -3.12611 D79 -1.02975 -0.00003 0.00000 0.01194 0.01193 -1.01781 D80 3.13864 -0.00002 0.00000 0.01360 0.01361 -3.13094 D81 -1.03485 -0.00002 0.00000 0.01240 0.01241 -1.02245 D82 1.07637 -0.00004 0.00000 0.00948 0.00949 1.08585 D83 -1.08917 0.00009 0.00000 0.01600 0.01600 -1.07317 D84 1.02052 0.00009 0.00000 0.01480 0.01480 1.03533 D85 3.13174 0.00006 0.00000 0.01188 0.01188 -3.13956 D86 -0.99131 -0.00007 0.00000 -0.01916 -0.01916 -1.01047 D87 1.07962 -0.00008 0.00000 -0.02077 -0.02077 1.05884 D88 -3.09665 -0.00007 0.00000 -0.01796 -0.01796 -3.11461 D89 -3.13499 0.00005 0.00000 -0.01252 -0.01251 3.13568 D90 -1.06406 0.00004 0.00000 -0.01412 -0.01413 -1.07819 D91 1.04285 0.00005 0.00000 -0.01131 -0.01131 1.03154 D92 1.09388 0.00002 0.00000 -0.01385 -0.01384 1.08003 D93 -3.11838 0.00000 0.00000 -0.01545 -0.01545 -3.13384 D94 -1.01147 0.00002 0.00000 -0.01264 -0.01264 -1.02411 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.616402 0.001800 NO RMS Displacement 0.144612 0.001200 NO Predicted change in Energy=-3.275495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043630 -0.345289 0.243710 2 6 0 0.134335 -0.065194 1.726671 3 6 0 1.446238 0.190037 2.267233 4 1 0 1.460537 0.399883 3.340291 5 1 0 2.186687 -0.577210 2.013063 6 1 0 -0.654925 0.584820 2.101177 7 6 0 -1.361505 -0.524032 -0.334557 8 1 0 -2.017181 0.265388 0.063262 9 6 0 -1.394107 -0.483176 -1.867846 10 1 0 -0.944980 0.457567 -2.219716 11 1 0 -0.759889 -1.289480 -2.266504 12 6 0 -2.805914 -0.619881 -2.452489 13 1 0 -3.441627 0.183117 -2.052661 14 6 0 -2.833179 -0.578092 -3.984132 15 1 0 -2.412245 0.362192 -4.361741 16 1 0 -2.244825 -1.398847 -4.413180 17 1 0 -3.855782 -0.664155 -4.369900 18 1 0 -3.252037 -1.562356 -2.104011 19 1 0 -1.768507 -1.475589 0.025385 20 1 0 0.527771 0.533388 -0.215103 21 1 0 0.678389 -1.204990 -0.008734 22 1 0 1.846735 1.219856 1.643532 23 8 0 2.382228 2.246218 0.812565 24 6 0 2.147504 3.507869 1.339996 25 6 0 2.985389 3.725613 2.629208 26 1 0 2.865823 4.729949 3.060890 27 1 0 2.694715 2.992693 3.392023 28 1 0 4.048927 3.568214 2.407522 29 6 0 2.560963 4.573524 0.294844 30 1 0 1.972940 4.445892 -0.622914 31 1 0 2.415253 5.602090 0.654930 32 1 0 3.618501 4.449382 0.033164 33 6 0 0.647572 3.721446 1.675345 34 1 0 0.043982 3.576154 0.769717 35 1 0 0.311169 2.990402 2.421284 36 1 0 0.436593 4.725720 2.069591 37 35 0 -0.842573 -1.946189 2.735900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511904 0.000000 3 C 2.519628 1.441679 0.000000 4 H 3.485932 2.139831 1.093478 0.000000 5 H 2.788744 2.134555 1.096145 1.800983 0.000000 6 H 2.191635 1.088901 2.144368 2.458615 3.071292 7 C 1.529950 2.587805 3.893922 4.724622 4.254858 8 H 2.156948 2.739569 4.105902 4.780327 4.710010 9 C 2.558275 3.928282 5.061586 6.004455 5.281324 10 H 2.773156 4.124582 5.091385 6.058343 5.366053 11 H 2.799700 4.271296 5.254592 6.262619 5.244458 12 C 3.932529 5.139856 6.404103 7.266279 6.698435 13 H 4.207083 5.208888 6.523247 7.291236 6.984706 14 C 5.119070 6.456197 7.614656 8.546321 7.820831 15 H 5.267071 6.613358 7.672081 8.620972 7.916488 16 H 5.294680 6.718394 7.795923 8.779605 7.849203 17 H 6.049172 7.310812 8.537716 9.425628 8.789835 18 H 4.225455 5.327583 6.652251 7.463187 6.892063 19 H 2.146877 2.916230 4.258494 4.993267 4.516802 20 H 1.103166 2.069681 2.668982 3.678139 2.991681 21 H 1.098059 2.146336 2.777718 3.795173 2.599372 22 H 2.767737 2.142563 1.268829 1.923668 1.865896 23 O 3.536742 3.351303 2.687008 3.263107 3.074277 24 C 4.524925 4.119361 3.515615 3.759346 4.140341 25 C 5.560287 4.828384 3.873024 3.727103 4.419485 26 H 6.454402 5.677548 4.822438 4.560961 5.452073 27 H 5.299268 4.321991 3.267832 2.872026 3.860548 28 H 6.003332 5.384166 4.266820 4.196206 4.561587 29 C 5.525785 5.427371 4.934358 5.282515 5.442649 30 H 5.237240 5.408411 5.171331 5.686804 5.676761 31 H 6.415996 6.202364 5.729645 5.931746 6.330918 32 H 5.984388 5.948846 5.277481 5.656177 5.588982 33 C 4.353465 3.821608 3.668658 3.803385 4.578360 34 H 3.956564 3.766077 3.959124 4.324717 4.836065 35 H 3.992522 3.138538 3.025584 2.979330 4.051181 36 H 5.404016 4.812672 4.650900 4.623420 5.584541 37 Br 3.091803 2.347560 3.165718 3.342703 3.401913 6 7 8 9 10 6 H 0.000000 7 C 2.767961 0.000000 8 H 2.472019 1.100616 0.000000 9 C 4.176140 1.534179 2.162809 0.000000 10 H 4.332487 2.165838 2.529533 1.100239 0.000000 11 H 4.754015 2.163394 3.070213 1.100585 1.757447 12 C 5.178217 2.565373 2.781151 1.534175 2.162904 13 H 5.018111 2.789059 2.552047 2.161120 2.517236 14 C 6.567202 3.935498 4.214108 2.560977 2.784071 15 H 6.701272 4.255310 4.443658 2.823255 2.598122 16 H 6.992823 4.263886 4.781217 2.835648 3.153912 17 H 7.326682 4.746056 4.888500 3.514665 3.788710 18 H 5.388781 2.789838 3.092344 2.161552 3.068549 19 H 3.129578 1.095750 1.759054 2.170111 3.075023 20 H 2.601264 2.168357 2.574119 2.731039 2.488617 21 H 3.071298 2.175093 3.071366 2.876204 3.207470 22 H 2.621262 4.152925 4.282302 5.072785 4.826949 23 O 3.693923 4.796427 4.882616 5.375398 4.843997 24 C 4.120342 5.601205 5.430316 6.225889 5.615990 25 C 4.836868 6.763052 6.601738 7.557605 7.045565 26 H 5.522573 7.550078 7.263732 8.343627 7.788469 27 H 4.322525 6.535111 6.381285 7.514410 7.153031 28 H 5.578595 7.316984 7.293962 8.019923 7.485090 29 C 5.432729 6.462738 6.290713 6.774218 5.962864 30 H 5.406868 5.991812 5.819666 6.097751 5.193338 31 H 6.057279 7.264459 6.962538 7.609605 6.783868 32 H 6.121576 7.047732 7.019090 7.284930 6.468030 33 C 3.422902 5.108834 4.652317 5.865280 5.325470 34 H 3.348035 4.472845 3.963413 5.050050 4.431743 35 H 2.612017 4.769040 4.290359 5.776707 5.434339 36 H 4.282460 6.047560 5.471830 6.781407 6.206773 37 Br 2.616121 3.423379 3.662481 4.862002 5.508780 11 12 13 14 15 11 H 0.000000 12 C 2.160826 0.000000 13 H 3.066918 1.099454 0.000000 14 C 2.784752 1.532456 2.163384 0.000000 15 H 3.138203 2.182816 2.534471 1.097227 0.000000 16 H 2.612511 2.183099 3.083342 1.097215 1.769727 17 H 3.794714 2.186470 2.501798 1.096331 1.771229 18 H 2.512303 1.099419 1.756490 2.163116 3.083258 19 H 2.510917 2.819274 3.141482 4.244438 4.799866 20 H 3.031363 4.177245 4.388101 5.170778 5.086021 21 H 2.678304 4.295888 4.804062 5.341151 5.563879 22 H 5.327254 6.466000 6.534787 7.536897 7.412004 23 O 5.643999 6.766972 6.810520 7.627942 7.301368 24 C 6.668908 7.480481 7.335017 8.357548 7.949616 25 C 7.946463 8.845685 8.704924 9.803768 9.450949 26 H 8.818187 9.549168 9.306234 10.501726 10.101027 27 H 7.892416 8.801473 8.671389 9.885129 9.649945 28 H 8.280606 9.388753 9.352033 10.266863 9.891828 29 C 7.208563 7.957554 7.798560 8.599160 8.009489 30 H 6.562334 7.200475 7.037965 7.722498 7.062951 31 H 8.130808 8.696525 8.426111 9.341391 8.713682 32 H 7.575837 8.552719 8.508648 9.112537 8.508244 33 C 6.529051 6.914672 6.568055 7.913996 7.556023 34 H 5.791308 6.009262 5.623877 6.937932 6.534101 35 H 6.437384 6.819384 6.479236 7.978121 7.767490 36 H 7.511053 7.716120 7.257327 8.687312 8.277578 37 Br 5.046004 5.703786 5.849730 7.140940 7.626860 16 17 18 19 20 16 H 0.000000 17 H 1.771109 0.000000 18 H 2.524573 2.511081 0.000000 19 H 4.464710 4.932917 2.596675 0.000000 20 H 5.389311 6.157270 4.716679 3.060509 0.000000 21 H 5.289793 6.314347 4.468349 2.462049 1.757052 22 H 7.764163 8.498798 6.912471 4.791012 2.380216 23 O 7.874296 8.616321 7.399770 5.630284 2.725601 24 C 8.744567 9.276213 8.168439 6.472881 3.726849 25 C 10.159255 10.726565 9.448358 7.512118 4.931561 26 H 10.933553 11.379497 10.183197 8.318653 5.814614 27 H 10.227702 10.794860 9.290787 7.156824 4.873929 28 H 10.526396 11.239699 9.999038 8.059594 5.337310 29 C 8.996128 9.506195 8.786040 7.443701 4.551551 30 H 8.143502 8.609673 8.098955 7.034390 4.190765 31 H 9.819124 10.190222 9.542495 8.245829 5.478256 32 H 9.399487 10.069763 9.376183 8.007820 4.994923 33 C 8.464839 8.721163 7.576876 5.963973 3.708351 34 H 7.540007 7.720366 6.747321 5.418418 3.234556 35 H 8.515193 8.765811 7.341821 5.478179 3.610314 36 H 9.312715 9.430922 8.400289 6.891841 4.775332 37 Br 7.305836 7.824029 5.420109 2.902707 4.090790 21 22 23 24 25 21 H 0.000000 22 H 3.158305 0.000000 23 O 3.935534 1.425018 0.000000 24 C 5.117461 2.327573 1.387459 0.000000 25 C 6.049118 2.923510 2.419216 1.552911 0.000000 26 H 7.030714 3.920229 3.384929 2.229560 1.099697 27 H 5.766390 2.630445 2.703419 2.185329 1.097065 28 H 6.323155 3.308794 2.658844 2.181437 1.097740 29 C 6.085020 3.684586 2.390886 1.548842 2.519592 30 H 5.829712 3.944618 2.658323 2.182516 3.481401 31 H 7.056449 4.528192 3.359735 2.219632 2.782803 32 H 6.373219 4.020233 2.643817 2.181304 2.768414 33 C 5.206423 2.774339 2.435102 1.551732 2.524928 34 H 4.885468 3.092832 2.690346 2.180524 3.483090 35 H 4.862216 2.469351 2.725999 2.192962 2.781227 36 H 6.288976 3.802777 3.393161 2.223216 2.794592 37 Br 3.224239 4.295287 5.628040 6.374626 6.843539 26 27 28 29 30 26 H 0.000000 27 H 1.776791 0.000000 28 H 1.782205 1.770412 0.000000 29 C 2.787187 3.479861 2.772742 0.000000 30 H 3.801097 4.330412 3.776717 1.097425 0.000000 31 H 2.598516 3.791930 3.142789 1.099472 1.779135 32 H 3.132469 3.775878 2.568910 1.096483 1.771531 33 C 2.803114 2.769271 3.482641 2.508563 2.750167 34 H 3.813593 3.774030 4.326899 2.748716 2.533129 35 H 3.156165 2.573642 3.782181 3.477009 3.761260 36 H 2.623709 3.138682 3.808278 2.772334 3.112596 37 Br 7.643863 6.110275 7.378567 7.749160 7.750319 31 32 33 34 35 31 H 0.000000 32 H 1.778520 0.000000 33 C 2.775386 3.471753 0.000000 34 H 3.120980 3.752629 1.097995 0.000000 35 H 3.790526 4.332457 1.097277 1.772616 0.000000 36 H 2.585418 3.787867 1.099322 1.779134 1.775035 37 Br 8.480589 8.252835 5.955451 5.928586 5.079374 36 37 36 H 0.000000 37 Br 6.826025 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.761665 0.124729 -0.649255 2 6 0 -0.004519 -1.029799 -0.033099 3 6 0 1.172723 -1.487874 -0.727870 4 1 0 1.693834 -2.315233 -0.238365 5 1 0 1.002765 -1.710476 -1.787632 6 1 0 0.093017 -0.964811 1.049475 7 6 0 -1.955375 0.661305 0.143139 8 1 0 -1.668470 0.762942 1.200830 9 6 0 -2.466460 2.012241 -0.374038 10 1 0 -1.641630 2.740373 -0.376377 11 1 0 -2.778899 1.904913 -1.423871 12 6 0 -3.636721 2.575613 0.442535 13 1 0 -3.327151 2.680434 1.492286 14 6 0 -4.143279 3.925112 -0.077726 15 1 0 -3.344980 4.677793 -0.067773 16 1 0 -4.504683 3.841030 -1.110295 17 1 0 -4.968978 4.306898 0.534158 18 1 0 -4.462064 1.849303 0.440406 19 1 0 -2.759000 -0.082847 0.110117 20 1 0 0.004703 0.911859 -0.749659 21 1 0 -1.061986 -0.135557 -1.672872 22 1 0 1.938279 -0.476199 -0.746988 23 8 0 2.714826 0.701400 -0.949255 24 6 0 3.640804 0.886098 0.067354 25 6 0 4.751415 -0.197087 -0.001820 26 1 0 5.534264 -0.066220 0.759335 27 1 0 4.311188 -1.192818 0.133356 28 1 0 5.224302 -0.176172 -0.992261 29 6 0 4.296884 2.279279 -0.098533 30 1 0 3.530874 3.063100 -0.041993 31 1 0 5.056397 2.486380 0.668988 32 1 0 4.776024 2.351727 -1.082124 33 6 0 2.975629 0.832803 1.468272 34 1 0 2.191584 1.598798 1.532449 35 1 0 2.502656 -0.143361 1.633850 36 1 0 3.689066 1.004111 2.286910 37 35 0 -1.599038 -2.743477 0.145381 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4137467 0.2577464 0.1680284 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1107.5450422537 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999988 -0.003698 0.003079 0.001128 Ang= -0.57 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21531123. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1230. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 2602 1243. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1230. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2671 2670. Error on total polarization charges = 0.01073 SCF Done: E(RB3LYP) = -3080.64452364 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0068 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 0.000778244 0.000237735 -0.000108630 2 6 0.000661722 -0.000677156 -0.000406109 3 6 -0.000151629 -0.000635594 -0.000095287 4 1 0.000000869 0.000040563 0.000110706 5 1 0.000163169 0.000179365 -0.000064427 6 1 0.000024363 0.000094024 -0.000461796 7 6 -0.000425225 0.000155730 0.000092954 8 1 -0.000000059 0.000034952 -0.000402481 9 6 0.000425946 -0.000792104 0.000198478 10 1 -0.000228558 0.000144395 0.000064469 11 1 0.000169736 0.000117344 -0.000115946 12 6 0.000008762 -0.000154654 0.000024936 13 1 0.000046306 0.000070657 -0.000054667 14 6 0.000030652 -0.000016214 0.000066166 15 1 -0.000044325 0.000029611 0.000012463 16 1 0.000044001 0.000021102 0.000027387 17 1 -0.000009159 -0.000043280 0.000015237 18 1 -0.000005944 0.000029349 0.000027592 19 1 -0.001384533 0.000112391 -0.000155993 20 1 -0.000132516 0.000197324 0.000465402 21 1 0.000003041 0.000139342 -0.000049308 22 1 0.000640740 -0.000273124 0.000582590 23 8 -0.001220564 0.000288631 -0.000527604 24 6 0.000308704 0.000020446 0.000399421 25 6 -0.000289136 -0.000104539 -0.000243095 26 1 0.000200448 0.000063122 -0.000073119 27 1 -0.000043215 0.000103148 0.000278977 28 1 -0.000175169 0.000338445 0.000072990 29 6 0.000261018 0.000114608 0.000077877 30 1 -0.000007362 -0.000251801 -0.000090059 31 1 -0.000053612 0.000042205 0.000048985 32 1 0.000670960 -0.000180847 -0.000254629 33 6 -0.000534924 -0.000132003 0.000250689 34 1 -0.000070466 0.000063206 0.000296024 35 1 0.000169415 0.000465873 -0.000031566 36 1 -0.000011174 0.000108249 -0.000054942 37 35 0.000179475 0.000049498 0.000076315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384533 RMS 0.000314550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004324268 RMS 0.000416538 Search for a saddle point. Step number 49 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 16 22 23 33 34 45 46 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03853 0.00067 0.00156 0.00245 0.00278 Eigenvalues --- 0.00281 0.00353 0.00497 0.00554 0.00647 Eigenvalues --- 0.00824 0.01198 0.01429 0.01780 0.02438 Eigenvalues --- 0.02930 0.03399 0.03456 0.03741 0.03991 Eigenvalues --- 0.04190 0.04254 0.04343 0.04366 0.04423 Eigenvalues --- 0.04494 0.04555 0.04574 0.04690 0.04704 Eigenvalues --- 0.04743 0.04779 0.04899 0.04906 0.04939 Eigenvalues --- 0.05369 0.05642 0.05854 0.06219 0.06763 Eigenvalues --- 0.06809 0.07102 0.07249 0.07737 0.08158 Eigenvalues --- 0.08544 0.09669 0.09798 0.10364 0.11009 Eigenvalues --- 0.11547 0.11595 0.11953 0.11960 0.12201 Eigenvalues --- 0.12420 0.12908 0.13212 0.13366 0.13802 Eigenvalues --- 0.13905 0.14329 0.14387 0.14818 0.15155 Eigenvalues --- 0.17044 0.17598 0.17999 0.19235 0.20049 Eigenvalues --- 0.22403 0.24215 0.24430 0.24981 0.25925 Eigenvalues --- 0.27395 0.31633 0.32414 0.32745 0.32833 Eigenvalues --- 0.33012 0.33040 0.33104 0.33259 0.33327 Eigenvalues --- 0.33406 0.33740 0.33923 0.34010 0.34031 Eigenvalues --- 0.34177 0.34224 0.34249 0.34356 0.34680 Eigenvalues --- 0.34803 0.34816 0.35193 0.35237 0.35413 Eigenvalues --- 0.35495 0.36404 0.39013 0.39527 0.40575 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71191 -0.45280 -0.39539 -0.11971 0.11689 A70 A44 D22 D26 D2 1 -0.09099 0.08399 0.08216 -0.07876 -0.07568 RFO step: Lambda0=6.290641004D-06 Lambda=-7.38215480D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06102450 RMS(Int)= 0.00173818 Iteration 2 RMS(Cart)= 0.00422501 RMS(Int)= 0.00034031 Iteration 3 RMS(Cart)= 0.00001109 RMS(Int)= 0.00034028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85708 -0.00018 0.00000 -0.00098 -0.00083 2.85626 R2 2.89119 0.00101 0.00000 0.00446 0.00405 2.89523 R3 2.08468 -0.00009 0.00000 -0.00075 -0.00075 2.08393 R4 2.07503 -0.00010 0.00000 -0.00043 -0.00043 2.07460 R5 2.72438 0.00019 0.00000 -0.00194 -0.00194 2.72244 R6 2.05772 -0.00012 0.00000 0.00004 0.00004 2.05777 R7 4.43625 -0.00000 0.00000 0.00812 0.00835 4.44460 R8 2.06637 0.00011 0.00000 0.00005 0.00005 2.06643 R9 2.07141 0.00000 0.00000 -0.00021 -0.00021 2.07120 R10 2.39774 0.00013 0.00000 0.00669 0.00669 2.40443 R11 2.07986 -0.00012 0.00000 -0.00041 -0.00041 2.07946 R12 2.89918 -0.00032 0.00000 -0.00052 -0.00052 2.89866 R13 2.07067 0.00031 0.00000 0.00203 0.00180 2.07246 R14 2.07915 0.00001 0.00000 0.00015 0.00015 2.07930 R15 2.07980 0.00005 0.00000 -0.00002 -0.00002 2.07979 R16 2.89917 -0.00008 0.00000 -0.00009 -0.00009 2.89908 R17 2.07767 0.00001 0.00000 0.00006 0.00006 2.07773 R18 2.89592 -0.00013 0.00000 -0.00047 -0.00047 2.89545 R19 2.07760 -0.00001 0.00000 -0.00004 -0.00004 2.07756 R20 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 R21 2.07344 -0.00001 0.00000 0.00001 0.00001 2.07345 R22 2.07177 0.00001 0.00000 0.00006 0.00006 2.07183 R23 5.48532 0.00018 0.00000 -0.01526 -0.01522 5.47010 R24 2.69289 0.00030 0.00000 -0.01143 -0.01143 2.68147 R25 2.62192 0.00076 0.00000 -0.00059 -0.00059 2.62132 R26 2.93458 -0.00008 0.00000 -0.00146 -0.00146 2.93311 R27 2.92689 0.00019 0.00000 0.00094 0.00094 2.92783 R28 2.93235 0.00060 0.00000 0.00126 0.00126 2.93361 R29 2.07813 0.00001 0.00000 -0.00014 -0.00014 2.07799 R30 2.07315 0.00013 0.00000 0.00066 0.00066 2.07381 R31 2.07443 -0.00023 0.00000 -0.00050 -0.00050 2.07393 R32 2.07383 0.00011 0.00000 0.00048 0.00048 2.07431 R33 2.07770 0.00006 0.00000 0.00017 0.00017 2.07787 R34 2.07205 0.00073 0.00000 0.00185 0.00185 2.07390 R35 2.07491 -0.00022 0.00000 -0.00087 -0.00087 2.07404 R36 2.07355 -0.00038 0.00000 -0.00014 -0.00014 2.07341 R37 2.07742 0.00008 0.00000 0.00041 0.00041 2.07782 A1 2.03473 0.00008 0.00000 0.00343 0.00205 2.03679 A2 1.80704 -0.00019 0.00000 -0.00224 -0.00205 1.80499 A3 1.91332 -0.00009 0.00000 -0.00260 -0.00190 1.91142 A4 1.91656 0.00021 0.00000 -0.00372 -0.00293 1.91364 A5 1.93109 -0.00008 0.00000 0.00062 0.00062 1.93171 A6 1.84865 0.00008 0.00000 0.00451 0.00432 1.85297 A7 2.04336 0.00041 0.00000 0.00616 0.00616 2.04951 A8 1.98717 -0.00028 0.00000 -0.00257 -0.00256 1.98461 A9 1.82169 -0.00012 0.00000 -0.00051 -0.00079 1.82090 A10 2.00969 -0.00006 0.00000 -0.00237 -0.00235 2.00734 A11 1.93835 -0.00005 0.00000 -0.00313 -0.00253 1.93582 A12 1.59962 0.00001 0.00000 0.00100 0.00061 1.60023 A13 1.99745 0.00021 0.00000 0.00043 0.00050 1.99794 A14 1.98650 0.00001 0.00000 0.00487 0.00480 1.99130 A15 1.81997 -0.00006 0.00000 -0.01087 -0.01085 1.80912 A16 1.93161 -0.00007 0.00000 0.00226 0.00223 1.93384 A17 1.89916 -0.00015 0.00000 0.00104 0.00100 1.90016 A18 1.81409 0.00002 0.00000 0.00131 0.00132 1.81541 A19 1.90363 0.00010 0.00000 0.00088 0.00077 1.90440 A20 1.97594 -0.00024 0.00000 -0.00567 -0.00452 1.97142 A21 1.89487 0.00037 0.00000 0.01322 0.01153 1.90640 A22 1.90655 0.00015 0.00000 0.00023 -0.00015 1.90640 A23 1.85757 -0.00010 0.00000 -0.00266 -0.00215 1.85541 A24 1.92147 -0.00027 0.00000 -0.00577 -0.00530 1.91617 A25 1.91105 0.00005 0.00000 0.00033 0.00033 1.91138 A26 1.90737 0.00017 0.00000 0.00083 0.00083 1.90820 A27 1.98018 -0.00030 0.00000 -0.00160 -0.00160 1.97858 A28 1.84973 -0.00003 0.00000 0.00058 0.00058 1.85031 A29 1.90706 0.00008 0.00000 -0.00072 -0.00072 1.90634 A30 1.90390 0.00005 0.00000 0.00073 0.00073 1.90463 A31 1.90543 0.00001 0.00000 0.00022 0.00022 1.90566 A32 1.97667 0.00003 0.00000 0.00033 0.00033 1.97700 A33 1.90605 -0.00004 0.00000 -0.00062 -0.00062 1.90543 A34 1.91056 -0.00004 0.00000 -0.00067 -0.00067 1.90989 A35 1.85064 0.00002 0.00000 0.00040 0.00040 1.85104 A36 1.91023 0.00001 0.00000 0.00034 0.00034 1.91057 A37 1.93961 -0.00001 0.00000 0.00002 0.00002 1.93963 A38 1.94002 -0.00003 0.00000 -0.00033 -0.00033 1.93968 A39 1.94565 -0.00003 0.00000 -0.00014 -0.00014 1.94552 A40 1.87628 0.00003 0.00000 0.00024 0.00024 1.87652 A41 1.87970 0.00002 0.00000 0.00005 0.00005 1.87974 A42 1.87953 0.00003 0.00000 0.00020 0.00020 1.87972 A43 1.90609 -0.00042 0.00000 0.03657 0.03405 1.94014 A44 1.94947 0.00432 0.00000 0.03895 0.03895 1.98843 A45 1.93030 0.00062 0.00000 0.00681 0.00680 1.93710 A46 1.90072 -0.00102 0.00000 -0.00835 -0.00834 1.89238 A47 1.95071 0.00058 0.00000 -0.00007 -0.00006 1.95065 A48 1.89621 -0.00007 0.00000 -0.00203 -0.00203 1.89418 A49 1.89952 -0.00075 0.00000 -0.00254 -0.00254 1.89697 A50 1.88511 0.00063 0.00000 0.00612 0.00612 1.89124 A51 1.97717 -0.00006 0.00000 -0.00267 -0.00267 1.97450 A52 1.91837 0.00032 0.00000 0.00429 0.00429 1.92266 A53 1.91239 0.00007 0.00000 0.00092 0.00091 1.91330 A54 1.88429 -0.00013 0.00000 -0.00075 -0.00075 1.88354 A55 1.89185 -0.00021 0.00000 -0.00304 -0.00304 1.88881 A56 1.87688 -0.00000 0.00000 0.00134 0.00133 1.87821 A57 1.91906 -0.00025 0.00000 -0.00241 -0.00242 1.91664 A58 1.96848 0.00002 0.00000 0.00267 0.00267 1.97115 A59 1.91836 0.00000 0.00000 -0.00287 -0.00288 1.91549 A60 1.88776 0.00015 0.00000 0.00171 0.00171 1.88946 A61 1.87973 0.00000 0.00000 -0.00102 -0.00103 1.87869 A62 1.88799 0.00007 0.00000 0.00190 0.00190 1.88989 A63 1.91230 0.00037 0.00000 0.00236 0.00236 1.91466 A64 1.93003 0.00000 0.00000 -0.00239 -0.00239 1.92764 A65 1.97007 -0.00014 0.00000 0.00001 0.00001 1.97008 A66 1.87970 -0.00005 0.00000 0.00081 0.00081 1.88051 A67 1.88723 -0.00013 0.00000 -0.00014 -0.00014 1.88709 A68 1.88178 -0.00006 0.00000 -0.00060 -0.00060 1.88118 A69 1.16081 0.00035 0.00000 -0.00805 -0.00912 1.15168 A70 3.10391 -0.00132 0.00000 -0.03404 -0.03404 3.06987 A71 3.28767 0.00116 0.00000 0.01397 0.01401 3.30167 D1 -3.07405 -0.00016 0.00000 0.02322 0.02275 -3.05131 D2 -0.65838 -0.00012 0.00000 0.02366 0.02321 -0.63517 D3 1.05881 -0.00027 0.00000 0.02371 0.02269 1.08150 D4 -0.96777 0.00000 0.00000 0.01889 0.01876 -0.94901 D5 1.44791 0.00005 0.00000 0.01933 0.01922 1.46713 D6 -3.11808 -0.00010 0.00000 0.01939 0.01870 -3.09938 D7 0.99864 -0.00004 0.00000 0.02187 0.02190 1.02054 D8 -2.86887 0.00001 0.00000 0.02231 0.02236 -2.84651 D9 -1.15168 -0.00014 0.00000 0.02237 0.02184 -1.12983 D10 0.78505 0.00022 0.00000 0.08712 0.08678 0.87183 D11 2.91159 0.00032 0.00000 0.08423 0.08411 2.99570 D12 -1.23228 0.00009 0.00000 0.08260 0.08260 -1.14968 D13 -1.26198 0.00026 0.00000 0.09054 0.09028 -1.17170 D14 0.86456 0.00036 0.00000 0.08765 0.08761 0.95217 D15 3.00388 0.00013 0.00000 0.08602 0.08610 3.08997 D16 2.98670 0.00009 0.00000 0.08690 0.08640 3.07310 D17 -1.16994 0.00019 0.00000 0.08401 0.08373 -1.08621 D18 0.96937 -0.00005 0.00000 0.08238 0.08221 1.05159 D19 3.12852 0.00002 0.00000 0.00983 0.00982 3.13833 D20 -0.90929 0.00013 0.00000 0.01803 0.01802 -0.89127 D21 1.05569 0.00013 0.00000 0.01548 0.01542 1.07111 D22 0.72204 0.00006 0.00000 0.00940 0.00938 0.73141 D23 2.96741 0.00017 0.00000 0.01761 0.01758 2.98499 D24 -1.35080 0.00017 0.00000 0.01506 0.01498 -1.33582 D25 -1.06532 0.00011 0.00000 0.01114 0.01123 -1.05409 D26 1.18005 0.00022 0.00000 0.01935 0.01944 1.19949 D27 -3.13816 0.00022 0.00000 0.01679 0.01684 -3.12132 D28 -0.43398 -0.00004 0.00000 -0.04411 -0.04417 -0.47814 D29 -2.65102 -0.00042 0.00000 -0.04946 -0.04968 -2.70070 D30 1.57587 -0.00035 0.00000 -0.04657 -0.04678 1.52909 D31 1.61891 0.00067 0.00000 0.04777 0.04761 1.66652 D32 -0.55565 0.00033 0.00000 0.05289 0.05300 -0.50266 D33 -2.60501 0.00032 0.00000 0.04333 0.04338 -2.56163 D34 -0.97599 -0.00017 0.00000 -0.02240 -0.02287 -0.99887 D35 1.04296 -0.00009 0.00000 -0.02105 -0.02153 1.02143 D36 -3.11150 -0.00010 0.00000 -0.02060 -0.02108 -3.13257 D37 1.14891 -0.00009 0.00000 -0.02493 -0.02503 1.12388 D38 -3.11532 -0.00001 0.00000 -0.02359 -0.02369 -3.13901 D39 -0.98659 -0.00002 0.00000 -0.02314 -0.02324 -1.00983 D40 -3.10046 -0.00028 0.00000 -0.03131 -0.03074 -3.13120 D41 -1.08150 -0.00020 0.00000 -0.02997 -0.02940 -1.11090 D42 1.04722 -0.00021 0.00000 -0.02952 -0.02894 1.01828 D43 0.61383 -0.00023 0.00000 -0.10012 -0.10124 0.51260 D44 -1.43316 -0.00048 0.00000 -0.10642 -0.10685 -1.54001 D45 2.78581 -0.00046 0.00000 -0.10210 -0.10265 2.68316 D46 1.00783 -0.00002 0.00000 0.00686 0.00686 1.01469 D47 3.14131 -0.00004 0.00000 0.00639 0.00639 -3.13548 D48 -1.00836 -0.00003 0.00000 0.00660 0.00660 -1.00176 D49 -1.12988 0.00007 0.00000 0.00806 0.00806 -1.12182 D50 1.00360 0.00005 0.00000 0.00760 0.00760 1.01120 D51 3.13711 0.00006 0.00000 0.00781 0.00781 -3.13827 D52 3.13849 0.00003 0.00000 0.00737 0.00737 -3.13733 D53 -1.01121 0.00001 0.00000 0.00690 0.00690 -1.00431 D54 1.12230 0.00003 0.00000 0.00711 0.00711 1.12941 D55 -1.03082 -0.00004 0.00000 -0.00983 -0.00983 -1.04065 D56 1.05815 -0.00004 0.00000 -0.00974 -0.00974 1.04841 D57 -3.12790 -0.00004 0.00000 -0.00980 -0.00980 -3.13770 D58 1.09980 -0.00004 0.00000 -0.00980 -0.00980 1.09000 D59 -3.09442 -0.00003 0.00000 -0.00971 -0.00971 -3.10412 D60 -0.99728 -0.00003 0.00000 -0.00977 -0.00977 -1.00705 D61 3.12118 -0.00003 0.00000 -0.00950 -0.00950 3.11168 D62 -1.07303 -0.00002 0.00000 -0.00941 -0.00941 -1.08245 D63 1.02410 -0.00002 0.00000 -0.00948 -0.00948 1.01462 D64 -0.11386 0.00010 0.00000 0.09481 0.09562 -0.01824 D65 1.20584 -0.00011 0.00000 -0.06448 -0.06447 1.14137 D66 -2.99480 -0.00046 0.00000 -0.06807 -0.06808 -3.06288 D67 -0.91349 0.00001 0.00000 -0.06593 -0.06593 -0.97943 D68 3.09808 -0.00063 0.00000 -0.00374 -0.00374 3.09434 D69 -1.07565 -0.00061 0.00000 -0.00344 -0.00345 -1.07910 D70 0.98324 -0.00038 0.00000 0.00130 0.00129 0.98453 D71 1.01282 0.00029 0.00000 0.00367 0.00367 1.01649 D72 3.12226 0.00032 0.00000 0.00397 0.00397 3.12623 D73 -1.10203 0.00054 0.00000 0.00870 0.00871 -1.09332 D74 -1.03580 -0.00000 0.00000 -0.00109 -0.00109 -1.03689 D75 1.07365 0.00002 0.00000 -0.00079 -0.00080 1.07286 D76 3.13255 0.00025 0.00000 0.00394 0.00395 3.13649 D77 1.04858 0.00004 0.00000 0.00339 0.00338 1.05196 D78 -3.12611 0.00008 0.00000 0.00566 0.00565 -3.12047 D79 -1.01781 0.00019 0.00000 0.00785 0.00784 -1.00997 D80 -3.13094 0.00015 0.00000 0.00547 0.00548 -3.12546 D81 -1.02245 0.00019 0.00000 0.00774 0.00775 -1.01470 D82 1.08585 0.00030 0.00000 0.00994 0.00994 1.09579 D83 -1.07317 -0.00043 0.00000 0.00473 0.00474 -1.06843 D84 1.03533 -0.00039 0.00000 0.00700 0.00700 1.04233 D85 -3.13956 -0.00028 0.00000 0.00919 0.00919 -3.13037 D86 -1.01047 0.00042 0.00000 0.02322 0.02322 -0.98725 D87 1.05884 0.00059 0.00000 0.02422 0.02422 1.08306 D88 -3.11461 0.00042 0.00000 0.02174 0.02174 -3.09287 D89 3.13568 -0.00024 0.00000 0.01643 0.01643 -3.13107 D90 -1.07819 -0.00006 0.00000 0.01743 0.01744 -1.06075 D91 1.03154 -0.00023 0.00000 0.01495 0.01496 1.04650 D92 1.08003 -0.00009 0.00000 0.01683 0.01684 1.09687 D93 -3.13384 0.00008 0.00000 0.01784 0.01784 -3.11600 D94 -1.02411 -0.00009 0.00000 0.01536 0.01536 -1.00875 Item Value Threshold Converged? Maximum Force 0.004324 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.211410 0.001800 NO RMS Displacement 0.060872 0.001200 NO Predicted change in Energy=-4.239819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040496 -0.328069 0.220501 2 6 0 0.152551 -0.098721 1.710256 3 6 0 1.466178 0.151501 2.246218 4 1 0 1.490988 0.313800 3.327329 5 1 0 2.219792 -0.585486 1.945877 6 1 0 -0.638132 0.529734 2.117219 7 6 0 -1.374430 -0.470802 -0.349513 8 1 0 -1.993928 0.364304 0.010629 9 6 0 -1.401919 -0.495538 -1.882973 10 1 0 -0.932291 0.419560 -2.273804 11 1 0 -0.784898 -1.331899 -2.244986 12 6 0 -2.815752 -0.625565 -2.464101 13 1 0 -3.431824 0.211979 -2.106538 14 6 0 -2.840078 -0.658633 -3.995756 15 1 0 -2.404290 0.255477 -4.418131 16 1 0 -2.263662 -1.508453 -4.382338 17 1 0 -3.863382 -0.748006 -4.378999 18 1 0 -3.285425 -1.538303 -2.070404 19 1 0 -1.832061 -1.386119 0.044847 20 1 0 0.526650 0.561916 -0.212717 21 1 0 0.662365 -1.186132 -0.066277 22 1 0 1.830642 1.220925 1.661054 23 8 0 2.300402 2.269877 0.828886 24 6 0 2.126570 3.536241 1.367658 25 6 0 2.990465 3.720810 2.643881 26 1 0 2.915679 4.730102 3.073890 27 1 0 2.684901 3.001908 3.414675 28 1 0 4.044213 3.525928 2.407038 29 6 0 2.573412 4.581751 0.315187 30 1 0 1.963635 4.480636 -0.591922 31 1 0 2.485906 5.616914 0.675488 32 1 0 3.619111 4.402061 0.034742 33 6 0 0.641583 3.809425 1.728394 34 1 0 0.013531 3.672818 0.838747 35 1 0 0.296579 3.102275 2.493094 36 1 0 0.474944 4.826388 2.111798 37 35 0 -0.791913 -2.027674 2.668871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511465 0.000000 3 C 2.523111 1.440654 0.000000 4 H 3.488310 2.139279 1.093506 0.000000 5 H 2.791508 2.136807 1.096033 1.802298 0.000000 6 H 2.189498 1.088923 2.141920 2.458484 3.072589 7 C 1.532091 2.590900 3.897966 4.727091 4.266192 8 H 2.159237 2.776778 4.124982 4.811205 4.733151 9 C 2.556014 3.935116 5.069010 6.014249 5.271146 10 H 2.779716 4.161518 5.123975 6.103782 5.362038 11 H 2.787037 4.247761 5.238200 6.240086 5.210434 12 C 3.931125 5.149140 6.412945 7.278123 6.693745 13 H 4.214708 5.245206 6.552905 7.332895 6.999913 14 C 5.117011 6.467449 7.626428 8.563371 7.804527 15 H 5.275833 6.649814 7.707457 8.669991 7.911381 16 H 5.280964 6.704113 7.784916 8.766811 7.810220 17 H 6.047480 7.323135 8.550253 9.443739 8.776986 18 H 4.216001 5.308998 6.638253 7.441769 6.880828 19 H 2.157960 2.893037 4.253080 4.970620 4.546695 20 H 1.102768 2.067418 2.664117 3.677423 2.973683 21 H 1.097832 2.144398 2.789805 3.801706 2.614406 22 H 2.771137 2.135387 1.272367 1.927359 1.869674 23 O 3.496660 3.316676 2.681842 3.274692 3.067126 24 C 4.538784 4.150551 3.558714 3.824709 4.163131 25 C 5.564936 4.849148 3.901480 3.784607 4.430048 26 H 6.480247 5.728168 4.873364 4.647332 5.478334 27 H 5.318305 4.351062 3.312913 2.942615 3.904240 28 H 5.971934 5.363639 4.249575 4.205195 4.521605 29 C 5.525483 5.451019 4.958020 5.334796 5.429966 30 H 5.242341 5.436042 5.200376 5.739899 5.672004 31 H 6.444367 6.259695 5.777350 6.012083 6.336756 32 H 5.934233 5.922957 5.252904 5.664266 5.521427 33 C 4.444536 3.938666 3.785301 3.936683 4.674749 34 H 4.048463 3.873418 4.060891 4.433839 4.922040 35 H 4.122805 3.298478 3.183705 3.146133 4.194970 36 H 5.507647 4.951956 4.780709 4.782605 5.688620 37 Br 3.094524 2.351981 3.166452 3.335821 3.416576 6 7 8 9 10 6 H 0.000000 7 C 2.761879 0.000000 8 H 2.510632 1.100401 0.000000 9 C 4.199535 1.533906 2.162297 0.000000 10 H 4.402244 2.165901 2.519674 1.100320 0.000000 11 H 4.745108 2.163759 3.070286 1.100576 1.757886 12 C 5.202426 2.563756 2.789179 1.534125 2.162388 13 H 5.074033 2.790376 2.563814 2.161267 2.513708 14 C 6.605244 3.934271 4.220603 2.561006 2.786982 15 H 6.775348 4.259313 4.449062 2.827684 2.606116 16 H 7.002914 4.258067 4.783109 2.831152 3.152094 17 H 7.364490 4.744311 4.899074 3.514639 3.792934 18 H 5.368531 2.784408 3.101383 2.161038 3.067872 19 H 3.064423 1.096700 1.758225 2.166713 3.073468 20 H 2.605064 2.167792 2.538158 2.761764 2.529200 21 H 3.066455 2.177258 3.076631 2.835238 3.161385 22 H 2.603973 4.144491 4.252650 5.094686 4.874330 23 O 3.650053 4.733322 4.768860 5.358067 4.847748 24 C 4.152650 5.591249 5.374124 6.266744 5.685998 25 C 4.860767 6.751469 6.560817 7.587031 7.104217 26 H 5.584611 7.561357 7.248999 8.397586 7.873085 27 H 4.340228 6.535059 6.358925 7.549788 7.218822 28 H 5.566465 7.275584 7.224804 8.014783 7.505025 29 C 5.475416 6.446361 6.224163 6.812784 6.026331 30 H 5.451446 5.976468 5.741912 6.144597 5.263787 31 H 6.141466 7.281010 6.935478 7.682641 6.884395 32 H 6.120110 6.987696 6.914496 7.271509 6.473404 33 C 3.541924 5.167432 4.665350 5.979179 5.475934 34 H 3.455161 4.528574 3.957516 5.175563 4.600678 35 H 2.762776 4.862054 4.348050 5.914315 5.606282 36 H 4.438491 6.126863 5.515472 6.914022 6.374476 37 Br 2.620744 3.445841 3.772619 4.841367 5.517128 11 12 13 14 15 11 H 0.000000 12 C 2.161317 0.000000 13 H 3.067400 1.099488 0.000000 14 C 2.782489 1.532205 2.162700 0.000000 15 H 3.140820 2.182607 2.530056 1.097229 0.000000 16 H 2.605032 2.182643 3.082816 1.097222 1.769889 17 H 3.791043 2.186174 2.504375 1.096364 1.771288 18 H 2.515098 1.099400 1.756765 2.163130 3.083159 19 H 2.518497 2.800163 3.121156 4.227506 4.789620 20 H 3.071938 4.201248 4.402105 5.209220 5.135155 21 H 2.619655 4.261584 4.783279 5.290196 5.515546 22 H 5.349309 6.481929 6.550287 7.572837 7.471494 23 O 5.651597 6.738129 6.760922 7.633995 7.329606 24 C 6.725074 7.511960 7.349592 8.427976 8.047823 25 C 7.980241 8.870998 8.724917 9.862025 9.538550 26 H 8.873137 9.602177 9.356338 10.589952 10.220309 27 H 7.927997 8.830388 8.699530 9.941803 9.736303 28 H 8.280104 9.382005 9.340544 10.290762 9.942936 29 C 7.266635 7.992726 7.811691 8.680538 8.117787 30 H 6.638720 7.240226 7.044605 7.814975 7.181268 31 H 8.216649 8.771154 8.483662 9.464097 8.865889 32 H 7.580946 8.539830 8.476883 9.142027 8.561752 33 C 6.652504 7.014222 6.651388 8.053037 7.725779 34 H 5.932460 6.114715 5.702857 7.090626 6.720033 35 H 6.578821 6.939537 6.588734 8.129466 7.947577 36 H 7.648089 7.841640 7.372243 8.853081 8.474856 37 Br 4.962877 5.692911 5.898280 7.105385 7.618277 16 17 18 19 20 16 H 0.000000 17 H 1.771270 0.000000 18 H 2.527831 2.507631 0.000000 19 H 4.449855 4.909569 2.570937 0.000000 20 H 5.427523 6.192429 4.732212 3.069966 0.000000 21 H 5.224358 6.266891 4.441351 2.504896 1.759414 22 H 7.793293 8.531168 6.907334 4.777467 2.376070 23 O 7.890711 8.615214 7.355922 5.572995 2.673624 24 C 8.819610 9.341219 8.176855 6.453698 3.728799 25 C 10.213657 10.782689 9.448256 7.489490 4.920280 26 H 11.015465 11.467819 10.208347 8.314102 5.820912 27 H 10.277405 10.848190 9.292169 7.142371 4.875406 28 H 10.546559 11.262632 9.970833 8.014908 5.293556 29 C 9.085957 9.585093 8.801822 7.422718 4.541695 30 H 8.252665 8.696825 8.121955 7.016523 4.191072 31 H 9.945394 10.313753 9.594025 8.251365 5.493688 32 H 9.436726 10.099109 9.348378 7.951000 4.936726 33 C 8.605889 8.852409 7.645290 5.995575 3.785160 34 H 7.700059 7.861235 6.819241 5.443283 3.323640 35 H 8.665173 8.908176 7.429080 5.538114 3.718572 36 H 9.476496 9.592986 8.493555 6.941887 4.857136 37 Br 7.221855 7.793840 5.377529 2.894651 4.092448 21 22 23 24 25 21 H 0.000000 22 H 3.184724 0.000000 23 O 3.927911 1.418971 0.000000 24 C 5.147900 2.352518 1.387145 0.000000 25 C 6.069851 2.925844 2.423964 1.552136 0.000000 26 H 7.066816 3.935446 3.386933 2.226932 1.099623 27 H 5.809247 2.641372 2.714777 2.188041 1.097412 28 H 6.305371 3.281681 2.666291 2.181232 1.097478 29 C 6.088193 3.695702 2.383943 1.549340 2.517532 30 H 5.837968 3.964757 2.649446 2.181372 3.478812 31 H 7.082158 4.552519 3.355682 2.222031 2.779274 32 H 6.323010 3.995389 2.629803 2.180363 2.768917 33 C 5.308189 2.849338 2.435366 1.552401 2.522542 34 H 4.984923 3.160674 2.682932 2.182507 3.481803 35 H 5.007456 2.566149 2.734554 2.191758 2.768095 36 H 6.397619 3.878202 3.393216 2.223982 2.798797 37 Br 3.210008 4.294984 5.605078 6.416217 6.881284 26 27 28 29 30 26 H 0.000000 27 H 1.776527 0.000000 28 H 1.779976 1.771344 0.000000 29 C 2.783810 3.480684 2.766561 0.000000 30 H 3.795629 4.331244 3.772802 1.097679 0.000000 31 H 2.592966 3.792229 3.130305 1.099562 1.780512 32 H 3.136693 3.775860 2.564392 1.097462 1.771859 33 C 2.798127 2.769616 3.481210 2.515076 2.753582 34 H 3.812634 3.771173 4.327530 2.766454 2.549958 35 H 3.137966 2.561926 3.772486 3.480819 3.767795 36 H 2.625277 3.148035 3.810255 2.773306 3.105776 37 Br 7.718666 6.159639 7.368797 7.781371 7.783566 31 32 33 34 35 31 H 0.000000 32 H 1.780611 0.000000 33 C 2.788755 3.476398 0.000000 34 H 3.149413 3.765425 1.097536 0.000000 35 H 3.797401 4.332685 1.097203 1.772710 0.000000 36 H 2.594588 3.792097 1.099537 1.778844 1.774758 37 Br 8.553210 8.230265 6.083677 6.041002 5.247103 36 37 36 H 0.000000 37 Br 6.992383 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.752758 0.138944 -0.618462 2 6 0 -0.011595 -1.038457 -0.027758 3 6 0 1.152024 -1.511741 -0.733079 4 1 0 1.652439 -2.362318 -0.262059 5 1 0 0.982605 -1.701408 -1.799199 6 1 0 0.094046 -0.990838 1.054983 7 6 0 -1.913001 0.705901 0.205976 8 1 0 -1.571175 0.879190 1.237484 9 6 0 -2.471235 2.014362 -0.367760 10 1 0 -1.664050 2.758827 -0.437956 11 1 0 -2.816108 1.842314 -1.398648 12 6 0 -3.625526 2.597114 0.457803 13 1 0 -3.280748 2.773479 1.486830 14 6 0 -4.187169 3.899522 -0.121802 15 1 0 -3.412116 4.674155 -0.177909 16 1 0 -4.574835 3.746117 -1.136730 17 1 0 -5.006472 4.291563 0.492250 18 1 0 -4.430073 1.851372 0.530278 19 1 0 -2.711816 -0.042965 0.267987 20 1 0 0.032086 0.905540 -0.730029 21 1 0 -1.084486 -0.109133 -1.635148 22 1 0 1.938954 -0.512008 -0.719197 23 8 0 2.691147 0.678725 -0.891941 24 6 0 3.674218 0.867489 0.068324 25 6 0 4.769287 -0.227680 -0.034407 26 1 0 5.591913 -0.084446 0.681094 27 1 0 4.332243 -1.217763 0.147362 28 1 0 5.192199 -0.232190 -1.047118 29 6 0 4.334715 2.248247 -0.171896 30 1 0 3.580459 3.041266 -0.087525 31 1 0 5.144260 2.465670 0.539723 32 1 0 4.748680 2.289656 -1.187446 33 6 0 3.086406 0.849942 1.505028 34 1 0 2.301593 1.612114 1.593045 35 1 0 2.631610 -0.124886 1.721189 36 1 0 3.842538 1.046707 2.278674 37 35 0 -1.639289 -2.728334 0.135766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4162560 0.2537986 0.1667939 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.0775295044 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999992 0.001912 -0.002147 0.002756 Ang= 0.46 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21756747. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 936. Iteration 1 A*A^-1 deviation from orthogonality is 6.09D-15 for 1736 936. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 882. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1999 1972. Error on total polarization charges = 0.01081 SCF Done: E(RB3LYP) = -3080.64488198 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0068 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 -0.000105503 -0.000299708 -0.000167163 2 6 -0.000150167 -0.000005171 0.000174432 3 6 -0.000012873 0.000086631 -0.000038663 4 1 -0.000001184 -0.000008744 -0.000005263 5 1 -0.000011969 0.000002617 -0.000039531 6 1 -0.000059672 -0.000039808 0.000011673 7 6 0.000143845 -0.000109412 0.000187040 8 1 0.000062708 0.000191037 -0.000159815 9 6 0.000095746 -0.000080041 0.000025516 10 1 -0.000044080 0.000016012 -0.000022234 11 1 0.000038697 0.000031818 0.000009630 12 6 -0.000008066 -0.000050473 -0.000016428 13 1 0.000021627 -0.000007843 0.000021014 14 6 0.000006504 -0.000002649 -0.000017008 15 1 -0.000005840 -0.000000692 -0.000007428 16 1 0.000008783 0.000010947 -0.000011401 17 1 0.000013305 -0.000009800 -0.000004124 18 1 -0.000004389 0.000004437 -0.000006254 19 1 0.000094898 0.000253034 0.000280747 20 1 -0.000090820 0.000110633 0.000074491 21 1 -0.000030135 0.000005171 -0.000243778 22 1 -0.000022569 0.000129713 0.000032624 23 8 0.000240973 -0.000209167 0.000051581 24 6 -0.000045180 -0.000011415 -0.000122483 25 6 -0.000106246 0.000068469 -0.000051064 26 1 0.000021224 0.000017987 -0.000027205 27 1 -0.000066033 0.000108657 0.000010372 28 1 0.000003283 -0.000082498 0.000010542 29 6 -0.000080673 0.000001712 0.000060292 30 1 0.000057791 -0.000013634 0.000017372 31 1 -0.000087579 0.000005668 -0.000030298 32 1 -0.000093418 0.000090948 0.000064447 33 6 0.000077978 -0.000045676 -0.000013516 34 1 0.000085912 -0.000010956 -0.000010952 35 1 -0.000006211 -0.000043938 0.000018870 36 1 -0.000006158 -0.000018883 0.000014428 37 35 0.000065491 -0.000084983 -0.000070463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299708 RMS 0.000087970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435172 RMS 0.000089190 Search for a saddle point. Step number 50 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 13 14 16 19 20 21 22 23 25 29 31 32 33 34 36 37 38 40 41 42 43 44 45 46 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03854 -0.00039 0.00013 0.00170 0.00273 Eigenvalues --- 0.00318 0.00386 0.00463 0.00522 0.00736 Eigenvalues --- 0.00766 0.01177 0.01436 0.01767 0.02459 Eigenvalues --- 0.02922 0.03404 0.03469 0.03747 0.03993 Eigenvalues --- 0.04192 0.04254 0.04344 0.04368 0.04418 Eigenvalues --- 0.04507 0.04556 0.04572 0.04692 0.04708 Eigenvalues --- 0.04747 0.04782 0.04900 0.04907 0.04939 Eigenvalues --- 0.05378 0.05635 0.05855 0.06195 0.06780 Eigenvalues --- 0.06810 0.07103 0.07254 0.07746 0.08149 Eigenvalues --- 0.08569 0.09688 0.09826 0.10374 0.11020 Eigenvalues --- 0.11541 0.11611 0.11954 0.11961 0.12196 Eigenvalues --- 0.12417 0.12901 0.13206 0.13370 0.13803 Eigenvalues --- 0.13931 0.14337 0.14386 0.14812 0.15155 Eigenvalues --- 0.17044 0.17599 0.17985 0.19298 0.20024 Eigenvalues --- 0.22406 0.24217 0.24435 0.24983 0.25932 Eigenvalues --- 0.27456 0.31651 0.32522 0.32744 0.32833 Eigenvalues --- 0.33012 0.33039 0.33105 0.33259 0.33327 Eigenvalues --- 0.33408 0.33745 0.33922 0.34009 0.34034 Eigenvalues --- 0.34177 0.34225 0.34249 0.34356 0.34681 Eigenvalues --- 0.34804 0.34816 0.35193 0.35238 0.35414 Eigenvalues --- 0.35496 0.36409 0.39019 0.39533 0.40578 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71208 0.45259 0.39530 0.11930 -0.11692 A70 D22 A44 D26 D2 1 0.08944 -0.08260 -0.08209 0.07963 0.07470 RFO step: Lambda0=1.035277938D-08 Lambda=-4.77588514D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15957364 RMS(Int)= 0.01972524 Iteration 2 RMS(Cart)= 0.03871922 RMS(Int)= 0.00272476 Iteration 3 RMS(Cart)= 0.00162111 RMS(Int)= 0.00261288 Iteration 4 RMS(Cart)= 0.00000426 RMS(Int)= 0.00261288 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00261288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85626 0.00013 0.00000 0.00375 0.00453 2.86078 R2 2.89523 -0.00040 0.00000 -0.00396 -0.00678 2.88845 R3 2.08393 0.00002 0.00000 -0.00056 -0.00056 2.08337 R4 2.07460 0.00004 0.00000 -0.00008 -0.00008 2.07452 R5 2.72244 0.00002 0.00000 0.00086 0.00086 2.72330 R6 2.05777 0.00003 0.00000 -0.00003 -0.00003 2.05774 R7 4.44460 0.00001 0.00000 -0.00371 -0.00375 4.44085 R8 2.06643 -0.00001 0.00000 0.00023 0.00023 2.06666 R9 2.07120 0.00000 0.00000 0.00039 0.00039 2.07159 R10 2.40443 -0.00005 0.00000 -0.00608 -0.00608 2.39835 R11 2.07946 0.00006 0.00000 0.00051 0.00051 2.07996 R12 2.89866 0.00001 0.00000 -0.00025 -0.00025 2.89841 R13 2.07246 -0.00014 0.00000 -0.00034 -0.00111 2.07135 R14 2.07930 0.00000 0.00000 0.00035 0.00035 2.07965 R15 2.07979 -0.00001 0.00000 -0.00031 -0.00031 2.07948 R16 2.89908 0.00002 0.00000 -0.00011 -0.00011 2.89897 R17 2.07773 -0.00000 0.00000 -0.00025 -0.00025 2.07748 R18 2.89545 0.00003 0.00000 0.00072 0.00072 2.89617 R19 2.07756 -0.00001 0.00000 -0.00000 -0.00000 2.07756 R20 2.07346 0.00000 0.00000 0.00008 0.00008 2.07354 R21 2.07345 -0.00001 0.00000 -0.00006 -0.00006 2.07339 R22 2.07183 -0.00001 0.00000 -0.00015 -0.00015 2.07168 R23 5.47010 -0.00010 0.00000 -0.10789 -0.10645 5.36365 R24 2.68147 -0.00010 0.00000 0.00866 0.00866 2.69013 R25 2.62132 -0.00001 0.00000 0.00126 0.00126 2.62259 R26 2.93311 -0.00011 0.00000 0.00126 0.00126 2.93437 R27 2.92783 -0.00008 0.00000 -0.00109 -0.00109 2.92674 R28 2.93361 -0.00020 0.00000 -0.00057 -0.00057 2.93304 R29 2.07799 -0.00000 0.00000 0.00021 0.00021 2.07819 R30 2.07381 -0.00004 0.00000 -0.00004 -0.00004 2.07377 R31 2.07393 0.00002 0.00000 0.00025 0.00025 2.07418 R32 2.07431 -0.00005 0.00000 -0.00091 -0.00091 2.07341 R33 2.07787 -0.00001 0.00000 -0.00008 -0.00008 2.07779 R34 2.07390 -0.00011 0.00000 -0.00095 -0.00095 2.07296 R35 2.07404 -0.00004 0.00000 -0.00062 -0.00062 2.07342 R36 2.07341 0.00004 0.00000 -0.00040 -0.00040 2.07301 R37 2.07782 -0.00001 0.00000 -0.00044 -0.00044 2.07738 A1 2.03679 -0.00013 0.00000 -0.00708 -0.01755 2.01923 A2 1.80499 0.00003 0.00000 0.01207 0.01225 1.81724 A3 1.91142 0.00018 0.00000 -0.00325 0.00319 1.91461 A4 1.91364 -0.00007 0.00000 -0.00234 0.00445 1.91809 A5 1.93171 -0.00000 0.00000 -0.00235 -0.00319 1.92852 A6 1.85297 0.00000 0.00000 0.00499 0.00355 1.85653 A7 2.04951 0.00007 0.00000 -0.00407 -0.00426 2.04525 A8 1.98461 -0.00005 0.00000 0.00728 0.00675 1.99136 A9 1.82090 0.00006 0.00000 -0.01057 -0.01164 1.80927 A10 2.00734 -0.00006 0.00000 0.00323 0.00377 2.01111 A11 1.93582 -0.00005 0.00000 -0.00083 0.00364 1.93946 A12 1.60023 0.00004 0.00000 0.00450 0.00074 1.60097 A13 1.99794 -0.00018 0.00000 0.00281 0.00282 2.00076 A14 1.99130 0.00022 0.00000 -0.00544 -0.00542 1.98588 A15 1.80912 -0.00016 0.00000 0.00682 0.00682 1.81594 A16 1.93384 0.00000 0.00000 -0.00103 -0.00106 1.93278 A17 1.90016 0.00017 0.00000 0.00165 0.00161 1.90177 A18 1.81541 -0.00005 0.00000 -0.00460 -0.00460 1.81081 A19 1.90440 0.00004 0.00000 -0.00052 -0.00054 1.90386 A20 1.97142 -0.00008 0.00000 -0.00430 0.00320 1.97462 A21 1.90640 -0.00004 0.00000 -0.00508 -0.01660 1.88980 A22 1.90640 -0.00005 0.00000 0.00331 0.00052 1.90691 A23 1.85541 0.00003 0.00000 0.00484 0.00974 1.86516 A24 1.91617 0.00011 0.00000 0.00229 0.00405 1.92022 A25 1.91138 0.00000 0.00000 0.00153 0.00152 1.91290 A26 1.90820 0.00000 0.00000 -0.00456 -0.00455 1.90365 A27 1.97858 0.00001 0.00000 0.00371 0.00371 1.98229 A28 1.85031 0.00000 0.00000 0.00009 0.00009 1.85040 A29 1.90634 -0.00003 0.00000 -0.00090 -0.00090 1.90544 A30 1.90463 0.00002 0.00000 -0.00012 -0.00011 1.90452 A31 1.90566 -0.00003 0.00000 -0.00019 -0.00019 1.90547 A32 1.97700 0.00002 0.00000 -0.00078 -0.00078 1.97622 A33 1.90543 0.00001 0.00000 -0.00001 -0.00001 1.90543 A34 1.90989 -0.00000 0.00000 0.00124 0.00124 1.91113 A35 1.85104 -0.00000 0.00000 0.00016 0.00016 1.85120 A36 1.91057 0.00000 0.00000 -0.00036 -0.00036 1.91021 A37 1.93963 0.00000 0.00000 0.00034 0.00034 1.93997 A38 1.93968 0.00002 0.00000 -0.00015 -0.00015 1.93954 A39 1.94552 0.00000 0.00000 0.00047 0.00047 1.94599 A40 1.87652 -0.00001 0.00000 -0.00044 -0.00044 1.87608 A41 1.87974 -0.00001 0.00000 -0.00004 -0.00004 1.87970 A42 1.87972 -0.00001 0.00000 -0.00023 -0.00023 1.87949 A43 1.94014 0.00014 0.00000 0.11496 0.09677 2.03691 A44 1.98843 -0.00023 0.00000 -0.02405 -0.02405 1.96438 A45 1.93710 0.00012 0.00000 -0.00232 -0.00232 1.93479 A46 1.89238 0.00008 0.00000 0.00689 0.00689 1.89927 A47 1.95065 -0.00015 0.00000 0.00204 0.00204 1.95268 A48 1.89418 -0.00004 0.00000 -0.00242 -0.00243 1.89176 A49 1.89697 -0.00000 0.00000 -0.00138 -0.00139 1.89558 A50 1.89124 -0.00001 0.00000 -0.00295 -0.00296 1.88827 A51 1.97450 -0.00001 0.00000 -0.00080 -0.00080 1.97370 A52 1.92266 -0.00000 0.00000 -0.00029 -0.00029 1.92237 A53 1.91330 0.00000 0.00000 0.00073 0.00073 1.91403 A54 1.88354 -0.00002 0.00000 -0.00063 -0.00063 1.88291 A55 1.88881 0.00002 0.00000 -0.00080 -0.00080 1.88800 A56 1.87821 0.00001 0.00000 0.00191 0.00191 1.88012 A57 1.91664 0.00001 0.00000 0.00235 0.00234 1.91898 A58 1.97115 -0.00001 0.00000 -0.00243 -0.00243 1.96872 A59 1.91549 0.00004 0.00000 0.00260 0.00260 1.91809 A60 1.88946 -0.00002 0.00000 -0.00194 -0.00194 1.88753 A61 1.87869 -0.00001 0.00000 0.00133 0.00132 1.88002 A62 1.88989 -0.00001 0.00000 -0.00185 -0.00185 1.88804 A63 1.91466 -0.00012 0.00000 0.00031 0.00031 1.91497 A64 1.92764 -0.00001 0.00000 0.00185 0.00185 1.92949 A65 1.97008 0.00003 0.00000 -0.00150 -0.00150 1.96858 A66 1.88051 0.00005 0.00000 -0.00115 -0.00115 1.87936 A67 1.88709 0.00005 0.00000 0.00028 0.00028 1.88736 A68 1.88118 0.00001 0.00000 0.00018 0.00018 1.88136 A69 1.15168 -0.00014 0.00000 -0.03224 -0.04143 1.11025 A70 3.06987 -0.00022 0.00000 0.01254 0.01255 3.08242 A71 3.30167 0.00022 0.00000 -0.00245 -0.00244 3.29923 D1 -3.05131 0.00016 0.00000 0.07393 0.07015 -2.98115 D2 -0.63517 0.00008 0.00000 0.08358 0.07985 -0.55533 D3 1.08150 0.00013 0.00000 0.08596 0.07719 1.15869 D4 -0.94901 0.00002 0.00000 0.07567 0.07442 -0.87459 D5 1.46713 -0.00006 0.00000 0.08532 0.08411 1.55124 D6 -3.09938 -0.00001 0.00000 0.08770 0.08145 -3.01793 D7 1.02054 0.00012 0.00000 0.08587 0.08584 1.10638 D8 -2.84651 0.00003 0.00000 0.09551 0.09553 -2.75098 D9 -1.12983 0.00008 0.00000 0.09790 0.09288 -1.03696 D10 0.87183 0.00004 0.00000 0.22129 0.21782 1.08965 D11 2.99570 -0.00005 0.00000 0.22228 0.22024 -3.06724 D12 -1.14968 0.00000 0.00000 0.21861 0.21564 -0.93404 D13 -1.17170 0.00014 0.00000 0.21203 0.21023 -0.96147 D14 0.95217 0.00005 0.00000 0.21301 0.21265 1.16482 D15 3.08997 0.00011 0.00000 0.20934 0.20804 -2.98517 D16 3.07310 0.00017 0.00000 0.20874 0.20509 -3.00500 D17 -1.08621 0.00009 0.00000 0.20972 0.20751 -0.87871 D18 1.05159 0.00014 0.00000 0.20605 0.20291 1.25449 D19 3.13833 -0.00014 0.00000 0.01773 0.01690 -3.12795 D20 -0.89127 -0.00009 0.00000 0.01372 0.01288 -0.87839 D21 1.07111 -0.00015 0.00000 0.00983 0.00897 1.08008 D22 0.73141 -0.00006 0.00000 0.00638 0.00594 0.73735 D23 2.98499 -0.00001 0.00000 0.00237 0.00193 2.98692 D24 -1.33582 -0.00007 0.00000 -0.00153 -0.00199 -1.33780 D25 -1.05409 -0.00004 0.00000 -0.00019 0.00112 -1.05298 D26 1.19949 0.00000 0.00000 -0.00419 -0.00290 1.19658 D27 -3.12132 -0.00006 0.00000 -0.00809 -0.00681 -3.12813 D28 -0.47814 -0.00008 0.00000 -0.13260 -0.13185 -0.60999 D29 -2.70070 -0.00018 0.00000 -0.11992 -0.12102 -2.82172 D30 1.52909 -0.00011 0.00000 -0.12528 -0.12635 1.40274 D31 1.66652 -0.00044 0.00000 -0.07604 -0.07605 1.59047 D32 -0.50266 -0.00025 0.00000 -0.08538 -0.08534 -0.58800 D33 -2.56163 -0.00032 0.00000 -0.07977 -0.07980 -2.64143 D34 -0.99887 -0.00003 0.00000 0.04442 0.04062 -0.95824 D35 1.02143 -0.00002 0.00000 0.04281 0.03902 1.06045 D36 -3.13257 0.00001 0.00000 0.04189 0.03808 -3.09449 D37 1.12388 -0.00006 0.00000 0.04323 0.04246 1.16634 D38 -3.13901 -0.00006 0.00000 0.04163 0.04085 -3.09816 D39 -1.00983 -0.00003 0.00000 0.04070 0.03992 -0.96991 D40 -3.13120 0.00000 0.00000 0.05226 0.05684 -3.07436 D41 -1.11090 0.00000 0.00000 0.05065 0.05523 -1.05567 D42 1.01828 0.00003 0.00000 0.04972 0.05430 1.07258 D43 0.51260 0.00004 0.00000 -0.27808 -0.28432 0.22828 D44 -1.54001 -0.00000 0.00000 -0.27751 -0.28042 -1.82042 D45 2.68316 -0.00002 0.00000 -0.28536 -0.28875 2.39441 D46 1.01469 -0.00003 0.00000 0.02587 0.02587 1.04055 D47 -3.13548 -0.00003 0.00000 0.02679 0.02679 -3.10870 D48 -1.00176 -0.00001 0.00000 0.02579 0.02579 -0.97598 D49 -1.12182 -0.00001 0.00000 0.02200 0.02200 -1.09981 D50 1.01120 -0.00002 0.00000 0.02292 0.02292 1.03412 D51 -3.13827 0.00000 0.00000 0.02192 0.02192 -3.11634 D52 -3.13733 -0.00000 0.00000 0.02246 0.02246 -3.11487 D53 -1.00431 -0.00001 0.00000 0.02338 0.02338 -0.98093 D54 1.12941 0.00001 0.00000 0.02238 0.02238 1.15179 D55 -1.04065 0.00001 0.00000 0.01832 0.01832 -1.02233 D56 1.04841 0.00001 0.00000 0.01790 0.01790 1.06632 D57 -3.13770 0.00001 0.00000 0.01783 0.01783 -3.11988 D58 1.09000 -0.00001 0.00000 0.01845 0.01845 1.10845 D59 -3.10412 -0.00001 0.00000 0.01803 0.01803 -3.08609 D60 -1.00705 -0.00001 0.00000 0.01795 0.01795 -0.98910 D61 3.11168 -0.00001 0.00000 0.01913 0.01913 3.13081 D62 -1.08245 -0.00001 0.00000 0.01871 0.01871 -1.06374 D63 1.01462 -0.00001 0.00000 0.01863 0.01863 1.03326 D64 -0.01824 0.00008 0.00000 0.26912 0.27830 0.26006 D65 1.14137 -0.00001 0.00000 0.11016 0.11016 1.25153 D66 -3.06288 0.00007 0.00000 0.11012 0.11011 -2.95277 D67 -0.97943 0.00001 0.00000 0.11215 0.11216 -0.86726 D68 3.09434 0.00005 0.00000 -0.01275 -0.01275 3.08159 D69 -1.07910 0.00002 0.00000 -0.01431 -0.01431 -1.09342 D70 0.98453 0.00003 0.00000 -0.01171 -0.01171 0.97282 D71 1.01649 -0.00010 0.00000 -0.01830 -0.01830 0.99818 D72 3.12623 -0.00013 0.00000 -0.01986 -0.01986 3.10637 D73 -1.09332 -0.00012 0.00000 -0.01726 -0.01726 -1.11058 D74 -1.03689 -0.00006 0.00000 -0.01266 -0.01266 -1.04955 D75 1.07286 -0.00009 0.00000 -0.01422 -0.01422 1.05863 D76 3.13649 -0.00008 0.00000 -0.01162 -0.01162 3.12487 D77 1.05196 -0.00014 0.00000 -0.01500 -0.01500 1.03696 D78 -3.12047 -0.00016 0.00000 -0.01745 -0.01745 -3.13792 D79 -1.00997 -0.00015 0.00000 -0.01960 -0.01960 -1.02958 D80 -3.12546 0.00003 0.00000 -0.01518 -0.01518 -3.14064 D81 -1.01470 0.00002 0.00000 -0.01763 -0.01763 -1.03233 D82 1.09579 0.00002 0.00000 -0.01978 -0.01978 1.07601 D83 -1.06843 0.00001 0.00000 -0.01980 -0.01979 -1.08823 D84 1.04233 -0.00001 0.00000 -0.02225 -0.02225 1.02008 D85 -3.13037 -0.00001 0.00000 -0.02440 -0.02440 3.12842 D86 -0.98725 0.00001 0.00000 -0.01820 -0.01820 -1.00546 D87 1.08306 -0.00001 0.00000 -0.01829 -0.01829 1.06477 D88 -3.09287 0.00001 0.00000 -0.01777 -0.01777 -3.11064 D89 -3.13107 -0.00003 0.00000 -0.01566 -0.01565 3.13646 D90 -1.06075 -0.00005 0.00000 -0.01575 -0.01574 -1.07650 D91 1.04650 -0.00003 0.00000 -0.01522 -0.01522 1.03128 D92 1.09687 0.00002 0.00000 -0.01036 -0.01036 1.08651 D93 -3.11600 -0.00000 0.00000 -0.01045 -0.01045 -3.12645 D94 -1.00875 0.00002 0.00000 -0.00993 -0.00993 -1.01868 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.823349 0.001800 NO RMS Displacement 0.187577 0.001200 NO Predicted change in Energy=-4.311083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065142 -0.263519 0.151337 2 6 0 0.178380 -0.071200 1.648656 3 6 0 1.498091 0.141155 2.187225 4 1 0 1.533141 0.261680 3.273625 5 1 0 2.235570 -0.598644 1.854710 6 1 0 -0.603797 0.553627 2.077042 7 6 0 -1.356264 -0.267098 -0.410723 8 1 0 -1.820900 0.712403 -0.220552 9 6 0 -1.409335 -0.568945 -1.913563 10 1 0 -0.763486 0.138553 -2.455258 11 1 0 -0.984686 -1.567797 -2.094890 12 6 0 -2.825045 -0.510482 -2.501536 13 1 0 -3.239731 0.495579 -2.345146 14 6 0 -2.874825 -0.858128 -3.993342 15 1 0 -2.241431 -0.180221 -4.579220 16 1 0 -2.518711 -1.880193 -4.173330 17 1 0 -3.894794 -0.786327 -4.388752 18 1 0 -3.476458 -1.198191 -1.943506 19 1 0 -1.942691 -1.009973 0.142179 20 1 0 0.633935 0.580680 -0.272040 21 1 0 0.598331 -1.175927 -0.145924 22 1 0 1.884304 1.219174 1.639998 23 8 0 2.386607 2.294082 0.853377 24 6 0 2.140480 3.533648 1.426893 25 6 0 3.036676 3.752619 2.675928 26 1 0 2.914713 4.749135 3.124806 27 1 0 2.802229 3.005653 3.444918 28 1 0 4.091715 3.628237 2.399947 29 6 0 2.468021 4.637374 0.390950 30 1 0 1.846706 4.507117 -0.503951 31 1 0 2.298664 5.651413 0.780808 32 1 0 3.517907 4.560239 0.082547 33 6 0 0.655258 3.690932 1.849247 34 1 0 0.005027 3.544706 0.977648 35 1 0 0.385340 2.934864 2.596838 36 1 0 0.436656 4.679611 2.277261 37 35 0 -0.794136 -2.018906 2.533609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513860 0.000000 3 C 2.522289 1.441107 0.000000 4 H 3.489920 2.141661 1.093627 0.000000 5 H 2.779307 2.133703 1.096241 1.801911 0.000000 6 H 2.196258 1.088910 2.144810 2.466485 3.072323 7 C 1.528502 2.575762 3.881153 4.711973 4.259505 8 H 2.155894 2.846943 4.139977 4.864361 4.741361 9 C 2.555617 3.931665 5.076793 6.021214 5.242718 10 H 2.764529 4.215829 5.164047 6.173310 5.302228 11 H 2.801573 4.196028 5.236526 6.205432 5.187354 12 C 3.930891 5.141753 6.410820 7.276160 6.677910 13 H 4.210801 5.287265 6.566198 7.376016 6.986776 14 C 5.116183 6.463238 7.636777 8.572802 7.770661 15 H 5.263590 6.682350 7.737705 8.724095 7.849463 16 H 5.290810 6.666504 7.789557 8.744270 7.783497 17 H 6.047051 7.317953 8.554934 9.448429 8.751994 18 H 4.219586 5.247054 6.603251 7.378737 6.885722 19 H 2.142118 2.765811 4.164888 4.848140 4.534294 20 H 1.102472 2.078833 2.643469 3.671794 2.911890 21 H 1.097790 2.148789 2.826279 3.825428 2.648838 22 H 2.779180 2.138999 1.269150 1.925836 1.863854 23 O 3.524682 3.332161 2.683972 3.273632 3.064856 24 C 4.511380 4.110225 3.535503 3.805924 4.155467 25 C 5.597583 4.883312 3.955850 3.847663 4.499962 26 H 6.487547 5.736041 4.911146 4.697674 5.538331 27 H 5.387654 4.424722 3.389383 3.028087 3.980053 28 H 6.034510 5.437322 4.351078 4.317791 4.648557 29 C 5.463515 5.384696 4.937951 5.322642 5.441738 30 H 5.134427 5.327102 5.140582 5.691409 5.637667 31 H 6.353839 6.164176 5.742984 5.987435 6.341960 32 H 5.932535 5.920758 5.295057 5.709631 5.603483 33 C 4.343825 3.797537 3.664084 3.815665 4.571419 34 H 3.897304 3.681722 3.908513 4.287762 4.786638 35 H 4.038893 3.158845 3.034931 2.986871 4.057066 36 H 5.393710 4.799172 4.661795 4.659736 5.592371 37 Br 3.081389 2.349997 3.168619 3.341394 3.414259 6 7 8 9 10 6 H 0.000000 7 C 2.725578 0.000000 8 H 2.604897 1.100669 0.000000 9 C 4.223031 1.533772 2.162759 0.000000 10 H 4.554067 2.167039 2.537979 1.100503 0.000000 11 H 4.695799 2.160163 3.067851 1.100414 1.757960 12 C 5.199005 2.566720 2.776084 1.534068 2.161808 13 H 5.148521 2.805551 2.563981 2.160978 2.504272 14 C 6.633263 3.935797 4.220340 2.560619 2.795859 15 H 6.893925 4.262327 4.468961 2.819435 2.607135 16 H 6.975495 4.255651 4.778384 2.838421 3.179296 17 H 7.377847 4.747467 4.890922 3.514445 3.794587 18 H 5.242695 2.776973 3.059381 2.160983 3.067408 19 H 2.825098 1.096112 1.764366 2.169113 3.075112 20 H 2.655353 2.167683 2.458905 2.862025 2.629582 21 H 3.062360 2.171758 3.069859 2.742936 2.985871 22 H 2.612395 4.112875 4.176960 5.164612 4.994963 23 O 3.670022 4.708150 4.621488 5.501096 5.051381 24 C 4.102960 5.481763 5.134787 6.371115 5.918681 25 C 4.883161 6.706971 6.420946 7.714036 7.337013 26 H 5.574945 7.476884 7.064888 8.506734 8.119342 27 H 4.414129 6.547514 6.329928 7.695995 7.466369 28 H 5.621862 7.263193 7.094231 8.153788 7.702200 29 C 5.381075 6.270700 5.845868 6.888427 6.227594 30 H 5.319453 5.749855 5.285026 6.193159 5.450234 31 H 6.007656 7.057408 6.509021 7.726690 7.088054 32 H 6.084357 6.877794 6.587911 7.387199 6.657484 33 C 3.388185 4.981936 4.391704 6.047134 5.758558 34 H 3.244362 4.279081 3.576539 5.223183 4.896665 35 H 2.630375 4.725587 4.212424 5.986757 5.887515 36 H 4.259856 5.908447 5.203303 6.965488 6.667704 37 Br 2.619657 3.471875 4.012442 4.717860 5.435472 11 12 13 14 15 11 H 0.000000 12 C 2.161065 0.000000 13 H 3.066819 1.099355 0.000000 14 C 2.771350 1.532586 2.163845 0.000000 15 H 3.110735 2.183220 2.538581 1.097269 0.000000 16 H 2.602065 2.182853 3.083248 1.097192 1.769615 17 H 3.786982 2.186787 2.499743 1.096285 1.771229 18 H 2.523580 1.099399 1.756762 2.163200 3.083593 19 H 2.496681 2.831478 3.183675 4.241988 4.803055 20 H 3.249410 4.257444 4.394348 5.313158 5.234357 21 H 2.541254 4.208471 4.728767 5.192922 5.358152 22 H 5.472449 6.505535 6.531515 7.661528 7.593330 23 O 5.913713 6.803113 6.717205 7.817274 7.553411 24 C 6.942216 7.512922 7.239117 8.591853 8.310677 25 C 8.199931 8.907296 8.672530 10.034141 9.796060 26 H 9.074919 9.605421 9.267701 10.753054 10.499351 27 H 8.120754 8.910092 8.736738 10.123510 9.998754 28 H 8.542375 9.433722 9.277907 10.465863 10.164736 29 C 7.523612 7.929909 7.564332 8.829981 8.372021 30 H 6.888574 7.140862 6.734558 7.953273 7.435846 31 H 8.436054 8.659973 8.187065 9.588098 9.129639 32 H 7.909956 8.521898 8.251111 9.318723 8.796250 33 C 6.774943 6.978087 6.555467 8.203126 8.043744 34 H 6.046297 6.046369 5.555771 7.238040 7.056942 35 H 6.645543 6.940490 6.596549 8.273206 8.252241 36 H 7.756676 7.772558 7.237996 8.997384 8.820512 37 Br 4.654332 5.634946 6.008812 6.948220 7.487841 16 17 18 19 20 16 H 0.000000 17 H 1.771032 0.000000 18 H 2.520818 2.514730 0.000000 19 H 4.439899 4.938629 2.595756 0.000000 20 H 5.587051 6.270997 4.780534 3.056265 0.000000 21 H 5.141201 6.192055 4.453729 2.562682 1.761488 22 H 7.923850 8.588704 6.886430 4.675302 2.372127 23 O 8.170343 8.742130 7.375233 5.492305 2.697067 24 C 9.076356 9.429128 8.080835 6.242377 3.725060 25 C 10.464379 10.888388 9.395243 7.341407 4.952259 26 H 11.257569 11.552674 10.094827 8.102948 5.840935 27 H 10.498648 10.981604 9.280589 7.039006 4.939410 28 H 10.828135 11.373616 9.971822 7.938802 5.327604 29 C 9.390358 9.630550 8.651031 7.169993 4.501133 30 H 8.562648 8.722216 7.934666 6.724232 4.116006 31 H 10.221334 10.321229 9.364347 7.922816 5.439866 32 H 9.799613 10.174794 9.283618 7.800574 4.927466 33 C 8.796758 8.925327 7.440402 5.635773 3.764834 34 H 7.895021 7.922417 6.568786 5.023616 3.277605 35 H 8.800765 8.998071 7.253299 5.196809 3.719468 36 H 9.663092 9.647469 8.226536 6.526196 4.831054 37 Br 6.926502 7.684557 5.283274 2.838320 4.082756 21 22 23 24 25 21 H 0.000000 22 H 3.252653 0.000000 23 O 4.029577 1.423555 0.000000 24 C 5.199238 2.338339 1.387813 0.000000 25 C 6.180528 2.969757 2.423141 1.552804 0.000000 26 H 7.153297 3.965731 3.386085 2.227050 1.099732 27 H 5.936070 2.700339 2.719405 2.188405 1.097392 28 H 6.462599 3.354665 2.660685 2.182452 1.097609 29 C 6.130126 3.685775 2.389871 1.548765 2.515409 30 H 5.829547 3.925367 2.651671 2.182225 3.478063 31 H 7.096656 4.533723 3.359266 2.219769 2.782365 32 H 6.440476 4.032001 2.647544 2.181389 2.758524 33 C 5.260253 2.768379 2.437317 1.552097 2.521578 34 H 4.888639 3.062431 2.692848 2.182225 3.481131 35 H 4.946383 2.471037 2.730445 2.192677 2.775709 36 H 6.339186 3.804788 3.394187 2.222470 2.788969 37 Br 3.135199 4.296247 5.616242 6.377119 6.928626 26 27 28 29 30 26 H 0.000000 27 H 1.776191 0.000000 28 H 1.779654 1.772668 0.000000 29 C 2.772362 3.478639 2.773231 0.000000 30 H 3.790394 4.331396 3.774271 1.097200 0.000000 31 H 2.586106 3.788285 3.151171 1.099520 1.778844 32 H 3.107227 3.772860 2.562854 1.096961 1.771925 33 C 2.802138 2.761387 3.480867 2.511671 2.761023 34 H 3.811457 3.768599 4.327925 2.757622 2.552088 35 H 3.157223 2.562343 3.775811 3.478799 3.771268 36 H 2.619910 3.124339 3.805246 2.772435 3.123001 37 Br 7.740248 6.245840 7.468576 7.716133 7.667450 31 32 33 34 35 31 H 0.000000 32 H 1.778983 0.000000 33 C 2.772333 3.474433 0.000000 34 H 3.120534 3.764684 1.097209 0.000000 35 H 3.786609 4.333184 1.096990 1.771531 0.000000 36 H 2.578923 3.784855 1.099304 1.778569 1.774515 37 Br 8.454082 8.239330 5.930543 5.832105 5.092641 36 37 36 H 0.000000 37 Br 6.815474 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.721168 0.167478 -0.616142 2 6 0 0.037609 -1.006725 -0.035387 3 6 0 1.188688 -1.473209 -0.766276 4 1 0 1.697235 -2.330782 -0.316867 5 1 0 0.994411 -1.651005 -1.830414 6 1 0 0.159514 -0.966316 1.045923 7 6 0 -1.796193 0.773308 0.285861 8 1 0 -1.320475 1.172134 1.194763 9 6 0 -2.597338 1.888846 -0.396925 10 1 0 -1.908648 2.658835 -0.776305 11 1 0 -3.107679 1.476089 -1.280156 12 6 0 -3.634943 2.548720 0.520304 13 1 0 -3.122724 2.985410 1.389508 14 6 0 -4.462154 3.630500 -0.182755 15 1 0 -3.818187 4.423390 -0.583544 16 1 0 -5.029967 3.210791 -1.022555 17 1 0 -5.178420 4.097727 0.503178 18 1 0 -4.307067 1.775876 0.919856 19 1 0 -2.469441 -0.030344 0.605773 20 1 0 0.060502 0.916736 -0.823625 21 1 0 -1.147784 -0.111941 -1.588287 22 1 0 1.977625 -0.479065 -0.765614 23 8 0 2.746243 0.704827 -0.950367 24 6 0 3.679481 0.896390 0.058788 25 6 0 4.840999 -0.127218 -0.060813 26 1 0 5.632886 0.029981 0.685923 27 1 0 4.458965 -1.148482 0.063037 28 1 0 5.292857 -0.058232 -1.058716 29 6 0 4.269681 2.322431 -0.070606 30 1 0 3.468819 3.067907 0.011453 31 1 0 5.023182 2.543153 0.699109 32 1 0 4.739563 2.444181 -1.054329 33 6 0 3.043418 0.761299 1.468106 34 1 0 2.222398 1.481378 1.574308 35 1 0 2.625496 -0.243366 1.607303 36 1 0 3.763313 0.941030 2.279227 37 35 0 -1.593280 -2.689561 0.139973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4343260 0.2496244 0.1680552 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1108.0584544820 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999936 0.000170 -0.001158 -0.011220 Ang= 1.29 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21676032. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1951 1267. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 6.22D-15 for 2266 2240. Error on total polarization charges = 0.01069 SCF Done: E(RB3LYP) = -3080.64460980 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0068 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 0.000969529 0.000559380 0.000238979 2 6 0.001026331 -0.000341378 -0.000646764 3 6 -0.000064513 -0.000370268 0.000254132 4 1 -0.000095252 0.000047807 -0.000002762 5 1 0.000130588 0.000065053 0.000074812 6 1 0.000169893 0.000143031 -0.000261461 7 6 -0.000794989 0.000457796 -0.000653590 8 1 -0.000241846 -0.000440727 0.000351007 9 6 0.000055941 -0.000259461 0.000073317 10 1 -0.000068428 0.000082832 0.000012069 11 1 0.000132920 0.000003520 -0.000088909 12 6 0.000051770 -0.000066421 0.000067029 13 1 -0.000018472 0.000040337 -0.000032649 14 6 0.000030839 0.000068753 0.000091269 15 1 -0.000067162 0.000085048 0.000011616 16 1 0.000065127 0.000019260 0.000026465 17 1 -0.000050027 -0.000031196 0.000025846 18 1 -0.000017878 0.000006017 -0.000009964 19 1 -0.001275589 -0.000162123 -0.000756401 20 1 -0.000128554 -0.000147554 0.000088684 21 1 0.000237518 0.000055602 0.000686067 22 1 0.000244613 -0.000208655 -0.000079930 23 8 -0.000552359 0.000384315 0.000043409 24 6 0.000263314 -0.000033096 0.000445893 25 6 -0.000185052 0.000066823 -0.000038812 26 1 -0.000006399 -0.000014344 0.000049290 27 1 0.000154645 -0.000148950 0.000021565 28 1 -0.000180429 -0.000007796 0.000061595 29 6 0.000183581 0.000234747 -0.000085521 30 1 -0.000080170 -0.000221198 -0.000159121 31 1 0.000031002 -0.000005499 0.000072982 32 1 0.000293157 -0.000136290 -0.000227204 33 6 -0.000118697 -0.000061561 0.000232409 34 1 -0.000339802 0.000058886 -0.000181753 35 1 0.000133179 0.000276258 0.000097614 36 1 -0.000013622 0.000052729 -0.000086769 37 35 0.000125294 -0.000051680 0.000285560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275589 RMS 0.000294190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002507420 RMS 0.000303801 Search for a saddle point. Step number 51 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 17 18 20 21 24 25 28 30 31 35 36 43 47 48 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03864 0.00085 0.00101 0.00190 0.00279 Eigenvalues --- 0.00300 0.00375 0.00401 0.00479 0.00540 Eigenvalues --- 0.00791 0.01123 0.01430 0.01757 0.02440 Eigenvalues --- 0.02893 0.03337 0.03412 0.03757 0.03998 Eigenvalues --- 0.04186 0.04256 0.04344 0.04370 0.04420 Eigenvalues --- 0.04526 0.04555 0.04573 0.04694 0.04713 Eigenvalues --- 0.04747 0.04782 0.04899 0.04906 0.04939 Eigenvalues --- 0.05402 0.05624 0.05849 0.06194 0.06773 Eigenvalues --- 0.06811 0.07103 0.07257 0.07702 0.08136 Eigenvalues --- 0.08609 0.09697 0.09862 0.10394 0.11050 Eigenvalues --- 0.11542 0.11622 0.11954 0.11960 0.12188 Eigenvalues --- 0.12415 0.12923 0.13224 0.13371 0.13802 Eigenvalues --- 0.13967 0.14338 0.14388 0.14821 0.15154 Eigenvalues --- 0.17044 0.17602 0.17997 0.19410 0.20023 Eigenvalues --- 0.22412 0.24215 0.24437 0.24986 0.25932 Eigenvalues --- 0.27551 0.31684 0.32691 0.32746 0.32833 Eigenvalues --- 0.33012 0.33039 0.33106 0.33259 0.33327 Eigenvalues --- 0.33409 0.33756 0.33924 0.34010 0.34038 Eigenvalues --- 0.34178 0.34226 0.34251 0.34357 0.34682 Eigenvalues --- 0.34806 0.34817 0.35193 0.35240 0.35416 Eigenvalues --- 0.35499 0.36419 0.39021 0.39545 0.40586 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 D20 1 0.71193 -0.45066 -0.39526 0.11700 -0.11655 A70 D22 D26 A44 A18 1 -0.09042 0.08303 -0.08258 0.08117 0.07522 RFO step: Lambda0=2.588343540D-07 Lambda=-5.72332224D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13119890 RMS(Int)= 0.00796021 Iteration 2 RMS(Cart)= 0.01326049 RMS(Int)= 0.00050391 Iteration 3 RMS(Cart)= 0.00011340 RMS(Int)= 0.00050145 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00050145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86078 -0.00044 0.00000 -0.00305 -0.00279 2.85799 R2 2.88845 0.00180 0.00000 0.00655 0.00610 2.89455 R3 2.08337 -0.00022 0.00000 -0.00011 -0.00011 2.08326 R4 2.07452 -0.00012 0.00000 -0.00021 -0.00021 2.07431 R5 2.72330 0.00001 0.00000 -0.00069 -0.00069 2.72261 R6 2.05774 -0.00014 0.00000 0.00012 0.00012 2.05786 R7 4.44085 0.00006 0.00000 0.00290 0.00289 4.44374 R8 2.06666 0.00000 0.00000 -0.00020 -0.00020 2.06645 R9 2.07159 0.00002 0.00000 -0.00018 -0.00018 2.07142 R10 2.39835 0.00012 0.00000 0.00392 0.00392 2.40226 R11 2.07996 -0.00023 0.00000 -0.00047 -0.00047 2.07949 R12 2.89841 -0.00018 0.00000 -0.00011 -0.00011 2.89829 R13 2.07135 0.00041 0.00000 0.00139 0.00129 2.07265 R14 2.07965 0.00000 0.00000 -0.00012 -0.00012 2.07953 R15 2.07948 0.00006 0.00000 0.00011 0.00011 2.07959 R16 2.89897 -0.00007 0.00000 0.00012 0.00012 2.89909 R17 2.07748 0.00004 0.00000 0.00028 0.00028 2.07776 R18 2.89617 -0.00019 0.00000 -0.00065 -0.00065 2.89552 R19 2.07756 0.00000 0.00000 -0.00007 -0.00007 2.07749 R20 2.07354 0.00000 0.00000 -0.00010 -0.00010 2.07344 R21 2.07339 0.00000 0.00000 0.00009 0.00009 2.07348 R22 2.07168 0.00003 0.00000 0.00013 0.00013 2.07181 R23 5.36365 0.00051 0.00000 0.07405 0.07420 5.43785 R24 2.69013 0.00011 0.00000 -0.00520 -0.00520 2.68493 R25 2.62259 0.00008 0.00000 -0.00116 -0.00116 2.62142 R26 2.93437 -0.00007 0.00000 -0.00164 -0.00164 2.93273 R27 2.92674 0.00028 0.00000 0.00084 0.00084 2.92758 R28 2.93304 0.00036 0.00000 0.00039 0.00039 2.93343 R29 2.07819 0.00001 0.00000 -0.00016 -0.00016 2.07803 R30 2.07377 0.00008 0.00000 0.00016 0.00016 2.07393 R31 2.07418 -0.00019 0.00000 -0.00026 -0.00026 2.07392 R32 2.07341 0.00020 0.00000 0.00062 0.00062 2.07403 R33 2.07779 0.00001 0.00000 0.00004 0.00004 2.07783 R34 2.07296 0.00036 0.00000 0.00095 0.00095 2.07390 R35 2.07342 0.00034 0.00000 0.00043 0.00043 2.07385 R36 2.07301 -0.00016 0.00000 0.00028 0.00028 2.07329 R37 2.07738 0.00002 0.00000 0.00040 0.00040 2.07779 A1 2.01923 0.00028 0.00000 0.01155 0.00968 2.02891 A2 1.81724 -0.00021 0.00000 -0.00583 -0.00595 1.81129 A3 1.91461 -0.00044 0.00000 -0.00420 -0.00294 1.91167 A4 1.91809 0.00014 0.00000 -0.00623 -0.00491 1.91319 A5 1.92852 0.00013 0.00000 0.00373 0.00348 1.93200 A6 1.85653 0.00007 0.00000 -0.00055 -0.00081 1.85571 A7 2.04525 0.00062 0.00000 0.00579 0.00566 2.05092 A8 1.99136 -0.00034 0.00000 -0.00497 -0.00511 1.98625 A9 1.80927 -0.00024 0.00000 0.00522 0.00531 1.81458 A10 2.01111 -0.00017 0.00000 -0.00371 -0.00354 2.00758 A11 1.93946 -0.00011 0.00000 -0.00421 -0.00348 1.93598 A12 1.60097 0.00009 0.00000 0.00193 0.00112 1.60208 A13 2.00076 -0.00013 0.00000 -0.00279 -0.00279 1.99797 A14 1.98588 0.00005 0.00000 0.00433 0.00432 1.99020 A15 1.81594 0.00023 0.00000 -0.00263 -0.00263 1.81331 A16 1.93278 0.00004 0.00000 0.00104 0.00105 1.93383 A17 1.90177 -0.00001 0.00000 0.00195 0.00195 1.90372 A18 1.81081 -0.00018 0.00000 -0.00216 -0.00215 1.80866 A19 1.90386 0.00005 0.00000 -0.00060 -0.00075 1.90311 A20 1.97462 -0.00003 0.00000 -0.00440 -0.00284 1.97178 A21 1.88980 0.00028 0.00000 0.01664 0.01456 1.90436 A22 1.90691 0.00009 0.00000 -0.00067 -0.00120 1.90571 A23 1.86516 -0.00019 0.00000 -0.00893 -0.00793 1.85723 A24 1.92022 -0.00021 0.00000 -0.00227 -0.00214 1.91808 A25 1.91290 0.00006 0.00000 -0.00168 -0.00169 1.91122 A26 1.90365 0.00022 0.00000 0.00384 0.00384 1.90749 A27 1.98229 -0.00044 0.00000 -0.00292 -0.00292 1.97937 A28 1.85040 -0.00008 0.00000 -0.00000 -0.00000 1.85039 A29 1.90544 0.00016 0.00000 0.00026 0.00025 1.90569 A30 1.90452 0.00011 0.00000 0.00072 0.00072 1.90524 A31 1.90547 0.00005 0.00000 0.00005 0.00005 1.90552 A32 1.97622 0.00006 0.00000 0.00082 0.00082 1.97704 A33 1.90543 -0.00006 0.00000 -0.00003 -0.00003 1.90539 A34 1.91113 -0.00009 0.00000 -0.00151 -0.00151 1.90962 A35 1.85120 0.00001 0.00000 -0.00016 -0.00016 1.85104 A36 1.91021 0.00002 0.00000 0.00077 0.00077 1.91098 A37 1.93997 -0.00003 0.00000 -0.00019 -0.00019 1.93977 A38 1.93954 -0.00004 0.00000 0.00011 0.00011 1.93964 A39 1.94599 -0.00003 0.00000 -0.00045 -0.00045 1.94554 A40 1.87608 0.00005 0.00000 0.00040 0.00040 1.87648 A41 1.87970 0.00002 0.00000 0.00004 0.00004 1.87974 A42 1.87949 0.00004 0.00000 0.00014 0.00014 1.87963 A43 2.03691 -0.00063 0.00000 -0.04342 -0.04620 1.99071 A44 1.96438 0.00251 0.00000 0.02450 0.02450 1.98888 A45 1.93479 0.00006 0.00000 0.00224 0.00225 1.93703 A46 1.89927 -0.00062 0.00000 -0.00590 -0.00590 1.89337 A47 1.95268 0.00050 0.00000 -0.00109 -0.00109 1.95159 A48 1.89176 0.00029 0.00000 0.00268 0.00268 1.89444 A49 1.89558 -0.00035 0.00000 0.00025 0.00025 1.89583 A50 1.88827 0.00013 0.00000 0.00197 0.00196 1.89023 A51 1.97370 0.00006 0.00000 0.00095 0.00095 1.97465 A52 1.92237 0.00007 0.00000 0.00073 0.00073 1.92309 A53 1.91403 -0.00003 0.00000 -0.00137 -0.00137 1.91265 A54 1.88291 -0.00001 0.00000 0.00021 0.00020 1.88312 A55 1.88800 -0.00000 0.00000 0.00103 0.00103 1.88904 A56 1.88012 -0.00010 0.00000 -0.00164 -0.00164 1.87848 A57 1.91898 -0.00022 0.00000 -0.00376 -0.00376 1.91522 A58 1.96872 0.00002 0.00000 0.00204 0.00204 1.97076 A59 1.91809 0.00001 0.00000 -0.00013 -0.00013 1.91795 A60 1.88753 0.00016 0.00000 0.00207 0.00208 1.88960 A61 1.88002 -0.00002 0.00000 -0.00152 -0.00153 1.87849 A62 1.88804 0.00006 0.00000 0.00124 0.00124 1.88928 A63 1.91497 0.00029 0.00000 0.00001 0.00001 1.91498 A64 1.92949 -0.00004 0.00000 -0.00151 -0.00151 1.92798 A65 1.96858 -0.00012 0.00000 0.00099 0.00099 1.96956 A66 1.87936 0.00002 0.00000 0.00153 0.00153 1.88089 A67 1.88736 -0.00014 0.00000 -0.00044 -0.00044 1.88692 A68 1.88136 -0.00002 0.00000 -0.00052 -0.00052 1.88084 A69 1.11025 0.00056 0.00000 0.02017 0.01843 1.12868 A70 3.08242 0.00006 0.00000 -0.00388 -0.00389 3.07854 A71 3.29923 0.00107 0.00000 0.01837 0.01837 3.31760 D1 -2.98115 -0.00029 0.00000 -0.01883 -0.01953 -3.00069 D2 -0.55533 -0.00022 0.00000 -0.02422 -0.02496 -0.58029 D3 1.15869 -0.00034 0.00000 -0.02102 -0.02272 1.13598 D4 -0.87459 -0.00010 0.00000 -0.02409 -0.02434 -0.89893 D5 1.55124 -0.00004 0.00000 -0.02948 -0.02977 1.52147 D6 -3.01793 -0.00016 0.00000 -0.02627 -0.02752 -3.04545 D7 1.10638 -0.00031 0.00000 -0.02943 -0.02947 1.07692 D8 -2.75098 -0.00025 0.00000 -0.03482 -0.03489 -2.78587 D9 -1.03696 -0.00037 0.00000 -0.03162 -0.03265 -1.06960 D10 1.08965 -0.00017 0.00000 -0.09747 -0.09832 0.99133 D11 -3.06724 -0.00003 0.00000 -0.10172 -0.10229 3.11366 D12 -0.93404 -0.00012 0.00000 -0.09563 -0.09646 -1.03051 D13 -0.96147 -0.00018 0.00000 -0.09300 -0.09338 -1.05486 D14 1.16482 -0.00004 0.00000 -0.09724 -0.09735 1.06747 D15 -2.98517 -0.00013 0.00000 -0.09115 -0.09153 -3.07670 D16 -3.00500 -0.00043 0.00000 -0.09078 -0.09149 -3.09649 D17 -0.87871 -0.00030 0.00000 -0.09503 -0.09546 -0.97417 D18 1.25449 -0.00038 0.00000 -0.08894 -0.08964 1.16485 D19 -3.12795 -0.00003 0.00000 -0.01130 -0.01156 -3.13951 D20 -0.87839 -0.00004 0.00000 -0.00832 -0.00858 -0.88697 D21 1.08008 -0.00010 0.00000 -0.01044 -0.01071 1.06937 D22 0.73735 -0.00003 0.00000 -0.00540 -0.00550 0.73185 D23 2.98692 -0.00005 0.00000 -0.00242 -0.00252 2.98440 D24 -1.33780 -0.00010 0.00000 -0.00454 -0.00465 -1.34245 D25 -1.05298 0.00000 0.00000 -0.00349 -0.00312 -1.05610 D26 1.19658 -0.00001 0.00000 -0.00051 -0.00014 1.19644 D27 -3.12813 -0.00007 0.00000 -0.00263 -0.00227 -3.13041 D28 -0.60999 0.00007 0.00000 0.05166 0.05183 -0.55816 D29 -2.82172 -0.00046 0.00000 0.04360 0.04343 -2.77829 D30 1.40274 -0.00029 0.00000 0.04781 0.04763 1.45037 D31 1.59047 0.00034 0.00000 0.00597 0.00595 1.59642 D32 -0.58800 0.00004 0.00000 0.00511 0.00510 -0.58290 D33 -2.64143 0.00026 0.00000 0.00619 0.00621 -2.63522 D34 -0.95824 -0.00009 0.00000 -0.05000 -0.05066 -1.00891 D35 1.06045 -0.00002 0.00000 -0.04878 -0.04945 1.01100 D36 -3.09449 -0.00002 0.00000 -0.04704 -0.04771 3.14099 D37 1.16634 0.00002 0.00000 -0.05421 -0.05439 1.11195 D38 -3.09816 0.00009 0.00000 -0.05300 -0.05317 3.13186 D39 -0.96991 0.00009 0.00000 -0.05126 -0.05143 -1.02134 D40 -3.07436 -0.00027 0.00000 -0.06674 -0.06589 -3.14025 D41 -1.05567 -0.00021 0.00000 -0.06552 -0.06468 -1.12035 D42 1.07258 -0.00021 0.00000 -0.06378 -0.06294 1.00964 D43 0.22828 -0.00004 0.00000 0.12283 0.12122 0.34950 D44 -1.82042 -0.00013 0.00000 0.11974 0.11889 -1.70153 D45 2.39441 -0.00002 0.00000 0.12694 0.12601 2.52042 D46 1.04055 -0.00008 0.00000 -0.03005 -0.03005 1.01050 D47 -3.10870 -0.00011 0.00000 -0.03140 -0.03140 -3.14010 D48 -0.97598 -0.00009 0.00000 -0.02988 -0.02988 -1.00586 D49 -1.09981 0.00004 0.00000 -0.02605 -0.02605 -1.12586 D50 1.03412 0.00000 0.00000 -0.02739 -0.02739 1.00673 D51 -3.11634 0.00003 0.00000 -0.02587 -0.02587 3.14097 D52 -3.11487 -0.00001 0.00000 -0.02658 -0.02658 -3.14145 D53 -0.98093 -0.00005 0.00000 -0.02793 -0.02793 -1.00886 D54 1.15179 -0.00002 0.00000 -0.02641 -0.02641 1.12538 D55 -1.02233 -0.00007 0.00000 -0.03583 -0.03583 -1.05815 D56 1.06632 -0.00006 0.00000 -0.03538 -0.03538 1.03093 D57 -3.11988 -0.00006 0.00000 -0.03544 -0.03544 3.12787 D58 1.10845 -0.00003 0.00000 -0.03630 -0.03630 1.07215 D59 -3.08609 -0.00002 0.00000 -0.03586 -0.03586 -3.12195 D60 -0.98910 -0.00001 0.00000 -0.03591 -0.03591 -1.02501 D61 3.13081 -0.00006 0.00000 -0.03691 -0.03691 3.09390 D62 -1.06374 -0.00004 0.00000 -0.03646 -0.03646 -1.10020 D63 1.03326 -0.00004 0.00000 -0.03652 -0.03652 0.99674 D64 0.26006 -0.00026 0.00000 -0.11940 -0.11718 0.14288 D65 1.25153 -0.00031 0.00000 -0.10620 -0.10620 1.14534 D66 -2.95277 -0.00031 0.00000 -0.10525 -0.10525 -3.05802 D67 -0.86726 -0.00025 0.00000 -0.10734 -0.10734 -0.97460 D68 3.08159 -0.00030 0.00000 -0.00337 -0.00337 3.07822 D69 -1.09342 -0.00022 0.00000 -0.00194 -0.00194 -1.09536 D70 0.97282 -0.00032 0.00000 -0.00435 -0.00434 0.96848 D71 0.99818 0.00024 0.00000 0.00086 0.00085 0.99904 D72 3.10637 0.00032 0.00000 0.00228 0.00228 3.10865 D73 -1.11058 0.00022 0.00000 -0.00012 -0.00013 -1.11071 D74 -1.04955 0.00012 0.00000 -0.00310 -0.00310 -1.05265 D75 1.05863 0.00020 0.00000 -0.00167 -0.00167 1.05696 D76 3.12487 0.00011 0.00000 -0.00408 -0.00408 3.12079 D77 1.03696 0.00010 0.00000 -0.00984 -0.00983 1.02712 D78 -3.13792 0.00016 0.00000 -0.00847 -0.00847 3.13680 D79 -1.02958 0.00024 0.00000 -0.00561 -0.00561 -1.03519 D80 -3.14064 -0.00003 0.00000 -0.00901 -0.00901 3.13354 D81 -1.03233 0.00003 0.00000 -0.00764 -0.00765 -1.03997 D82 1.07601 0.00012 0.00000 -0.00478 -0.00478 1.07123 D83 -1.08823 -0.00022 0.00000 -0.00617 -0.00617 -1.09440 D84 1.02008 -0.00016 0.00000 -0.00481 -0.00481 1.01528 D85 3.12842 -0.00007 0.00000 -0.00194 -0.00194 3.12648 D86 -1.00546 0.00017 0.00000 0.01642 0.01642 -0.98904 D87 1.06477 0.00035 0.00000 0.01738 0.01738 1.08215 D88 -3.11064 0.00022 0.00000 0.01632 0.01632 -3.09432 D89 3.13646 0.00001 0.00000 0.01413 0.01413 -3.13259 D90 -1.07650 0.00019 0.00000 0.01509 0.01509 -1.06140 D91 1.03128 0.00006 0.00000 0.01403 0.01403 1.04531 D92 1.08651 -0.00021 0.00000 0.00973 0.00972 1.09623 D93 -3.12645 -0.00003 0.00000 0.01069 0.01069 -3.11576 D94 -1.01868 -0.00016 0.00000 0.00962 0.00962 -1.00906 Item Value Threshold Converged? Maximum Force 0.002507 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.588269 0.001800 NO RMS Displacement 0.138229 0.001200 NO Predicted change in Energy=-3.567505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068377 -0.300918 0.192506 2 6 0 0.202014 -0.118255 1.687860 3 6 0 1.521966 0.120162 2.213813 4 1 0 1.561619 0.242853 3.299705 5 1 0 2.274242 -0.601964 1.875944 6 1 0 -0.586296 0.490240 2.128504 7 6 0 -1.359877 -0.360933 -0.357657 8 1 0 -1.895896 0.554624 -0.065490 9 6 0 -1.407945 -0.508046 -1.883540 10 1 0 -0.871402 0.331515 -2.350688 11 1 0 -0.863734 -1.417958 -2.178380 12 6 0 -2.834191 -0.570021 -2.445272 13 1 0 -3.378124 0.339055 -2.150959 14 6 0 -2.878639 -0.719079 -3.969599 15 1 0 -2.392826 0.131078 -4.464678 16 1 0 -2.359905 -1.630164 -4.293288 17 1 0 -3.909942 -0.774224 -4.337517 18 1 0 -3.369743 -1.409223 -1.978880 19 1 0 -1.891908 -1.195624 0.114780 20 1 0 0.589977 0.575164 -0.226692 21 1 0 0.642707 -1.181767 -0.122368 22 1 0 1.879726 1.206841 1.659609 23 8 0 2.360810 2.271769 0.851422 24 6 0 2.125584 3.531861 1.381659 25 6 0 2.924703 3.739924 2.695668 26 1 0 2.813873 4.751112 3.113324 27 1 0 2.594302 3.022337 3.457483 28 1 0 3.991301 3.560069 2.510023 29 6 0 2.587310 4.592374 0.351041 30 1 0 2.039294 4.457547 -0.590274 31 1 0 2.428523 5.623725 0.697589 32 1 0 3.655533 4.462990 0.135215 33 6 0 0.618903 3.761839 1.676067 34 1 0 0.035067 3.609957 0.759318 35 1 0 0.260279 3.043903 2.424175 36 1 0 0.406972 4.772851 2.052734 37 35 0 -0.716051 -2.088683 2.584660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512384 0.000000 3 C 2.525057 1.440744 0.000000 4 H 3.490006 2.139385 1.093520 0.000000 5 H 2.791135 2.136230 1.096148 1.802399 0.000000 6 H 2.191487 1.088975 2.142196 2.458953 3.072356 7 C 1.531728 2.585060 3.892163 4.719746 4.272458 8 H 2.157981 2.815711 4.131073 4.834889 4.743091 9 C 2.555855 3.936852 5.076153 6.020647 5.263178 10 H 2.784061 4.202902 5.158251 6.152593 5.350783 11 H 2.781674 4.215786 5.229602 6.216916 5.191366 12 C 3.931309 5.148341 6.415569 7.279332 6.691040 13 H 4.216606 5.269066 6.565823 7.356634 7.003621 14 C 5.116921 6.469796 7.635721 8.572280 7.793348 15 H 5.285216 6.681997 7.741315 8.714114 7.907109 16 H 5.271224 6.680077 7.776563 8.748719 7.784083 17 H 6.047491 7.324182 8.557189 9.449846 8.768176 18 H 4.214727 5.279112 6.621670 7.410206 6.882289 19 H 2.156214 2.831928 4.218029 4.913229 4.561901 20 H 1.102413 2.072885 2.651735 3.672873 2.939976 21 H 1.097677 2.145272 2.815290 3.818969 2.644112 22 H 2.776096 2.138082 1.271222 1.928828 1.863925 23 O 3.508295 3.327498 2.681265 3.278612 3.052127 24 C 4.509587 4.137297 3.563219 3.848965 4.165924 25 C 5.545523 4.828484 3.911846 3.801627 4.466211 26 H 6.449181 5.706531 4.891201 4.682657 5.520664 27 H 5.299471 4.326422 3.334553 2.969320 3.967274 28 H 5.972222 5.344597 4.244799 4.186989 4.546742 29 C 5.505857 5.446719 4.960400 5.353970 5.422591 30 H 5.209631 5.431708 5.190708 5.755324 5.633479 31 H 6.397405 6.237653 5.780138 6.039563 6.338101 32 H 5.963706 5.943510 5.266198 5.675212 5.530991 33 C 4.360049 3.902444 3.790318 3.988505 4.671496 34 H 3.951877 3.845729 4.062647 4.485679 4.899085 35 H 4.025544 3.247276 3.191296 3.210283 4.201065 36 H 5.414630 4.908977 4.787136 4.838288 5.692678 37 Br 3.087690 2.351527 3.166266 3.336934 3.413864 6 7 8 9 10 6 H 0.000000 7 C 2.739329 0.000000 8 H 2.555936 1.100419 0.000000 9 C 4.215232 1.533711 2.161636 0.000000 10 H 4.491063 2.165702 2.514259 1.100440 0.000000 11 H 4.718839 2.162982 3.069323 1.100471 1.757955 12 C 5.205441 2.564265 2.794385 1.534132 2.162002 13 H 5.111846 2.789128 2.567616 2.161180 2.514678 14 C 6.626021 3.934594 4.222579 2.561078 2.784532 15 H 6.845627 4.263411 4.447380 2.835621 2.612252 16 H 6.991511 4.254432 4.781515 2.823520 3.136482 17 H 7.379358 4.744778 4.906367 3.514661 3.795112 18 H 5.312828 2.786904 3.112874 2.160986 3.067591 19 H 2.932891 1.096797 1.759511 2.168009 3.074430 20 H 2.633966 2.166878 2.491179 2.812504 2.589663 21 H 3.061451 2.177033 3.076165 2.785821 3.089977 22 H 2.610487 4.125810 4.201984 5.128696 4.941395 23 O 3.672903 4.715559 4.680690 5.423182 4.946240 24 C 4.142888 5.507041 5.208692 6.282372 5.757999 25 C 4.817596 6.670641 6.403773 7.601726 7.175889 26 H 5.539499 7.456602 7.063802 8.393518 7.935334 27 H 4.277137 6.452701 6.217944 7.550372 7.279182 28 H 5.524835 7.227237 7.094015 8.062556 7.595786 29 C 5.482577 6.373209 6.047814 6.853444 6.116940 30 H 5.479507 5.901375 5.567219 6.181675 5.347462 31 H 6.122852 7.161121 6.706614 7.679800 6.941829 32 H 6.144026 6.976209 6.792199 7.377356 6.613769 33 C 3.515759 5.004883 4.432095 5.916995 5.495716 34 H 3.463148 4.354477 3.707288 5.101464 4.608905 35 H 2.706530 4.685767 4.128442 5.827154 5.606878 36 H 4.396939 5.940326 5.252000 6.831987 6.383559 37 Br 2.622167 3.472300 3.924589 4.789775 5.499014 11 12 13 14 15 11 H 0.000000 12 C 2.161696 0.000000 13 H 3.067573 1.099501 0.000000 14 C 2.785093 1.532243 2.162541 0.000000 15 H 3.156707 2.182737 2.523363 1.097216 0.000000 16 H 2.599307 2.182662 3.082883 1.097240 1.769868 17 H 3.788885 2.186214 2.510628 1.096353 1.771266 18 H 2.513953 1.099362 1.756746 2.163434 3.083194 19 H 2.522926 2.798775 3.114105 4.228816 4.794005 20 H 3.145615 4.237743 4.416376 5.264572 5.201428 21 H 2.559753 4.225983 4.753437 5.235947 5.458359 22 H 5.398731 6.498330 6.551219 7.618346 7.544459 23 O 5.761203 6.777314 6.759070 7.722644 7.445840 24 C 6.790479 7.488004 7.277651 8.470460 8.133942 25 C 8.044399 8.841366 8.647620 9.898852 9.621354 26 H 8.921006 9.545317 9.247689 10.606389 10.289828 27 H 7.964746 8.787269 8.621166 9.955543 9.797524 28 H 8.386491 9.391482 9.295596 10.367868 10.057908 29 C 7.377789 7.991393 7.741907 8.761054 8.239907 30 H 6.743234 7.243501 6.981843 7.899580 7.305685 31 H 8.288272 8.714139 8.352192 9.496303 8.947826 32 H 7.769302 8.608521 8.467925 9.295092 8.746836 33 C 6.624596 6.904658 6.506751 8.011553 7.743493 34 H 5.892185 5.997854 5.551431 7.042222 6.729592 35 H 6.508082 6.807915 6.440966 8.055631 7.935983 36 H 7.605467 7.699576 7.187248 8.787777 8.477121 37 Br 4.812300 5.665075 5.950348 7.036400 7.578396 16 17 18 19 20 16 H 0.000000 17 H 1.771215 0.000000 18 H 2.534772 2.501640 0.000000 19 H 4.454089 4.906422 2.571581 0.000000 20 H 5.486573 6.242515 4.763122 3.067906 0.000000 21 H 5.158810 6.217731 4.426977 2.545723 1.760815 22 H 7.839646 8.567986 6.902124 4.731126 2.370780 23 O 7.998642 8.690540 7.375604 5.536340 2.678926 24 C 8.886571 9.363702 8.118260 6.332009 3.699586 25 C 10.276694 10.796092 9.380041 7.363448 4.899678 26 H 11.061039 11.456617 10.105315 8.154711 5.791370 27 H 10.308462 10.838870 9.206661 7.006493 4.855834 28 H 10.656518 11.318328 9.951336 7.935109 5.288504 29 C 9.206775 9.643507 8.771213 7.322577 4.523394 30 H 8.374097 8.763941 8.099685 6.921690 4.160001 31 H 10.022814 10.318051 9.499775 8.093782 5.451836 32 H 9.639692 10.230843 9.397169 7.924294 4.964253 33 C 8.577890 8.789169 7.483837 5.772195 3.711634 34 H 7.663132 7.794990 6.654519 5.217497 3.238844 35 H 8.592822 8.814155 7.238390 5.285718 3.637372 36 H 9.430069 9.499531 8.290689 6.683054 4.780151 37 Br 7.086513 7.735973 5.322560 2.877587 4.087235 21 22 23 24 25 21 H 0.000000 22 H 3.226624 0.000000 23 O 3.978323 1.420803 0.000000 24 C 5.165201 2.354447 1.387197 0.000000 25 C 6.113254 2.929490 2.423778 1.551935 0.000000 26 H 7.098079 3.943068 3.386534 2.226877 1.099646 27 H 5.856496 2.653111 2.722026 2.188232 1.097478 28 H 6.373976 3.274086 2.658793 2.180574 1.097471 29 C 6.111162 3.697954 2.384721 1.549210 2.517495 30 H 5.828486 3.956580 2.638084 2.180105 3.477980 31 H 7.083515 4.553628 3.356168 2.221625 2.790559 32 H 6.403651 4.009960 2.643995 2.182056 2.759140 33 C 5.260625 2.849204 2.436101 1.552305 2.521265 34 H 4.909910 3.160421 2.684829 2.182582 3.480853 35 H 4.948477 2.565535 2.735320 2.191872 2.767184 36 H 6.343824 3.878141 3.393530 2.223516 2.796296 37 Br 3.161760 4.295841 5.611125 6.411912 6.873142 26 27 28 29 30 26 H 0.000000 27 H 1.776322 0.000000 28 H 1.780139 1.771565 0.000000 29 C 2.776101 3.480668 2.774536 0.000000 30 H 3.795101 4.330381 3.771954 1.097531 0.000000 31 H 2.597253 3.796277 3.160042 1.099542 1.780467 32 H 3.108140 3.773480 2.562756 1.097461 1.771607 33 C 2.803973 2.760889 3.479836 2.513982 2.763661 34 H 3.816457 3.764980 4.326574 2.765099 2.560612 35 H 3.148068 2.552617 3.767535 3.480046 3.774942 36 H 2.630304 3.134012 3.811478 2.771679 3.122400 37 Br 7.715092 6.151649 7.353444 7.780602 7.779798 31 32 33 34 35 31 H 0.000000 32 H 1.780202 0.000000 33 C 2.774665 3.476630 0.000000 34 H 3.128530 3.771596 1.097434 0.000000 35 H 3.786537 4.333692 1.097137 1.772819 0.000000 36 H 2.578192 3.784975 1.099517 1.778640 1.774471 37 Br 8.539943 8.248330 6.069288 6.030800 5.227085 36 37 36 H 0.000000 37 Br 6.973146 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.727015 0.145552 -0.605827 2 6 0 0.004000 -1.043325 -0.023166 3 6 0 1.157881 -1.529616 -0.735783 4 1 0 1.646794 -2.390966 -0.272289 5 1 0 0.980498 -1.710036 -1.802331 6 1 0 0.113959 -1.004205 1.059537 7 6 0 -1.827427 0.757996 0.266066 8 1 0 -1.396401 1.050222 1.235471 9 6 0 -2.491714 1.980474 -0.379334 10 1 0 -1.728085 2.743379 -0.593382 11 1 0 -2.914660 1.692412 -1.353588 12 6 0 -3.596326 2.601455 0.485407 13 1 0 -3.173991 2.889497 1.458838 14 6 0 -4.259267 3.821161 -0.163125 15 1 0 -3.528536 4.619502 -0.343589 16 1 0 -4.708527 3.560094 -1.129533 17 1 0 -5.052100 4.232433 0.472691 18 1 0 -4.359359 1.839254 0.698542 19 1 0 -2.582999 -0.007432 0.480993 20 1 0 0.070318 0.888569 -0.771661 21 1 0 -1.117865 -0.114262 -1.598112 22 1 0 1.959537 -0.543058 -0.728151 23 8 0 2.732245 0.632080 -0.929775 24 6 0 3.674802 0.863318 0.061401 25 6 0 4.764707 -0.241494 0.060514 26 1 0 5.565634 -0.058968 0.791555 27 1 0 4.315691 -1.216579 0.288662 28 1 0 5.218652 -0.309683 -0.936345 29 6 0 4.355362 2.226994 -0.216590 30 1 0 3.599591 3.022759 -0.228456 31 1 0 5.116920 2.486130 0.532990 32 1 0 4.835904 2.210249 -1.203109 33 6 0 3.027504 0.919950 1.471171 34 1 0 2.246338 1.690543 1.489286 35 1 0 2.556357 -0.040198 1.715802 36 1 0 3.752738 1.149665 2.265024 37 35 0 -1.650555 -2.707165 0.130999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4221864 0.2530016 0.1674786 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1106.3082506831 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999932 0.004295 0.001648 0.010727 Ang= 1.34 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21708300. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2684 2683. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 445. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2684 2683. Error on total polarization charges = 0.01070 SCF Done: E(RB3LYP) = -3080.64487515 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0068 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 -0.000126684 0.000004620 -0.000046930 2 6 -0.000136785 0.000088041 -0.000022753 3 6 -0.000023252 0.000027897 -0.000078648 4 1 0.000041613 -0.000003621 -0.000013175 5 1 -0.000006158 -0.000017012 0.000016540 6 1 0.000037388 -0.000001475 0.000102429 7 6 0.000055001 0.000025693 0.000143797 8 1 -0.000034998 -0.000016172 0.000048000 9 6 -0.000005846 0.000152611 -0.000017374 10 1 0.000045199 -0.000031300 0.000001776 11 1 -0.000056047 -0.000036353 -0.000002876 12 6 -0.000004944 0.000063402 0.000011701 13 1 -0.000041787 -0.000037529 0.000007355 14 6 0.000003952 -0.000002503 -0.000013331 15 1 0.000051694 -0.000032176 0.000005570 16 1 -0.000044202 -0.000031510 -0.000001153 17 1 0.000003514 0.000050733 -0.000007881 18 1 0.000059475 -0.000035807 0.000003667 19 1 0.000245385 -0.000205055 -0.000080470 20 1 0.000051537 -0.000130149 -0.000177077 21 1 -0.000007221 -0.000028502 -0.000023999 22 1 -0.000021143 -0.000012853 -0.000035572 23 8 -0.000056652 0.000114108 0.000007684 24 6 0.000060363 -0.000024715 0.000043494 25 6 0.000222025 -0.000070418 0.000048712 26 1 -0.000022188 -0.000003492 0.000012081 27 1 0.000017807 -0.000001048 0.000004965 28 1 0.000007967 0.000130681 -0.000107043 29 6 -0.000034712 -0.000101523 0.000006547 30 1 -0.000032332 0.000103994 0.000096125 31 1 0.000025591 0.000020695 0.000010931 32 1 -0.000097308 -0.000011789 0.000055389 33 6 -0.000012653 0.000162732 0.000036313 34 1 -0.000007652 -0.000092641 -0.000006920 35 1 -0.000046409 -0.000085852 -0.000022729 36 1 -0.000022484 -0.000005580 0.000023389 37 35 -0.000087056 0.000073868 -0.000028533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245385 RMS 0.000068970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000707019 RMS 0.000108119 Search for a saddle point. Step number 52 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 17 18 19 20 21 23 24 25 28 29 30 31 32 34 35 36 37 38 40 41 42 43 44 46 47 48 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03869 0.00048 0.00197 0.00236 0.00250 Eigenvalues --- 0.00334 0.00395 0.00500 0.00625 0.00704 Eigenvalues --- 0.00817 0.01180 0.01451 0.01757 0.02467 Eigenvalues --- 0.02918 0.03377 0.03501 0.03754 0.03996 Eigenvalues --- 0.04187 0.04255 0.04344 0.04370 0.04421 Eigenvalues --- 0.04525 0.04562 0.04575 0.04696 0.04712 Eigenvalues --- 0.04752 0.04786 0.04900 0.04906 0.04939 Eigenvalues --- 0.05404 0.05704 0.05856 0.06196 0.06784 Eigenvalues --- 0.06811 0.07103 0.07256 0.07702 0.08202 Eigenvalues --- 0.08612 0.09709 0.09916 0.10402 0.11060 Eigenvalues --- 0.11576 0.11645 0.11954 0.11963 0.12188 Eigenvalues --- 0.12419 0.12950 0.13243 0.13377 0.13803 Eigenvalues --- 0.13968 0.14350 0.14407 0.14841 0.15156 Eigenvalues --- 0.17044 0.17608 0.18005 0.19369 0.20052 Eigenvalues --- 0.22419 0.24228 0.24457 0.24984 0.25933 Eigenvalues --- 0.27526 0.31674 0.32644 0.32746 0.32832 Eigenvalues --- 0.33015 0.33040 0.33106 0.33261 0.33327 Eigenvalues --- 0.33411 0.33753 0.33928 0.34008 0.34036 Eigenvalues --- 0.34181 0.34225 0.34250 0.34356 0.34682 Eigenvalues --- 0.34805 0.34817 0.35193 0.35240 0.35416 Eigenvalues --- 0.35498 0.36416 0.39018 0.39539 0.40632 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 D20 1 -0.71226 0.45223 0.39550 -0.11690 0.11684 A70 D22 A44 D26 A18 1 0.08825 -0.08375 -0.08131 0.08068 -0.07547 RFO step: Lambda0=3.008681952D-08 Lambda=-8.62267167D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04486392 RMS(Int)= 0.00057223 Iteration 2 RMS(Cart)= 0.00095002 RMS(Int)= 0.00001869 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85799 0.00015 0.00000 0.00024 0.00023 2.85823 R2 2.89455 -0.00020 0.00000 -0.00029 -0.00031 2.89424 R3 2.08326 -0.00002 0.00000 0.00017 0.00017 2.08343 R4 2.07431 0.00002 0.00000 0.00012 0.00012 2.07443 R5 2.72261 0.00008 0.00000 0.00038 0.00038 2.72299 R6 2.05786 0.00003 0.00000 -0.00008 -0.00008 2.05779 R7 4.44374 -0.00000 0.00000 -0.00066 -0.00064 4.44310 R8 2.06645 -0.00000 0.00000 0.00009 0.00009 2.06655 R9 2.07142 -0.00001 0.00000 0.00002 0.00002 2.07144 R10 2.40226 0.00007 0.00000 -0.00199 -0.00199 2.40028 R11 2.07949 0.00002 0.00000 0.00007 0.00007 2.07956 R12 2.89829 0.00001 0.00000 0.00007 0.00007 2.89837 R13 2.07265 -0.00002 0.00000 -0.00013 -0.00014 2.07250 R14 2.07953 -0.00001 0.00000 -0.00005 -0.00005 2.07948 R15 2.07959 0.00000 0.00000 0.00003 0.00003 2.07962 R16 2.89909 -0.00004 0.00000 -0.00007 -0.00007 2.89902 R17 2.07776 -0.00001 0.00000 -0.00005 -0.00005 2.07771 R18 2.89552 0.00002 0.00000 0.00003 0.00003 2.89555 R19 2.07749 -0.00000 0.00000 0.00003 0.00003 2.07753 R20 2.07344 -0.00001 0.00000 0.00000 0.00000 2.07344 R21 2.07348 0.00001 0.00000 -0.00001 -0.00001 2.07347 R22 2.07181 -0.00001 0.00000 -0.00002 -0.00002 2.07179 R23 5.43785 -0.00007 0.00000 -0.00386 -0.00386 5.43399 R24 2.68493 0.00004 0.00000 0.00160 0.00160 2.68653 R25 2.62142 0.00002 0.00000 -0.00023 -0.00023 2.62119 R26 2.93273 0.00009 0.00000 0.00069 0.00069 2.93342 R27 2.92758 -0.00014 0.00000 -0.00036 -0.00036 2.92722 R28 2.93343 0.00006 0.00000 -0.00001 -0.00001 2.93343 R29 2.07803 0.00000 0.00000 0.00009 0.00009 2.07812 R30 2.07393 -0.00000 0.00000 0.00002 0.00002 2.07396 R31 2.07392 0.00001 0.00000 -0.00011 -0.00011 2.07381 R32 2.07403 -0.00008 0.00000 -0.00020 -0.00020 2.07383 R33 2.07783 0.00001 0.00000 0.00009 0.00009 2.07792 R34 2.07390 -0.00009 0.00000 -0.00036 -0.00036 2.07354 R35 2.07385 0.00003 0.00000 0.00045 0.00045 2.07430 R36 2.07329 0.00004 0.00000 -0.00009 -0.00009 2.07320 R37 2.07779 0.00001 0.00000 -0.00015 -0.00015 2.07764 A1 2.02891 0.00003 0.00000 0.00174 0.00167 2.03058 A2 1.81129 0.00010 0.00000 0.00096 0.00098 1.81227 A3 1.91167 -0.00001 0.00000 -0.00086 -0.00084 1.91083 A4 1.91319 -0.00003 0.00000 -0.00018 -0.00015 1.91303 A5 1.93200 -0.00006 0.00000 -0.00067 -0.00066 1.93134 A6 1.85571 -0.00004 0.00000 -0.00113 -0.00114 1.85458 A7 2.05092 -0.00014 0.00000 -0.00098 -0.00097 2.04995 A8 1.98625 0.00016 0.00000 0.00140 0.00140 1.98765 A9 1.81458 -0.00004 0.00000 0.00019 0.00016 1.81473 A10 2.00758 0.00003 0.00000 0.00064 0.00063 2.00821 A11 1.93598 0.00006 0.00000 -0.00101 -0.00097 1.93501 A12 1.60208 -0.00007 0.00000 -0.00036 -0.00037 1.60172 A13 1.99797 0.00020 0.00000 0.00045 0.00045 1.99842 A14 1.99020 -0.00026 0.00000 -0.00155 -0.00156 1.98864 A15 1.81331 0.00027 0.00000 0.00306 0.00305 1.81636 A16 1.93383 -0.00002 0.00000 -0.00077 -0.00076 1.93307 A17 1.90372 -0.00029 0.00000 -0.00367 -0.00367 1.90005 A18 1.80866 0.00010 0.00000 0.00279 0.00279 1.81145 A19 1.90311 0.00002 0.00000 0.00053 0.00054 1.90365 A20 1.97178 -0.00011 0.00000 -0.00048 -0.00044 1.97135 A21 1.90436 0.00002 0.00000 -0.00029 -0.00038 1.90398 A22 1.90571 0.00006 0.00000 0.00061 0.00059 1.90630 A23 1.85723 0.00002 0.00000 0.00019 0.00021 1.85744 A24 1.91808 0.00000 0.00000 -0.00051 -0.00048 1.91760 A25 1.91122 -0.00002 0.00000 0.00028 0.00028 1.91150 A26 1.90749 -0.00006 0.00000 -0.00020 -0.00020 1.90729 A27 1.97937 0.00013 0.00000 -0.00007 -0.00007 1.97930 A28 1.85039 0.00002 0.00000 0.00009 0.00009 1.85049 A29 1.90569 -0.00003 0.00000 0.00020 0.00020 1.90589 A30 1.90524 -0.00006 0.00000 -0.00029 -0.00029 1.90495 A31 1.90552 0.00002 0.00000 -0.00021 -0.00021 1.90531 A32 1.97704 -0.00009 0.00000 -0.00002 -0.00002 1.97702 A33 1.90539 0.00002 0.00000 0.00008 0.00008 1.90547 A34 1.90962 0.00005 0.00000 0.00016 0.00016 1.90978 A35 1.85104 -0.00001 0.00000 0.00004 0.00004 1.85108 A36 1.91098 0.00001 0.00000 -0.00005 -0.00005 1.91093 A37 1.93977 0.00000 0.00000 0.00007 0.00007 1.93984 A38 1.93964 -0.00001 0.00000 -0.00004 -0.00004 1.93960 A39 1.94554 0.00002 0.00000 0.00001 0.00001 1.94554 A40 1.87648 -0.00000 0.00000 -0.00002 -0.00002 1.87646 A41 1.87974 0.00000 0.00000 -0.00002 -0.00002 1.87972 A42 1.87963 -0.00001 0.00000 -0.00000 -0.00000 1.87963 A43 1.99071 0.00000 0.00000 -0.00481 -0.00498 1.98573 A44 1.98888 -0.00039 0.00000 -0.00277 -0.00277 1.98611 A45 1.93703 -0.00006 0.00000 -0.00185 -0.00185 1.93519 A46 1.89337 0.00013 0.00000 0.00055 0.00055 1.89391 A47 1.95159 -0.00008 0.00000 0.00135 0.00135 1.95294 A48 1.89444 -0.00017 0.00000 -0.00008 -0.00008 1.89436 A49 1.89583 0.00021 0.00000 0.00121 0.00121 1.89704 A50 1.89023 -0.00003 0.00000 -0.00122 -0.00122 1.88902 A51 1.97465 -0.00001 0.00000 0.00064 0.00065 1.97530 A52 1.92309 0.00006 0.00000 -0.00057 -0.00057 1.92252 A53 1.91265 -0.00011 0.00000 -0.00046 -0.00046 1.91220 A54 1.88312 -0.00001 0.00000 0.00029 0.00029 1.88340 A55 1.88904 0.00001 0.00000 -0.00021 -0.00021 1.88883 A56 1.87848 0.00007 0.00000 0.00030 0.00030 1.87878 A57 1.91522 0.00005 0.00000 0.00101 0.00101 1.91624 A58 1.97076 0.00003 0.00000 0.00008 0.00008 1.97084 A59 1.91795 -0.00008 0.00000 -0.00101 -0.00101 1.91694 A60 1.88960 -0.00005 0.00000 -0.00073 -0.00073 1.88887 A61 1.87849 0.00004 0.00000 0.00047 0.00047 1.87896 A62 1.88928 0.00001 0.00000 0.00020 0.00020 1.88948 A63 1.91498 -0.00006 0.00000 -0.00063 -0.00063 1.91435 A64 1.92798 0.00001 0.00000 0.00098 0.00098 1.92896 A65 1.96956 0.00005 0.00000 -0.00037 -0.00037 1.96919 A66 1.88089 -0.00004 0.00000 -0.00040 -0.00040 1.88049 A67 1.88692 0.00003 0.00000 0.00015 0.00015 1.88707 A68 1.88084 0.00000 0.00000 0.00027 0.00027 1.88111 A69 1.12868 0.00002 0.00000 0.00491 0.00484 1.13351 A70 3.07854 0.00006 0.00000 0.00327 0.00327 3.08180 A71 3.31760 -0.00071 0.00000 -0.00863 -0.00862 3.30897 D1 -3.00069 -0.00008 0.00000 -0.01136 -0.01138 -3.01207 D2 -0.58029 -0.00000 0.00000 -0.00971 -0.00973 -0.59001 D3 1.13598 -0.00004 0.00000 -0.00958 -0.00963 1.12635 D4 -0.89893 -0.00003 0.00000 -0.00990 -0.00990 -0.90884 D5 1.52147 0.00005 0.00000 -0.00825 -0.00825 1.51322 D6 -3.04545 0.00001 0.00000 -0.00812 -0.00815 -3.05361 D7 1.07692 -0.00003 0.00000 -0.01108 -0.01107 1.06584 D8 -2.78587 0.00005 0.00000 -0.00943 -0.00942 -2.79529 D9 -1.06960 0.00001 0.00000 -0.00930 -0.00932 -1.07892 D10 0.99133 0.00003 0.00000 -0.01763 -0.01763 0.97370 D11 3.11366 0.00005 0.00000 -0.01679 -0.01679 3.09687 D12 -1.03051 -0.00001 0.00000 -0.01799 -0.01797 -1.04848 D13 -1.05486 -0.00009 0.00000 -0.01987 -0.01988 -1.07474 D14 1.06747 -0.00008 0.00000 -0.01904 -0.01904 1.04843 D15 -3.07670 -0.00014 0.00000 -0.02024 -0.02022 -3.09692 D16 -3.09649 0.00000 0.00000 -0.01799 -0.01801 -3.11450 D17 -0.97417 0.00002 0.00000 -0.01715 -0.01717 -0.99133 D18 1.16485 -0.00004 0.00000 -0.01835 -0.01835 1.14651 D19 -3.13951 0.00020 0.00000 0.00278 0.00279 -3.13673 D20 -0.88697 0.00012 0.00000 0.00063 0.00064 -0.88633 D21 1.06937 0.00027 0.00000 0.00502 0.00502 1.07438 D22 0.73185 0.00007 0.00000 0.00082 0.00082 0.73267 D23 2.98440 -0.00002 0.00000 -0.00133 -0.00133 2.98307 D24 -1.34245 0.00014 0.00000 0.00305 0.00305 -1.33940 D25 -1.05610 0.00010 0.00000 0.00150 0.00150 -1.05460 D26 1.19644 0.00001 0.00000 -0.00065 -0.00065 1.19579 D27 -3.13041 0.00017 0.00000 0.00374 0.00373 -3.12668 D28 -0.55816 0.00007 0.00000 0.01321 0.01322 -0.54494 D29 -2.77829 0.00023 0.00000 0.01490 0.01489 -2.76340 D30 1.45037 0.00021 0.00000 0.01460 0.01459 1.46497 D31 1.59642 0.00035 0.00000 -0.00171 -0.00172 1.59470 D32 -0.58290 0.00029 0.00000 -0.00011 -0.00011 -0.58300 D33 -2.63522 0.00029 0.00000 0.00016 0.00017 -2.63504 D34 -1.00891 0.00003 0.00000 0.01222 0.01219 -0.99672 D35 1.01100 0.00002 0.00000 0.01237 0.01234 1.02334 D36 3.14099 -0.00001 0.00000 0.01180 0.01178 -3.13042 D37 1.11195 0.00003 0.00000 0.01301 0.01300 1.12495 D38 3.13186 0.00002 0.00000 0.01316 0.01316 -3.13817 D39 -1.02134 -0.00001 0.00000 0.01259 0.01259 -1.00875 D40 -3.14025 0.00009 0.00000 0.01330 0.01333 -3.12692 D41 -1.12035 0.00007 0.00000 0.01345 0.01348 -1.10686 D42 1.00964 0.00005 0.00000 0.01289 0.01292 1.02256 D43 0.34950 0.00004 0.00000 0.02613 0.02611 0.37561 D44 -1.70153 -0.00001 0.00000 0.02555 0.02555 -1.67598 D45 2.52042 -0.00009 0.00000 0.02499 0.02498 2.54541 D46 1.01050 0.00004 0.00000 0.01176 0.01176 1.02226 D47 -3.14010 0.00005 0.00000 0.01180 0.01180 -3.12830 D48 -1.00586 0.00003 0.00000 0.01178 0.01178 -0.99408 D49 -1.12586 -0.00001 0.00000 0.01130 0.01130 -1.11456 D50 1.00673 0.00001 0.00000 0.01134 0.01134 1.01807 D51 3.14097 -0.00002 0.00000 0.01132 0.01132 -3.13089 D52 -3.14145 0.00001 0.00000 0.01124 0.01124 -3.13021 D53 -1.00886 0.00003 0.00000 0.01128 0.01128 -0.99758 D54 1.12538 0.00000 0.00000 0.01126 0.01126 1.13664 D55 -1.05815 0.00004 0.00000 0.00276 0.00276 -1.05539 D56 1.03093 0.00003 0.00000 0.00275 0.00275 1.03368 D57 3.12787 0.00003 0.00000 0.00273 0.00273 3.13060 D58 1.07215 0.00004 0.00000 0.00260 0.00260 1.07475 D59 -3.12195 0.00003 0.00000 0.00259 0.00259 -3.11936 D60 -1.02501 0.00003 0.00000 0.00257 0.00257 -1.02245 D61 3.09390 0.00006 0.00000 0.00271 0.00271 3.09661 D62 -1.10020 0.00005 0.00000 0.00271 0.00271 -1.09750 D63 0.99674 0.00005 0.00000 0.00268 0.00268 0.99942 D64 0.14288 -0.00002 0.00000 -0.02619 -0.02615 0.11673 D65 1.14534 0.00038 0.00000 0.05833 0.05833 1.20367 D66 -3.05802 0.00021 0.00000 0.05747 0.05747 -3.00055 D67 -0.97460 0.00022 0.00000 0.05714 0.05714 -0.91746 D68 3.07822 0.00001 0.00000 0.00142 0.00142 3.07964 D69 -1.09536 0.00003 0.00000 0.00183 0.00183 -1.09353 D70 0.96848 0.00008 0.00000 0.00158 0.00158 0.97006 D71 0.99904 -0.00001 0.00000 0.00191 0.00191 1.00095 D72 3.10865 0.00001 0.00000 0.00231 0.00231 3.11096 D73 -1.11071 0.00007 0.00000 0.00207 0.00207 -1.10864 D74 -1.05265 0.00001 0.00000 0.00273 0.00273 -1.04991 D75 1.05696 0.00003 0.00000 0.00314 0.00314 1.06010 D76 3.12079 0.00009 0.00000 0.00289 0.00289 3.12369 D77 1.02712 0.00006 0.00000 0.01717 0.01717 1.04429 D78 3.13680 0.00006 0.00000 0.01701 0.01701 -3.12938 D79 -1.03519 0.00003 0.00000 0.01659 0.01659 -1.01859 D80 3.13354 -0.00004 0.00000 0.01521 0.01521 -3.13444 D81 -1.03997 -0.00004 0.00000 0.01505 0.01505 -1.02492 D82 1.07123 -0.00007 0.00000 0.01464 0.01464 1.08586 D83 -1.09440 0.00010 0.00000 0.01593 0.01593 -1.07846 D84 1.01528 0.00009 0.00000 0.01577 0.01577 1.03105 D85 3.12648 0.00006 0.00000 0.01536 0.01536 -3.14135 D86 -0.98904 0.00001 0.00000 -0.00658 -0.00658 -0.99561 D87 1.08215 -0.00007 0.00000 -0.00687 -0.00687 1.07529 D88 -3.09432 -0.00003 0.00000 -0.00609 -0.00609 -3.10041 D89 -3.13259 -0.00001 0.00000 -0.00598 -0.00598 -3.13857 D90 -1.06140 -0.00008 0.00000 -0.00627 -0.00627 -1.06767 D91 1.04531 -0.00004 0.00000 -0.00549 -0.00549 1.03982 D92 1.09623 0.00011 0.00000 -0.00587 -0.00587 1.09036 D93 -3.11576 0.00003 0.00000 -0.00616 -0.00616 -3.12192 D94 -1.00906 0.00007 0.00000 -0.00538 -0.00538 -1.01443 Item Value Threshold Converged? Maximum Force 0.000707 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.201846 0.001800 NO RMS Displacement 0.044788 0.001200 NO Predicted change in Energy=-4.407488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053467 -0.302391 0.196160 2 6 0 0.176314 -0.101047 1.690165 3 6 0 1.495015 0.129735 2.223170 4 1 0 1.528611 0.264076 3.307937 5 1 0 2.240587 -0.605757 1.899534 6 1 0 -0.609154 0.520514 2.117341 7 6 0 -1.369686 -0.369791 -0.365787 8 1 0 -1.914707 0.540827 -0.074705 9 6 0 -1.403693 -0.512377 -1.892516 10 1 0 -0.857940 0.325280 -2.352295 11 1 0 -0.861878 -1.424689 -2.184406 12 6 0 -2.824723 -0.565229 -2.468126 13 1 0 -3.362566 0.351440 -2.186545 14 6 0 -2.855265 -0.726309 -3.991586 15 1 0 -2.353840 0.113634 -4.488528 16 1 0 -2.344574 -1.646374 -4.302381 17 1 0 -3.883304 -0.771780 -4.369789 18 1 0 -3.373112 -1.395414 -2.000473 19 1 0 -1.899416 -1.210134 0.098980 20 1 0 0.579206 0.567366 -0.231199 21 1 0 0.630129 -1.187382 -0.102645 22 1 0 1.869872 1.206904 1.664132 23 8 0 2.367440 2.269049 0.860788 24 6 0 2.134361 3.529027 1.391919 25 6 0 2.986389 3.757198 2.669269 26 1 0 2.877535 4.768550 3.087177 27 1 0 2.701115 3.037892 3.447540 28 1 0 4.046595 3.593831 2.437775 29 6 0 2.535348 4.589569 0.336494 30 1 0 1.938958 4.451405 -0.574311 31 1 0 2.390462 5.620905 0.689264 32 1 0 3.591130 4.464140 0.065210 33 6 0 0.638129 3.739502 1.747773 34 1 0 0.019663 3.578818 0.855270 35 1 0 0.318929 3.017972 2.510080 36 1 0 0.428850 4.748227 2.131753 37 35 0 -0.767640 -2.050255 2.605378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512508 0.000000 3 C 2.524592 1.440947 0.000000 4 H 3.489998 2.139908 1.093570 0.000000 5 H 2.788728 2.135366 1.096160 1.801977 0.000000 6 H 2.192527 1.088935 2.142763 2.460349 3.071962 7 C 1.531566 2.586365 3.893423 4.722093 4.268657 8 H 2.158261 2.810541 4.132243 4.834800 4.741175 9 C 2.555382 3.937159 5.074809 6.020465 5.260146 10 H 2.778355 4.194391 5.148739 6.143093 5.342822 11 H 2.786486 4.223999 5.234301 6.223520 5.193698 12 C 3.930838 5.149085 6.414934 7.280259 6.688457 13 H 4.215930 5.268520 6.564361 7.356669 7.000542 14 C 5.116410 6.470218 7.634196 8.572180 7.790220 15 H 5.283418 6.680121 7.736978 8.710965 7.901494 16 H 5.271979 6.682329 7.776878 8.750333 7.782694 17 H 6.047015 7.324850 8.556060 9.450360 8.765501 18 H 4.214421 5.281536 6.622983 7.413502 6.880932 19 H 2.155735 2.840880 4.222511 4.921592 4.554876 20 H 1.102504 2.073822 2.655967 3.676798 2.945578 21 H 1.097739 2.144816 2.809313 3.813930 2.634498 22 H 2.780691 2.139989 1.270171 1.925481 1.865096 23 O 3.522571 3.332605 2.682140 3.272933 3.059345 24 C 4.521031 4.135255 3.557376 3.833792 4.167180 25 C 5.585567 4.872496 3.947365 3.838608 4.492671 26 H 6.484425 5.741185 4.916957 4.707294 5.540701 27 H 5.360877 4.394989 3.378037 3.014683 3.985547 28 H 6.012524 5.402788 4.307734 4.264352 4.603032 29 C 5.487322 5.422117 4.952975 5.343490 5.433359 30 H 5.171778 5.381411 5.167187 5.724855 5.637888 31 H 6.386715 6.216510 5.771277 6.024604 6.344961 32 H 5.937342 5.928101 5.276131 5.692961 5.558108 33 C 4.368780 3.868645 3.740411 3.912244 4.633808 34 H 3.936922 3.776639 3.992993 4.390901 4.851150 35 H 4.055799 3.228139 3.131679 3.111888 4.146920 36 H 5.421824 4.875883 4.740837 4.764503 5.656983 37 Br 3.087649 2.351186 3.165130 3.335039 3.410897 6 7 8 9 10 6 H 0.000000 7 C 2.745356 0.000000 8 H 2.551460 1.100454 0.000000 9 C 4.216291 1.533750 2.162131 0.000000 10 H 4.480809 2.165922 2.520045 1.100413 0.000000 11 H 4.727866 2.162881 3.069615 1.100489 1.758007 12 C 5.207120 2.564207 2.789256 1.534095 2.162096 13 H 5.112074 2.794083 2.567495 2.160976 2.510240 14 C 6.627109 3.934522 4.222823 2.561040 2.789699 15 H 6.844485 4.266057 4.456137 2.834421 2.616486 16 H 6.994278 4.251687 4.779318 2.824652 3.146480 17 H 7.380579 4.744671 4.903678 3.514633 3.798243 18 H 5.316638 2.781693 3.095893 2.161023 3.067678 19 H 2.955284 1.096722 1.759620 2.167641 3.074234 20 H 2.632496 2.166693 2.498958 2.803159 2.573527 21 H 3.062852 2.176456 3.076308 2.792078 3.092478 22 H 2.611915 4.135370 4.217849 5.130487 4.934563 23 O 3.673746 4.736462 4.711548 5.434929 4.950275 24 C 4.135729 5.528893 5.241686 6.295893 5.765154 25 C 4.869155 6.724507 6.472649 7.636227 7.195348 26 H 5.580625 7.507622 7.129987 8.427006 7.955141 27 H 4.366291 6.536451 6.320392 7.613806 7.325518 28 H 5.587839 7.273676 7.153356 8.081955 7.594910 29 C 5.442106 6.351200 6.030290 6.820145 6.076855 30 H 5.402755 5.851029 5.512981 6.127814 5.292332 31 H 6.086960 7.151244 6.702636 7.660179 6.917142 32 H 6.116029 6.939910 6.762115 7.317558 6.539780 33 C 3.471912 5.038328 4.479947 5.958122 5.541272 34 H 3.367708 4.360365 3.719682 5.129731 4.652329 35 H 2.693117 4.753838 4.219774 5.900309 5.681400 36 H 4.353299 5.972147 5.297446 6.872183 6.428450 37 Br 2.621480 3.466158 3.900297 4.795904 5.498167 11 12 13 14 15 11 H 0.000000 12 C 2.161465 0.000000 13 H 3.067259 1.099475 0.000000 14 C 2.779789 1.532256 2.162653 0.000000 15 H 3.146643 2.182799 2.524521 1.097216 0.000000 16 H 2.594870 2.182639 3.082910 1.097233 1.769849 17 H 3.785658 2.186225 2.509850 1.096344 1.771247 18 H 2.518131 1.099379 1.756767 2.163422 3.083270 19 H 2.517215 2.803949 3.130966 4.228530 4.796258 20 H 3.140067 4.227688 4.405402 5.254493 5.189747 21 H 2.572184 4.233034 4.759435 5.242559 5.461930 22 H 5.403609 6.500403 6.552705 7.619146 7.542560 23 O 5.774547 6.787736 6.767306 7.732681 7.453286 24 C 6.804913 7.500360 7.288255 8.484478 8.147914 25 C 8.075845 8.879484 8.688346 9.929439 9.645085 26 H 8.951480 9.582606 9.287726 10.638014 10.316337 27 H 8.020496 8.860726 8.702193 10.019140 9.853173 28 H 8.404951 9.411730 9.316281 10.374775 10.052413 29 C 7.353053 7.947843 7.688489 8.720640 8.198719 30 H 6.705637 7.172574 6.893125 7.840349 7.250205 31 H 8.275028 8.685363 8.314738 9.471808 8.924571 32 H 7.718054 8.536716 8.386811 9.217069 8.660606 33 C 6.661901 6.949523 6.554646 8.067684 7.809625 34 H 5.920458 6.025663 5.577462 7.091639 6.796851 35 H 6.570369 6.892345 6.536214 8.146583 8.034886 36 H 7.641995 7.744510 7.235625 8.845973 8.546983 37 Br 4.831382 5.672507 5.955192 7.044924 7.584323 16 17 18 19 20 16 H 0.000000 17 H 1.771201 0.000000 18 H 2.533703 2.502573 0.000000 19 H 4.445273 4.908958 2.571733 0.000000 20 H 5.479385 6.231792 4.754329 3.067913 0.000000 21 H 5.166945 6.225137 4.435196 2.537670 1.760187 22 H 7.842324 8.568690 6.905815 4.743344 2.380570 23 O 8.011987 8.699275 7.387086 5.557979 2.699248 24 C 8.903409 9.375847 8.129618 6.356311 3.718125 25 C 10.306390 10.828327 9.423330 7.426430 4.937841 26 H 11.091764 11.489584 10.146389 8.215427 5.826137 27 H 10.366417 10.907741 9.286080 7.100948 4.913158 28 H 10.664731 11.326287 9.982117 7.993941 5.320310 29 C 9.177135 9.596472 8.728765 7.304800 4.508535 30 H 8.332471 8.694024 8.027286 6.873097 4.129457 31 H 10.007519 10.286913 9.470069 8.087929 5.446665 32 H 9.573234 10.146489 9.332850 7.895861 4.934004 33 C 8.631834 8.844184 7.517098 5.801427 3.739285 34 H 7.713210 7.839776 6.664021 5.214298 3.249976 35 H 8.675253 8.908063 7.311240 5.348957 3.686167 36 H 9.485825 9.556945 8.323132 6.712306 4.804763 37 Br 7.096970 7.745633 5.332089 2.875544 4.088045 21 22 23 24 25 21 H 0.000000 22 H 3.223518 0.000000 23 O 3.986648 1.421649 0.000000 24 C 5.171164 2.352936 1.387073 0.000000 25 C 6.138757 2.959883 2.422456 1.552301 0.000000 26 H 7.120317 3.965571 3.385928 2.227695 1.099694 27 H 5.894551 2.687754 2.719144 2.188150 1.097491 28 H 6.402028 3.321756 2.657347 2.180517 1.097413 29 C 6.098841 3.694307 2.384930 1.549020 2.517562 30 H 5.807876 3.942358 2.646845 2.180602 3.478484 31 H 7.076628 4.550251 3.356321 2.221546 2.783694 32 H 6.382429 4.016076 2.636055 2.181002 2.765249 33 C 5.262917 2.817488 2.437108 1.552302 2.522656 34 H 4.899686 3.115046 2.688417 2.182297 3.481936 35 H 4.960663 2.530024 2.734493 2.192545 2.772569 36 H 6.345431 3.851776 3.394085 2.223190 2.795008 37 Br 3.167285 4.295521 5.615043 6.404879 6.915441 26 27 28 29 30 26 H 0.000000 27 H 1.776559 0.000000 28 H 1.779997 1.771725 0.000000 29 C 2.777657 3.480486 2.773218 0.000000 30 H 3.793151 4.330610 3.774947 1.097423 0.000000 31 H 2.591087 3.791641 3.147871 1.099587 1.779946 32 H 3.119962 3.777097 2.567869 1.097270 1.771672 33 C 2.804974 2.763580 3.480655 2.512721 2.755184 34 H 3.816320 3.768640 4.326746 2.760329 2.547313 35 H 3.153415 2.560085 3.772577 3.479498 3.767319 36 H 2.628556 3.133644 3.809772 2.772267 3.113087 37 Br 7.746969 6.215363 7.420287 7.755310 7.727075 31 32 33 34 35 31 H 0.000000 32 H 1.780211 0.000000 33 C 2.780430 3.475102 0.000000 34 H 3.133427 3.763425 1.097672 0.000000 35 H 3.792345 4.333138 1.097090 1.772712 0.000000 36 H 2.586555 3.788314 1.099438 1.778865 1.774541 37 Br 8.514212 8.239459 6.019382 5.947201 5.184269 36 37 36 H 0.000000 37 Br 6.919195 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.736426 0.146365 -0.609666 2 6 0 0.007745 -1.034720 -0.027491 3 6 0 1.162870 -1.511318 -0.745035 4 1 0 1.660904 -2.368999 -0.284340 5 1 0 0.980570 -1.694083 -1.810365 6 1 0 0.121270 -0.994349 1.054757 7 6 0 -1.849309 0.742802 0.257196 8 1 0 -1.431875 1.021755 1.236448 9 6 0 -2.509137 1.972398 -0.379285 10 1 0 -1.743496 2.735658 -0.584557 11 1 0 -2.930013 1.693606 -1.357147 12 6 0 -3.615204 2.587712 0.487580 13 1 0 -3.192445 2.877090 1.460400 14 6 0 -4.284910 3.804647 -0.159238 15 1 0 -3.557741 4.605470 -0.343060 16 1 0 -4.736915 3.541301 -1.123738 17 1 0 -5.076766 4.213550 0.479301 18 1 0 -4.374370 1.821876 0.701581 19 1 0 -2.605341 -0.027805 0.450532 20 1 0 0.051249 0.900689 -0.771158 21 1 0 -1.119097 -0.116240 -1.604469 22 1 0 1.959591 -0.522106 -0.739585 23 8 0 2.734338 0.654105 -0.932926 24 6 0 3.674582 0.874865 0.062653 25 6 0 4.805741 -0.186383 0.000435 26 1 0 5.605148 -0.010425 0.734816 27 1 0 4.395068 -1.187817 0.181992 28 1 0 5.254052 -0.187246 -1.001230 29 6 0 4.300552 2.275146 -0.153763 30 1 0 3.518204 3.043275 -0.106362 31 1 0 5.069258 2.520680 0.593161 32 1 0 4.759104 2.328122 -1.149216 33 6 0 3.037901 0.840951 1.477973 34 1 0 2.232552 1.584300 1.539023 35 1 0 2.599356 -0.144398 1.678898 36 1 0 3.762307 1.055218 2.276778 37 35 0 -1.629763 -2.714193 0.133794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4221280 0.2526696 0.1673515 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1106.1932653908 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 -0.002943 -0.000335 -0.003125 Ang= -0.49 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21708300. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 433. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2014 348. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 433. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2260 2234. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -3080.64492418 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0068 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 -0.000072823 -0.000072366 -0.000008301 2 6 -0.000076989 -0.000085391 -0.000026005 3 6 0.000149168 -0.000038670 -0.000011774 4 1 -0.000066569 -0.000035236 0.000005964 5 1 0.000056690 0.000041046 0.000001215 6 1 0.000013881 0.000029216 -0.000067145 7 6 0.000048274 0.000031027 0.000106853 8 1 0.000013064 0.000018683 0.000003899 9 6 -0.000003557 0.000071058 -0.000010196 10 1 0.000009720 -0.000017901 -0.000026704 11 1 -0.000003762 -0.000011647 0.000017690 12 6 -0.000008169 0.000040329 0.000011335 13 1 -0.000063739 -0.000047875 0.000024784 14 6 0.000000892 0.000023409 -0.000008174 15 1 0.000047418 -0.000022595 0.000004858 16 1 -0.000038781 -0.000026462 0.000002903 17 1 -0.000001698 0.000050877 -0.000008368 18 1 0.000063427 -0.000051446 -0.000022659 19 1 0.000149884 -0.000083754 -0.000033221 20 1 0.000090051 0.000040437 0.000114503 21 1 -0.000004838 -0.000010849 -0.000043324 22 1 -0.000004735 -0.000069667 0.000083213 23 8 -0.000437169 -0.000130602 -0.000428235 24 6 0.000159095 0.000027341 0.000191419 25 6 -0.000026193 -0.000065063 -0.000013254 26 1 -0.000045406 -0.000012590 0.000020604 27 1 -0.000010956 -0.000000652 -0.000016165 28 1 -0.000004628 0.000060486 0.000096572 29 6 0.000093031 0.000153469 0.000010464 30 1 0.000012371 0.000035770 -0.000048313 31 1 -0.000003904 -0.000007850 0.000010620 32 1 0.000059149 0.000041024 0.000020868 33 6 -0.000019606 -0.000002921 -0.000023120 34 1 -0.000046375 -0.000015360 0.000090021 35 1 0.000028598 0.000049272 0.000029495 36 1 -0.000007271 0.000011288 -0.000028669 37 35 -0.000047542 0.000084165 -0.000023653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437169 RMS 0.000080638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359506 RMS 0.000067623 Search for a saddle point. Step number 53 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 27 29 30 31 32 34 35 36 37 38 40 41 42 43 44 46 47 48 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03868 -0.00010 0.00171 0.00219 0.00283 Eigenvalues --- 0.00363 0.00395 0.00529 0.00629 0.00703 Eigenvalues --- 0.00840 0.01237 0.01441 0.01735 0.02476 Eigenvalues --- 0.02933 0.03394 0.03483 0.03752 0.03997 Eigenvalues --- 0.04190 0.04255 0.04345 0.04369 0.04425 Eigenvalues --- 0.04521 0.04560 0.04574 0.04695 0.04713 Eigenvalues --- 0.04753 0.04788 0.04900 0.04906 0.04939 Eigenvalues --- 0.05399 0.05694 0.05864 0.06190 0.06801 Eigenvalues --- 0.06813 0.07103 0.07265 0.07716 0.08200 Eigenvalues --- 0.08614 0.09726 0.09829 0.10386 0.11029 Eigenvalues --- 0.11579 0.11644 0.11955 0.11961 0.12193 Eigenvalues --- 0.12425 0.12971 0.13244 0.13379 0.13802 Eigenvalues --- 0.13976 0.14349 0.14410 0.14857 0.15156 Eigenvalues --- 0.17044 0.17615 0.18012 0.19375 0.20073 Eigenvalues --- 0.22425 0.24234 0.24448 0.24984 0.25939 Eigenvalues --- 0.27517 0.31676 0.32630 0.32747 0.32833 Eigenvalues --- 0.33016 0.33040 0.33106 0.33253 0.33327 Eigenvalues --- 0.33411 0.33753 0.33933 0.34012 0.34036 Eigenvalues --- 0.34182 0.34225 0.34250 0.34356 0.34682 Eigenvalues --- 0.34805 0.34817 0.35194 0.35240 0.35416 Eigenvalues --- 0.35498 0.36415 0.39022 0.39539 0.40628 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71271 -0.45178 -0.39591 -0.11707 0.11674 A70 D22 A44 D26 A18 1 -0.08532 0.08355 0.08028 -0.08007 0.07535 RFO step: Lambda0=1.542693613D-07 Lambda=-1.69515862D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15229739 RMS(Int)= 0.04015117 Iteration 2 RMS(Cart)= 0.11591203 RMS(Int)= 0.00713566 Iteration 3 RMS(Cart)= 0.01711714 RMS(Int)= 0.00501077 Iteration 4 RMS(Cart)= 0.00017841 RMS(Int)= 0.00501045 Iteration 5 RMS(Cart)= 0.00000187 RMS(Int)= 0.00501045 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00501045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85823 -0.00015 0.00000 -0.00263 -0.00078 2.85745 R2 2.89424 -0.00011 0.00000 -0.00151 -0.00664 2.88760 R3 2.08343 0.00003 0.00000 0.00262 0.00262 2.08605 R4 2.07443 0.00001 0.00000 0.00080 0.00080 2.07522 R5 2.72299 -0.00007 0.00000 -0.00033 -0.00033 2.72266 R6 2.05779 -0.00001 0.00000 -0.00006 -0.00006 2.05773 R7 4.44310 -0.00003 0.00000 -0.00571 -0.00095 4.44215 R8 2.06655 0.00000 0.00000 -0.00010 -0.00010 2.06645 R9 2.07144 0.00001 0.00000 -0.00029 -0.00029 2.07116 R10 2.40028 0.00005 0.00000 0.00631 0.00631 2.40658 R11 2.07956 0.00002 0.00000 0.00056 0.00056 2.08012 R12 2.89837 -0.00002 0.00000 0.00032 0.00032 2.89869 R13 2.07250 -0.00004 0.00000 -0.00199 -0.00548 2.06702 R14 2.07948 -0.00000 0.00000 -0.00050 -0.00050 2.07898 R15 2.07962 0.00000 0.00000 0.00028 0.00028 2.07990 R16 2.89902 0.00001 0.00000 0.00043 0.00043 2.89945 R17 2.07771 0.00000 0.00000 -0.00005 -0.00005 2.07766 R18 2.89555 -0.00001 0.00000 -0.00036 -0.00036 2.89518 R19 2.07753 0.00000 0.00000 0.00015 0.00015 2.07768 R20 2.07344 -0.00000 0.00000 0.00001 0.00001 2.07345 R21 2.07347 0.00000 0.00000 -0.00014 -0.00014 2.07333 R22 2.07179 0.00000 0.00000 0.00004 0.00004 2.07183 R23 5.43399 -0.00008 0.00000 0.07227 0.07148 5.50547 R24 2.68653 0.00014 0.00000 -0.00997 -0.00997 2.67656 R25 2.62119 0.00029 0.00000 0.00190 0.00190 2.62309 R26 2.93342 0.00001 0.00000 0.00044 0.00044 2.93387 R27 2.92722 0.00021 0.00000 0.00110 0.00110 2.92833 R28 2.93343 0.00004 0.00000 -0.00120 -0.00120 2.93223 R29 2.07812 -0.00000 0.00000 -0.00031 -0.00031 2.07781 R30 2.07396 -0.00001 0.00000 -0.00101 -0.00101 2.07294 R31 2.07381 -0.00003 0.00000 0.00038 0.00038 2.07419 R32 2.07383 0.00003 0.00000 0.00049 0.00049 2.07431 R33 2.07792 -0.00001 0.00000 -0.00018 -0.00018 2.07774 R34 2.07354 0.00006 0.00000 0.00012 0.00012 2.07366 R35 2.07430 -0.00004 0.00000 -0.00033 -0.00033 2.07397 R36 2.07320 -0.00003 0.00000 0.00015 0.00015 2.07335 R37 2.07764 0.00000 0.00000 0.00015 0.00015 2.07778 A1 2.03058 -0.00004 0.00000 0.01056 -0.00826 2.02232 A2 1.81227 -0.00009 0.00000 -0.01430 -0.01073 1.80155 A3 1.91083 0.00005 0.00000 0.00683 0.01545 1.92628 A4 1.91303 0.00011 0.00000 0.00099 0.01184 1.92488 A5 1.93134 -0.00002 0.00000 0.00002 -0.00003 1.93131 A6 1.85458 -0.00001 0.00000 -0.00649 -0.00909 1.84548 A7 2.04995 -0.00013 0.00000 -0.00384 -0.00342 2.04653 A8 1.98765 0.00002 0.00000 -0.00915 -0.00906 1.97859 A9 1.81473 0.00007 0.00000 0.01912 0.01356 1.82830 A10 2.00821 0.00007 0.00000 -0.00061 -0.00080 2.00740 A11 1.93501 0.00001 0.00000 0.00318 0.01211 1.94712 A12 1.60172 -0.00001 0.00000 -0.00460 -0.00945 1.59226 A13 1.99842 -0.00001 0.00000 -0.00185 -0.00168 1.99674 A14 1.98864 -0.00003 0.00000 0.00345 0.00342 1.99206 A15 1.81636 0.00002 0.00000 0.00187 0.00192 1.81828 A16 1.93307 0.00003 0.00000 -0.00023 -0.00034 1.93273 A17 1.90005 -0.00000 0.00000 -0.00545 -0.00550 1.89455 A18 1.81145 0.00001 0.00000 0.00217 0.00211 1.81356 A19 1.90365 -0.00000 0.00000 0.00021 -0.00189 1.90176 A20 1.97135 0.00006 0.00000 0.00395 0.02117 1.99252 A21 1.90398 -0.00001 0.00000 -0.00072 -0.02579 1.87819 A22 1.90630 -0.00002 0.00000 -0.00097 -0.00630 1.90000 A23 1.85744 0.00001 0.00000 -0.00166 0.00494 1.86238 A24 1.91760 -0.00004 0.00000 -0.00115 0.00690 1.92450 A25 1.91150 0.00003 0.00000 0.00011 0.00011 1.91160 A26 1.90729 0.00001 0.00000 0.00387 0.00387 1.91116 A27 1.97930 -0.00007 0.00000 -0.00498 -0.00498 1.97432 A28 1.85049 -0.00001 0.00000 0.00019 0.00019 1.85067 A29 1.90589 0.00003 0.00000 0.00139 0.00139 1.90728 A30 1.90495 0.00001 0.00000 -0.00025 -0.00024 1.90471 A31 1.90531 0.00001 0.00000 -0.00113 -0.00113 1.90418 A32 1.97702 0.00000 0.00000 0.00153 0.00153 1.97855 A33 1.90547 -0.00001 0.00000 0.00045 0.00045 1.90592 A34 1.90978 0.00000 0.00000 -0.00000 -0.00000 1.90978 A35 1.85108 -0.00000 0.00000 -0.00062 -0.00062 1.85046 A36 1.91093 -0.00001 0.00000 -0.00037 -0.00037 1.91055 A37 1.93984 -0.00000 0.00000 -0.00027 -0.00027 1.93958 A38 1.93960 -0.00001 0.00000 0.00056 0.00056 1.94016 A39 1.94554 -0.00000 0.00000 -0.00057 -0.00057 1.94497 A40 1.87646 0.00001 0.00000 0.00018 0.00018 1.87664 A41 1.87972 0.00000 0.00000 -0.00010 -0.00010 1.87963 A42 1.87963 0.00000 0.00000 0.00021 0.00021 1.87984 A43 1.98573 0.00002 0.00000 -0.10384 -0.13920 1.84653 A44 1.98611 -0.00004 0.00000 -0.00820 -0.00820 1.97791 A45 1.93519 0.00004 0.00000 0.00365 0.00363 1.93882 A46 1.89391 0.00002 0.00000 0.00193 0.00193 1.89584 A47 1.95294 0.00001 0.00000 -0.00309 -0.00309 1.94986 A48 1.89436 -0.00004 0.00000 0.00272 0.00272 1.89707 A49 1.89704 -0.00012 0.00000 -0.00640 -0.00640 1.89064 A50 1.88902 0.00009 0.00000 0.00136 0.00137 1.89039 A51 1.97530 -0.00005 0.00000 -0.00265 -0.00266 1.97264 A52 1.92252 -0.00005 0.00000 -0.00425 -0.00426 1.91827 A53 1.91220 0.00016 0.00000 0.00887 0.00887 1.92107 A54 1.88340 0.00001 0.00000 -0.00176 -0.00178 1.88163 A55 1.88883 -0.00005 0.00000 0.00060 0.00059 1.88942 A56 1.87878 -0.00003 0.00000 -0.00082 -0.00081 1.87797 A57 1.91624 0.00009 0.00000 0.00485 0.00485 1.92109 A58 1.97084 -0.00002 0.00000 -0.00163 -0.00163 1.96921 A59 1.91694 -0.00000 0.00000 -0.00094 -0.00095 1.91599 A60 1.88887 -0.00002 0.00000 -0.00180 -0.00180 1.88708 A61 1.87896 -0.00003 0.00000 -0.00039 -0.00039 1.87857 A62 1.88948 -0.00002 0.00000 -0.00012 -0.00013 1.88935 A63 1.91435 0.00012 0.00000 0.00087 0.00087 1.91522 A64 1.92896 -0.00003 0.00000 -0.00296 -0.00296 1.92600 A65 1.96919 -0.00004 0.00000 0.00144 0.00144 1.97064 A66 1.88049 -0.00003 0.00000 0.00045 0.00045 1.88093 A67 1.88707 -0.00004 0.00000 0.00007 0.00007 1.88714 A68 1.88111 0.00001 0.00000 0.00014 0.00014 1.88125 A69 1.13351 -0.00005 0.00000 0.05267 0.03529 1.16881 A70 3.08180 0.00036 0.00000 0.03608 0.03611 3.11792 A71 3.30897 0.00003 0.00000 0.00652 0.00659 3.31556 D1 -3.01207 -0.00001 0.00000 -0.09035 -0.09742 -3.10949 D2 -0.59001 -0.00002 0.00000 -0.10806 -0.11450 -0.70451 D3 1.12635 0.00000 0.00000 -0.10694 -0.12168 1.00467 D4 -0.90884 0.00004 0.00000 -0.09330 -0.09494 -1.00378 D5 1.51322 0.00003 0.00000 -0.11101 -0.11201 1.40120 D6 -3.05361 0.00005 0.00000 -0.10989 -0.11920 3.11038 D7 1.06584 0.00001 0.00000 -0.10485 -0.10424 0.96161 D8 -2.79529 -0.00000 0.00000 -0.12256 -0.12131 -2.91659 D9 -1.07892 0.00002 0.00000 -0.12144 -0.12849 -1.20741 D10 0.97370 -0.00001 0.00000 -0.30461 -0.30828 0.66542 D11 3.09687 0.00000 0.00000 -0.30305 -0.30343 2.79343 D12 -1.04848 -0.00002 0.00000 -0.30235 -0.29917 -1.34765 D13 -1.07474 0.00005 0.00000 -0.29377 -0.29769 -1.37242 D14 1.04843 0.00007 0.00000 -0.29221 -0.29284 0.75559 D15 -3.09692 0.00004 0.00000 -0.29151 -0.28857 2.89770 D16 -3.11450 0.00000 0.00000 -0.28645 -0.29371 2.87498 D17 -0.99133 0.00002 0.00000 -0.28489 -0.28886 -1.28019 D18 1.14651 -0.00001 0.00000 -0.28419 -0.28459 0.86191 D19 -3.13673 0.00003 0.00000 -0.02022 -0.02006 3.12640 D20 -0.88633 0.00002 0.00000 -0.01902 -0.01889 -0.90522 D21 1.07438 0.00003 0.00000 -0.01379 -0.01369 1.06069 D22 0.73267 0.00006 0.00000 0.00115 0.00063 0.73330 D23 2.98307 0.00005 0.00000 0.00234 0.00179 2.98486 D24 -1.33940 0.00006 0.00000 0.00757 0.00699 -1.33241 D25 -1.05460 0.00003 0.00000 0.00522 0.00567 -1.04893 D26 1.19579 0.00003 0.00000 0.00642 0.00684 1.20263 D27 -3.12668 0.00003 0.00000 0.01165 0.01203 -3.11464 D28 -0.54494 -0.00000 0.00000 0.18287 0.18219 -0.36275 D29 -2.76340 0.00011 0.00000 0.17293 0.16962 -2.59378 D30 1.46497 0.00003 0.00000 0.17490 0.17196 1.63692 D31 1.59470 0.00017 0.00000 0.00773 0.00753 1.60223 D32 -0.58300 0.00013 0.00000 0.00620 0.00648 -0.57653 D33 -2.63504 0.00018 0.00000 0.01705 0.01698 -2.61807 D34 -0.99672 -0.00002 0.00000 0.02402 0.01749 -0.97923 D35 1.02334 -0.00000 0.00000 0.02648 0.01996 1.04330 D36 -3.13042 -0.00003 0.00000 0.02558 0.01905 -3.11137 D37 1.12495 0.00001 0.00000 0.02625 0.02480 1.14975 D38 -3.13817 0.00002 0.00000 0.02872 0.02727 -3.11090 D39 -1.00875 -0.00000 0.00000 0.02782 0.02636 -0.98239 D40 -3.12692 -0.00001 0.00000 0.02304 0.03102 -3.09590 D41 -1.10686 0.00000 0.00000 0.02551 0.03349 -1.07338 D42 1.02256 -0.00002 0.00000 0.02461 0.03258 1.05514 D43 0.37561 0.00006 0.00000 0.40949 0.39184 0.76745 D44 -1.67598 0.00007 0.00000 0.41051 0.40447 -1.27151 D45 2.54541 0.00010 0.00000 0.41321 0.40547 2.95087 D46 1.02226 -0.00001 0.00000 0.01127 0.01127 1.03353 D47 -3.12830 0.00000 0.00000 0.01149 0.01149 -3.11681 D48 -0.99408 -0.00001 0.00000 0.01239 0.01239 -0.98169 D49 -1.11456 -0.00002 0.00000 0.01353 0.01353 -1.10103 D50 1.01807 -0.00001 0.00000 0.01375 0.01375 1.03182 D51 -3.13089 -0.00002 0.00000 0.01465 0.01465 -3.11625 D52 -3.13021 -0.00003 0.00000 0.01268 0.01268 -3.11753 D53 -0.99758 -0.00002 0.00000 0.01290 0.01290 -0.98468 D54 1.13664 -0.00003 0.00000 0.01379 0.01379 1.15043 D55 -1.05539 0.00003 0.00000 0.02730 0.02730 -1.02809 D56 1.03368 0.00003 0.00000 0.02773 0.02773 1.06141 D57 3.13060 0.00002 0.00000 0.02799 0.02799 -3.12460 D58 1.07475 0.00004 0.00000 0.02690 0.02690 1.10164 D59 -3.11936 0.00004 0.00000 0.02732 0.02732 -3.09204 D60 -1.02245 0.00004 0.00000 0.02758 0.02758 -0.99486 D61 3.09661 0.00004 0.00000 0.02594 0.02594 3.12255 D62 -1.09750 0.00004 0.00000 0.02637 0.02637 -1.07113 D63 0.99942 0.00003 0.00000 0.02663 0.02663 1.02605 D64 0.11673 -0.00006 0.00000 -0.39584 -0.37674 -0.26001 D65 1.20367 -0.00028 0.00000 -0.09282 -0.09282 1.11085 D66 -3.00055 -0.00030 0.00000 -0.08610 -0.08610 -3.08665 D67 -0.91746 -0.00017 0.00000 -0.08504 -0.08504 -1.00249 D68 3.07964 0.00006 0.00000 0.01113 0.01113 3.09077 D69 -1.09353 0.00001 0.00000 0.00400 0.00402 -1.08951 D70 0.97006 0.00004 0.00000 0.00583 0.00583 0.97589 D71 1.00095 0.00004 0.00000 0.00489 0.00488 1.00582 D72 3.11096 -0.00001 0.00000 -0.00224 -0.00224 3.10872 D73 -1.10864 0.00002 0.00000 -0.00041 -0.00042 -1.10906 D74 -1.04991 0.00002 0.00000 0.00529 0.00529 -1.04463 D75 1.06010 -0.00003 0.00000 -0.00183 -0.00183 1.05828 D76 3.12369 -0.00000 0.00000 -0.00000 -0.00001 3.12368 D77 1.04429 0.00000 0.00000 0.04649 0.04650 1.09079 D78 -3.12938 0.00002 0.00000 0.04654 0.04654 -3.08284 D79 -1.01859 -0.00002 0.00000 0.04462 0.04462 -0.97398 D80 -3.13444 0.00004 0.00000 0.05363 0.05363 -3.08080 D81 -1.02492 0.00006 0.00000 0.05368 0.05368 -0.97124 D82 1.08586 0.00002 0.00000 0.05175 0.05175 1.13762 D83 -1.07846 -0.00008 0.00000 0.04827 0.04827 -1.03019 D84 1.03105 -0.00006 0.00000 0.04832 0.04832 1.07937 D85 -3.14135 -0.00010 0.00000 0.04639 0.04639 -3.09496 D86 -0.99561 -0.00001 0.00000 -0.02383 -0.02382 -1.01944 D87 1.07529 0.00001 0.00000 -0.02455 -0.02454 1.05074 D88 -3.10041 -0.00002 0.00000 -0.02549 -0.02548 -3.12589 D89 -3.13857 0.00001 0.00000 -0.02195 -0.02195 3.12266 D90 -1.06767 0.00003 0.00000 -0.02267 -0.02268 -1.09035 D91 1.03982 -0.00000 0.00000 -0.02361 -0.02361 1.01621 D92 1.09036 0.00008 0.00000 -0.02243 -0.02243 1.06793 D93 -3.12192 0.00010 0.00000 -0.02315 -0.02315 3.13811 D94 -1.01443 0.00007 0.00000 -0.02408 -0.02409 -1.03852 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.954096 0.001800 NO RMS Displacement 0.231873 0.001200 NO Predicted change in Energy=-2.075635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099316 -0.386662 0.231265 2 6 0 0.168497 -0.107895 1.715831 3 6 0 1.466462 0.172652 2.274759 4 1 0 1.460575 0.381983 3.348037 5 1 0 2.230979 -0.573248 2.029034 6 1 0 -0.635077 0.534586 2.072483 7 6 0 -1.297377 -0.637044 -0.335740 8 1 0 -2.011718 0.035940 0.162719 9 6 0 -1.404125 -0.437743 -1.852906 10 1 0 -1.066858 0.576042 -2.115242 11 1 0 -0.716197 -1.128681 -2.363552 12 6 0 -2.824843 -0.653940 -2.390466 13 1 0 -3.507395 0.053410 -1.897953 14 6 0 -2.930927 -0.490109 -3.910048 15 1 0 -2.610173 0.511349 -4.223243 16 1 0 -2.297577 -1.218173 -4.432113 17 1 0 -3.960692 -0.634114 -4.257707 18 1 0 -3.170533 -1.657887 -2.105159 19 1 0 -1.585945 -1.657153 -0.066383 20 1 0 0.537093 0.522201 -0.216948 21 1 0 0.778573 -1.207241 -0.035601 22 1 0 1.851256 1.219431 1.659929 23 8 0 2.405915 2.237679 0.846518 24 6 0 2.152577 3.517918 1.319351 25 6 0 2.820706 3.744982 2.702251 26 1 0 2.682899 4.766933 3.083823 27 1 0 2.397918 3.051649 3.439712 28 1 0 3.897905 3.544434 2.637600 29 6 0 2.734929 4.541635 0.312306 30 1 0 2.232888 4.442180 -0.658758 31 1 0 2.624051 5.582215 0.649626 32 1 0 3.802776 4.342833 0.156362 33 6 0 0.631057 3.786471 1.462640 34 1 0 0.137794 3.651082 0.491628 35 1 0 0.182851 3.075499 2.167916 36 1 0 0.407501 4.801522 1.821286 37 35 0 -0.818472 -1.987806 2.724561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512096 0.000000 3 C 2.521465 1.440771 0.000000 4 H 3.486848 2.138584 1.093517 0.000000 5 H 2.794776 2.137401 1.096008 1.801599 0.000000 6 H 2.185890 1.088904 2.142050 2.458065 3.073022 7 C 1.528051 2.576380 3.887045 4.713272 4.248002 8 H 2.154010 2.680706 4.071504 4.724703 4.674904 9 C 2.570353 3.913799 5.064629 5.994019 5.319944 10 H 2.791570 4.083014 5.084540 6.022707 5.419560 11 H 2.819349 4.297215 5.288799 6.296244 5.318756 12 C 3.936448 5.110767 6.392408 7.236599 6.715641 13 H 4.211365 5.157290 6.493458 7.232503 6.981609 14 C 5.132597 6.434519 7.617619 8.527933 7.869237 15 H 5.290595 6.586127 7.678391 8.597209 7.981483 16 H 5.308824 6.716507 7.815659 8.787203 7.916449 17 H 6.057704 7.280816 8.531002 9.395208 8.824036 18 H 4.215069 5.305805 6.635984 7.439461 6.887984 19 H 2.131395 2.941862 4.259850 5.009753 4.487152 20 H 1.103891 2.066040 2.682259 3.685322 3.018890 21 H 1.098161 2.155984 2.777599 3.799969 2.602719 22 H 2.773068 2.143967 1.273510 1.924489 1.869258 23 O 3.547689 3.356108 2.680817 3.254976 3.054547 24 C 4.543738 4.152142 3.546034 3.798489 4.153003 25 C 5.530119 4.780366 3.844251 3.684666 4.410002 26 H 6.432070 5.653102 4.820966 4.559788 5.462082 27 H 5.234470 4.233768 3.242429 2.830924 3.893296 28 H 5.972708 5.300721 4.172826 4.055415 4.483782 29 C 5.589377 5.493140 4.954618 5.304936 5.418778 30 H 5.353689 5.532049 5.236582 5.756394 5.690232 31 H 6.494367 6.288394 5.765799 5.973066 6.320364 32 H 6.007441 5.953899 5.228420 5.600092 5.490474 33 C 4.383385 3.929905 3.796989 3.979115 4.678429 34 H 4.046313 3.953420 4.128485 4.538263 4.958831 35 H 3.967890 3.215367 3.175782 3.206290 4.186583 36 H 5.435107 4.916362 4.770059 4.792938 5.679470 37 Br 3.102019 2.350682 3.176606 3.346442 3.432766 6 7 8 9 10 6 H 0.000000 7 C 2.758786 0.000000 8 H 2.406447 1.100751 0.000000 9 C 4.116496 1.533919 2.157844 0.000000 10 H 4.210131 2.165952 2.524595 1.100150 0.000000 11 H 4.738296 2.165986 3.068675 1.100636 1.758039 12 C 5.111320 2.560340 2.766923 1.534325 2.163126 13 H 4.924033 2.793101 2.546315 2.160325 2.505310 14 C 6.489346 3.932652 4.208219 2.562362 2.798707 15 H 6.598311 4.260859 4.452058 2.823796 2.613364 16 H 6.938721 4.256569 4.771478 2.838950 3.178328 17 H 7.245474 4.740789 4.877257 3.515347 3.798540 18 H 5.356134 2.771584 3.058623 2.161615 3.068548 19 H 3.206652 1.093822 1.760777 2.170641 3.074807 20 H 2.572087 2.173302 2.622410 2.714070 2.485775 21 H 3.078374 2.173655 3.061137 2.942600 3.303123 22 H 2.611717 4.164503 4.308695 5.067912 4.814691 23 O 3.694746 4.834888 4.983043 5.381559 4.857285 24 C 4.151926 5.648470 5.550074 6.193593 5.551200 25 C 4.758749 6.737222 6.599889 7.489582 6.954393 26 H 5.472160 7.532528 7.276989 8.256131 7.658624 27 H 4.171807 6.443268 6.267222 7.392103 6.999344 28 H 5.470509 7.301813 7.304671 8.008364 7.486637 29 C 5.523731 6.595315 6.546321 6.827453 6.006039 30 H 5.563649 6.194000 6.173042 6.202217 5.287409 31 H 6.174545 7.418068 7.244902 7.663469 6.806547 32 H 6.153764 7.145132 7.235863 7.348666 6.562183 33 C 3.542564 5.149807 4.768703 5.742716 5.098138 34 H 3.578964 4.596986 4.218748 4.959117 4.207473 35 H 2.671021 4.716180 4.251572 5.570312 5.114148 36 H 4.399638 6.094044 5.595912 6.650682 5.960257 37 Br 2.611761 3.379253 3.475978 4.868151 5.482583 11 12 13 14 15 11 H 0.000000 12 C 2.161595 0.000000 13 H 3.066742 1.099450 0.000000 14 C 2.775690 1.532065 2.162466 0.000000 15 H 3.120144 2.182441 2.534105 1.097221 0.000000 16 H 2.605325 2.182817 3.082621 1.097161 1.769913 17 H 3.789349 2.185665 2.499322 1.096367 1.771208 18 H 2.524003 1.099459 1.756402 2.163039 3.083158 19 H 2.512515 2.818274 3.157949 4.236122 4.799055 20 H 2.983966 4.172542 4.404932 5.166326 5.094683 21 H 2.767646 4.340063 4.840157 5.411655 5.654511 22 H 5.319195 6.463832 6.537068 7.537668 7.417374 23 O 5.602188 6.797085 6.875346 7.651642 7.337835 24 C 6.586692 7.479429 7.374899 8.321833 7.902125 25 C 7.869221 8.783992 8.650690 9.733437 9.376209 26 H 8.716995 9.470424 9.238784 10.395469 9.975962 27 H 7.800688 8.660231 8.506046 9.744722 9.500261 28 H 8.254663 9.386327 9.359325 10.285047 9.931055 29 C 7.157023 8.075274 7.999751 8.674598 8.086070 30 H 6.529772 7.385790 7.331286 7.846232 7.184165 31 H 8.079148 8.821692 8.640167 9.408588 8.766734 32 H 7.530508 8.682132 8.721122 9.232323 8.659511 33 C 6.372877 6.819598 6.508157 7.735803 7.318555 34 H 5.632716 5.967990 5.651614 6.777999 6.295971 35 H 6.246409 6.613153 6.267554 7.703949 7.431202 36 H 7.344581 7.612422 7.190529 8.484966 8.003016 37 Br 5.161148 5.654046 5.724029 7.122051 7.597891 16 17 18 19 20 16 H 0.000000 17 H 1.771297 0.000000 18 H 2.523909 2.511160 0.000000 19 H 4.445079 4.924757 2.582156 0.000000 20 H 5.369532 6.155881 4.697298 3.046234 0.000000 21 H 5.365831 6.373013 4.481249 2.407138 1.755610 22 H 7.763227 8.498987 6.904578 4.803044 2.394957 23 O 7.869542 8.650665 7.415160 5.651376 2.750694 24 C 8.678350 9.258240 8.176290 6.532852 3.734210 25 C 10.086074 10.658558 9.391333 7.501131 4.911510 26 H 10.822011 11.278594 10.122574 8.331608 5.789414 27 H 10.111611 10.642698 9.161493 7.094834 4.819952 28 H 10.537897 11.258911 9.976007 8.027493 5.345783 29 C 9.000613 9.617939 8.896780 7.565602 4.611556 30 H 8.173305 8.779615 8.276463 7.220544 4.293850 31 H 9.812838 10.299685 9.673940 8.405069 5.541668 32 H 9.444215 10.223769 9.473656 8.067699 5.039968 33 C 8.268705 8.564351 7.538057 6.073388 3.672234 34 H 7.340566 7.597149 6.772996 5.608922 3.232865 35 H 8.255213 8.498166 7.204811 5.524375 3.511751 36 H 9.091709 9.251022 8.363208 7.017948 4.741706 37 Br 7.348338 7.775481 5.382122 2.913368 4.097581 21 22 23 24 25 21 H 0.000000 22 H 3.148682 0.000000 23 O 3.910735 1.416373 0.000000 24 C 5.104008 2.343039 1.388079 0.000000 25 C 6.015867 2.899083 2.426471 1.552536 0.000000 26 H 7.003428 3.912017 3.388123 2.225902 1.099532 27 H 5.730463 2.612181 2.717952 2.184841 1.096955 28 H 6.281293 3.248116 2.672381 2.187385 1.097614 29 C 6.082593 3.692426 2.387854 1.549603 2.520684 30 H 5.866797 3.988491 2.674999 2.184863 3.482527 31 H 7.069090 4.544427 3.357421 2.220843 2.761769 32 H 6.323446 3.978038 2.619010 2.180868 2.793464 33 C 5.215711 2.849123 2.434848 1.551669 2.516529 34 H 4.928678 3.195905 2.695928 2.182248 3.477598 35 H 4.853064 2.546884 2.718465 2.189890 2.773446 36 H 6.300075 3.865467 3.393688 2.223705 2.777757 37 Br 3.283037 4.306652 5.637237 6.412077 6.790359 26 27 28 29 30 26 H 0.000000 27 H 1.774844 0.000000 28 H 1.780410 1.770927 0.000000 29 C 2.781146 3.480561 2.784585 0.000000 30 H 3.783502 4.331081 3.800553 1.097680 0.000000 31 H 2.567775 3.773524 3.118861 1.099493 1.778920 32 H 3.162912 3.797522 2.608263 1.097333 1.771677 33 C 2.792776 2.751467 3.480145 2.513925 2.737909 34 H 3.800284 3.762802 4.330705 2.751427 2.517666 35 H 3.154373 2.554321 3.773874 3.479360 3.749740 36 H 2.602428 3.105337 3.798625 2.785943 3.100286 37 Br 7.616768 6.021022 7.270313 7.815320 7.880505 31 32 33 34 35 31 H 0.000000 32 H 1.780103 0.000000 33 C 2.803162 3.475011 0.000000 34 H 3.152097 3.744732 1.097499 0.000000 35 H 3.814222 4.330859 1.097170 1.772927 0.000000 36 H 2.625902 3.809233 1.099514 1.778832 1.774760 37 Br 8.570971 8.247943 6.085708 6.139828 5.191296 36 37 36 H 0.000000 37 Br 6.958008 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.751360 0.120711 -0.708754 2 6 0 -0.036831 -1.038997 -0.052278 3 6 0 1.147161 -1.538620 -0.703708 4 1 0 1.634644 -2.366749 -0.181843 5 1 0 1.008516 -1.776337 -1.764605 6 1 0 0.038673 -0.943027 1.029758 7 6 0 -1.977537 0.653462 0.031250 8 1 0 -1.779743 0.630911 1.113850 9 6 0 -2.382928 2.077603 -0.369234 10 1 0 -1.530112 2.757268 -0.224011 11 1 0 -2.613854 2.105089 -1.445021 12 6 0 -3.590140 2.604205 0.417837 13 1 0 -3.349872 2.599767 1.490703 14 6 0 -4.021322 4.013164 -0.001852 15 1 0 -3.203748 4.732859 0.130462 16 1 0 -4.316356 4.038904 -1.058286 17 1 0 -4.873890 4.364629 0.591124 18 1 0 -4.433829 1.910381 0.292900 19 1 0 -2.802445 -0.041026 -0.152213 20 1 0 0.029513 0.898912 -0.765460 21 1 0 -1.003165 -0.124960 -1.749041 22 1 0 1.941115 -0.542954 -0.714295 23 8 0 2.756893 0.591223 -0.947236 24 6 0 3.667975 0.831630 0.072027 25 6 0 4.684699 -0.334783 0.198992 26 1 0 5.453248 -0.153964 0.964242 27 1 0 4.159579 -1.260945 0.463157 28 1 0 5.188619 -0.501448 -0.761761 29 6 0 4.443328 2.133075 -0.254071 30 1 0 3.752005 2.985040 -0.287682 31 1 0 5.227881 2.358148 0.482613 32 1 0 4.913690 2.047479 -1.241781 33 6 0 2.962161 1.014856 1.441673 34 1 0 2.250534 1.848331 1.383281 35 1 0 2.398399 0.111000 1.704352 36 1 0 3.665281 1.222190 2.261164 37 35 0 -1.676602 -2.709918 0.159571 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4145553 0.2564799 0.1676475 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1106.5439229474 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.002864 0.003876 0.012250 Ang= 1.51 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21338667. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 1336. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2650 2396. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 437. Iteration 1 A^-1*A deviation from orthogonality is 5.32D-15 for 2235 2207. Error on total polarization charges = 0.01080 SCF Done: E(RB3LYP) = -3080.64381525 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0068 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 0.001491994 0.001873174 -0.000091588 2 6 0.002406556 0.000318022 -0.000924869 3 6 -0.001125496 -0.000803536 0.000523396 4 1 0.000142065 0.000075225 0.000006108 5 1 0.000024673 0.000084597 -0.000096166 6 1 -0.000052393 -0.000152122 -0.000208330 7 6 -0.001163773 0.000893020 -0.000440662 8 1 -0.000133838 -0.000582568 -0.000322861 9 6 0.001069630 -0.001304250 0.000124727 10 1 -0.000108370 0.000074246 0.000052658 11 1 0.000202399 0.000122521 -0.000062695 12 6 0.000035143 -0.000149283 0.000027776 13 1 0.000003052 -0.000012093 0.000062751 14 6 0.000020642 0.000062280 -0.000012070 15 1 -0.000023371 0.000030048 -0.000031135 16 1 0.000056739 0.000023558 -0.000006116 17 1 0.000029313 -0.000038409 -0.000032717 18 1 0.000039511 0.000008054 -0.000081466 19 1 -0.003567386 -0.000572290 -0.000183164 20 1 -0.000445369 0.000009551 0.000202318 21 1 0.000181370 0.000226322 0.000773609 22 1 0.001219416 0.000368262 0.000203818 23 8 -0.001221054 0.000252132 -0.000361320 24 6 0.000346136 -0.000126488 0.000508533 25 6 0.000094206 0.000008092 0.000016763 26 1 0.000156006 0.000044235 -0.000079103 27 1 0.000101395 -0.000203188 0.000313532 28 1 -0.000105857 0.000154902 -0.000491347 29 6 0.000170995 -0.000108784 0.000299326 30 1 0.000158187 -0.000354264 0.000030031 31 1 -0.000241074 0.000025607 -0.000061924 32 1 0.000063266 0.000026898 0.000382763 33 6 -0.000307114 0.000154673 -0.000232151 34 1 -0.000084511 -0.000181689 0.000061484 35 1 0.000037081 0.000131586 0.000075806 36 1 -0.000013396 0.000097530 -0.000149424 37 35 0.000543227 -0.000475574 0.000203709 ------------------------------------------------------------------- Cartesian Forces: Max 0.003567386 RMS 0.000601359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002645245 RMS 0.000438177 Search for a saddle point. Step number 54 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03859 0.00129 0.00177 0.00216 0.00283 Eigenvalues --- 0.00356 0.00385 0.00525 0.00628 0.00692 Eigenvalues --- 0.00787 0.01251 0.01398 0.01732 0.02472 Eigenvalues --- 0.02934 0.03387 0.03457 0.03733 0.03988 Eigenvalues --- 0.04186 0.04251 0.04343 0.04358 0.04424 Eigenvalues --- 0.04470 0.04556 0.04574 0.04686 0.04708 Eigenvalues --- 0.04752 0.04787 0.04899 0.04906 0.04939 Eigenvalues --- 0.05339 0.05685 0.05863 0.06189 0.06801 Eigenvalues --- 0.06812 0.07104 0.07267 0.07709 0.08194 Eigenvalues --- 0.08565 0.09698 0.09835 0.10373 0.10975 Eigenvalues --- 0.11538 0.11639 0.11955 0.11960 0.12190 Eigenvalues --- 0.12425 0.12956 0.13228 0.13369 0.13802 Eigenvalues --- 0.13896 0.14350 0.14409 0.14855 0.15156 Eigenvalues --- 0.17044 0.17611 0.18013 0.19148 0.20071 Eigenvalues --- 0.22400 0.24234 0.24447 0.24979 0.25939 Eigenvalues --- 0.27298 0.31637 0.32204 0.32746 0.32833 Eigenvalues --- 0.33016 0.33040 0.33103 0.33253 0.33324 Eigenvalues --- 0.33410 0.33738 0.33933 0.34012 0.34030 Eigenvalues --- 0.34182 0.34224 0.34249 0.34355 0.34679 Eigenvalues --- 0.34801 0.34815 0.35193 0.35235 0.35414 Eigenvalues --- 0.35494 0.36397 0.39016 0.39512 0.40628 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71306 0.45186 0.39601 0.11995 -0.11648 A70 D22 A44 D26 A18 1 0.08607 -0.08186 -0.07983 0.07748 -0.07579 RFO step: Lambda0=1.649919640D-05 Lambda=-1.49137628D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11131924 RMS(Int)= 0.00547923 Iteration 2 RMS(Cart)= 0.01313891 RMS(Int)= 0.00111059 Iteration 3 RMS(Cart)= 0.00010921 RMS(Int)= 0.00111002 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00111002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85745 -0.00027 0.00000 -0.00240 -0.00205 2.85540 R2 2.88760 0.00265 0.00000 0.01101 0.00967 2.89727 R3 2.08605 -0.00025 0.00000 -0.00176 -0.00176 2.08429 R4 2.07522 -0.00025 0.00000 -0.00062 -0.00062 2.07460 R5 2.72266 -0.00020 0.00000 0.00036 0.00036 2.72303 R6 2.05773 -0.00012 0.00000 0.00002 0.00002 2.05775 R7 4.44215 0.00058 0.00000 0.00165 0.00262 4.44476 R8 2.06645 0.00002 0.00000 -0.00006 -0.00006 2.06639 R9 2.07116 -0.00002 0.00000 0.00001 0.00001 2.07117 R10 2.40658 0.00016 0.00000 -0.00769 -0.00769 2.39889 R11 2.08012 -0.00041 0.00000 -0.00084 -0.00084 2.07928 R12 2.89869 -0.00033 0.00000 -0.00042 -0.00042 2.89826 R13 2.06702 0.00128 0.00000 0.00671 0.00584 2.07286 R14 2.07898 0.00002 0.00000 0.00026 0.00026 2.07924 R15 2.07990 0.00008 0.00000 -0.00011 -0.00011 2.07979 R16 2.89945 -0.00010 0.00000 -0.00040 -0.00040 2.89906 R17 2.07766 0.00002 0.00000 0.00006 0.00006 2.07772 R18 2.89518 0.00006 0.00000 0.00023 0.00023 2.89541 R19 2.07768 -0.00004 0.00000 -0.00011 -0.00011 2.07757 R20 2.07345 0.00002 0.00000 0.00002 0.00002 2.07347 R21 2.07333 0.00002 0.00000 0.00009 0.00009 2.07342 R22 2.07183 -0.00001 0.00000 -0.00002 -0.00002 2.07181 R23 5.50547 0.00051 0.00000 -0.02001 -0.01993 5.48553 R24 2.67656 -0.00050 0.00000 0.01427 0.01427 2.69083 R25 2.62309 -0.00018 0.00000 -0.00227 -0.00227 2.62082 R26 2.93387 -0.00012 0.00000 -0.00042 -0.00042 2.93344 R27 2.92833 -0.00062 0.00000 -0.00076 -0.00076 2.92757 R28 2.93223 0.00036 0.00000 0.00156 0.00156 2.93378 R29 2.07781 -0.00001 0.00000 0.00004 0.00004 2.07785 R30 2.07294 0.00029 0.00000 0.00086 0.00086 2.07380 R31 2.07419 -0.00010 0.00000 -0.00012 -0.00012 2.07407 R32 2.07431 -0.00006 0.00000 -0.00014 -0.00014 2.07417 R33 2.07774 0.00002 0.00000 0.00019 0.00019 2.07793 R34 2.07366 0.00001 0.00000 -0.00009 -0.00009 2.07357 R35 2.07397 0.00001 0.00000 -0.00005 -0.00005 2.07392 R36 2.07335 -0.00006 0.00000 0.00019 0.00019 2.07354 R37 2.07778 0.00004 0.00000 0.00021 0.00021 2.07799 A1 2.02232 0.00063 0.00000 0.02137 0.01704 2.03936 A2 1.80155 0.00010 0.00000 0.00478 0.00564 1.80719 A3 1.92628 -0.00102 0.00000 -0.02023 -0.01819 1.90809 A4 1.92488 -0.00002 0.00000 -0.01433 -0.01197 1.91291 A5 1.93131 0.00007 0.00000 0.00071 0.00085 1.93216 A6 1.84548 0.00021 0.00000 0.00667 0.00606 1.85154 A7 2.04653 0.00093 0.00000 0.00467 0.00464 2.05117 A8 1.97859 -0.00031 0.00000 0.00538 0.00544 1.98402 A9 1.82830 -0.00059 0.00000 -0.00545 -0.00667 1.82163 A10 2.00740 -0.00018 0.00000 -0.00038 -0.00042 2.00698 A11 1.94712 -0.00009 0.00000 -0.01523 -0.01325 1.93387 A12 1.59226 -0.00008 0.00000 0.00906 0.00798 1.60025 A13 1.99674 0.00035 0.00000 -0.00032 -0.00024 1.99650 A14 1.99206 -0.00017 0.00000 -0.00129 -0.00125 1.99081 A15 1.81828 0.00021 0.00000 -0.00382 -0.00379 1.81449 A16 1.93273 -0.00009 0.00000 0.00057 0.00048 1.93321 A17 1.89455 -0.00037 0.00000 0.00116 0.00113 1.89568 A18 1.81356 0.00004 0.00000 0.00404 0.00399 1.81756 A19 1.90176 0.00012 0.00000 0.00103 0.00078 1.90255 A20 1.99252 -0.00123 0.00000 -0.02241 -0.01871 1.97381 A21 1.87819 0.00102 0.00000 0.03409 0.02842 1.90661 A22 1.90000 0.00095 0.00000 0.00940 0.00813 1.90813 A23 1.86238 -0.00053 0.00000 -0.01236 -0.01091 1.85147 A24 1.92450 -0.00030 0.00000 -0.00926 -0.00729 1.91721 A25 1.91160 -0.00020 0.00000 -0.00038 -0.00038 1.91122 A26 1.91116 -0.00000 0.00000 -0.00208 -0.00208 1.90908 A27 1.97432 0.00030 0.00000 0.00318 0.00318 1.97750 A28 1.85067 0.00003 0.00000 -0.00024 -0.00024 1.85043 A29 1.90728 -0.00000 0.00000 -0.00068 -0.00068 1.90660 A30 1.90471 -0.00014 0.00000 -0.00002 -0.00001 1.90469 A31 1.90418 0.00006 0.00000 0.00108 0.00108 1.90526 A32 1.97855 -0.00018 0.00000 -0.00127 -0.00127 1.97728 A33 1.90592 0.00003 0.00000 -0.00041 -0.00041 1.90551 A34 1.90978 0.00006 0.00000 0.00023 0.00023 1.91001 A35 1.85046 -0.00002 0.00000 0.00047 0.00047 1.85093 A36 1.91055 0.00005 0.00000 0.00001 0.00001 1.91056 A37 1.93958 0.00003 0.00000 0.00011 0.00011 1.93968 A38 1.94016 -0.00003 0.00000 -0.00040 -0.00040 1.93976 A39 1.94497 0.00004 0.00000 0.00045 0.00045 1.94543 A40 1.87664 -0.00001 0.00000 -0.00011 -0.00011 1.87653 A41 1.87963 -0.00002 0.00000 0.00006 0.00006 1.87969 A42 1.87984 -0.00001 0.00000 -0.00012 -0.00012 1.87972 A43 1.84653 -0.00089 0.00000 0.07142 0.06278 1.90931 A44 1.97791 0.00073 0.00000 0.01147 0.01147 1.98938 A45 1.93882 0.00018 0.00000 0.00152 0.00151 1.94033 A46 1.89584 -0.00015 0.00000 -0.00250 -0.00250 1.89333 A47 1.94986 -0.00012 0.00000 -0.00017 -0.00018 1.94967 A48 1.89707 -0.00052 0.00000 -0.00439 -0.00439 1.89269 A49 1.89064 0.00044 0.00000 0.00553 0.00553 1.89617 A50 1.89039 0.00015 0.00000 -0.00019 -0.00018 1.89021 A51 1.97264 0.00006 0.00000 0.00110 0.00109 1.97373 A52 1.91827 0.00048 0.00000 0.00545 0.00544 1.92371 A53 1.92107 -0.00079 0.00000 -0.00792 -0.00792 1.91315 A54 1.88163 -0.00005 0.00000 0.00150 0.00148 1.88311 A55 1.88942 0.00015 0.00000 -0.00080 -0.00081 1.88861 A56 1.87797 0.00016 0.00000 0.00078 0.00079 1.87876 A57 1.92109 -0.00020 0.00000 -0.00319 -0.00319 1.91790 A58 1.96921 0.00005 0.00000 0.00183 0.00183 1.97104 A59 1.91599 -0.00029 0.00000 -0.00117 -0.00117 1.91482 A60 1.88708 0.00014 0.00000 0.00185 0.00186 1.88893 A61 1.87857 0.00020 0.00000 0.00041 0.00040 1.87898 A62 1.88935 0.00012 0.00000 0.00030 0.00030 1.88965 A63 1.91522 0.00008 0.00000 -0.00059 -0.00059 1.91463 A64 1.92600 0.00000 0.00000 0.00061 0.00061 1.92661 A65 1.97064 -0.00002 0.00000 0.00036 0.00036 1.97100 A66 1.88093 -0.00005 0.00000 -0.00041 -0.00041 1.88053 A67 1.88714 -0.00002 0.00000 -0.00011 -0.00011 1.88703 A68 1.88125 0.00001 0.00000 0.00010 0.00010 1.88135 A69 1.16881 0.00107 0.00000 -0.00297 -0.00632 1.16249 A70 3.11792 -0.00110 0.00000 -0.03576 -0.03573 3.08219 A71 3.31556 -0.00068 0.00000 -0.01288 -0.01285 3.30272 D1 -3.10949 -0.00068 0.00000 0.03016 0.02854 -3.08095 D2 -0.70451 -0.00024 0.00000 0.04188 0.04041 -0.66410 D3 1.00467 -0.00071 0.00000 0.05136 0.04808 1.05275 D4 -1.00378 -0.00028 0.00000 0.02766 0.02730 -0.97648 D5 1.40120 0.00016 0.00000 0.03937 0.03916 1.44036 D6 3.11038 -0.00031 0.00000 0.04885 0.04684 -3.12597 D7 0.96161 -0.00041 0.00000 0.02939 0.02954 0.99115 D8 -2.91659 0.00004 0.00000 0.04111 0.04140 -2.87519 D9 -1.20741 -0.00043 0.00000 0.05058 0.04907 -1.15834 D10 0.66542 0.00047 0.00000 0.14467 0.14381 0.80923 D11 2.79343 0.00095 0.00000 0.14225 0.14215 2.93558 D12 -1.34765 0.00049 0.00000 0.14059 0.14098 -1.20667 D13 -1.37242 -0.00006 0.00000 0.13488 0.13411 -1.23831 D14 0.75559 0.00042 0.00000 0.13246 0.13245 0.88804 D15 2.89770 -0.00004 0.00000 0.13080 0.13128 3.02898 D16 2.87498 -0.00035 0.00000 0.13498 0.13342 3.00840 D17 -1.28019 0.00012 0.00000 0.13255 0.13176 -1.14843 D18 0.86191 -0.00033 0.00000 0.13089 0.13059 0.99251 D19 3.12640 0.00028 0.00000 0.01363 0.01367 3.14008 D20 -0.90522 0.00032 0.00000 0.01293 0.01296 -0.89227 D21 1.06069 0.00041 0.00000 0.01488 0.01489 1.07558 D22 0.73330 -0.00013 0.00000 -0.00069 -0.00080 0.73251 D23 2.98486 -0.00009 0.00000 -0.00139 -0.00151 2.98335 D24 -1.33241 0.00000 0.00000 0.00056 0.00042 -1.33199 D25 -1.04893 0.00011 0.00000 -0.00293 -0.00282 -1.05175 D26 1.20263 0.00015 0.00000 -0.00363 -0.00353 1.19910 D27 -3.11464 0.00024 0.00000 -0.00168 -0.00160 -3.11624 D28 -0.36275 -0.00000 0.00000 -0.07677 -0.07698 -0.43973 D29 -2.59378 -0.00069 0.00000 -0.06902 -0.06985 -2.66363 D30 1.63692 -0.00044 0.00000 -0.06923 -0.06992 1.56701 D31 1.60223 0.00030 0.00000 0.01550 0.01546 1.61769 D32 -0.57653 0.00027 0.00000 0.02393 0.02410 -0.55243 D33 -2.61807 0.00015 0.00000 0.01130 0.01118 -2.60689 D34 -0.97923 -0.00003 0.00000 -0.01126 -0.01278 -0.99200 D35 1.04330 -0.00012 0.00000 -0.01294 -0.01446 1.02885 D36 -3.11137 -0.00009 0.00000 -0.01229 -0.01381 -3.12518 D37 1.14975 -0.00001 0.00000 -0.01825 -0.01854 1.13121 D38 -3.11090 -0.00009 0.00000 -0.01993 -0.02022 -3.13113 D39 -0.98239 -0.00007 0.00000 -0.01928 -0.01957 -1.00196 D40 -3.09590 -0.00027 0.00000 -0.03294 -0.03113 -3.12703 D41 -1.07338 -0.00035 0.00000 -0.03462 -0.03281 -1.10618 D42 1.05514 -0.00032 0.00000 -0.03397 -0.03216 1.02298 D43 0.76745 -0.00109 0.00000 -0.17646 -0.17996 0.58748 D44 -1.27151 -0.00147 0.00000 -0.18832 -0.18939 -1.46090 D45 2.95087 -0.00213 0.00000 -0.18742 -0.18897 2.76190 D46 1.03353 -0.00009 0.00000 -0.01349 -0.01349 1.02004 D47 -3.11681 -0.00008 0.00000 -0.01327 -0.01327 -3.13008 D48 -0.98169 -0.00012 0.00000 -0.01442 -0.01442 -0.99611 D49 -1.10103 -0.00004 0.00000 -0.01468 -0.01468 -1.11571 D50 1.03182 -0.00003 0.00000 -0.01446 -0.01446 1.01737 D51 -3.11625 -0.00006 0.00000 -0.01561 -0.01561 -3.13186 D52 -3.11753 0.00001 0.00000 -0.01401 -0.01401 -3.13154 D53 -0.98468 0.00002 0.00000 -0.01379 -0.01379 -0.99847 D54 1.15043 -0.00002 0.00000 -0.01494 -0.01494 1.13550 D55 -1.02809 -0.00003 0.00000 -0.00925 -0.00925 -1.03734 D56 1.06141 -0.00005 0.00000 -0.00958 -0.00958 1.05183 D57 -3.12460 -0.00005 0.00000 -0.00970 -0.00970 -3.13430 D58 1.10164 -0.00003 0.00000 -0.00855 -0.00855 1.09309 D59 -3.09204 -0.00004 0.00000 -0.00889 -0.00889 -3.10093 D60 -0.99486 -0.00005 0.00000 -0.00901 -0.00901 -1.00387 D61 3.12255 0.00001 0.00000 -0.00785 -0.00785 3.11470 D62 -1.07113 -0.00000 0.00000 -0.00819 -0.00819 -1.07932 D63 1.02605 -0.00001 0.00000 -0.00830 -0.00830 1.01774 D64 -0.26001 0.00060 0.00000 0.16500 0.16790 -0.09212 D65 1.11085 0.00044 0.00000 0.00899 0.00899 1.11984 D66 -3.08665 -0.00019 0.00000 0.00293 0.00292 -3.08373 D67 -1.00249 -0.00018 0.00000 0.00097 0.00097 -1.00152 D68 3.09077 -0.00040 0.00000 -0.00543 -0.00544 3.08534 D69 -1.08951 -0.00008 0.00000 0.00107 0.00107 -1.08844 D70 0.97589 -0.00007 0.00000 0.00053 0.00052 0.97641 D71 1.00582 0.00001 0.00000 -0.00049 -0.00049 1.00533 D72 3.10872 0.00032 0.00000 0.00601 0.00601 3.11474 D73 -1.10906 0.00033 0.00000 0.00547 0.00546 -1.10360 D74 -1.04463 -0.00013 0.00000 -0.00092 -0.00092 -1.04554 D75 1.05828 0.00019 0.00000 0.00558 0.00559 1.06387 D76 3.12368 0.00020 0.00000 0.00504 0.00504 3.12871 D77 1.09079 -0.00023 0.00000 -0.02752 -0.02752 1.06327 D78 -3.08284 -0.00015 0.00000 -0.02617 -0.02617 -3.10901 D79 -0.97398 -0.00017 0.00000 -0.02538 -0.02539 -0.99936 D80 -3.08080 -0.00041 0.00000 -0.02978 -0.02978 -3.11058 D81 -0.97124 -0.00033 0.00000 -0.02843 -0.02843 -0.99967 D82 1.13762 -0.00035 0.00000 -0.02764 -0.02764 1.10997 D83 -1.03019 -0.00008 0.00000 -0.02571 -0.02571 -1.05590 D84 1.07937 -0.00001 0.00000 -0.02436 -0.02436 1.05501 D85 -3.09496 -0.00003 0.00000 -0.02357 -0.02357 -3.11853 D86 -1.01944 0.00033 0.00000 0.01923 0.01923 -1.00021 D87 1.05074 0.00031 0.00000 0.01873 0.01873 1.06948 D88 -3.12589 0.00031 0.00000 0.01954 0.01954 -3.10635 D89 3.12266 -0.00013 0.00000 0.01363 0.01363 3.13629 D90 -1.09035 -0.00014 0.00000 0.01314 0.01314 -1.07721 D91 1.01621 -0.00014 0.00000 0.01394 0.01394 1.03015 D92 1.06793 0.00017 0.00000 0.01591 0.01591 1.08384 D93 3.13811 0.00016 0.00000 0.01541 0.01541 -3.12966 D94 -1.03852 0.00015 0.00000 0.01622 0.01622 -1.02230 Item Value Threshold Converged? Maximum Force 0.002645 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.428154 0.001800 NO RMS Displacement 0.110085 0.001200 NO Predicted change in Energy=-1.001658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054179 -0.342851 0.226809 2 6 0 0.171575 -0.101202 1.713744 3 6 0 1.487384 0.146754 2.246227 4 1 0 1.512920 0.316237 3.326198 5 1 0 2.236185 -0.597495 1.951882 6 1 0 -0.615185 0.534579 2.116888 7 6 0 -1.360576 -0.523415 -0.335748 8 1 0 -2.012332 0.262510 0.074393 9 6 0 -1.409369 -0.474972 -1.867901 10 1 0 -0.981625 0.475952 -2.219195 11 1 0 -0.766096 -1.267700 -2.279064 12 6 0 -2.826020 -0.632256 -2.435239 13 1 0 -3.466600 0.165615 -2.032852 14 6 0 -2.872461 -0.599898 -3.966379 15 1 0 -2.473818 0.345855 -4.354389 16 1 0 -2.274113 -1.412198 -4.397672 17 1 0 -3.897951 -0.707196 -4.339005 18 1 0 -3.256181 -1.577905 -2.075530 19 1 0 -1.772229 -1.475863 0.020054 20 1 0 0.517604 0.553763 -0.217983 21 1 0 0.694999 -1.188334 -0.055574 22 1 0 1.859624 1.209613 1.660359 23 8 0 2.353866 2.259972 0.835715 24 6 0 2.137786 3.529687 1.350070 25 6 0 2.913173 3.735700 2.678982 26 1 0 2.809216 4.751952 3.085726 27 1 0 2.556241 3.029881 3.439724 28 1 0 3.980677 3.538616 2.517068 29 6 0 2.645450 4.569666 0.320145 30 1 0 2.089486 4.465703 -0.620511 31 1 0 2.538565 5.606606 0.670051 32 1 0 3.705363 4.387712 0.102173 33 6 0 0.630264 3.795566 1.608754 34 1 0 0.065539 3.659800 0.677574 35 1 0 0.237340 3.083221 2.345083 36 1 0 0.432371 4.810101 1.983895 37 35 0 -0.778643 -2.016845 2.693346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511010 0.000000 3 C 2.524251 1.440963 0.000000 4 H 3.488343 2.138567 1.093487 0.000000 5 H 2.793183 2.136733 1.096015 1.801878 0.000000 6 H 2.188683 1.088915 2.141947 2.457425 3.072317 7 C 1.533168 2.593486 3.902128 4.729889 4.263265 8 H 2.158740 2.754851 4.120470 4.796303 4.723819 9 C 2.558757 3.932845 5.069889 6.012026 5.281649 10 H 2.779616 4.138960 5.113157 6.082734 5.376288 11 H 2.794207 4.264089 5.249487 6.254737 5.231039 12 C 3.932658 5.146033 6.413146 7.274627 6.698803 13 H 4.214320 5.229196 6.546208 7.316948 6.998729 14 C 5.119972 6.463640 7.626416 8.558770 7.818189 15 H 5.277543 6.634772 7.700578 8.653692 7.927364 16 H 5.286801 6.711892 7.792341 8.774239 7.830923 17 H 6.049688 7.318746 8.549640 9.438235 8.787202 18 H 4.217179 5.318718 6.644806 7.450555 6.880940 19 H 2.159220 2.921755 4.267764 4.993437 4.535512 20 H 1.102959 2.068885 2.679266 3.688943 2.997871 21 H 1.097830 2.141568 2.776441 3.790662 2.598889 22 H 2.779360 2.137894 1.269438 1.921808 1.868803 23 O 3.526190 3.332937 2.684404 3.269220 3.069983 24 C 4.538688 4.145069 3.559544 3.823846 4.171989 25 C 5.551718 4.813507 3.885959 3.751309 4.445623 26 H 6.459153 5.691448 4.864138 4.627502 5.498231 27 H 5.287577 4.297595 3.298380 2.909514 3.933697 28 H 5.977329 5.329433 4.218363 4.138628 4.524390 29 C 5.554838 5.466186 4.961155 5.330163 5.434117 30 H 5.289860 5.475741 5.218623 5.755606 5.681083 31 H 6.462560 6.266658 5.779212 6.007917 6.342349 32 H 5.977031 5.935921 5.244246 5.637203 5.516539 33 C 4.400926 3.925075 3.801954 3.979249 4.689958 34 H 4.027969 3.902566 4.101684 4.504391 4.945718 35 H 4.032196 3.247069 3.192995 3.200920 4.206858 36 H 5.457408 4.925636 4.788389 4.812917 5.700602 37 Br 3.095102 2.352068 3.164800 3.330921 3.413724 6 7 8 9 10 6 H 0.000000 7 C 2.773154 0.000000 8 H 2.489543 1.100308 0.000000 9 C 4.186701 1.533695 2.163319 0.000000 10 H 4.351935 2.165574 2.523581 1.100286 0.000000 11 H 4.753459 2.164218 3.071384 1.100578 1.757942 12 C 5.193376 2.562661 2.785848 1.534115 2.162543 13 H 5.048470 2.791104 2.562181 2.160963 2.511202 14 C 6.586993 3.933589 4.220356 2.561221 2.790227 15 H 6.735545 4.259626 4.453541 2.826559 2.608183 16 H 6.998677 4.257195 4.782524 2.833004 3.159335 17 H 7.348273 4.743217 4.896322 3.514729 3.794521 18 H 5.386448 2.780667 3.091352 2.161084 3.067991 19 H 3.126874 1.096910 1.755717 2.167447 3.073902 20 H 2.595227 2.168350 2.563374 2.737471 2.501717 21 H 3.066693 2.178533 3.074326 2.867364 3.203463 22 H 2.605527 4.166235 4.290027 5.096348 4.864349 23 O 3.665194 4.787134 4.861394 5.380650 4.862171 24 C 4.139750 5.613213 5.433717 6.242992 5.638766 25 C 4.797127 6.744893 6.565632 7.555678 7.056029 26 H 5.518279 7.544743 7.243655 8.345994 7.797233 27 H 4.246690 6.497812 6.313134 7.495395 7.145798 28 H 5.505118 7.291614 7.253667 8.024303 7.512426 29 C 5.490169 6.512904 6.348774 6.832092 6.030126 30 H 5.501121 6.072505 5.913936 6.181281 5.282578 31 H 6.145318 7.334309 7.044490 7.681990 6.860254 32 H 6.129669 7.069277 7.050539 7.327166 6.531345 33 C 3.527517 5.137911 4.671195 5.872370 5.317069 34 H 3.507423 4.534304 4.027773 5.074558 4.429978 35 H 2.697118 4.769488 4.263035 5.755139 5.395958 36 H 4.403992 6.086197 5.504848 6.794140 6.200822 37 Br 2.620837 3.427009 3.684611 4.855941 5.512559 11 12 13 14 15 11 H 0.000000 12 C 2.161357 0.000000 13 H 3.067203 1.099480 0.000000 14 C 2.780245 1.532186 2.162762 0.000000 15 H 3.134780 2.182632 2.531331 1.097232 0.000000 16 H 2.604514 2.182671 3.082838 1.097208 1.769889 17 H 3.790255 2.186087 2.503239 1.096354 1.771245 18 H 2.517573 1.099400 1.756690 2.163110 3.083203 19 H 2.518249 2.801895 3.127262 4.227230 4.790265 20 H 3.035402 4.183620 4.395258 5.184008 5.108981 21 H 2.661767 4.285977 4.802262 5.326108 5.556523 22 H 5.343270 6.490120 6.564937 7.571468 7.463377 23 O 5.646280 6.774610 6.818566 7.652023 7.342177 24 C 6.679676 7.502646 7.360047 8.391703 7.996533 25 C 7.946901 8.841528 8.697609 9.819969 9.485728 26 H 8.820432 9.551263 9.306997 10.519312 10.133087 27 H 7.887437 8.768989 8.627151 9.874030 9.656796 28 H 8.284649 9.394287 9.356327 10.301839 9.953449 29 C 7.243575 8.036736 7.892365 8.691722 8.117805 30 H 6.616423 7.310583 7.166280 7.840667 7.192965 31 H 8.177661 8.794600 8.542370 9.449676 8.834279 32 H 7.592622 8.619599 8.591943 9.203104 8.624374 33 C 6.534647 6.921372 6.574355 7.916521 7.556118 34 H 5.806339 6.039243 5.659659 6.952925 6.538441 35 H 6.428073 6.785309 6.434121 7.941711 7.728291 36 H 7.519894 7.730789 7.273753 8.694583 8.279449 37 Br 5.028542 5.693086 5.858771 7.123465 7.624077 16 17 18 19 20 16 H 0.000000 17 H 1.771248 0.000000 18 H 2.526709 2.508649 0.000000 19 H 4.446599 4.910289 2.569825 0.000000 20 H 5.397080 6.170086 4.715499 3.069100 0.000000 21 H 5.264936 6.298767 4.454639 2.485077 1.758621 22 H 7.788543 8.533240 6.920880 4.805490 2.399860 23 O 7.892487 8.641008 7.394408 5.625516 2.719060 24 C 8.770611 9.313800 8.180288 6.489429 3.733619 25 C 10.172896 10.741642 9.428717 7.495550 4.925026 26 H 10.947064 11.398027 10.173234 8.317070 5.812983 27 H 10.221994 10.776408 9.243050 7.122607 4.864774 28 H 10.556826 11.274104 9.982127 8.029695 5.327545 29 C 9.068770 9.610882 8.852183 7.493622 4.576548 30 H 8.237576 8.742739 8.198684 7.115151 4.235105 31 H 9.904912 10.314237 9.629875 8.316658 5.513992 32 H 9.467929 10.173127 9.423060 8.024479 4.996346 33 C 8.463650 8.726708 7.586343 6.006988 3.722761 34 H 7.547003 7.742478 6.785790 5.494065 3.264024 35 H 8.484157 8.726106 7.312496 5.498124 3.611927 36 H 9.314851 9.443057 8.419677 6.944802 4.792906 37 Br 7.272177 7.803796 5.391943 2.902820 4.094401 21 22 23 24 25 21 H 0.000000 22 H 3.170320 0.000000 23 O 3.929001 1.423927 0.000000 24 C 5.130029 2.357201 1.386878 0.000000 25 C 6.053445 2.920389 2.426568 1.552312 0.000000 26 H 7.044478 3.934661 3.388194 2.226488 1.099553 27 H 5.785730 2.639089 2.722973 2.188964 1.097410 28 H 6.305412 3.264517 2.666157 2.181332 1.097553 29 C 6.090976 3.701845 2.384433 1.549202 2.516206 30 H 5.850801 3.982125 2.656264 2.182120 3.478221 31 H 7.077886 4.557984 3.355818 2.221855 2.770637 32 H 6.338727 3.991868 2.625244 2.179622 2.773560 33 C 5.254849 2.863763 2.434429 1.552492 2.522032 34 H 4.943494 3.191868 2.687186 2.182519 3.481439 35 H 4.921259 2.571197 2.726832 2.191136 2.774400 36 H 6.341107 3.886546 3.393173 2.224777 2.791391 37 Br 3.227168 4.293896 5.617345 6.408898 6.835311 26 27 28 29 30 26 H 0.000000 27 H 1.776186 0.000000 28 H 1.779853 1.771757 0.000000 29 C 2.776416 3.480039 2.769903 0.000000 30 H 3.786310 4.331853 3.778954 1.097605 0.000000 31 H 2.576659 3.782977 3.125338 1.099592 1.780135 32 H 3.136454 3.781988 2.574584 1.097284 1.771838 33 C 2.800705 2.765522 3.480851 2.514105 2.747369 34 H 3.810480 3.772251 4.327439 2.758905 2.535916 35 H 3.154007 2.564837 3.774855 3.479783 3.759847 36 H 2.620459 3.130407 3.806760 2.779136 3.106055 37 Br 7.670939 6.094914 7.317469 7.793499 7.825039 31 32 33 34 35 31 H 0.000000 32 H 1.780338 0.000000 33 C 2.793321 3.475149 0.000000 34 H 3.147375 3.756230 1.097472 0.000000 35 H 3.803793 4.331227 1.097272 1.772723 0.000000 36 H 2.607041 3.798917 1.099624 1.778830 1.774996 37 Br 8.556553 8.236433 6.078279 6.082785 5.211926 36 37 36 H 0.000000 37 Br 6.969725 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.755878 0.132184 -0.636849 2 6 0 -0.013564 -1.039154 -0.036774 3 6 0 1.149927 -1.519952 -0.737842 4 1 0 1.648082 -2.367059 -0.258296 5 1 0 0.979365 -1.720907 -1.801691 6 1 0 0.092557 -0.981567 1.045426 7 6 0 -1.942030 0.683424 0.163017 8 1 0 -1.643338 0.794764 1.216138 9 6 0 -2.449995 2.030519 -0.365685 10 1 0 -1.625151 2.758705 -0.368495 11 1 0 -2.759100 1.917612 -1.415912 12 6 0 -3.622270 2.597678 0.445247 13 1 0 -3.310771 2.720394 1.492513 14 6 0 -4.139949 3.935628 -0.092797 15 1 0 -3.348958 4.696050 -0.089563 16 1 0 -4.497369 3.835281 -1.125292 17 1 0 -4.971119 4.316722 0.512113 18 1 0 -4.442012 1.865153 0.455780 19 1 0 -2.756571 -0.051189 0.154246 20 1 0 0.020778 0.909746 -0.730239 21 1 0 -1.061111 -0.117471 -1.661416 22 1 0 1.942205 -0.528114 -0.732762 23 8 0 2.720587 0.649250 -0.921181 24 6 0 3.667510 0.863491 0.069207 25 6 0 4.735587 -0.262931 0.076784 26 1 0 5.534201 -0.094890 0.813665 27 1 0 4.266416 -1.228992 0.302421 28 1 0 5.196157 -0.340663 -0.916421 29 6 0 4.378035 2.210717 -0.213924 30 1 0 3.647558 3.029687 -0.193180 31 1 0 5.170620 2.438265 0.513490 32 1 0 4.825999 2.189572 -1.215380 33 6 0 3.018252 0.941243 1.477273 34 1 0 2.262833 1.737197 1.492904 35 1 0 2.514143 -0.003071 1.718416 36 1 0 3.747374 1.146057 2.274522 37 35 0 -1.638607 -2.730068 0.142872 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4145049 0.2550558 0.1670346 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.4022656612 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999972 -0.002002 -0.002340 -0.006890 Ang= -0.86 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21563283. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1643 1398. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2672 2537. Error on total polarization charges = 0.01082 SCF Done: E(RB3LYP) = -3080.64467341 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0068 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 -0.000100069 -0.000834768 -0.000432306 2 6 -0.000505410 -0.000240320 0.000260949 3 6 0.000024599 0.000269887 -0.000167057 4 1 0.000012371 -0.000048718 0.000042841 5 1 0.000001200 0.000031183 -0.000059284 6 1 -0.000124403 -0.000048834 0.000018674 7 6 0.000199561 -0.000096786 0.000999555 8 1 -0.000004070 0.000469486 -0.000508946 9 6 0.000176367 -0.000148960 0.000064022 10 1 -0.000083142 0.000009530 -0.000045940 11 1 0.000092002 0.000043950 0.000042823 12 6 -0.000016536 -0.000083953 -0.000031981 13 1 0.000019674 -0.000015580 0.000021195 14 6 0.000015096 0.000014106 -0.000019988 15 1 -0.000012981 0.000003391 -0.000006518 16 1 0.000020006 0.000016029 -0.000006954 17 1 0.000010906 -0.000018186 -0.000005825 18 1 -0.000008175 -0.000007365 -0.000031180 19 1 0.000213289 0.000451655 0.000119603 20 1 0.000082183 0.000216111 0.000316498 21 1 -0.000043540 0.000064567 -0.000610732 22 1 -0.000074539 0.000029337 0.000076849 23 8 -0.000148648 0.000056918 -0.000132257 24 6 -0.000125536 0.000016545 -0.000041382 25 6 0.000262491 -0.000319111 -0.000013540 26 1 -0.000008126 0.000011303 -0.000003275 27 1 0.000021277 -0.000022752 0.000003631 28 1 -0.000005957 0.000103687 -0.000071999 29 6 -0.000009975 0.000087377 0.000034670 30 1 0.000121625 -0.000101907 -0.000031032 31 1 -0.000156706 0.000024082 -0.000065632 32 1 0.000022845 0.000054218 0.000099680 33 6 -0.000017961 0.000019759 0.000158093 34 1 0.000013501 -0.000111850 0.000060954 35 1 -0.000000858 0.000051244 0.000054600 36 1 -0.000022845 0.000008378 -0.000035800 37 35 0.000160484 0.000046347 -0.000053011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999555 RMS 0.000195406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000822977 RMS 0.000170537 Search for a saddle point. Step number 55 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 16 22 23 33 34 37 45 46 49 50 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03870 0.00108 0.00188 0.00227 0.00250 Eigenvalues --- 0.00315 0.00408 0.00453 0.00589 0.00673 Eigenvalues --- 0.00763 0.01259 0.01425 0.01747 0.02518 Eigenvalues --- 0.02923 0.03380 0.03458 0.03766 0.03992 Eigenvalues --- 0.04190 0.04253 0.04344 0.04365 0.04424 Eigenvalues --- 0.04494 0.04557 0.04573 0.04690 0.04710 Eigenvalues --- 0.04750 0.04788 0.04899 0.04906 0.04939 Eigenvalues --- 0.05359 0.05667 0.05864 0.06183 0.06793 Eigenvalues --- 0.06810 0.07103 0.07258 0.07709 0.08184 Eigenvalues --- 0.08613 0.09722 0.09893 0.10386 0.10996 Eigenvalues --- 0.11563 0.11638 0.11955 0.11960 0.12176 Eigenvalues --- 0.12423 0.12975 0.13264 0.13375 0.13803 Eigenvalues --- 0.13946 0.14351 0.14407 0.14860 0.15156 Eigenvalues --- 0.17044 0.17614 0.18013 0.19267 0.20139 Eigenvalues --- 0.22411 0.24232 0.24446 0.24982 0.25937 Eigenvalues --- 0.27408 0.31697 0.32444 0.32746 0.32834 Eigenvalues --- 0.33015 0.33040 0.33104 0.33252 0.33325 Eigenvalues --- 0.33411 0.33750 0.33934 0.34012 0.34036 Eigenvalues --- 0.34182 0.34224 0.34250 0.34356 0.34681 Eigenvalues --- 0.34804 0.34816 0.35194 0.35238 0.35417 Eigenvalues --- 0.35497 0.36409 0.39020 0.39528 0.40628 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71269 -0.45242 -0.39563 -0.11881 0.11657 A70 D22 D26 A44 A18 1 -0.08693 0.08237 -0.07882 0.07793 0.07512 RFO step: Lambda0=1.283279009D-06 Lambda=-6.51935178D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15953273 RMS(Int)= 0.00731054 Iteration 2 RMS(Cart)= 0.01357267 RMS(Int)= 0.00064423 Iteration 3 RMS(Cart)= 0.00008914 RMS(Int)= 0.00064334 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00064334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85540 0.00005 0.00000 0.00244 0.00263 2.85803 R2 2.89727 -0.00081 0.00000 -0.00556 -0.00624 2.89103 R3 2.08429 0.00008 0.00000 -0.00057 -0.00057 2.08372 R4 2.07460 0.00008 0.00000 0.00011 0.00011 2.07470 R5 2.72303 -0.00006 0.00000 -0.00115 -0.00115 2.72188 R6 2.05775 0.00008 0.00000 0.00002 0.00002 2.05777 R7 4.44476 -0.00018 0.00000 -0.00081 -0.00063 4.44414 R8 2.06639 0.00004 0.00000 0.00016 0.00016 2.06655 R9 2.07117 -0.00001 0.00000 0.00012 0.00012 2.07129 R10 2.39889 -0.00012 0.00000 0.01406 0.01406 2.41295 R11 2.07928 0.00015 0.00000 0.00056 0.00056 2.07984 R12 2.89826 0.00000 0.00000 0.00121 0.00121 2.89948 R13 2.07286 -0.00037 0.00000 -0.00186 -0.00208 2.07078 R14 2.07924 -0.00001 0.00000 0.00011 0.00011 2.07935 R15 2.07979 0.00001 0.00000 -0.00000 -0.00000 2.07979 R16 2.89906 0.00001 0.00000 0.00019 0.00019 2.89925 R17 2.07772 -0.00001 0.00000 0.00003 0.00003 2.07774 R18 2.89541 0.00004 0.00000 0.00019 0.00019 2.89561 R19 2.07757 -0.00000 0.00000 -0.00002 -0.00002 2.07754 R20 2.07347 -0.00000 0.00000 0.00002 0.00002 2.07349 R21 2.07342 0.00001 0.00000 0.00001 0.00001 2.07343 R22 2.07181 -0.00001 0.00000 0.00002 0.00002 2.07183 R23 5.48553 -0.00000 0.00000 -0.03916 -0.03896 5.44658 R24 2.69083 -0.00007 0.00000 -0.02473 -0.02473 2.66610 R25 2.62082 -0.00017 0.00000 0.00134 0.00134 2.62216 R26 2.93344 0.00003 0.00000 -0.00121 -0.00121 2.93224 R27 2.92757 0.00002 0.00000 -0.00008 -0.00008 2.92749 R28 2.93378 0.00004 0.00000 -0.00064 -0.00064 2.93314 R29 2.07785 0.00001 0.00000 0.00028 0.00028 2.07813 R30 2.07380 0.00001 0.00000 0.00022 0.00022 2.07402 R31 2.07407 -0.00001 0.00000 -0.00051 -0.00051 2.07356 R32 2.07417 -0.00002 0.00000 -0.00000 -0.00000 2.07417 R33 2.07793 0.00001 0.00000 -0.00011 -0.00011 2.07781 R34 2.07357 0.00001 0.00000 0.00027 0.00027 2.07383 R35 2.07392 -0.00004 0.00000 -0.00004 -0.00004 2.07388 R36 2.07354 -0.00001 0.00000 -0.00035 -0.00035 2.07319 R37 2.07799 -0.00000 0.00000 -0.00051 -0.00051 2.07748 A1 2.03936 -0.00021 0.00000 -0.00600 -0.00858 2.03078 A2 1.80719 -0.00008 0.00000 -0.00622 -0.00607 1.80112 A3 1.90809 0.00035 0.00000 0.00983 0.01132 1.91941 A4 1.91291 0.00009 0.00000 0.00057 0.00213 1.91504 A5 1.93216 -0.00009 0.00000 -0.00068 -0.00080 1.93136 A6 1.85154 -0.00005 0.00000 0.00294 0.00261 1.85415 A7 2.05117 -0.00063 0.00000 -0.00400 -0.00398 2.04719 A8 1.98402 0.00021 0.00000 0.00047 0.00039 1.98441 A9 1.82163 0.00020 0.00000 0.00058 0.00007 1.82170 A10 2.00698 0.00025 0.00000 -0.00009 -0.00003 2.00695 A11 1.93387 0.00024 0.00000 0.00602 0.00723 1.94110 A12 1.60025 -0.00011 0.00000 -0.00137 -0.00222 1.59802 A13 1.99650 0.00035 0.00000 0.00284 0.00298 1.99947 A14 1.99081 -0.00012 0.00000 0.00129 0.00117 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1.92371 0.00004 0.00000 -0.00201 -0.00201 1.92170 A53 1.91315 -0.00008 0.00000 -0.00044 -0.00044 1.91271 A54 1.88311 0.00001 0.00000 0.00090 0.00091 1.88401 A55 1.88861 0.00000 0.00000 0.00032 0.00032 1.88893 A56 1.87876 0.00005 0.00000 -0.00087 -0.00087 1.87789 A57 1.91790 0.00000 0.00000 -0.00245 -0.00245 1.91545 A58 1.97104 0.00004 0.00000 0.00011 0.00011 1.97115 A59 1.91482 -0.00005 0.00000 0.00177 0.00177 1.91659 A60 1.88893 -0.00001 0.00000 0.00096 0.00096 1.88989 A61 1.87898 -0.00001 0.00000 -0.00074 -0.00074 1.87823 A62 1.88965 0.00002 0.00000 0.00034 0.00034 1.88999 A63 1.91463 -0.00003 0.00000 0.00101 0.00101 1.91564 A64 1.92661 0.00002 0.00000 0.00292 0.00292 1.92953 A65 1.97100 0.00002 0.00000 -0.00316 -0.00316 1.96784 A66 1.88053 -0.00001 0.00000 0.00012 0.00012 1.88064 A67 1.88703 0.00002 0.00000 -0.00001 -0.00001 1.88702 A68 1.88135 -0.00002 0.00000 -0.00083 -0.00083 1.88052 A69 1.16249 -0.00028 0.00000 -0.02016 -0.02256 1.13992 A70 3.08219 -0.00082 0.00000 -0.03280 -0.03279 3.04940 A71 3.30272 -0.00025 0.00000 0.00129 0.00135 3.30406 D1 -3.08095 0.00022 0.00000 0.05906 0.05808 -3.02287 D2 -0.66410 0.00012 0.00000 0.05451 0.05357 -0.61053 D3 1.05275 0.00016 0.00000 0.05338 0.05121 1.10396 D4 -0.97648 0.00016 0.00000 0.05176 0.05150 -0.92498 D5 1.44036 0.00005 0.00000 0.04721 0.04699 1.48736 D6 -3.12597 0.00009 0.00000 0.04608 0.04463 -3.08134 D7 0.99115 0.00020 0.00000 0.05612 0.05613 1.04728 D8 -2.87519 0.00010 0.00000 0.05157 0.05163 -2.82357 D9 -1.15834 0.00013 0.00000 0.05044 0.04926 -1.10908 D10 0.80923 0.00019 0.00000 0.11902 0.11828 0.92752 D11 2.93558 0.00009 0.00000 0.11227 0.11191 3.04749 D12 -1.20667 -0.00002 0.00000 0.10604 0.10569 -1.10097 D13 -1.23831 0.00037 0.00000 0.13067 0.13019 -1.10812 D14 0.88804 0.00026 0.00000 0.12392 0.12382 1.01186 D15 3.02898 0.00016 0.00000 0.11769 0.11760 -3.13661 D16 3.00840 0.00043 0.00000 0.12713 0.12620 3.13460 D17 -1.14843 0.00033 0.00000 0.12039 0.11982 -1.02861 D18 0.99251 0.00022 0.00000 0.11416 0.11360 1.10611 D19 3.14008 -0.00002 0.00000 -0.00390 -0.00399 3.13608 D20 -0.89227 0.00007 0.00000 0.00186 0.00175 -0.89052 D21 1.07558 -0.00007 0.00000 -0.01130 -0.01143 1.06415 D22 0.73251 0.00011 0.00000 0.00051 0.00043 0.73294 D23 2.98335 0.00019 0.00000 0.00627 0.00617 2.98952 D24 -1.33199 0.00005 0.00000 -0.00688 -0.00701 -1.33899 D25 -1.05175 -0.00001 0.00000 -0.00115 -0.00092 -1.05267 D26 1.19910 0.00008 0.00000 0.00461 0.00482 1.20392 D27 -3.11624 -0.00006 0.00000 -0.00855 -0.00836 -3.12460 D28 -0.43973 -0.00007 0.00000 -0.07044 -0.07035 -0.51008 D29 -2.66363 0.00042 0.00000 -0.06958 -0.06993 -2.73356 D30 1.56701 0.00014 0.00000 -0.07026 -0.07059 1.49642 D31 1.61769 0.00040 0.00000 0.07217 0.07192 1.68961 D32 -0.55243 0.00036 0.00000 0.07347 0.07365 -0.47877 D33 -2.60689 0.00010 0.00000 0.06274 0.06281 -2.54408 D34 -0.99200 -0.00013 0.00000 -0.02268 -0.02361 -1.01562 D35 1.02885 -0.00018 0.00000 -0.02378 -0.02470 1.00414 D36 -3.12518 -0.00018 0.00000 -0.02306 -0.02398 3.13403 D37 1.13121 -0.00007 0.00000 -0.02458 -0.02476 1.10645 D38 -3.13113 -0.00012 0.00000 -0.02567 -0.02585 3.12621 D39 -1.00196 -0.00013 0.00000 -0.02495 -0.02513 -1.02709 D40 -3.12703 0.00007 0.00000 -0.01546 -0.01434 -3.14138 D41 -1.10618 0.00002 0.00000 -0.01655 -0.01544 -1.12162 D42 1.02298 0.00002 0.00000 -0.01583 -0.01472 1.00826 D43 0.58748 0.00014 0.00000 -0.13378 -0.13561 0.45187 D44 -1.46090 -0.00022 0.00000 -0.14259 -0.14337 -1.60427 D45 2.76190 -0.00033 0.00000 -0.14222 -0.14315 2.61875 D46 1.02004 0.00004 0.00000 -0.01369 -0.01370 1.00634 D47 -3.13008 0.00005 0.00000 -0.01384 -0.01384 3.13927 D48 -0.99611 0.00002 0.00000 -0.01424 -0.01424 -1.01036 D49 -1.11571 -0.00004 0.00000 -0.01481 -0.01481 -1.13052 D50 1.01737 -0.00003 0.00000 -0.01495 -0.01495 1.00241 D51 -3.13186 -0.00006 0.00000 -0.01536 -0.01536 3.13597 D52 -3.13154 0.00000 0.00000 -0.01378 -0.01378 3.13786 D53 -0.99847 0.00001 0.00000 -0.01392 -0.01392 -1.01239 D54 1.13550 -0.00002 0.00000 -0.01433 -0.01433 1.12117 D55 -1.03734 -0.00001 0.00000 0.00515 0.00515 -1.03218 D56 1.05183 -0.00001 0.00000 0.00484 0.00484 1.05667 D57 -3.13430 -0.00002 0.00000 0.00511 0.00511 -3.12919 D58 1.09309 -0.00001 0.00000 0.00535 0.00535 1.09844 D59 -3.10093 -0.00002 0.00000 0.00503 0.00503 -3.09589 D60 -1.00387 -0.00002 0.00000 0.00530 0.00530 -0.99857 D61 3.11470 0.00001 0.00000 0.00568 0.00568 3.12038 D62 -1.07932 -0.00000 0.00000 0.00537 0.00537 -1.07395 D63 1.01774 -0.00001 0.00000 0.00563 0.00563 1.02338 D64 -0.09212 0.00005 0.00000 0.13223 0.13470 0.04258 D65 1.11984 0.00040 0.00000 0.10082 0.10081 1.22064 D66 -3.08373 0.00030 0.00000 0.09910 0.09911 -2.98462 D67 -1.00152 0.00036 0.00000 0.10174 0.10174 -0.89978 D68 3.08534 -0.00001 0.00000 0.01559 0.01559 3.10093 D69 -1.08844 0.00002 0.00000 0.01669 0.01668 -1.07176 D70 0.97641 0.00005 0.00000 0.01414 0.01414 0.99055 D71 1.00533 0.00004 0.00000 0.01995 0.01995 1.02528 D72 3.11474 0.00006 0.00000 0.02104 0.02104 3.13578 D73 -1.10360 0.00010 0.00000 0.01850 0.01850 -1.08510 D74 -1.04554 -0.00003 0.00000 0.01655 0.01655 -1.02899 D75 1.06387 -0.00000 0.00000 0.01765 0.01764 1.08151 D76 3.12871 0.00003 0.00000 0.01510 0.01510 -3.13937 D77 1.06327 -0.00005 0.00000 -0.02575 -0.02575 1.03751 D78 -3.10901 -0.00004 0.00000 -0.02620 -0.02620 -3.13521 D79 -0.99936 -0.00002 0.00000 -0.02444 -0.02444 -1.02380 D80 -3.11058 -0.00020 0.00000 -0.03417 -0.03418 3.13843 D81 -0.99967 -0.00018 0.00000 -0.03462 -0.03462 -1.03429 D82 1.10997 -0.00016 0.00000 -0.03286 -0.03286 1.07711 D83 -1.05590 -0.00009 0.00000 -0.03044 -0.03044 -1.08634 D84 1.05501 -0.00007 0.00000 -0.03089 -0.03089 1.02412 D85 -3.11853 -0.00005 0.00000 -0.02913 -0.02913 3.13552 D86 -1.00021 0.00001 0.00000 0.01994 0.01994 -0.98027 D87 1.06948 -0.00001 0.00000 0.02250 0.02250 1.09197 D88 -3.10635 -0.00001 0.00000 0.02135 0.02135 -3.08500 D89 3.13629 0.00009 0.00000 0.02618 0.02618 -3.12071 D90 -1.07721 0.00007 0.00000 0.02874 0.02874 -1.04847 D91 1.03015 0.00007 0.00000 0.02759 0.02759 1.05774 D92 1.08384 0.00009 0.00000 0.02132 0.02132 1.10517 D93 -3.12966 0.00007 0.00000 0.02388 0.02388 -3.10577 D94 -1.02230 0.00007 0.00000 0.02273 0.02273 -0.99956 Item Value Threshold Converged? Maximum Force 0.000823 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.710050 0.001800 NO RMS Displacement 0.161572 0.001200 NO Predicted change in Energy=-4.302371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030771 -0.314234 0.229823 2 6 0 0.118965 -0.097503 1.724016 3 6 0 1.425691 0.141441 2.280787 4 1 0 1.437050 0.297482 3.363110 5 1 0 2.180454 -0.596406 1.985314 6 1 0 -0.673307 0.534642 2.122083 7 6 0 -1.377342 -0.405360 -0.361287 8 1 0 -1.957776 0.477295 -0.052500 9 6 0 -1.377873 -0.493029 -1.893117 10 1 0 -0.867537 0.387358 -2.311732 11 1 0 -0.785258 -1.365474 -2.207628 12 6 0 -2.783757 -0.595570 -2.498760 13 1 0 -3.378088 0.273581 -2.182162 14 6 0 -2.778415 -0.679574 -4.028734 15 1 0 -2.295775 0.200814 -4.471355 16 1 0 -2.230648 -1.565156 -4.374529 17 1 0 -3.796514 -0.739152 -4.431152 18 1 0 -3.291675 -1.478429 -2.084955 19 1 0 -1.884333 -1.280037 0.061438 20 1 0 0.551581 0.565497 -0.183320 21 1 0 0.629121 -1.188492 -0.058283 22 1 0 1.801328 1.212897 1.696585 23 8 0 2.261493 2.244698 0.851538 24 6 0 2.111654 3.518609 1.380778 25 6 0 3.087951 3.738886 2.566534 26 1 0 3.031981 4.751647 2.991417 27 1 0 2.873264 3.022734 3.370024 28 1 0 4.118242 3.563357 2.232291 29 6 0 2.438871 4.550305 0.272431 30 1 0 1.759901 4.408615 -0.578250 31 1 0 2.349191 5.591016 0.615721 32 1 0 3.462794 4.394365 -0.090343 33 6 0 0.662581 3.774924 1.874404 34 1 0 -0.044946 3.602827 1.053316 35 1 0 0.405141 3.085309 2.687888 36 1 0 0.514453 4.799553 2.244239 37 35 0 -0.862631 -2.022505 2.652185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512404 0.000000 3 C 2.521884 1.440355 0.000000 4 H 3.488453 2.140091 1.093572 0.000000 5 H 2.789715 2.137035 1.096079 1.802777 0.000000 6 H 2.190198 1.088926 2.141398 2.459674 3.072772 7 C 1.529868 2.584995 3.890571 4.720796 4.266257 8 H 2.158830 2.792715 4.123698 4.819084 4.736082 9 C 2.554039 3.934541 5.067938 6.014700 5.264466 10 H 2.785442 4.182767 5.139125 6.125604 5.359352 11 H 2.777080 4.228852 5.225415 6.223921 5.193041 12 C 3.930124 5.148368 6.411451 7.278342 6.689567 13 H 4.217051 5.255979 6.558329 7.344125 7.001581 14 C 5.114714 6.467438 7.626181 8.565287 7.795260 15 H 5.270594 6.656019 7.710010 8.678834 7.896883 16 H 5.280045 6.698279 7.782964 8.763132 7.800251 17 H 6.045936 7.323167 8.549678 9.445386 8.770152 18 H 4.213335 5.296006 6.628516 7.429408 6.876718 19 H 2.151453 2.859327 4.231119 4.941779 4.548752 20 H 1.102659 2.065104 2.648720 3.665112 2.950631 21 H 1.097886 2.151071 2.806153 3.816647 2.633152 22 H 2.760144 2.132662 1.276877 1.935972 1.871010 23 O 3.451201 3.292044 2.676753 3.283192 3.060047 24 C 4.510595 4.143053 3.561717 3.841925 4.159753 25 C 5.588770 4.923677 3.973206 3.899136 4.467227 26 H 6.503601 5.797088 4.933474 4.745687 5.508086 27 H 5.392216 4.475643 3.403491 3.080545 3.936442 28 H 5.979382 5.445590 4.354502 4.374183 4.595612 29 C 5.428121 5.393624 4.949556 5.351863 5.430412 30 H 5.093935 5.319606 5.147287 5.704381 5.639057 31 H 6.355782 6.209789 5.772622 6.033378 6.339435 32 H 5.835426 5.886422 5.278201 5.728387 5.555226 33 C 4.452533 3.913288 3.734927 3.861172 4.628689 34 H 4.003404 3.764193 3.956091 4.296134 4.842994 35 H 4.211785 3.337850 3.142231 3.048400 4.147333 36 H 5.517485 4.940466 4.746546 4.729873 5.653227 37 Br 3.095835 2.351736 3.171280 3.343095 3.426200 6 7 8 9 10 6 H 0.000000 7 C 2.747071 0.000000 8 H 2.526255 1.100606 0.000000 9 C 4.204088 1.534337 2.160020 0.000000 10 H 4.440511 2.166227 2.510147 1.100347 0.000000 11 H 4.729627 2.163644 3.068415 1.100577 1.757847 12 C 5.204187 2.565730 2.795974 1.534218 2.161717 13 H 5.090238 2.789182 2.567926 2.161504 2.516466 14 C 6.613498 3.935526 4.221638 2.560699 2.781707 15 H 6.798329 4.254836 4.440379 2.823345 2.595887 16 H 7.002888 4.263728 4.788110 2.834447 3.150478 17 H 7.370337 4.746326 4.902376 3.514544 3.786802 18 H 5.348596 2.790552 3.120099 2.161123 3.067414 19 H 3.000983 1.095809 1.762553 2.167064 3.073437 20 H 2.610782 2.166790 2.514312 2.786876 2.564326 21 H 3.069121 2.175087 3.076836 2.806833 3.130706 22 H 2.600942 4.117953 4.210852 5.089544 4.885792 23 O 3.626517 4.662067 4.662964 5.317261 4.821496 24 C 4.148446 5.532216 5.278650 6.244072 5.684624 25 C 4.961025 6.759123 6.554134 7.598761 7.118715 26 H 5.680496 7.568188 7.241077 8.414994 7.897890 27 H 4.508450 6.613786 6.444523 7.624527 7.295283 28 H 5.669585 7.258016 7.187631 7.980008 7.456079 29 C 5.406700 6.286787 6.002124 6.685234 5.911037 30 H 5.312247 5.750106 5.436250 5.966625 5.106751 31 H 6.080423 7.127280 6.719124 7.563126 6.781989 32 H 6.074506 6.821854 6.687858 7.111165 6.304161 33 C 3.513598 5.160850 4.631802 6.047569 5.598268 34 H 3.309209 4.454430 3.827623 5.218640 4.726462 35 H 2.826498 4.965831 4.460363 6.080234 5.821928 36 H 4.428901 6.120357 5.483507 6.979258 6.491089 37 Br 2.618368 3.458482 3.842352 4.823333 5.517965 11 12 13 14 15 11 H 0.000000 12 C 2.161367 0.000000 13 H 3.067560 1.099495 0.000000 14 C 2.785599 1.532288 2.162855 0.000000 15 H 3.139965 2.182542 2.533200 1.097241 0.000000 16 H 2.612372 2.182782 3.082864 1.097214 1.769821 17 H 3.795260 2.186420 2.501732 1.096365 1.771263 18 H 2.511958 1.099389 1.756832 2.163304 3.083275 19 H 2.522682 2.798584 3.111074 4.229592 4.786274 20 H 3.100582 4.223010 4.418471 5.237011 5.160201 21 H 2.579045 4.237360 4.765108 5.256880 5.473609 22 H 5.346148 6.472594 6.538604 7.571972 7.473556 23 O 5.628013 6.689257 6.700262 7.600598 7.299270 24 C 6.717367 7.479461 7.304932 8.414294 8.042429 25 C 7.990548 8.883786 8.738885 9.870896 9.541191 26 H 8.889350 9.620685 9.375926 10.608553 10.236603 27 H 7.984444 8.918331 8.801365 10.019490 9.806601 28 H 8.249276 9.344362 9.300806 10.235564 9.868392 29 C 7.179285 7.838071 7.625772 8.548200 7.989896 30 H 6.517116 7.026738 6.787487 7.641454 7.022133 31 H 8.135651 8.620962 8.300903 9.337216 8.746903 32 H 7.463550 8.349809 8.255558 8.955918 8.363029 33 C 6.721823 7.078349 6.711344 8.156595 7.860966 34 H 5.988809 6.143685 5.715071 7.185961 6.867453 35 H 6.722543 7.114721 6.777612 8.332009 8.177409 36 H 7.714656 7.904529 7.431644 8.956227 8.610748 37 Br 4.904636 5.679709 5.913582 7.078727 7.598808 16 17 18 19 20 16 H 0.000000 17 H 1.771277 0.000000 18 H 2.524965 2.511182 0.000000 19 H 4.458591 4.912470 2.574291 0.000000 20 H 5.463215 6.217082 4.750207 3.065873 0.000000 21 H 5.191353 6.237799 4.423133 2.517968 1.760149 22 H 7.799541 8.526165 6.890716 4.740519 2.348411 23 O 7.874395 8.573775 7.302215 5.498717 2.610449 24 C 8.821781 9.317377 8.134966 6.382443 3.687967 25 C 10.227351 10.789638 9.463422 7.495912 4.905636 26 H 11.038770 11.483543 10.226047 8.314814 5.809922 27 H 10.347790 10.931426 9.382097 7.217708 4.904536 28 H 10.500482 11.205196 9.948120 8.012613 5.248182 29 C 8.988744 9.433031 8.645349 7.261370 4.432636 30 H 8.125402 8.498124 7.902270 6.786045 4.047908 31 H 9.853340 10.164233 9.438754 8.089581 5.396824 32 H 9.288995 9.894098 9.170117 7.798310 4.810825 33 C 8.714149 8.945415 7.675310 5.943589 3.814049 34 H 7.806846 7.937659 6.797732 5.311264 3.333240 35 H 8.857310 9.108300 7.567971 5.585354 3.822921 36 H 9.584008 9.686204 8.523004 6.890589 4.880743 37 Br 7.173239 7.773566 5.351333 2.882204 4.091190 21 22 23 24 25 21 H 0.000000 22 H 3.196920 0.000000 23 O 3.908863 1.410840 0.000000 24 C 5.140584 2.347838 1.387586 0.000000 25 C 6.100374 2.965270 2.420091 1.551674 0.000000 26 H 7.096454 3.964070 3.384897 2.227452 1.099702 27 H 5.875703 2.687928 2.705989 2.187016 1.097524 28 H 6.324615 3.343611 2.663242 2.180245 1.097282 29 C 6.026471 3.684150 2.383831 1.549161 2.518455 30 H 5.733815 3.922907 2.641671 2.180283 3.478782 31 H 7.026709 4.542724 3.355762 2.221848 2.789593 32 H 6.260912 4.009403 2.636538 2.180992 2.762093 33 C 5.326528 2.809332 2.438107 1.552152 2.522451 34 H 4.964550 3.087765 2.684193 2.182945 3.481865 35 H 5.084978 2.537311 2.743146 2.192823 2.763939 36 H 6.416498 3.849685 3.393972 2.222033 2.802102 37 Br 3.204300 4.298567 5.586726 6.416136 6.986276 26 27 28 29 30 26 H 0.000000 27 H 1.776985 0.000000 28 H 1.779962 1.771068 0.000000 29 C 2.790198 3.480985 2.763223 0.000000 30 H 3.805047 4.330025 3.765019 1.097604 0.000000 31 H 2.610494 3.802225 3.139146 1.099531 1.780702 32 H 3.132171 3.768695 2.552413 1.097425 1.771469 33 C 2.795669 2.773047 3.480579 2.514506 2.760651 34 H 3.813595 3.770888 4.327086 2.770711 2.562963 35 H 3.125556 2.561417 3.771368 3.480904 3.775470 36 H 2.626503 3.160454 3.809936 2.766502 3.109730 37 Br 7.821267 6.318753 7.495816 7.730781 7.659810 31 32 33 34 35 31 H 0.000000 32 H 1.780621 0.000000 33 C 2.779771 3.476368 0.000000 34 H 3.142654 3.773424 1.097451 0.000000 35 H 3.788373 4.333755 1.097086 1.772633 0.000000 36 H 2.577741 3.782482 1.099357 1.778589 1.774092 37 Br 8.510505 8.210176 6.044948 5.905028 5.262917 36 37 36 H 0.000000 37 Br 6.971604 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.734202 0.141138 -0.612315 2 6 0 -0.010440 -1.050733 -0.026673 3 6 0 1.148467 -1.532416 -0.733453 4 1 0 1.640040 -2.391442 -0.268342 5 1 0 0.979737 -1.711003 -1.801641 6 1 0 0.095348 -1.009711 1.056325 7 6 0 -1.861202 0.734888 0.234933 8 1 0 -1.478260 0.957799 1.242405 9 6 0 -2.452379 2.015197 -0.369640 10 1 0 -1.657200 2.766320 -0.489089 11 1 0 -2.822581 1.801179 -1.383749 12 6 0 -3.591181 2.615652 0.464871 13 1 0 -3.223656 2.826393 1.479465 14 6 0 -4.175522 3.895637 -0.141833 15 1 0 -3.405499 4.670023 -0.248268 16 1 0 -4.593223 3.706228 -1.138592 17 1 0 -4.977256 4.306480 0.483024 18 1 0 -4.388310 1.867242 0.579427 19 1 0 -2.648848 -0.017264 0.356081 20 1 0 0.068779 0.886255 -0.738331 21 1 0 -1.093098 -0.097116 -1.622158 22 1 0 1.940870 -0.531371 -0.712894 23 8 0 2.666518 0.667750 -0.874176 24 6 0 3.667220 0.854682 0.068717 25 6 0 4.828348 -0.149693 -0.156461 26 1 0 5.663819 -0.010400 0.544916 27 1 0 4.463317 -1.178979 -0.047448 28 1 0 5.215615 -0.041478 -1.177412 29 6 0 4.220974 2.293363 -0.084431 30 1 0 3.412693 3.020057 0.068318 31 1 0 5.027718 2.520063 0.627425 32 1 0 4.608507 2.436507 -1.101127 33 6 0 3.137391 0.686827 1.517952 34 1 0 2.300204 1.375496 1.688986 35 1 0 2.768699 -0.334068 1.677444 36 1 0 3.906190 0.887945 2.277612 37 35 0 -1.662874 -2.716411 0.133458 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4175162 0.2546850 0.1674276 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1106.0566389473 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999978 -0.005887 -0.002973 -0.000963 Ang= -0.76 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21853803. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 662. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2693 2557. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 662. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-14 for 2328 2246. Error on total polarization charges = 0.01098 SCF Done: E(RB3LYP) = -3080.64484337 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0068 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 0.000219752 0.000886274 0.000238411 2 6 0.000680848 0.000332909 -0.000189022 3 6 -0.000188238 -0.000303494 0.000270479 4 1 0.000027580 0.000049664 -0.000051600 5 1 -0.000019452 -0.000037739 0.000001943 6 1 0.000025354 -0.000074504 -0.000046422 7 6 -0.000049046 0.000013552 -0.001180192 8 1 -0.000011636 -0.000349241 0.000380306 9 6 0.000094655 -0.000183228 0.000013808 10 1 0.000061830 0.000011018 0.000055033 11 1 -0.000020675 -0.000001811 -0.000051029 12 6 0.000047440 -0.000001609 0.000061701 13 1 0.000036345 0.000029437 -0.000006967 14 6 -0.000013076 -0.000011650 0.000009897 15 1 -0.000036667 0.000017132 -0.000004878 16 1 0.000037681 0.000018700 -0.000006525 17 1 0.000007335 -0.000053116 0.000007505 18 1 -0.000042190 0.000039121 0.000013500 19 1 -0.000738113 -0.000069271 0.000316204 20 1 -0.000002516 -0.000048651 -0.000178673 21 1 -0.000024224 -0.000098680 0.000494044 22 1 -0.000059564 0.000177503 -0.000302670 23 8 -0.000004051 -0.000511143 0.000035586 24 6 0.000043651 0.000010271 -0.000065796 25 6 -0.000059734 0.000318442 0.000028941 26 1 0.000022789 0.000009312 -0.000046271 27 1 -0.000112055 0.000083094 0.000064285 28 1 0.000101041 0.000061226 -0.000033544 29 6 0.000031019 -0.000018310 0.000009190 30 1 0.000008469 0.000129597 0.000072921 31 1 0.000022955 -0.000018117 0.000016362 32 1 0.000040231 0.000071521 0.000115622 33 6 -0.000033381 -0.000029742 -0.000124557 34 1 -0.000130192 0.000037269 0.000032317 35 1 0.000017352 -0.000134932 0.000005816 36 1 0.000009631 -0.000002731 0.000026245 37 35 0.000008850 -0.000348072 0.000018031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180192 RMS 0.000215495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000665514 RMS 0.000144247 Search for a saddle point. Step number 56 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 25 27 29 31 32 33 34 36 37 38 40 41 42 43 44 46 48 50 52 53 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03873 0.00005 0.00169 0.00220 0.00278 Eigenvalues --- 0.00307 0.00377 0.00429 0.00478 0.00562 Eigenvalues --- 0.00713 0.01203 0.01405 0.01700 0.02505 Eigenvalues --- 0.02928 0.03375 0.03433 0.03740 0.03993 Eigenvalues --- 0.04201 0.04257 0.04343 0.04365 0.04422 Eigenvalues --- 0.04506 0.04554 0.04571 0.04690 0.04711 Eigenvalues --- 0.04758 0.04791 0.04898 0.04906 0.04939 Eigenvalues --- 0.05366 0.05638 0.05835 0.06137 0.06773 Eigenvalues --- 0.06810 0.07103 0.07264 0.07679 0.08163 Eigenvalues --- 0.08634 0.09641 0.09834 0.10382 0.10985 Eigenvalues --- 0.11534 0.11637 0.11953 0.11960 0.12125 Eigenvalues --- 0.12416 0.12886 0.13156 0.13341 0.13802 Eigenvalues --- 0.13966 0.14359 0.14392 0.14811 0.15155 Eigenvalues --- 0.17044 0.17616 0.17984 0.19308 0.19790 Eigenvalues --- 0.22407 0.24227 0.24457 0.24983 0.25936 Eigenvalues --- 0.27494 0.31670 0.32578 0.32745 0.32833 Eigenvalues --- 0.33017 0.33039 0.33105 0.33250 0.33327 Eigenvalues --- 0.33410 0.33753 0.33933 0.34012 0.34036 Eigenvalues --- 0.34177 0.34224 0.34249 0.34356 0.34682 Eigenvalues --- 0.34804 0.34816 0.35193 0.35240 0.35415 Eigenvalues --- 0.35498 0.36415 0.39019 0.39537 0.40583 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71290 -0.45209 -0.39580 -0.11880 0.11679 A70 D22 D26 A44 A43 1 -0.08286 0.08250 -0.08033 0.07996 -0.07329 RFO step: Lambda0=4.481936321D-06 Lambda=-2.81308448D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.21374862 RMS(Int)= 0.01256840 Iteration 2 RMS(Cart)= 0.02876978 RMS(Int)= 0.00131641 Iteration 3 RMS(Cart)= 0.00037623 RMS(Int)= 0.00130663 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00130663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85803 -0.00010 0.00000 0.00099 0.00126 2.85929 R2 2.89103 0.00067 0.00000 0.00319 0.00179 2.89282 R3 2.08372 0.00003 0.00000 -0.00096 -0.00096 2.08277 R4 2.07470 -0.00007 0.00000 -0.00043 -0.00043 2.07427 R5 2.72188 -0.00018 0.00000 0.00146 0.00146 2.72334 R6 2.05777 -0.00008 0.00000 0.00020 0.00020 2.05797 R7 4.44414 0.00033 0.00000 -0.00197 -0.00167 4.44246 R8 2.06655 -0.00004 0.00000 0.00000 0.00000 2.06655 R9 2.07129 0.00001 0.00000 0.00027 0.00027 2.07156 R10 2.41295 0.00016 0.00000 -0.01749 -0.01749 2.39546 R11 2.07984 -0.00016 0.00000 -0.00030 -0.00030 2.07954 R12 2.89948 -0.00009 0.00000 -0.00148 -0.00148 2.89800 R13 2.07078 0.00047 0.00000 0.00221 0.00159 2.07237 R14 2.07935 0.00002 0.00000 0.00027 0.00027 2.07962 R15 2.07979 -0.00000 0.00000 -0.00032 -0.00032 2.07947 R16 2.89925 -0.00003 0.00000 -0.00018 -0.00018 2.89907 R17 2.07774 0.00001 0.00000 -0.00012 -0.00012 2.07762 R18 2.89561 -0.00001 0.00000 -0.00001 -0.00001 2.89559 R19 2.07754 -0.00001 0.00000 -0.00001 -0.00001 2.07753 R20 2.07349 0.00000 0.00000 -0.00007 -0.00007 2.07342 R21 2.07343 -0.00001 0.00000 0.00006 0.00006 2.07349 R22 2.07183 -0.00000 0.00000 -0.00004 -0.00004 2.07179 R23 5.44658 0.00003 0.00000 -0.05535 -0.05475 5.39183 R24 2.66610 -0.00011 0.00000 0.02958 0.02958 2.69568 R25 2.62216 0.00044 0.00000 -0.00126 -0.00126 2.62089 R26 2.93224 0.00006 0.00000 0.00078 0.00078 2.93302 R27 2.92749 -0.00003 0.00000 0.00021 0.00021 2.92770 R28 2.93314 0.00006 0.00000 0.00005 0.00005 2.93320 R29 2.07813 -0.00002 0.00000 -0.00007 -0.00007 2.07807 R30 2.07402 0.00002 0.00000 -0.00045 -0.00045 2.07357 R31 2.07356 0.00010 0.00000 0.00031 0.00031 2.07388 R32 2.07417 -0.00008 0.00000 -0.00012 -0.00012 2.07405 R33 2.07781 -0.00002 0.00000 0.00004 0.00004 2.07785 R34 2.07383 -0.00000 0.00000 -0.00007 -0.00007 2.07377 R35 2.07388 0.00005 0.00000 0.00037 0.00037 2.07425 R36 2.07319 0.00008 0.00000 -0.00007 -0.00007 2.07313 R37 2.07748 0.00000 0.00000 0.00051 0.00051 2.07799 A1 2.03078 0.00017 0.00000 -0.00487 -0.01016 2.02062 A2 1.80112 0.00009 0.00000 0.01740 0.01794 1.81906 A3 1.91941 -0.00037 0.00000 -0.01092 -0.00811 1.91130 A4 1.91504 -0.00006 0.00000 -0.00166 0.00152 1.91656 A5 1.93136 0.00009 0.00000 -0.00068 -0.00096 1.93040 A6 1.85415 0.00007 0.00000 0.00263 0.00195 1.85611 A7 2.04719 0.00038 0.00000 0.00429 0.00436 2.05154 A8 1.98441 -0.00013 0.00000 0.00478 0.00451 1.98892 A9 1.82170 -0.00016 0.00000 -0.01324 -0.01429 1.80741 A10 2.00695 -0.00013 0.00000 0.00291 0.00298 2.00994 A11 1.94110 -0.00011 0.00000 -0.00757 -0.00525 1.93585 A12 1.59802 0.00006 0.00000 0.00536 0.00380 1.60183 A13 1.99947 -0.00016 0.00000 -0.00143 -0.00131 1.99817 A14 1.99198 0.00010 0.00000 -0.00449 -0.00443 1.98755 A15 1.80209 0.00007 0.00000 0.02103 0.02108 1.82318 A16 1.93446 0.00004 0.00000 -0.00173 -0.00191 1.93256 A17 1.90713 -0.00002 0.00000 -0.00811 -0.00820 1.89893 A18 1.81209 -0.00002 0.00000 -0.00433 -0.00440 1.80769 A19 1.90629 -0.00024 0.00000 -0.00266 -0.00246 1.90383 A20 1.97085 0.00014 0.00000 0.00121 0.00479 1.97564 A21 1.90110 0.00010 0.00000 0.00128 -0.00482 1.89628 A22 1.90259 0.00019 0.00000 0.00444 0.00301 1.90560 A23 1.86284 -0.00013 0.00000 -0.00450 -0.00234 1.86050 A24 1.91704 -0.00007 0.00000 -0.00013 0.00137 1.91842 A25 1.91128 0.00001 0.00000 0.00156 0.00156 1.91284 A26 1.90753 0.00012 0.00000 -0.00154 -0.00154 1.90599 A27 1.98040 -0.00024 0.00000 -0.00166 -0.00167 1.97874 A28 1.85022 -0.00004 0.00000 0.00058 0.00058 1.85079 A29 1.90529 0.00009 0.00000 0.00082 0.00082 1.90611 A30 1.90459 0.00007 0.00000 0.00039 0.00039 1.90498 A31 1.90586 -0.00003 0.00000 -0.00044 -0.00044 1.90542 A32 1.97646 0.00008 0.00000 0.00071 0.00071 1.97717 A33 1.90545 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1.97446 A52 1.92170 -0.00001 0.00000 0.00111 0.00111 1.92281 A53 1.91271 0.00004 0.00000 0.00042 0.00042 1.91313 A54 1.88401 -0.00001 0.00000 -0.00178 -0.00178 1.88223 A55 1.88893 -0.00004 0.00000 0.00081 0.00081 1.88974 A56 1.87789 0.00006 0.00000 0.00079 0.00079 1.87868 A57 1.91545 0.00014 0.00000 0.00054 0.00054 1.91598 A58 1.97115 -0.00006 0.00000 -0.00061 -0.00061 1.97054 A59 1.91659 -0.00005 0.00000 0.00202 0.00202 1.91861 A60 1.88989 -0.00005 0.00000 -0.00133 -0.00133 1.88856 A61 1.87823 0.00005 0.00000 0.00008 0.00008 1.87831 A62 1.88999 -0.00002 0.00000 -0.00073 -0.00073 1.88926 A63 1.91564 0.00020 0.00000 -0.00384 -0.00385 1.91179 A64 1.92953 -0.00014 0.00000 -0.00160 -0.00161 1.92792 A65 1.96784 -0.00002 0.00000 0.00389 0.00390 1.97173 A66 1.88064 -0.00004 0.00000 0.00018 0.00017 1.88082 A67 1.88702 -0.00006 0.00000 0.00040 0.00040 1.88743 A68 1.88052 0.00007 0.00000 0.00096 0.00096 1.88148 A69 1.13992 0.00022 0.00000 -0.02210 -0.02684 1.11308 A70 3.04940 0.00055 0.00000 0.05033 0.05038 3.09979 A71 3.30406 -0.00003 0.00000 0.01340 0.01345 3.31751 D1 -3.02287 -0.00014 0.00000 0.04576 0.04392 -2.97895 D2 -0.61053 -0.00006 0.00000 0.06197 0.06026 -0.55027 D3 1.10396 -0.00012 0.00000 0.06325 0.05911 1.16307 D4 -0.92498 -0.00005 0.00000 0.05331 0.05277 -0.87221 D5 1.48736 0.00003 0.00000 0.06952 0.06911 1.55647 D6 -3.08134 -0.00003 0.00000 0.07080 0.06796 -3.01338 D7 1.04728 -0.00008 0.00000 0.06045 0.06049 1.10776 D8 -2.82357 0.00000 0.00000 0.07666 0.07682 -2.74674 D9 -1.10908 -0.00005 0.00000 0.07794 0.07568 -1.03340 D10 0.92752 -0.00005 0.00000 0.14471 0.14342 1.07093 D11 3.04749 0.00011 0.00000 0.14929 0.14871 -3.08698 D12 -1.10097 0.00019 0.00000 0.15085 0.15022 -0.95075 D13 -1.10812 -0.00024 0.00000 0.12662 0.12579 -0.98233 D14 1.01186 -0.00008 0.00000 0.13120 0.13109 1.14295 D15 -3.13661 -0.00001 0.00000 0.13276 0.13259 -3.00401 D16 3.13460 -0.00035 0.00000 0.12482 0.12306 -3.02553 D17 -1.02861 -0.00019 0.00000 0.12939 0.12835 -0.90025 D18 1.10611 -0.00011 0.00000 0.13095 0.12986 1.23597 D19 3.13608 -0.00002 0.00000 0.01793 0.01775 -3.12935 D20 -0.89052 -0.00001 0.00000 0.00976 0.00955 -0.88097 D21 1.06415 0.00005 0.00000 0.01486 0.01462 1.07877 D22 0.73294 -0.00010 0.00000 0.00074 0.00059 0.73353 D23 2.98952 -0.00010 0.00000 -0.00743 -0.00761 2.98191 D24 -1.33899 -0.00004 0.00000 -0.00233 -0.00254 -1.34153 D25 -1.05267 -0.00004 0.00000 -0.00295 -0.00254 -1.05521 D26 1.20392 -0.00003 0.00000 -0.01112 -0.01074 1.19318 D27 -3.12460 0.00003 0.00000 -0.00602 -0.00567 -3.13027 D28 -0.51008 -0.00004 0.00000 -0.09789 -0.09746 -0.60754 D29 -2.73356 -0.00033 0.00000 -0.08946 -0.09004 -2.82360 D30 1.49642 -0.00019 0.00000 -0.09330 -0.09379 1.40262 D31 1.68961 -0.00036 0.00000 -0.08550 -0.08558 1.60403 D32 -0.47877 -0.00024 0.00000 -0.10298 -0.10269 -0.58147 D33 -2.54408 -0.00016 0.00000 -0.08096 -0.08117 -2.62525 D34 -1.01562 0.00011 0.00000 0.04500 0.04302 -0.97259 D35 1.00414 0.00013 0.00000 0.04570 0.04372 1.04786 D36 3.13403 0.00014 0.00000 0.04394 0.04196 -3.10719 D37 1.10645 0.00002 0.00000 0.04556 0.04523 1.15169 D38 3.12621 0.00005 0.00000 0.04626 0.04593 -3.11104 D39 -1.02709 0.00006 0.00000 0.04450 0.04418 -0.98291 D40 -3.14138 -0.00006 0.00000 0.04263 0.04493 -3.09645 D41 -1.12162 -0.00004 0.00000 0.04333 0.04563 -1.07599 D42 1.00826 -0.00003 0.00000 0.04157 0.04388 1.05214 D43 0.45187 -0.00034 0.00000 -0.20756 -0.21017 0.24170 D44 -1.60427 -0.00004 0.00000 -0.20263 -0.20353 -1.80780 D45 2.61875 -0.00015 0.00000 -0.20528 -0.20651 2.41224 D46 1.00634 -0.00004 0.00000 0.02562 0.02562 1.03197 D47 3.13927 -0.00004 0.00000 0.02574 0.02574 -3.11817 D48 -1.01036 -0.00002 0.00000 0.02614 0.02614 -0.98422 D49 -1.13052 0.00004 0.00000 0.02415 0.02415 -1.10637 D50 1.00241 0.00004 0.00000 0.02427 0.02427 1.02668 D51 3.13597 0.00006 0.00000 0.02466 0.02466 -3.12255 D52 3.13786 0.00000 0.00000 0.02279 0.02279 -3.12253 D53 -1.01239 -0.00000 0.00000 0.02291 0.02291 -0.98948 D54 1.12117 0.00002 0.00000 0.02331 0.02331 1.14447 D55 -1.03218 -0.00002 0.00000 -0.02857 -0.02857 -1.06076 D56 1.05667 -0.00002 0.00000 -0.02839 -0.02839 1.02827 D57 -3.12919 -0.00002 0.00000 -0.02898 -0.02898 3.12502 D58 1.09844 -0.00003 0.00000 -0.02868 -0.02868 1.06976 D59 -3.09589 -0.00002 0.00000 -0.02850 -0.02850 -3.12440 D60 -0.99857 -0.00002 0.00000 -0.02909 -0.02909 -1.02765 D61 3.12038 -0.00004 0.00000 -0.02864 -0.02864 3.09175 D62 -1.07395 -0.00004 0.00000 -0.02846 -0.02846 -1.10241 D63 1.02338 -0.00004 0.00000 -0.02904 -0.02904 0.99433 D64 0.04258 0.00018 0.00000 0.20243 0.20643 0.24901 D65 1.22064 -0.00005 0.00000 -0.14032 -0.14033 1.08032 D66 -2.98462 -0.00026 0.00000 -0.13516 -0.13515 -3.11977 D67 -0.89978 -0.00006 0.00000 -0.13919 -0.13919 -1.03897 D68 3.10093 0.00007 0.00000 -0.05481 -0.05480 3.04612 D69 -1.07176 0.00002 0.00000 -0.05717 -0.05716 -1.12892 D70 0.99055 0.00011 0.00000 -0.05528 -0.05528 0.93527 D71 1.02528 -0.00005 0.00000 -0.06115 -0.06115 0.96413 D72 3.13578 -0.00010 0.00000 -0.06351 -0.06351 3.07227 D73 -1.08510 -0.00000 0.00000 -0.06163 -0.06163 -1.14673 D74 -1.02899 -0.00010 0.00000 -0.05770 -0.05770 -1.08669 D75 1.08151 -0.00015 0.00000 -0.06005 -0.06006 1.02145 D76 -3.13937 -0.00006 0.00000 -0.05817 -0.05817 3.08564 D77 1.03751 -0.00009 0.00000 -0.00112 -0.00112 1.03639 D78 -3.13521 -0.00009 0.00000 -0.00284 -0.00284 -3.13805 D79 -1.02380 -0.00020 0.00000 -0.00275 -0.00275 -1.02656 D80 3.13843 0.00015 0.00000 0.00735 0.00735 -3.13741 D81 -1.03429 0.00014 0.00000 0.00562 0.00562 -1.02867 D82 1.07711 0.00004 0.00000 0.00571 0.00571 1.08282 D83 -1.08634 0.00005 0.00000 0.00426 0.00426 -1.08209 D84 1.02412 0.00005 0.00000 0.00253 0.00253 1.02665 D85 3.13552 -0.00005 0.00000 0.00262 0.00262 3.13815 D86 -0.98027 0.00001 0.00000 -0.01470 -0.01471 -0.99498 D87 1.09197 -0.00000 0.00000 -0.01787 -0.01787 1.07411 D88 -3.08500 -0.00003 0.00000 -0.01511 -0.01511 -3.10011 D89 -3.12071 -0.00019 0.00000 -0.01794 -0.01795 -3.13866 D90 -1.04847 -0.00021 0.00000 -0.02111 -0.02111 -1.06958 D91 1.05774 -0.00024 0.00000 -0.01835 -0.01835 1.03939 D92 1.10517 0.00016 0.00000 -0.01611 -0.01611 1.08905 D93 -3.10577 0.00015 0.00000 -0.01928 -0.01927 -3.12505 D94 -0.99956 0.00012 0.00000 -0.01652 -0.01652 -1.01608 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.802746 0.001800 NO RMS Displacement 0.231310 0.001200 NO Predicted change in Energy=-2.164511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084998 -0.278473 0.128594 2 6 0 0.237238 -0.106533 1.624133 3 6 0 1.560895 0.147114 2.134476 4 1 0 1.615263 0.251096 3.221735 5 1 0 2.318283 -0.558598 1.773868 6 1 0 -0.556800 0.479205 2.085003 7 6 0 -1.353439 -0.323934 -0.393168 8 1 0 -1.852433 0.627743 -0.155898 9 6 0 -1.440501 -0.575731 -1.903403 10 1 0 -0.853897 0.185898 -2.439024 11 1 0 -0.969293 -1.542322 -2.136984 12 6 0 -2.878179 -0.574371 -2.438764 13 1 0 -3.342924 0.398339 -2.222914 14 6 0 -2.964995 -0.858488 -3.941969 15 1 0 -2.426164 -0.097639 -4.520441 16 1 0 -2.523710 -1.832936 -4.186240 17 1 0 -4.004785 -0.867094 -4.289437 18 1 0 -3.468232 -1.321942 -1.889569 19 1 0 -1.898231 -1.106785 0.148115 20 1 0 0.610078 0.591201 -0.298840 21 1 0 0.642203 -1.166402 -0.196913 22 1 0 1.900442 1.245984 1.601503 23 8 0 2.384541 2.342746 0.828428 24 6 0 2.144120 3.576200 1.415223 25 6 0 2.867480 3.693282 2.783439 26 1 0 2.778867 4.692124 3.234798 27 1 0 2.454317 2.965671 3.493309 28 1 0 3.933698 3.466110 2.657086 29 6 0 2.682934 4.682607 0.474060 30 1 0 2.179907 4.619554 -0.499378 31 1 0 2.531694 5.695639 0.873946 32 1 0 3.757148 4.537606 0.302870 33 6 0 0.627140 3.821545 1.633951 34 1 0 0.099911 3.739157 0.674749 35 1 0 0.210133 3.065804 2.311064 36 1 0 0.409607 4.811539 2.060289 37 35 0 -0.630711 -2.107985 2.500119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513070 0.000000 3 C 2.526453 1.441129 0.000000 4 H 3.491372 2.139902 1.093572 0.000000 5 H 2.788003 2.134838 1.096223 1.801710 0.000000 6 H 2.193973 1.089030 2.144147 2.462123 3.072449 7 C 1.530817 2.578182 3.886414 4.712894 4.269971 8 H 2.157731 2.841549 4.138554 4.855428 4.746186 9 C 2.558225 3.934268 5.082848 6.023983 5.258429 10 H 2.773053 4.217266 5.172004 6.176179 5.325923 11 H 2.800301 4.202762 5.244179 6.213867 5.202945 12 C 3.931831 5.141190 6.414082 7.274178 6.689524 13 H 4.211687 5.279416 6.564861 7.365426 6.995660 14 C 5.119410 6.465387 7.643174 8.574882 7.789336 15 H 5.286979 6.696982 7.761730 8.740482 7.895605 16 H 5.276314 6.660611 7.781776 8.737984 7.784068 17 H 6.049115 7.317344 8.559911 9.447380 8.765845 18 H 4.217493 5.249174 6.606299 7.378468 6.891097 19 H 2.149344 2.781972 4.181322 4.861648 4.552206 20 H 1.102153 2.079343 2.649961 3.677025 2.921664 21 H 1.097657 2.145584 2.829257 3.826657 2.657564 22 H 2.790927 2.143843 1.267623 1.922571 1.860327 23 O 3.556467 3.353062 2.684204 3.270276 3.052219 24 C 4.555645 4.152392 3.551915 3.820927 4.153975 25 C 5.528585 4.764531 3.834530 3.689009 4.404467 26 H 6.450758 5.664029 4.832316 4.590955 5.469601 27 H 5.240177 4.224653 3.254058 2.854239 3.923704 28 H 5.935291 5.243528 4.113277 4.003784 4.425824 29 C 5.610787 5.499086 4.958492 5.322398 5.412273 30 H 5.364109 5.533458 5.227149 5.766188 5.656859 31 H 6.498606 6.284306 5.772132 5.999583 6.322253 32 H 6.058851 5.975243 5.239726 5.610847 5.495950 33 C 4.401155 3.947393 3.824117 4.030577 4.697361 34 H 4.054609 3.963523 4.143435 4.577116 4.959832 35 H 3.995375 3.245971 3.220946 3.275101 4.227193 36 H 5.453902 4.940382 4.804980 4.858004 5.706440 37 Br 3.079527 2.350851 3.165803 3.336225 3.409488 6 7 8 9 10 6 H 0.000000 7 C 2.724150 0.000000 8 H 2.592752 1.100446 0.000000 9 C 4.219146 1.533555 2.161437 0.000000 10 H 4.543249 2.166794 2.530803 1.100488 0.000000 11 H 4.699138 2.161696 3.068195 1.100407 1.758206 12 C 5.192619 2.563594 2.776456 1.534122 2.162343 13 H 5.131001 2.797803 2.558661 2.161044 2.507407 14 C 6.626705 3.934063 4.216754 2.561208 2.793980 15 H 6.889060 4.270401 4.461455 2.837074 2.623873 16 H 6.967296 4.246647 4.769613 2.822277 3.149084 17 H 7.371201 4.744004 4.894211 3.514770 3.802752 18 H 5.245740 2.776254 3.068825 2.160721 3.067610 19 H 2.840130 1.096650 1.761564 2.168008 3.074890 20 H 2.656474 2.168356 2.466927 2.853283 2.624477 21 H 3.058231 2.175053 3.073085 2.756566 3.015641 22 H 2.619115 4.126875 4.189840 5.173482 5.003601 23 O 3.701791 4.751418 4.675691 5.532753 5.080917 24 C 4.163526 5.542043 5.209056 6.411031 5.944533 25 C 4.748031 6.636642 6.349395 7.664833 7.309207 26 H 5.495215 7.443045 7.033133 8.482598 8.105263 27 H 4.151225 6.358082 6.109887 7.538941 7.339209 28 H 5.423418 7.184866 7.031965 8.125057 7.723418 29 C 5.546134 6.489209 6.116234 7.092613 6.419939 30 H 5.595630 6.077326 5.684391 6.486110 5.711698 31 H 6.181960 7.275651 6.779729 7.926038 7.266033 32 H 6.185205 7.087816 6.853094 7.617704 6.907755 33 C 3.574409 5.021643 4.421789 6.010328 5.656900 34 H 3.612115 4.445377 3.765968 5.257184 4.819852 35 H 2.707357 4.609550 4.035371 5.809225 5.655913 36 H 4.438882 5.958261 5.247139 6.939484 6.575471 37 Br 2.621324 3.475095 4.003903 4.732290 5.450399 11 12 13 14 15 11 H 0.000000 12 C 2.161445 0.000000 13 H 3.067193 1.099429 0.000000 14 C 2.776406 1.532281 2.162775 0.000000 15 H 3.144908 2.182881 2.522909 1.097206 0.000000 16 H 2.588459 2.182500 3.082912 1.097246 1.769876 17 H 3.781957 2.186303 2.511951 1.096344 1.771290 18 H 2.520809 1.099381 1.756755 2.163420 3.083231 19 H 2.504854 2.817038 3.158213 4.234197 4.805465 20 H 3.228793 4.255087 4.400623 5.306142 5.245491 21 H 2.549923 4.215387 4.736489 5.208852 5.408329 22 H 5.475976 6.517106 6.545041 7.670161 7.615973 23 O 5.927531 6.846922 6.774604 7.849976 7.596628 24 C 6.964968 7.569937 7.310438 8.629544 8.343662 25 C 8.145117 8.859846 8.630721 9.998375 9.784703 26 H 9.042846 9.587880 9.257404 10.738121 10.496566 27 H 7.983940 8.726792 8.536651 9.963760 9.870316 28 H 8.491573 9.417794 9.283041 10.480537 10.230593 29 C 7.675027 8.188183 7.870171 9.061134 8.596433 30 H 7.111113 7.504819 7.161766 8.266221 7.722483 31 H 8.585493 8.919294 8.494885 9.816477 9.340333 32 H 8.078221 8.813423 8.597915 9.608523 9.109509 33 C 6.748305 6.942503 6.508084 8.117699 7.909437 34 H 6.078080 6.096680 5.604518 7.200422 6.934843 35 H 6.512373 6.734197 6.347956 8.036289 7.976646 36 H 7.738864 7.749777 7.204419 8.919880 8.686060 37 Br 4.683731 5.638763 5.995398 6.964957 7.520200 16 17 18 19 20 16 H 0.000000 17 H 1.771182 0.000000 18 H 2.535337 2.500829 0.000000 19 H 4.439048 4.918016 2.581346 0.000000 20 H 5.550580 6.272834 4.777357 3.061787 0.000000 21 H 5.136341 6.199422 4.448028 2.564451 1.760850 22 H 7.908909 8.604649 6.899601 4.698700 2.388532 23 O 8.165423 8.793128 7.421078 5.541140 2.736305 24 C 9.078754 9.491841 8.149352 6.314785 3.768490 25 C 10.400982 10.865111 9.334384 7.259310 4.921302 26 H 11.214523 11.555819 10.072456 8.064131 5.831621 27 H 10.333579 10.815786 9.079404 6.835196 4.839392 28 H 10.798570 11.403962 9.918976 7.824175 5.296135 29 C 9.554047 9.910382 8.915054 7.389883 4.651205 30 H 8.794975 9.094958 8.314775 7.059845 4.328072 31 H 10.384701 10.604506 9.637560 8.150094 5.578828 32 H 10.009250 10.514165 9.557573 7.991646 5.083327 33 C 8.704920 8.861410 7.459405 5.733554 3.764451 34 H 7.846069 7.918915 6.702394 5.268118 3.334332 35 H 8.584084 8.763551 7.101267 5.151121 3.618730 36 H 9.579798 9.594413 8.261877 6.633935 4.839105 37 Br 6.954602 7.682595 5.285712 2.853233 4.081585 21 22 23 24 25 21 H 0.000000 22 H 3.261453 0.000000 23 O 4.049838 1.426494 0.000000 24 C 5.229437 2.350316 1.386917 0.000000 25 C 6.119713 2.884684 2.424716 1.552087 0.000000 26 H 7.117886 3.913459 3.386102 2.226891 1.099665 27 H 5.828853 2.615919 2.737608 2.188015 1.097286 28 H 6.359199 3.190195 2.646852 2.181039 1.097448 29 C 6.231026 3.700513 2.385280 1.549273 2.519138 30 H 5.994440 3.984066 2.643634 2.180726 3.479602 31 H 7.197536 4.552718 3.356429 2.221535 2.787176 32 H 6.518311 3.996071 2.641528 2.182542 2.767240 33 C 5.313371 2.873303 2.433963 1.552181 2.521289 34 H 5.011824 3.211962 2.681999 2.180287 3.479673 35 H 4.938441 2.583092 2.729299 2.191653 2.770986 36 H 6.394126 3.891820 3.393050 2.225020 2.795459 37 Br 3.127439 4.296901 5.629859 6.417682 6.780288 26 27 28 29 30 26 H 0.000000 27 H 1.775613 0.000000 28 H 1.780589 1.771519 0.000000 29 C 2.762421 3.480805 2.794616 0.000000 30 H 3.782603 4.330379 3.790710 1.097539 0.000000 31 H 2.577160 3.784148 3.180566 1.099553 1.779812 32 H 3.094690 3.787777 2.592606 1.097390 1.771442 33 C 2.819671 2.743777 3.479435 2.512581 2.756627 34 H 3.826069 3.753104 4.324597 2.757242 2.545596 35 H 3.177514 2.538521 3.760973 3.478991 3.767324 36 H 2.647097 3.105095 3.819106 2.775026 3.118127 37 Br 7.642412 6.020450 7.206179 7.822870 7.883929 31 32 33 34 35 31 H 0.000000 32 H 1.780142 0.000000 33 C 2.777977 3.475841 0.000000 34 H 3.127470 3.761808 1.097646 0.000000 35 H 3.790908 4.333631 1.097052 1.772874 0.000000 36 H 2.586947 3.790725 1.099624 1.779224 1.774900 37 Br 8.575651 8.261059 6.123052 6.168862 5.245079 36 37 36 H 0.000000 37 Br 7.011101 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.736111 0.167523 -0.604854 2 6 0 0.017990 -1.005634 -0.017986 3 6 0 1.179425 -1.475008 -0.730454 4 1 0 1.678800 -2.331490 -0.268975 5 1 0 1.002167 -1.657511 -1.796745 6 1 0 0.123922 -0.966023 1.065156 7 6 0 -1.822413 0.773930 0.287121 8 1 0 -1.358976 1.155915 1.209235 9 6 0 -2.599495 1.907509 -0.393272 10 1 0 -1.897312 2.682308 -0.736345 11 1 0 -3.088945 1.518239 -1.298702 12 6 0 -3.656894 2.550285 0.513523 13 1 0 -3.165598 2.956716 1.409172 14 6 0 -4.454316 3.660616 -0.178697 15 1 0 -3.796906 4.477189 -0.502552 16 1 0 -4.971227 3.280111 -1.068622 17 1 0 -5.211558 4.087282 0.489517 18 1 0 -4.346234 1.772212 0.871367 19 1 0 -2.512512 -0.022696 0.590091 20 1 0 0.045091 0.918731 -0.805229 21 1 0 -1.150965 -0.114731 -1.581113 22 1 0 1.974172 -0.487475 -0.725746 23 8 0 2.767701 0.679008 -0.936734 24 6 0 3.713677 0.886129 0.056124 25 6 0 4.726369 -0.288577 0.115237 26 1 0 5.547640 -0.115519 0.825749 27 1 0 4.215700 -1.213828 0.410473 28 1 0 5.160452 -0.451165 -0.879515 29 6 0 4.486307 2.190213 -0.264268 30 1 0 3.787228 3.035265 -0.306326 31 1 0 5.261419 2.422292 0.480284 32 1 0 4.967554 2.107995 -1.247074 33 6 0 3.054668 1.043198 1.452656 34 1 0 2.332391 1.869321 1.426902 35 1 0 2.509817 0.130623 1.724439 36 1 0 3.783029 1.249944 2.250103 37 35 0 -1.613886 -2.691339 0.129930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4332562 0.2466580 0.1664004 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.3089435707 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999904 0.011760 0.000761 -0.007267 Ang= 1.59 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21466875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 437. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1819 941. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 437. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2002 1955. Error on total polarization charges = 0.01080 SCF Done: E(RB3LYP) = -3080.64464820 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0068 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 0.000323423 0.000058059 -0.000026721 2 6 0.000371755 0.000020686 -0.000004083 3 6 -0.000146840 -0.000223888 0.000019605 4 1 -0.000034285 -0.000014433 -0.000029641 5 1 0.000045715 0.000020379 0.000018964 6 1 0.000139378 0.000192073 -0.000053060 7 6 -0.000279038 0.000318313 -0.000094398 8 1 -0.000016854 -0.000162219 0.000292725 9 6 -0.000001848 0.000020401 0.000023556 10 1 -0.000032312 0.000031247 -0.000008673 11 1 0.000059766 0.000017405 -0.000009816 12 6 0.000036500 -0.000008216 0.000006210 13 1 -0.000083960 -0.000041658 0.000037977 14 6 0.000010543 0.000023399 0.000002045 15 1 0.000058848 -0.000027232 -0.000007938 16 1 -0.000064766 -0.000022659 0.000005115 17 1 0.000006271 0.000082337 -0.000012301 18 1 0.000068526 -0.000074745 -0.000024948 19 1 -0.000377838 -0.000227839 -0.000536753 20 1 -0.000009637 0.000030797 -0.000118223 21 1 0.000119732 0.000045797 0.000231836 22 1 0.000104928 0.000100745 -0.000153134 23 8 -0.000578408 -0.000235147 -0.000141792 24 6 0.000209778 -0.000003123 0.000056187 25 6 0.000188843 0.000133512 0.000122110 26 1 -0.000105242 -0.000044603 0.000033708 27 1 0.000184526 -0.000193978 0.000096757 28 1 -0.000219811 0.000402101 -0.000232331 29 6 0.000220938 0.000048985 0.000087672 30 1 0.000063375 -0.000069050 0.000045334 31 1 -0.000021552 0.000014826 0.000020550 32 1 0.000209537 -0.000105880 0.000177764 33 6 -0.000240226 -0.000046865 -0.000467762 34 1 -0.000194782 0.000039037 0.000271247 35 1 0.000022812 -0.000130874 0.000080930 36 1 -0.000002432 0.000011997 0.000024948 37 35 -0.000035365 0.000020312 0.000266335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578408 RMS 0.000160924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615855 RMS 0.000144911 Search for a saddle point. Step number 57 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 17 18 19 20 21 24 25 28 30 31 32 35 36 38 40 42 43 44 47 48 51 52 53 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00079 0.00121 0.00219 0.00256 Eigenvalues --- 0.00327 0.00351 0.00375 0.00422 0.00597 Eigenvalues --- 0.00981 0.01141 0.01424 0.01713 0.02498 Eigenvalues --- 0.02920 0.03303 0.03422 0.03745 0.03998 Eigenvalues --- 0.04196 0.04259 0.04344 0.04367 0.04428 Eigenvalues --- 0.04521 0.04555 0.04572 0.04692 0.04715 Eigenvalues --- 0.04755 0.04790 0.04898 0.04906 0.04939 Eigenvalues --- 0.05369 0.05622 0.05833 0.06154 0.06805 Eigenvalues --- 0.06820 0.07106 0.07266 0.07677 0.08156 Eigenvalues --- 0.08655 0.09640 0.09897 0.10392 0.11010 Eigenvalues --- 0.11542 0.11630 0.11954 0.11959 0.12112 Eigenvalues --- 0.12426 0.12946 0.13191 0.13342 0.13802 Eigenvalues --- 0.13981 0.14363 0.14404 0.14828 0.15154 Eigenvalues --- 0.17044 0.17613 0.18020 0.19369 0.19862 Eigenvalues --- 0.22411 0.24234 0.24455 0.24985 0.25938 Eigenvalues --- 0.27558 0.31675 0.32684 0.32746 0.32834 Eigenvalues --- 0.33018 0.33041 0.33106 0.33249 0.33327 Eigenvalues --- 0.33405 0.33759 0.33932 0.34015 0.34039 Eigenvalues --- 0.34178 0.34224 0.34249 0.34356 0.34683 Eigenvalues --- 0.34805 0.34817 0.35193 0.35241 0.35416 Eigenvalues --- 0.35499 0.36419 0.39023 0.39542 0.40613 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 D20 1 0.71203 -0.45134 -0.39543 0.11691 -0.11577 A70 D22 D26 A44 A18 1 -0.08469 0.08379 -0.08123 0.07740 0.07552 RFO step: Lambda0=8.287021937D-07 Lambda=-3.06232532D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07924448 RMS(Int)= 0.00273185 Iteration 2 RMS(Cart)= 0.00532357 RMS(Int)= 0.00052354 Iteration 3 RMS(Cart)= 0.00001892 RMS(Int)= 0.00052347 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00052347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85929 -0.00007 0.00000 -0.00132 -0.00115 2.85813 R2 2.89282 0.00049 0.00000 0.00218 0.00167 2.89450 R3 2.08277 0.00006 0.00000 0.00069 0.00069 2.08346 R4 2.07427 -0.00005 0.00000 0.00017 0.00017 2.07444 R5 2.72334 -0.00029 0.00000 0.00004 0.00004 2.72338 R6 2.05797 -0.00001 0.00000 -0.00004 -0.00004 2.05793 R7 4.44246 0.00006 0.00000 -0.00493 -0.00478 4.43768 R8 2.06655 -0.00003 0.00000 -0.00010 -0.00010 2.06645 R9 2.07156 0.00001 0.00000 -0.00014 -0.00014 2.07142 R10 2.39546 -0.00005 0.00000 0.00376 0.00376 2.39922 R11 2.07954 -0.00007 0.00000 -0.00002 -0.00002 2.07952 R12 2.89800 -0.00005 0.00000 0.00039 0.00039 2.89839 R13 2.07237 0.00014 0.00000 0.00043 0.00021 2.07257 R14 2.07962 0.00000 0.00000 -0.00014 -0.00014 2.07948 R15 2.07947 0.00001 0.00000 0.00013 0.00013 2.07960 R16 2.89907 -0.00003 0.00000 -0.00011 -0.00011 2.89896 R17 2.07762 0.00001 0.00000 0.00007 0.00007 2.07769 R18 2.89559 -0.00001 0.00000 -0.00006 -0.00006 2.89553 R19 2.07753 0.00001 0.00000 0.00005 0.00005 2.07758 R20 2.07342 0.00001 0.00000 0.00005 0.00005 2.07347 R21 2.07349 -0.00000 0.00000 -0.00007 -0.00007 2.07342 R22 2.07179 -0.00000 0.00000 0.00001 0.00001 2.07180 R23 5.39183 0.00027 0.00000 0.04473 0.04487 5.43670 R24 2.69568 -0.00024 0.00000 -0.00536 -0.00536 2.69032 R25 2.62089 0.00008 0.00000 0.00052 0.00052 2.62141 R26 2.93302 0.00005 0.00000 0.00045 0.00045 2.93347 R27 2.92770 -0.00010 0.00000 -0.00013 -0.00013 2.92757 R28 2.93320 0.00035 0.00000 0.00099 0.00099 2.93418 R29 2.07807 -0.00002 0.00000 -0.00023 -0.00023 2.07784 R30 2.07357 0.00012 0.00000 0.00016 0.00016 2.07373 R31 2.07388 -0.00027 0.00000 -0.00047 -0.00047 2.07341 R32 2.07405 -0.00006 0.00000 -0.00013 -0.00013 2.07391 R33 2.07785 0.00002 0.00000 0.00002 0.00002 2.07787 R34 2.07377 0.00020 0.00000 0.00028 0.00028 2.07405 R35 2.07425 -0.00014 0.00000 -0.00055 -0.00055 2.07370 R36 2.07313 0.00012 0.00000 0.00052 0.00052 2.07365 R37 2.07799 0.00002 0.00000 0.00010 0.00010 2.07809 A1 2.02062 0.00003 0.00000 0.01133 0.00925 2.02987 A2 1.81906 -0.00002 0.00000 -0.00751 -0.00734 1.81172 A3 1.91130 -0.00011 0.00000 -0.00087 0.00026 1.91155 A4 1.91656 0.00003 0.00000 -0.00502 -0.00372 1.91284 A5 1.93040 0.00006 0.00000 0.00191 0.00177 1.93217 A6 1.85611 -0.00000 0.00000 -0.00140 -0.00170 1.85441 A7 2.05154 0.00002 0.00000 -0.00146 -0.00144 2.05010 A8 1.98892 -0.00001 0.00000 -0.00275 -0.00289 1.98603 A9 1.80741 -0.00001 0.00000 0.00952 0.00919 1.81660 A10 2.00994 -0.00003 0.00000 -0.00306 -0.00300 2.00693 A11 1.93585 0.00006 0.00000 -0.00115 -0.00025 1.93560 A12 1.60183 -0.00001 0.00000 0.00172 0.00105 1.60287 A13 1.99817 0.00004 0.00000 -0.00172 -0.00173 1.99644 A14 1.98755 0.00013 0.00000 0.00265 0.00269 1.99023 A15 1.82318 -0.00035 0.00000 -0.00774 -0.00774 1.81544 A16 1.93256 -0.00006 0.00000 0.00031 0.00029 1.93285 A17 1.89893 0.00012 0.00000 0.00127 0.00125 1.90018 A18 1.80769 0.00012 0.00000 0.00545 0.00544 1.81314 A19 1.90383 0.00001 0.00000 -0.00066 -0.00068 1.90315 A20 1.97564 -0.00015 0.00000 -0.00464 -0.00307 1.97257 A21 1.89628 0.00016 0.00000 0.01017 0.00774 1.90402 A22 1.90560 0.00014 0.00000 0.00141 0.00084 1.90644 A23 1.86050 -0.00010 0.00000 -0.00419 -0.00330 1.85720 A24 1.91842 -0.00007 0.00000 -0.00209 -0.00155 1.91686 A25 1.91284 -0.00002 0.00000 -0.00088 -0.00088 1.91196 A26 1.90599 0.00002 0.00000 0.00127 0.00127 1.90726 A27 1.97874 -0.00000 0.00000 -0.00019 -0.00019 1.97854 A28 1.85079 -0.00000 0.00000 -0.00018 -0.00018 1.85062 A29 1.90611 0.00002 0.00000 -0.00014 -0.00014 1.90597 A30 1.90498 -0.00001 0.00000 0.00013 0.00013 1.90510 A31 1.90542 0.00000 0.00000 -0.00008 -0.00008 1.90534 A32 1.97717 0.00000 0.00000 0.00004 0.00004 1.97721 A33 1.90503 -0.00000 0.00000 0.00034 0.00034 1.90537 A34 1.90996 -0.00000 0.00000 0.00001 0.00001 1.90998 A35 1.85112 0.00000 0.00000 -0.00009 -0.00009 1.85103 A36 1.91089 -0.00001 0.00000 -0.00023 -0.00023 1.91066 A37 1.93994 0.00001 0.00000 -0.00019 -0.00019 1.93974 A38 1.93936 -0.00000 0.00000 0.00036 0.00036 1.93973 A39 1.94562 -0.00001 0.00000 -0.00016 -0.00016 1.94547 A40 1.87649 -0.00000 0.00000 0.00003 0.00003 1.87652 A41 1.87980 -0.00000 0.00000 -0.00012 -0.00012 1.87968 A42 1.87958 0.00000 0.00000 0.00008 0.00008 1.87967 A43 2.02270 -0.00024 0.00000 -0.03355 -0.03726 1.98543 A44 1.97758 -0.00030 0.00000 0.00111 0.00111 1.97869 A45 1.93828 0.00035 0.00000 0.00281 0.00281 1.94109 A46 1.89422 0.00002 0.00000 0.00012 0.00012 1.89434 A47 1.94939 -0.00037 0.00000 -0.00131 -0.00131 1.94808 A48 1.89606 -0.00062 0.00000 -0.00612 -0.00612 1.88994 A49 1.89583 0.00009 0.00000 0.00021 0.00022 1.89605 A50 1.88875 0.00052 0.00000 0.00416 0.00416 1.89291 A51 1.97446 -0.00004 0.00000 -0.00164 -0.00164 1.97282 A52 1.92281 0.00028 0.00000 0.00307 0.00307 1.92588 A53 1.91313 -0.00034 0.00000 -0.00171 -0.00171 1.91141 A54 1.88223 -0.00003 0.00000 0.00072 0.00072 1.88296 A55 1.88974 0.00005 0.00000 -0.00125 -0.00126 1.88849 A56 1.87868 0.00009 0.00000 0.00090 0.00091 1.87958 A57 1.91598 0.00001 0.00000 0.00146 0.00146 1.91744 A58 1.97054 0.00005 0.00000 0.00005 0.00005 1.97059 A59 1.91861 -0.00029 0.00000 -0.00308 -0.00308 1.91553 A60 1.88856 0.00004 0.00000 0.00067 0.00067 1.88924 A61 1.87831 0.00012 0.00000 0.00104 0.00105 1.87936 A62 1.88926 0.00008 0.00000 -0.00006 -0.00006 1.88920 A63 1.91179 0.00046 0.00000 0.00500 0.00500 1.91680 A64 1.92792 -0.00019 0.00000 -0.00279 -0.00279 1.92513 A65 1.97173 -0.00006 0.00000 -0.00061 -0.00061 1.97112 A66 1.88082 -0.00012 0.00000 -0.00087 -0.00087 1.87995 A67 1.88743 -0.00015 0.00000 -0.00051 -0.00052 1.88691 A68 1.88148 0.00006 0.00000 -0.00029 -0.00029 1.88118 A69 1.11308 0.00016 0.00000 0.02169 0.01973 1.13282 A70 3.09979 -0.00013 0.00000 -0.01104 -0.01103 3.08875 A71 3.31751 -0.00033 0.00000 -0.01175 -0.01175 3.30577 D1 -2.97895 -0.00008 0.00000 -0.02898 -0.02972 -3.00866 D2 -0.55027 -0.00014 0.00000 -0.03968 -0.04038 -0.59065 D3 1.16307 -0.00016 0.00000 -0.03397 -0.03565 1.12742 D4 -0.87221 -0.00003 0.00000 -0.03404 -0.03427 -0.90648 D5 1.55647 -0.00009 0.00000 -0.04474 -0.04494 1.51153 D6 -3.01338 -0.00011 0.00000 -0.03903 -0.04021 -3.05358 D7 1.10776 -0.00009 0.00000 -0.03974 -0.03972 1.06804 D8 -2.74674 -0.00014 0.00000 -0.05044 -0.05039 -2.79713 D9 -1.03340 -0.00017 0.00000 -0.04473 -0.04566 -1.07906 D10 1.07093 -0.00011 0.00000 -0.09457 -0.09518 0.97575 D11 -3.08698 -0.00001 0.00000 -0.09636 -0.09666 3.09955 D12 -0.95075 -0.00009 0.00000 -0.09480 -0.09513 -1.04588 D13 -0.98233 -0.00013 0.00000 -0.08866 -0.08903 -1.07136 D14 1.14295 -0.00004 0.00000 -0.09045 -0.09051 1.05244 D15 -3.00401 -0.00011 0.00000 -0.08889 -0.08898 -3.09300 D16 -3.02553 -0.00019 0.00000 -0.08504 -0.08577 -3.11129 D17 -0.90025 -0.00009 0.00000 -0.08682 -0.08724 -0.98750 D18 1.23597 -0.00017 0.00000 -0.08527 -0.08571 1.15026 D19 -3.12935 -0.00006 0.00000 -0.01069 -0.01080 -3.14015 D20 -0.88097 0.00001 0.00000 -0.00935 -0.00947 -0.89044 D21 1.07877 0.00001 0.00000 -0.00619 -0.00631 1.07246 D22 0.73353 -0.00001 0.00000 0.00000 -0.00007 0.73346 D23 2.98191 0.00006 0.00000 0.00134 0.00126 2.98318 D24 -1.34153 0.00005 0.00000 0.00451 0.00443 -1.33711 D25 -1.05521 -0.00001 0.00000 0.00009 0.00029 -1.05492 D26 1.19318 0.00006 0.00000 0.00143 0.00162 1.19480 D27 -3.13027 0.00005 0.00000 0.00459 0.00478 -3.12549 D28 -0.60754 0.00006 0.00000 0.06089 0.06107 -0.54648 D29 -2.82360 0.00001 0.00000 0.05707 0.05686 -2.76674 D30 1.40262 0.00004 0.00000 0.05993 0.05975 1.46237 D31 1.60403 -0.00011 0.00000 0.00851 0.00854 1.61257 D32 -0.58147 0.00011 0.00000 0.01948 0.01950 -0.56197 D33 -2.62525 -0.00001 0.00000 0.01146 0.01141 -2.61385 D34 -0.97259 -0.00003 0.00000 -0.00459 -0.00535 -0.97795 D35 1.04786 -0.00003 0.00000 -0.00458 -0.00534 1.04252 D36 -3.10719 -0.00003 0.00000 -0.00363 -0.00439 -3.11159 D37 1.15169 -0.00001 0.00000 -0.00754 -0.00769 1.14399 D38 -3.11104 -0.00001 0.00000 -0.00753 -0.00768 -3.11872 D39 -0.98291 -0.00001 0.00000 -0.00658 -0.00673 -0.98964 D40 -3.09645 -0.00009 0.00000 -0.01298 -0.01207 -3.10851 D41 -1.07599 -0.00009 0.00000 -0.01297 -0.01206 -1.08805 D42 1.05214 -0.00009 0.00000 -0.01201 -0.01111 1.04103 D43 0.24170 0.00012 0.00000 0.13292 0.13157 0.37327 D44 -1.80780 0.00008 0.00000 0.13074 0.13019 -1.67761 D45 2.41224 0.00000 0.00000 0.13257 0.13189 2.54413 D46 1.03197 -0.00003 0.00000 -0.00886 -0.00886 1.02311 D47 -3.11817 -0.00003 0.00000 -0.00887 -0.00887 -3.12704 D48 -0.98422 -0.00004 0.00000 -0.00889 -0.00889 -0.99311 D49 -1.10637 -0.00001 0.00000 -0.00748 -0.00748 -1.11385 D50 1.02668 -0.00001 0.00000 -0.00750 -0.00750 1.01918 D51 -3.12255 -0.00002 0.00000 -0.00752 -0.00752 -3.13007 D52 -3.12253 -0.00002 0.00000 -0.00727 -0.00727 -3.12979 D53 -0.98948 -0.00001 0.00000 -0.00728 -0.00728 -0.99676 D54 1.14447 -0.00002 0.00000 -0.00730 -0.00730 1.13717 D55 -1.06076 0.00004 0.00000 0.01844 0.01844 -1.04232 D56 1.02827 0.00005 0.00000 0.01858 0.01858 1.04686 D57 3.12502 0.00005 0.00000 0.01883 0.01883 -3.13934 D58 1.06976 0.00005 0.00000 0.01837 0.01837 1.08813 D59 -3.12440 0.00005 0.00000 0.01852 0.01852 -3.10588 D60 -1.02765 0.00005 0.00000 0.01877 0.01877 -1.00889 D61 3.09175 0.00004 0.00000 0.01814 0.01814 3.10989 D62 -1.10241 0.00005 0.00000 0.01829 0.01829 -1.08412 D63 0.99433 0.00005 0.00000 0.01853 0.01853 1.01287 D64 0.24901 -0.00019 0.00000 -0.13186 -0.12991 0.11910 D65 1.08032 0.00019 0.00000 0.00485 0.00485 1.08517 D66 -3.11977 -0.00035 0.00000 -0.00091 -0.00091 -3.12068 D67 -1.03897 0.00009 0.00000 0.00351 0.00351 -1.03546 D68 3.04612 0.00005 0.00000 0.03147 0.03147 3.07759 D69 -1.12892 0.00019 0.00000 0.03348 0.03347 -1.09545 D70 0.93527 0.00025 0.00000 0.03539 0.03538 0.97065 D71 0.96413 0.00021 0.00000 0.03349 0.03350 0.99762 D72 3.07227 0.00034 0.00000 0.03550 0.03550 3.10777 D73 -1.14673 0.00041 0.00000 0.03741 0.03741 -1.10932 D74 -1.08669 -0.00013 0.00000 0.03181 0.03181 -1.05488 D75 1.02145 0.00001 0.00000 0.03382 0.03382 1.05527 D76 3.08564 0.00007 0.00000 0.03573 0.03573 3.12137 D77 1.03639 -0.00014 0.00000 -0.00414 -0.00415 1.03225 D78 -3.13805 -0.00006 0.00000 -0.00222 -0.00222 -3.14027 D79 -1.02656 -0.00013 0.00000 -0.00445 -0.00445 -1.03101 D80 -3.13741 -0.00008 0.00000 -0.00430 -0.00430 3.14148 D81 -1.02867 0.00001 0.00000 -0.00238 -0.00237 -1.03104 D82 1.08282 -0.00006 0.00000 -0.00460 -0.00460 1.07823 D83 -1.08209 -0.00002 0.00000 -0.00510 -0.00510 -1.08719 D84 1.02665 0.00007 0.00000 -0.00318 -0.00318 1.02347 D85 3.13815 -0.00000 0.00000 -0.00541 -0.00541 3.13274 D86 -0.99498 0.00006 0.00000 -0.00355 -0.00355 -0.99853 D87 1.07411 0.00008 0.00000 -0.00322 -0.00322 1.07088 D88 -3.10011 -0.00002 0.00000 -0.00601 -0.00601 -3.10612 D89 -3.13866 -0.00019 0.00000 -0.00638 -0.00638 3.13815 D90 -1.06958 -0.00017 0.00000 -0.00605 -0.00605 -1.07563 D91 1.03939 -0.00028 0.00000 -0.00884 -0.00883 1.03055 D92 1.08905 0.00020 0.00000 -0.00152 -0.00152 1.08753 D93 -3.12505 0.00022 0.00000 -0.00119 -0.00119 -3.12624 D94 -1.01608 0.00012 0.00000 -0.00398 -0.00398 -1.02006 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.350179 0.001800 NO RMS Displacement 0.078226 0.001200 NO Predicted change in Energy=-1.813663D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073652 -0.308359 0.178650 2 6 0 0.220049 -0.110308 1.670921 3 6 0 1.544077 0.141662 2.181187 4 1 0 1.592196 0.275673 3.265394 5 1 0 2.296854 -0.580970 1.845517 6 1 0 -0.566879 0.499383 2.112462 7 6 0 -1.358635 -0.393900 -0.357396 8 1 0 -1.909836 0.509135 -0.054633 9 6 0 -1.420478 -0.535659 -1.883341 10 1 0 -0.878279 0.298869 -2.352912 11 1 0 -0.889502 -1.451145 -2.185000 12 6 0 -2.852141 -0.579957 -2.432640 13 1 0 -3.379065 0.340100 -2.141663 14 6 0 -2.912031 -0.741972 -3.955121 15 1 0 -2.403078 0.087668 -4.461666 16 1 0 -2.424767 -1.672058 -4.273525 17 1 0 -3.947149 -0.767752 -4.315457 18 1 0 -3.396880 -1.406542 -1.954403 19 1 0 -1.868805 -1.241570 0.115956 20 1 0 0.578604 0.570961 -0.254206 21 1 0 0.658125 -1.183248 -0.134406 22 1 0 1.889682 1.225604 1.617675 23 8 0 2.358863 2.303544 0.814733 24 6 0 2.127592 3.550167 1.377532 25 6 0 2.877684 3.704855 2.727771 26 1 0 2.767020 4.705800 3.169200 27 1 0 2.507147 2.972454 3.456138 28 1 0 3.947419 3.513180 2.576864 29 6 0 2.651244 4.635114 0.403512 30 1 0 2.136785 4.548971 -0.562069 31 1 0 2.504199 5.656967 0.781972 32 1 0 3.723740 4.486138 0.224218 33 6 0 0.613815 3.796449 1.619832 34 1 0 0.064430 3.695163 0.675318 35 1 0 0.214229 3.051963 2.319977 36 1 0 0.402565 4.793430 2.032980 37 35 0 -0.675843 -2.072879 2.598448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512459 0.000000 3 C 2.524842 1.441149 0.000000 4 H 3.489278 2.138718 1.093517 0.000000 5 H 2.792023 2.136615 1.096149 1.801786 0.000000 6 H 2.191428 1.089007 2.142154 2.457825 3.072358 7 C 1.531701 2.585873 3.893196 4.720206 4.272051 8 H 2.157994 2.810277 4.130792 4.831285 4.742904 9 C 2.556540 3.937643 5.076194 6.020294 5.265453 10 H 2.771949 4.191060 5.143013 6.137520 5.336890 11 H 2.796509 4.230493 5.246230 6.232778 5.211058 12 C 3.931013 5.147634 6.413647 7.276801 6.694384 13 H 4.210178 5.262346 6.554674 7.345329 6.997287 14 C 5.117653 6.470029 7.634919 8.570852 7.797807 15 H 5.274804 6.672976 7.727254 8.700863 7.894111 16 H 5.284281 6.691080 7.791316 8.761561 7.805565 17 H 6.047717 7.323558 8.554940 9.446819 8.773828 18 H 4.219064 5.282553 6.626696 7.413974 6.894893 19 H 2.155910 2.839186 4.222117 4.919300 4.558561 20 H 1.102518 2.073356 2.654728 3.674528 2.947569 21 H 1.097745 2.145301 2.811098 3.815702 2.639747 22 H 2.778813 2.138965 1.269614 1.925057 1.865854 23 O 3.528290 3.336805 2.684178 3.271969 3.063786 24 C 4.532573 4.138101 3.550248 3.817458 4.161004 25 C 5.519647 4.768168 3.843645 3.701460 4.414072 26 H 6.429574 5.650381 4.827330 4.584266 5.470204 27 H 5.237133 4.233349 3.250598 2.854146 3.907064 28 H 5.946567 5.276711 4.159296 4.062339 4.474517 29 C 5.579648 5.480517 4.957525 5.321342 5.423329 30 H 5.329056 5.510808 5.225049 5.762563 5.669073 31 H 6.469673 6.266501 5.770462 5.996454 6.331349 32 H 6.025979 5.957862 5.239765 5.614290 5.508194 33 C 4.383860 3.926883 3.812870 4.007614 4.695248 34 H 4.034223 3.936631 4.133325 4.553623 4.963708 35 H 3.987080 3.228199 3.202751 3.240432 4.214338 36 H 5.438288 4.920473 4.792074 4.831584 5.701549 37 Br 3.087183 2.348321 3.163280 3.332343 3.410223 6 7 8 9 10 6 H 0.000000 7 C 2.743179 0.000000 8 H 2.549496 1.100436 0.000000 9 C 4.215019 1.533763 2.162230 0.000000 10 H 4.480708 2.166277 2.527926 1.100415 0.000000 11 H 4.730414 2.162866 3.069567 1.100476 1.758087 12 C 5.200514 2.563555 2.780104 1.534063 2.162134 13 H 5.102092 2.793654 2.557910 2.160960 2.510031 14 C 6.622406 3.934186 4.217045 2.561165 2.790442 15 H 6.838150 4.262370 4.454533 2.828745 2.610835 16 H 6.996265 4.255160 4.777217 2.830720 3.156728 17 H 7.372245 4.744093 4.892414 3.514701 3.795685 18 H 5.308563 2.780344 3.080623 2.160938 3.067668 19 H 2.951603 1.096759 1.759475 2.167141 3.073989 20 H 2.630280 2.166680 2.497196 2.806246 2.569263 21 H 3.062727 2.177181 3.076515 2.792622 3.078795 22 H 2.609004 4.132222 4.212633 5.129943 4.928084 23 O 3.674107 4.740241 4.711422 5.442802 4.952957 24 C 4.136131 5.542510 5.253551 6.317916 5.789854 25 C 4.745384 6.653153 6.393336 7.597270 7.177837 26 H 5.470423 7.447473 7.062442 8.398584 7.950030 27 H 4.167875 6.389026 6.156557 7.499542 7.235622 28 H 5.447708 7.213138 7.089181 8.068509 7.610640 29 C 5.511905 6.476812 6.167418 6.967460 6.233653 30 H 5.555365 6.057378 5.740462 6.344552 5.510090 31 H 6.148366 7.268606 6.832554 7.801000 7.069502 32 H 6.153787 7.069907 6.901557 7.491543 6.734493 33 C 3.536576 5.035773 4.469796 5.931081 5.499282 34 H 3.560470 4.451073 3.818551 5.162513 4.646901 35 H 2.677473 4.638556 4.076322 5.762914 5.532539 36 H 4.402838 5.976966 5.297218 6.860047 6.409188 37 Br 2.620035 3.467303 3.902355 4.796245 5.493828 11 12 13 14 15 11 H 0.000000 12 C 2.161538 0.000000 13 H 3.067305 1.099464 0.000000 14 C 2.779726 1.532248 2.162783 0.000000 15 H 3.137207 2.182734 2.529562 1.097235 0.000000 16 H 2.601495 2.182703 3.082904 1.097208 1.769888 17 H 3.788810 2.186164 2.505082 1.096347 1.771236 18 H 2.518354 1.099406 1.756741 2.163239 3.083289 19 H 2.509453 2.810698 3.143153 4.232208 4.796556 20 H 3.157881 4.223766 4.390779 5.254055 5.179451 21 H 2.582993 4.238845 4.759051 5.247723 5.450813 22 H 5.417488 6.492302 6.532720 7.614713 7.528683 23 O 5.800686 6.783404 6.746793 7.733628 7.444903 24 C 6.841608 7.508200 7.280971 8.500438 8.161623 25 C 8.056757 8.821584 8.612774 9.897278 9.625928 26 H 8.941229 9.533877 9.221658 10.615357 10.309567 27 H 7.932710 8.718904 8.538862 9.904100 9.753149 28 H 8.409260 9.385249 9.274174 10.383891 10.079873 29 C 7.501987 8.094935 7.828773 8.880358 8.360346 30 H 6.913299 7.395561 7.115779 8.062098 7.464612 31 H 8.416969 8.827419 8.451598 9.629227 9.088135 32 H 7.895420 8.715872 8.557854 9.425150 8.879298 33 C 6.653867 6.898428 6.483694 8.006807 7.735717 34 H 5.964553 6.036758 5.572207 7.070251 6.744718 35 H 6.464597 6.721669 6.338154 7.971468 7.850351 36 H 7.645620 7.707669 7.180566 8.802533 8.496838 37 Br 4.828414 5.681280 5.966451 7.051320 7.582646 16 17 18 19 20 16 H 0.000000 17 H 1.771208 0.000000 18 H 2.528603 2.507076 0.000000 19 H 4.445443 4.917463 2.578491 0.000000 20 H 5.496025 6.226424 4.754541 3.067915 0.000000 21 H 5.184155 6.233969 4.450316 2.539972 1.760093 22 H 7.856026 8.558278 6.901859 4.740077 2.377272 23 O 8.036099 8.690081 7.386570 5.561412 2.704403 24 C 8.940360 9.378541 8.135756 6.365807 3.733309 25 C 10.297831 10.779129 9.349828 7.336065 4.898903 26 H 11.091703 11.448141 10.079965 8.135379 5.797048 27 H 10.278276 10.772408 9.127271 6.932804 4.822146 28 H 10.696694 11.320542 9.933517 7.905199 5.293441 29 C 9.349918 9.746714 8.867985 7.419497 4.609313 30 H 8.560599 8.908969 8.247919 7.073531 4.283371 31 H 10.176805 10.434591 9.602272 8.194910 5.536157 32 H 9.795774 10.346717 9.495961 8.005930 5.044737 33 C 8.594719 8.767097 7.478765 5.814351 3.730553 34 H 7.713249 7.805012 6.702499 5.331193 3.299853 35 H 8.529651 8.714143 7.154627 5.256536 3.593683 36 H 9.464055 9.494705 8.293048 6.727208 4.805357 37 Br 7.102353 7.759310 5.345699 2.876978 4.086706 21 22 23 24 25 21 H 0.000000 22 H 3.223211 0.000000 23 O 3.993882 1.423658 0.000000 24 C 5.181748 2.349014 1.387191 0.000000 25 C 6.083753 2.890527 2.427460 1.552325 0.000000 26 H 7.074047 3.910079 3.388354 2.225855 1.099544 27 H 5.794890 2.610114 2.728818 2.190529 1.097372 28 H 6.342466 3.222938 2.663049 2.179802 1.097199 29 C 6.173752 3.698503 2.385541 1.549204 2.513730 30 H 5.935290 3.982100 2.643264 2.181684 3.476279 31 H 7.143968 4.551155 3.356730 2.221515 2.781433 32 H 6.455118 3.992064 2.641082 2.180336 2.755721 33 C 5.279839 2.870032 2.433545 1.552702 2.522107 34 H 4.980665 3.212212 2.687092 2.184208 3.482393 35 H 4.915084 2.576035 2.724948 2.190289 2.772463 36 H 6.362669 3.887593 3.392751 2.225092 2.791764 37 Br 3.168503 4.292298 5.616419 6.400666 6.784282 26 27 28 29 30 26 H 0.000000 27 H 1.776050 0.000000 28 H 1.779479 1.771973 0.000000 29 C 2.769012 3.479040 2.768079 0.000000 30 H 3.787369 4.332270 3.768840 1.097468 0.000000 31 H 2.583148 3.789166 3.146480 1.099562 1.780195 32 H 3.104269 3.770496 2.555704 1.097538 1.772180 33 C 2.804239 2.763276 3.479808 2.516726 2.765216 34 H 3.813769 3.771225 4.327424 2.765681 2.560228 35 H 3.158021 2.560206 3.770333 3.481126 3.774048 36 H 2.624752 3.125796 3.807997 2.781508 3.130744 37 Br 7.624274 6.026810 7.251142 7.802847 7.858031 31 32 33 34 35 31 H 0.000000 32 H 1.780228 0.000000 33 C 2.781563 3.477793 0.000000 34 H 3.132495 3.770900 1.097356 0.000000 35 H 3.794135 4.331943 1.097328 1.772300 0.000000 36 H 2.593759 3.794240 1.099677 1.778699 1.774977 37 Br 8.553524 8.247060 6.088507 6.125092 5.209010 36 37 36 H 0.000000 37 Br 6.973444 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.745275 0.146652 -0.614234 2 6 0 0.007270 -1.027797 -0.029529 3 6 0 1.168444 -1.495218 -0.743744 4 1 0 1.672838 -2.346261 -0.277815 5 1 0 0.991209 -1.684486 -1.808784 6 1 0 0.120205 -0.982411 1.052654 7 6 0 -1.862244 0.736369 0.252207 8 1 0 -1.445502 1.021857 1.229848 9 6 0 -2.535119 1.957838 -0.386294 10 1 0 -1.774842 2.720306 -0.613306 11 1 0 -2.972627 1.667495 -1.353422 12 6 0 -3.626897 2.580164 0.493525 13 1 0 -3.187408 2.881389 1.455259 14 6 0 -4.311841 3.787899 -0.154560 15 1 0 -3.588151 4.583240 -0.372797 16 1 0 -4.792135 3.509628 -1.101000 17 1 0 -5.083867 4.210047 0.499463 18 1 0 -4.380008 1.814849 0.729767 19 1 0 -2.611168 -0.040213 0.449474 20 1 0 0.037264 0.906232 -0.776149 21 1 0 -1.125350 -0.119703 -1.609041 22 1 0 1.954781 -0.498442 -0.738157 23 8 0 2.727931 0.681520 -0.929809 24 6 0 3.675008 0.886108 0.062908 25 6 0 4.712822 -0.267835 0.095615 26 1 0 5.515076 -0.104279 0.829533 27 1 0 4.220129 -1.217226 0.340843 28 1 0 5.171579 -0.376409 -0.895141 29 6 0 4.426297 2.207149 -0.237842 30 1 0 3.714920 3.042330 -0.267030 31 1 0 5.199386 2.439362 0.508782 32 1 0 4.907284 2.144441 -1.222376 33 6 0 3.018064 1.002477 1.464967 34 1 0 2.282076 1.816425 1.464699 35 1 0 2.489253 0.074289 1.715875 36 1 0 3.746613 1.200612 2.264497 37 35 0 -1.612691 -2.719945 0.134705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4222526 0.2521359 0.1671533 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.9303572923 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 -0.002502 0.000840 0.002754 Ang= -0.44 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21434787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 669. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1808 932. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2040 437. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -3080.64484477 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0068 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 -0.000069773 -0.000119528 -0.000083330 2 6 -0.000187582 -0.000059483 -0.000059263 3 6 0.000020400 0.000072070 -0.000058062 4 1 0.000096621 0.000005326 0.000024729 5 1 -0.000018908 0.000008025 -0.000064592 6 1 -0.000007805 0.000019944 -0.000010660 7 6 0.000063044 -0.000049915 0.000169492 8 1 0.000058186 0.000065495 -0.000020366 9 6 0.000030807 0.000051397 0.000030752 10 1 -0.000047727 0.000022050 -0.000017163 11 1 0.000056070 0.000027033 0.000008365 12 6 -0.000025816 -0.000037912 -0.000012063 13 1 -0.000005121 -0.000018950 0.000009648 14 6 -0.000005658 0.000021791 -0.000004879 15 1 0.000005759 -0.000002093 0.000003433 16 1 0.000007934 -0.000003577 -0.000004233 17 1 0.000001284 -0.000000990 -0.000005699 18 1 0.000015563 -0.000017409 -0.000019480 19 1 0.000138317 -0.000047565 -0.000006801 20 1 -0.000012947 -0.000044753 -0.000058365 21 1 -0.000037195 -0.000041830 -0.000020204 22 1 0.000001122 -0.000055225 0.000175230 23 8 0.000010326 0.000212468 0.000018871 24 6 -0.000180804 0.000016599 -0.000045758 25 6 0.000077302 -0.000200096 0.000040129 26 1 -0.000030446 0.000004262 0.000013989 27 1 -0.000003621 -0.000064299 -0.000069819 28 1 0.000086915 0.000118145 -0.000025495 29 6 -0.000054811 -0.000051477 0.000003015 30 1 0.000008666 -0.000047722 0.000002020 31 1 -0.000037614 0.000018595 -0.000005599 32 1 -0.000006555 -0.000002727 0.000041958 33 6 0.000048746 0.000127412 0.000205386 34 1 0.000075386 -0.000077731 -0.000070643 35 1 0.000005515 0.000085139 0.000025685 36 1 -0.000025613 -0.000002050 -0.000016323 37 35 -0.000049968 0.000069582 -0.000093902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212468 RMS 0.000066490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330394 RMS 0.000070791 Search for a saddle point. Step number 58 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 17 18 19 20 21 23 24 25 28 29 30 31 32 34 35 36 37 38 40 41 42 43 44 46 47 48 50 51 52 53 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03877 0.00064 0.00157 0.00260 0.00292 Eigenvalues --- 0.00311 0.00375 0.00429 0.00461 0.00641 Eigenvalues --- 0.00861 0.01224 0.01452 0.01731 0.02502 Eigenvalues --- 0.02948 0.03342 0.03424 0.03741 0.03995 Eigenvalues --- 0.04203 0.04262 0.04343 0.04366 0.04430 Eigenvalues --- 0.04516 0.04550 0.04568 0.04691 0.04714 Eigenvalues --- 0.04752 0.04790 0.04898 0.04906 0.04939 Eigenvalues --- 0.05366 0.05623 0.05811 0.06141 0.06771 Eigenvalues --- 0.06811 0.07106 0.07273 0.07661 0.08147 Eigenvalues --- 0.08677 0.09640 0.09933 0.10412 0.10978 Eigenvalues --- 0.11529 0.11644 0.11951 0.11956 0.12131 Eigenvalues --- 0.12433 0.12970 0.13214 0.13344 0.13802 Eigenvalues --- 0.13986 0.14357 0.14408 0.14835 0.15154 Eigenvalues --- 0.17044 0.17616 0.18026 0.19331 0.19905 Eigenvalues --- 0.22413 0.24221 0.24438 0.24984 0.25935 Eigenvalues --- 0.27523 0.31672 0.32625 0.32746 0.32834 Eigenvalues --- 0.33015 0.33041 0.33106 0.33247 0.33326 Eigenvalues --- 0.33406 0.33758 0.33932 0.34015 0.34037 Eigenvalues --- 0.34180 0.34223 0.34249 0.34356 0.34683 Eigenvalues --- 0.34804 0.34816 0.35193 0.35240 0.35416 Eigenvalues --- 0.35499 0.36417 0.39023 0.39540 0.40650 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71206 -0.45270 -0.39524 -0.11714 0.11685 D22 A70 D26 A44 A18 1 0.08393 -0.08198 -0.07923 0.07662 0.07498 RFO step: Lambda0=2.283355130D-07 Lambda=-9.89726326D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10386078 RMS(Int)= 0.00291046 Iteration 2 RMS(Cart)= 0.00521034 RMS(Int)= 0.00014084 Iteration 3 RMS(Cart)= 0.00001001 RMS(Int)= 0.00014073 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85813 0.00007 0.00000 -0.00064 -0.00065 2.85748 R2 2.89450 -0.00020 0.00000 -0.00144 -0.00157 2.89293 R3 2.08346 -0.00002 0.00000 0.00041 0.00041 2.08386 R4 2.07444 0.00002 0.00000 0.00023 0.00023 2.07466 R5 2.72338 0.00020 0.00000 -0.00044 -0.00044 2.72294 R6 2.05793 0.00002 0.00000 -0.00016 -0.00016 2.05776 R7 4.43768 -0.00003 0.00000 0.00569 0.00579 4.44348 R8 2.06645 0.00003 0.00000 0.00011 0.00011 2.06655 R9 2.07142 -0.00001 0.00000 -0.00010 -0.00010 2.07132 R10 2.39922 -0.00002 0.00000 0.00242 0.00242 2.40164 R11 2.07952 0.00002 0.00000 0.00011 0.00011 2.07963 R12 2.89839 -0.00002 0.00000 0.00008 0.00008 2.89847 R13 2.07257 -0.00006 0.00000 -0.00044 -0.00055 2.07202 R14 2.07948 -0.00000 0.00000 -0.00010 -0.00010 2.07938 R15 2.07960 0.00000 0.00000 0.00011 0.00011 2.07971 R16 2.89896 0.00002 0.00000 0.00017 0.00017 2.89913 R17 2.07769 -0.00001 0.00000 0.00003 0.00003 2.07771 R18 2.89553 0.00000 0.00000 -0.00000 -0.00000 2.89553 R19 2.07758 -0.00000 0.00000 -0.00005 -0.00005 2.07752 R20 2.07347 -0.00001 0.00000 -0.00003 -0.00003 2.07344 R21 2.07342 0.00001 0.00000 0.00004 0.00004 2.07347 R22 2.07180 0.00000 0.00000 0.00001 0.00001 2.07181 R23 5.43670 -0.00011 0.00000 -0.00244 -0.00241 5.43429 R24 2.69032 0.00010 0.00000 -0.00533 -0.00533 2.68500 R25 2.62141 -0.00008 0.00000 0.00003 0.00003 2.62144 R26 2.93347 0.00001 0.00000 0.00006 0.00006 2.93353 R27 2.92757 -0.00010 0.00000 0.00001 0.00001 2.92758 R28 2.93418 -0.00008 0.00000 -0.00081 -0.00081 2.93337 R29 2.07784 0.00001 0.00000 0.00028 0.00028 2.07811 R30 2.07373 -0.00001 0.00000 0.00014 0.00014 2.07387 R31 2.07341 0.00007 0.00000 0.00040 0.00040 2.07380 R32 2.07391 0.00000 0.00000 -0.00000 -0.00000 2.07391 R33 2.07787 0.00001 0.00000 0.00001 0.00001 2.07789 R34 2.07405 -0.00000 0.00000 -0.00003 -0.00003 2.07402 R35 2.07370 0.00003 0.00000 0.00038 0.00038 2.07409 R36 2.07365 -0.00005 0.00000 -0.00032 -0.00032 2.07333 R37 2.07809 -0.00000 0.00000 -0.00038 -0.00038 2.07771 A1 2.02987 0.00001 0.00000 0.00295 0.00241 2.03228 A2 1.81172 0.00004 0.00000 -0.00408 -0.00393 1.80779 A3 1.91155 0.00002 0.00000 0.00075 0.00095 1.91250 A4 1.91284 -0.00001 0.00000 0.00094 0.00121 1.91406 A5 1.93217 -0.00005 0.00000 -0.00076 -0.00073 1.93144 A6 1.85441 0.00000 0.00000 -0.00021 -0.00029 1.85412 A7 2.05010 -0.00007 0.00000 -0.00191 -0.00183 2.04827 A8 1.98603 0.00004 0.00000 0.00016 0.00015 1.98618 A9 1.81660 -0.00002 0.00000 0.00205 0.00180 1.81841 A10 2.00693 0.00006 0.00000 0.00133 0.00131 2.00824 A11 1.93560 0.00000 0.00000 0.00029 0.00055 1.93616 A12 1.60287 -0.00002 0.00000 -0.00164 -0.00173 1.60114 A13 1.99644 0.00017 0.00000 0.00279 0.00279 1.99923 A14 1.99023 -0.00024 0.00000 -0.00093 -0.00092 1.98931 A15 1.81544 0.00030 0.00000 -0.00378 -0.00378 1.81166 A16 1.93285 0.00001 0.00000 0.00080 0.00080 1.93364 A17 1.90018 -0.00024 0.00000 -0.00057 -0.00057 1.89961 A18 1.81314 -0.00001 0.00000 0.00119 0.00118 1.81432 A19 1.90315 0.00003 0.00000 0.00072 0.00077 1.90392 A20 1.97257 -0.00007 0.00000 -0.00085 -0.00050 1.97207 A21 1.90402 0.00000 0.00000 -0.00149 -0.00218 1.90184 A22 1.90644 0.00001 0.00000 -0.00031 -0.00046 1.90598 A23 1.85720 0.00002 0.00000 0.00088 0.00103 1.85823 A24 1.91686 0.00001 0.00000 0.00115 0.00143 1.91830 A25 1.91196 -0.00001 0.00000 -0.00019 -0.00019 1.91178 A26 1.90726 -0.00004 0.00000 0.00040 0.00040 1.90766 A27 1.97854 0.00007 0.00000 0.00014 0.00014 1.97868 A28 1.85062 0.00001 0.00000 -0.00017 -0.00017 1.85044 A29 1.90597 -0.00002 0.00000 0.00027 0.00027 1.90624 A30 1.90510 -0.00003 0.00000 -0.00047 -0.00047 1.90463 A31 1.90534 0.00001 0.00000 0.00014 0.00014 1.90548 A32 1.97721 -0.00003 0.00000 -0.00010 -0.00010 1.97710 A33 1.90537 0.00001 0.00000 -0.00012 -0.00012 1.90525 A34 1.90998 0.00002 0.00000 0.00008 0.00008 1.91006 A35 1.85103 -0.00000 0.00000 0.00004 0.00004 1.85107 A36 1.91066 0.00000 0.00000 -0.00003 -0.00003 1.91063 A37 1.93974 -0.00000 0.00000 -0.00006 -0.00006 1.93968 A38 1.93973 -0.00001 0.00000 -0.00001 -0.00001 1.93972 A39 1.94547 0.00001 0.00000 0.00008 0.00008 1.94555 A40 1.87652 0.00000 0.00000 -0.00007 -0.00007 1.87645 A41 1.87968 0.00000 0.00000 0.00011 0.00011 1.87979 A42 1.87967 -0.00000 0.00000 -0.00005 -0.00005 1.87962 A43 1.98543 0.00002 0.00000 -0.01295 -0.01418 1.97125 A44 1.97869 0.00018 0.00000 0.00569 0.00569 1.98437 A45 1.94109 -0.00012 0.00000 -0.00467 -0.00467 1.93642 A46 1.89434 -0.00006 0.00000 -0.00039 -0.00039 1.89395 A47 1.94808 0.00014 0.00000 0.00357 0.00357 1.95165 A48 1.88994 0.00009 0.00000 0.00184 0.00184 1.89179 A49 1.89605 0.00002 0.00000 0.00076 0.00076 1.89681 A50 1.89291 -0.00008 0.00000 -0.00107 -0.00107 1.89183 A51 1.97282 -0.00001 0.00000 0.00133 0.00133 1.97415 A52 1.92588 -0.00009 0.00000 -0.00303 -0.00303 1.92284 A53 1.91141 0.00002 0.00000 0.00109 0.00109 1.91250 A54 1.88296 0.00006 0.00000 0.00081 0.00081 1.88376 A55 1.88849 -0.00003 0.00000 -0.00056 -0.00056 1.88793 A56 1.87958 0.00005 0.00000 0.00036 0.00036 1.87994 A57 1.91744 -0.00004 0.00000 -0.00081 -0.00081 1.91663 A58 1.97059 0.00003 0.00000 0.00005 0.00005 1.97064 A59 1.91553 -0.00005 0.00000 0.00051 0.00051 1.91605 A60 1.88924 0.00002 0.00000 0.00025 0.00025 1.88948 A61 1.87936 0.00002 0.00000 0.00018 0.00018 1.87954 A62 1.88920 0.00002 0.00000 -0.00016 -0.00016 1.88903 A63 1.91680 -0.00019 0.00000 -0.00151 -0.00151 1.91529 A64 1.92513 0.00007 0.00000 0.00256 0.00256 1.92770 A65 1.97112 0.00005 0.00000 -0.00148 -0.00148 1.96964 A66 1.87995 0.00006 0.00000 0.00051 0.00051 1.88045 A67 1.88691 0.00007 0.00000 0.00021 0.00020 1.88711 A68 1.88118 -0.00004 0.00000 -0.00022 -0.00022 1.88097 A69 1.13282 -0.00001 0.00000 0.01007 0.00955 1.14236 A70 3.08875 -0.00005 0.00000 -0.01472 -0.01472 3.07403 A71 3.30577 -0.00008 0.00000 -0.00259 -0.00259 3.30318 D1 -3.00866 -0.00007 0.00000 -0.02342 -0.02360 -3.03226 D2 -0.59065 0.00000 0.00000 -0.02336 -0.02351 -0.61416 D3 1.12742 -0.00001 0.00000 -0.02419 -0.02456 1.10286 D4 -0.90648 -0.00005 0.00000 -0.02348 -0.02352 -0.93000 D5 1.51153 0.00002 0.00000 -0.02342 -0.02342 1.48810 D6 -3.05358 0.00000 0.00000 -0.02424 -0.02448 -3.07806 D7 1.06804 -0.00002 0.00000 -0.02541 -0.02538 1.04266 D8 -2.79713 0.00005 0.00000 -0.02535 -0.02528 -2.82242 D9 -1.07906 0.00003 0.00000 -0.02617 -0.02634 -1.10540 D10 0.97575 0.00002 0.00000 -0.04926 -0.04929 0.92646 D11 3.09955 0.00001 0.00000 -0.04971 -0.04966 3.04989 D12 -1.04588 -0.00002 0.00000 -0.04989 -0.04974 -1.09562 D13 -1.07136 -0.00002 0.00000 -0.04660 -0.04668 -1.11804 D14 1.05244 -0.00003 0.00000 -0.04705 -0.04705 1.00538 D15 -3.09300 -0.00007 0.00000 -0.04723 -0.04713 -3.14013 D16 -3.11129 0.00001 0.00000 -0.04646 -0.04663 3.12526 D17 -0.98750 0.00000 0.00000 -0.04691 -0.04700 -1.03450 D18 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-0.01377 1.12340 D55 -1.04232 0.00000 0.00000 -0.00165 -0.00165 -1.04397 D56 1.04686 -0.00000 0.00000 -0.00179 -0.00179 1.04507 D57 -3.13934 -0.00001 0.00000 -0.00180 -0.00180 -3.14114 D58 1.08813 0.00001 0.00000 -0.00149 -0.00149 1.08664 D59 -3.10588 0.00000 0.00000 -0.00163 -0.00163 -3.10751 D60 -1.00889 -0.00000 0.00000 -0.00164 -0.00164 -1.01052 D61 3.10989 0.00001 0.00000 -0.00141 -0.00141 3.10848 D62 -1.08412 0.00001 0.00000 -0.00155 -0.00155 -1.08567 D63 1.01287 0.00000 0.00000 -0.00156 -0.00156 1.01131 D64 0.11910 -0.00002 0.00000 -0.07101 -0.07063 0.04847 D65 1.08517 0.00014 0.00000 0.08584 0.08583 1.17100 D66 -3.12068 0.00014 0.00000 0.08506 0.08506 -3.03562 D67 -1.03546 0.00009 0.00000 0.08566 0.08566 -0.94980 D68 3.07759 -0.00003 0.00000 0.01224 0.01224 3.08984 D69 -1.09545 -0.00003 0.00000 0.01202 0.01202 -1.08342 D70 0.97065 -0.00001 0.00000 0.01130 0.01130 0.98195 D71 0.99762 0.00005 0.00000 0.01434 0.01434 1.01196 D72 3.10777 0.00006 0.00000 0.01412 0.01412 3.12189 D73 -1.10932 0.00008 0.00000 0.01339 0.01340 -1.09592 D74 -1.05488 0.00009 0.00000 0.01418 0.01418 -1.04070 D75 1.05527 0.00009 0.00000 0.01396 0.01396 1.06923 D76 3.12137 0.00011 0.00000 0.01324 0.01323 3.13460 D77 1.03225 0.00004 0.00000 -0.00366 -0.00366 1.02859 D78 -3.14027 0.00005 0.00000 -0.00388 -0.00388 3.13903 D79 -1.03101 0.00006 0.00000 -0.00369 -0.00369 -1.03470 D80 3.14148 -0.00009 0.00000 -0.00843 -0.00843 3.13305 D81 -1.03104 -0.00007 0.00000 -0.00866 -0.00866 -1.03970 D82 1.07823 -0.00006 0.00000 -0.00847 -0.00847 1.06976 D83 -1.08719 -0.00005 0.00000 -0.00711 -0.00711 -1.09430 D84 1.02347 -0.00004 0.00000 -0.00733 -0.00733 1.01614 D85 3.13274 -0.00003 0.00000 -0.00714 -0.00714 3.12560 D86 -0.99853 0.00003 0.00000 0.00947 0.00947 -0.98905 D87 1.07088 0.00002 0.00000 0.01073 0.01073 1.08162 D88 -3.10612 0.00005 0.00000 0.01127 0.01127 -3.09485 D89 3.13815 0.00007 0.00000 0.01249 0.01249 -3.13255 D90 -1.07563 0.00006 0.00000 0.01375 0.01375 -1.06188 D91 1.03055 0.00009 0.00000 0.01429 0.01428 1.04484 D92 1.08753 -0.00001 0.00000 0.01047 0.01047 1.09801 D93 -3.12624 -0.00002 0.00000 0.01173 0.01173 -3.11451 D94 -1.02006 0.00001 0.00000 0.01227 0.01227 -1.00779 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.416989 0.001800 NO RMS Displacement 0.104738 0.001200 NO Predicted change in Energy=-5.361953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039654 -0.313501 0.203310 2 6 0 0.152163 -0.091443 1.694794 3 6 0 1.467399 0.151951 2.230660 4 1 0 1.495940 0.303858 3.313255 5 1 0 2.217802 -0.584649 1.921243 6 1 0 -0.637011 0.535858 2.106433 7 6 0 -1.377787 -0.422264 -0.364668 8 1 0 -1.961188 0.455000 -0.046643 9 6 0 -1.404165 -0.517854 -1.895266 10 1 0 -0.895645 0.357045 -2.327413 11 1 0 -0.822659 -1.395812 -2.214982 12 6 0 -2.821385 -0.615435 -2.474568 13 1 0 -3.403659 0.260377 -2.154004 14 6 0 -2.845285 -0.711818 -4.003593 15 1 0 -2.375689 0.167099 -4.462797 16 1 0 -2.300134 -1.597705 -4.352779 17 1 0 -3.870751 -0.779632 -4.385443 18 1 0 -3.327637 -1.491297 -2.044214 19 1 0 -1.870718 -1.298581 0.072741 20 1 0 0.545953 0.565930 -0.228294 21 1 0 0.640584 -1.185853 -0.085119 22 1 0 1.835264 1.224125 1.655955 23 8 0 2.314245 2.280224 0.834968 24 6 0 2.131877 3.540584 1.385034 25 6 0 3.014074 3.727647 2.648583 26 1 0 2.936184 4.734360 3.084222 27 1 0 2.727809 3.002261 3.420760 28 1 0 4.065707 3.545760 2.393063 29 6 0 2.550166 4.600614 0.335550 30 1 0 1.945546 4.483549 -0.572835 31 1 0 2.431310 5.631909 0.697984 32 1 0 3.601640 4.453343 0.057579 33 6 0 0.649790 3.792423 1.771751 34 1 0 0.008620 3.655432 0.891541 35 1 0 0.325906 3.075157 2.536206 36 1 0 0.477442 4.804088 2.166311 37 35 0 -0.794754 -2.025818 2.638493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512116 0.000000 3 C 2.522945 1.440916 0.000000 4 H 3.489077 2.140424 1.093573 0.000000 5 H 2.787319 2.135743 1.096096 1.802284 0.000000 6 H 2.191157 1.088921 2.142745 2.461651 3.072425 7 C 1.530871 2.586807 3.893653 4.723630 4.263803 8 H 2.157878 2.792392 4.127124 4.823224 4.734702 9 C 2.555463 3.936053 5.071270 6.017849 5.262019 10 H 2.780103 4.180573 5.138294 6.126960 5.350833 11 H 2.786237 4.235328 5.234852 6.231066 5.197187 12 C 3.930360 5.147827 6.412621 7.278962 6.687115 13 H 4.212205 5.251752 6.554712 7.341586 6.994465 14 C 5.116596 6.468475 7.629630 8.568202 7.794530 15 H 5.276117 6.661291 7.718285 8.687646 7.900712 16 H 5.280316 6.697442 7.784425 8.763230 7.797524 17 H 6.046916 7.323027 8.551988 9.446971 8.768283 18 H 4.216303 5.296109 6.630775 7.429128 6.877409 19 H 2.153358 2.860120 4.231274 4.939952 4.543419 20 H 1.102733 2.070139 2.658363 3.676102 2.956251 21 H 1.097865 2.145782 2.799317 3.807863 2.621937 22 H 2.774651 2.136599 1.270892 1.925792 1.867720 23 O 3.507159 3.322454 2.682284 3.273766 3.065419 24 C 4.541789 4.148114 3.555200 3.820844 4.160824 25 C 5.581883 4.866796 3.918222 3.803794 4.445107 26 H 6.493878 5.741922 4.887164 4.664344 5.491854 27 H 5.345319 4.379945 3.336051 2.968237 3.921044 28 H 5.991496 5.388196 4.277326 4.237969 4.549467 29 C 5.519845 5.441816 4.955242 5.332938 5.432480 30 H 5.219819 5.411924 5.181790 5.724828 5.655191 31 H 6.427490 6.240585 5.771322 6.008551 6.339365 32 H 5.952461 5.935861 5.270601 5.679051 5.547037 33 C 4.437441 3.916372 3.759270 3.906698 4.651857 34 H 4.028282 3.834696 4.024382 4.394299 4.890712 35 H 4.123997 3.281085 3.153014 3.106909 4.165530 36 H 5.498614 4.928931 4.756735 4.754460 5.668104 37 Br 3.091663 2.351387 3.166439 3.336161 3.415686 6 7 8 9 10 6 H 0.000000 7 C 2.751924 0.000000 8 H 2.528976 1.100495 0.000000 9 C 4.208614 1.533807 2.161972 0.000000 10 H 4.444981 2.166138 2.519303 1.100360 0.000000 11 H 4.737135 2.163244 3.069763 1.100536 1.757976 12 C 5.204088 2.563780 2.789370 1.534153 2.162370 13 H 5.087392 2.787809 2.561166 2.161149 2.515860 14 C 6.615557 3.934357 4.219069 2.561151 2.784447 15 H 6.805422 4.258852 4.444897 2.829352 2.605086 16 H 7.002821 4.258805 4.782394 2.829879 3.145751 17 H 7.371027 4.744387 4.898564 3.514762 3.791936 18 H 5.345718 2.786686 3.105728 2.160907 3.067761 19 H 3.003848 1.096467 1.759968 2.168008 3.074509 20 H 2.617491 2.167003 2.516159 2.785021 2.555022 21 H 3.065851 2.176015 3.076215 2.811379 3.125447 22 H 2.605530 4.137295 4.231245 5.112686 4.906823 23 O 3.656412 4.730081 4.731596 5.395367 4.899251 24 C 4.149162 5.575246 5.322002 6.303561 5.751789 25 C 4.879740 6.752028 6.536642 7.628347 7.169895 26 H 5.599216 7.556187 7.217997 8.439175 7.945413 27 H 4.374084 6.550782 6.363812 7.597667 7.291644 28 H 5.590816 7.278868 7.199196 8.051225 7.554192 29 C 5.460437 6.414704 6.138770 6.841929 6.080531 30 H 5.425158 5.929155 5.636368 6.163069 5.308384 31 H 6.112942 7.231283 6.829999 7.697753 6.931511 32 H 6.124595 6.981728 6.851471 7.320142 6.534020 33 C 3.517539 5.141881 4.611090 6.020318 5.567166 34 H 3.409478 4.486400 3.873382 5.213306 4.696670 35 H 2.749537 4.852792 4.332104 5.961612 5.703955 36 H 4.411732 6.096104 5.455149 6.954130 6.469553 37 Br 2.621098 3.454025 3.837315 4.816669 5.508941 11 12 13 14 15 11 H 0.000000 12 C 2.161314 0.000000 13 H 3.067285 1.099477 0.000000 14 C 2.785317 1.532246 2.162850 0.000000 15 H 3.147581 2.182672 2.529020 1.097216 0.000000 16 H 2.606505 2.182713 3.082993 1.097232 1.769844 17 H 3.792287 2.186224 2.505815 1.096352 1.771296 18 H 2.512607 1.099377 1.756756 2.163196 3.083184 19 H 2.518245 2.803433 3.120682 4.232088 4.793153 20 H 3.109415 4.216673 4.404675 5.233165 5.160046 21 H 2.592582 4.245005 4.767365 5.265969 5.485658 22 H 5.377060 6.490730 6.549116 7.595123 7.502570 23 O 5.714508 6.761106 6.760781 7.680152 7.384246 24 C 6.786561 7.530194 7.343481 8.478937 8.117616 25 C 8.038944 8.897281 8.733505 9.914251 9.607225 26 H 8.932496 9.626528 9.362113 10.645344 10.297250 27 H 7.981883 8.867703 8.728735 9.998738 9.809908 28 H 8.339625 9.404329 9.341360 10.334698 9.995487 29 C 7.337458 7.997342 7.777119 8.727026 8.181946 30 H 6.702723 7.234628 6.996376 7.855826 7.241313 31 H 8.274210 8.757008 8.428171 9.496849 8.922166 32 H 7.677993 8.565017 8.458504 9.205153 8.633316 33 C 6.706708 7.036297 6.657128 8.115315 7.820875 34 H 5.988036 6.130246 5.696086 7.154018 6.820728 35 H 6.624391 6.973791 6.620477 8.195523 8.046207 36 H 7.702257 7.860741 7.373831 8.918153 8.578292 37 Br 4.894272 5.678010 5.916173 7.074502 7.598457 16 17 18 19 20 16 H 0.000000 17 H 1.771200 0.000000 18 H 2.529142 2.506550 0.000000 19 H 4.456355 4.913740 2.577062 0.000000 20 H 5.458288 6.212865 4.747046 3.067136 0.000000 21 H 5.199074 6.245794 4.436004 2.518783 1.760170 22 H 7.821069 8.548224 6.907989 4.754462 2.376118 23 O 7.952581 8.652720 7.371898 5.559024 2.682570 24 C 8.886352 9.380523 8.178378 6.415638 3.737185 25 C 10.277123 10.825613 9.459229 7.467203 4.936041 26 H 11.082557 11.512357 10.212498 8.280803 5.836247 27 H 10.337688 10.898647 9.312702 7.131123 4.900183 28 H 10.605921 11.297988 9.986136 8.005790 5.304674 29 C 9.161059 9.615768 8.793363 7.376570 4.540206 30 H 8.324388 8.721603 8.103715 6.957993 4.174363 31 H 10.008201 10.327877 9.561651 8.181080 5.484223 32 H 9.534012 10.146974 9.368626 7.939242 4.952871 33 C 8.675564 8.902247 7.635391 5.929411 3.797528 34 H 7.773589 7.909858 6.799859 5.361398 3.329832 35 H 8.728679 8.965520 7.428400 5.479362 3.739933 36 H 9.549682 9.644179 8.475790 6.865819 4.868348 37 Br 7.164310 7.768553 5.350603 2.875701 4.090613 21 22 23 24 25 21 H 0.000000 22 H 3.204152 0.000000 23 O 3.957447 1.420840 0.000000 24 C 5.169576 2.351035 1.387206 0.000000 25 C 6.103202 2.939818 2.423633 1.552360 0.000000 26 H 7.096720 3.946356 3.386552 2.226937 1.099690 27 H 5.847050 2.659500 2.716375 2.188403 1.097447 28 H 6.345157 3.302756 2.663994 2.180790 1.097409 29 C 6.107919 3.695299 2.385223 1.549207 2.515433 30 H 5.838057 3.950128 2.640547 2.181089 3.477165 31 H 7.092378 4.549895 3.356526 2.221561 2.787591 32 H 6.370930 4.012822 2.642758 2.180703 2.754120 33 C 5.313312 2.831062 2.436128 1.552275 2.522473 34 H 4.979085 3.135636 2.685201 2.182876 3.482121 35 H 5.012642 2.545452 2.734889 2.191655 2.768504 36 H 6.401168 3.862678 3.393554 2.223509 2.797465 37 Br 3.191206 4.294706 5.608972 6.412579 6.899973 26 27 28 29 30 26 H 0.000000 27 H 1.776752 0.000000 28 H 1.779408 1.772435 0.000000 29 C 2.778865 3.479197 2.764587 0.000000 30 H 3.797148 4.330698 3.764450 1.097467 0.000000 31 H 2.598966 3.796903 3.145880 1.099570 1.780359 32 H 3.111651 3.765662 2.548245 1.097522 1.772282 33 C 2.799540 2.767986 3.480713 2.515408 2.766536 34 H 3.813472 3.770619 4.327419 2.768023 2.565513 35 H 3.141150 2.560642 3.772011 3.480982 3.777953 36 H 2.625421 3.143942 3.809259 2.772954 3.124259 37 Br 7.734247 6.188858 7.397756 7.771849 7.758461 31 32 33 34 35 31 H 0.000000 32 H 1.780115 0.000000 33 C 2.776779 3.476870 0.000000 34 H 3.132627 3.773851 1.097559 0.000000 35 H 3.787976 4.332831 1.097160 1.772657 0.000000 36 H 2.580479 3.785550 1.099476 1.778833 1.774538 37 Br 8.533102 8.244327 6.057216 5.997820 5.223628 36 37 36 H 0.000000 37 Br 6.963408 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.749843 0.146918 -0.613652 2 6 0 -0.001799 -1.029083 -0.027182 3 6 0 1.160343 -1.496442 -0.739389 4 1 0 1.664335 -2.349418 -0.276437 5 1 0 0.985385 -1.679817 -1.805780 6 1 0 0.107498 -0.984730 1.055332 7 6 0 -1.889706 0.720219 0.232282 8 1 0 -1.509866 0.950751 1.239091 9 6 0 -2.508943 1.985152 -0.375215 10 1 0 -1.727572 2.747489 -0.513400 11 1 0 -2.891024 1.755907 -1.381515 12 6 0 -3.644674 2.573794 0.471685 13 1 0 -3.264294 2.801303 1.477866 14 6 0 -4.262415 3.836730 -0.137549 15 1 0 -3.511368 4.628172 -0.253448 16 1 0 -4.682599 3.632347 -1.130318 17 1 0 -5.069168 4.232115 0.490790 18 1 0 -4.425975 1.812278 0.606936 19 1 0 -2.660746 -0.048903 0.359516 20 1 0 0.033589 0.911307 -0.747677 21 1 0 -1.105157 -0.108226 -1.620608 22 1 0 1.946517 -0.497996 -0.725085 23 8 0 2.702867 0.692074 -0.899593 24 6 0 3.680847 0.877794 0.066535 25 6 0 4.793401 -0.197861 -0.055981 26 1 0 5.614567 -0.053117 0.660994 27 1 0 4.372758 -1.197905 0.109434 28 1 0 5.215584 -0.176557 -1.068707 29 6 0 4.323115 2.271609 -0.145167 30 1 0 3.553719 3.050771 -0.071890 31 1 0 5.111210 2.495599 0.588174 32 1 0 4.761982 2.329691 -1.149447 33 6 0 3.091958 0.822705 1.501712 34 1 0 2.295959 1.571308 1.604739 35 1 0 2.651467 -0.162842 1.697732 36 1 0 3.844717 1.014600 2.279773 37 35 0 -1.625376 -2.722284 0.134349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4202851 0.2520486 0.1667345 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.2268673043 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999981 -0.006138 -0.000844 0.000488 Ang= -0.71 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21789075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 2347 1021. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 4.28D-15 for 2010 1978. Error on total polarization charges = 0.01080 SCF Done: E(RB3LYP) = -3080.64493570 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0068 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 0.000168881 0.000106026 0.000022928 2 6 0.000152525 -0.000057848 0.000047792 3 6 -0.000007665 0.000009658 0.000017626 4 1 -0.000078732 -0.000020667 -0.000017244 5 1 0.000041634 0.000018652 0.000032015 6 1 -0.000017474 -0.000019410 -0.000017605 7 6 0.000024654 -0.000016767 -0.000030959 8 1 -0.000006141 -0.000021782 -0.000033185 9 6 -0.000012241 -0.000132914 0.000019109 10 1 -0.000025853 0.000036371 0.000024827 11 1 0.000035265 0.000035368 -0.000027299 12 6 0.000014902 -0.000021653 -0.000006919 13 1 -0.000002085 0.000004458 -0.000021208 14 6 0.000006968 -0.000018263 -0.000000608 15 1 0.000005329 0.000004764 -0.000001357 16 1 0.000002070 0.000000660 -0.000002305 17 1 0.000003108 0.000003455 -0.000003154 18 1 -0.000004912 0.000008448 0.000015103 19 1 -0.000262762 0.000072685 0.000024270 20 1 -0.000037026 0.000008741 0.000094722 21 1 -0.000002713 0.000029097 -0.000006875 22 1 0.000069119 0.000001419 0.000022139 23 8 0.000135986 -0.000011021 0.000056006 24 6 0.000179639 0.000004086 0.000020993 25 6 -0.000278803 0.000195083 -0.000050248 26 1 -0.000029657 -0.000013708 0.000034045 27 1 0.000054295 0.000029896 0.000006981 28 1 -0.000026753 -0.000242955 0.000115419 29 6 -0.000027179 0.000023102 0.000008630 30 1 -0.000049422 0.000010041 -0.000037163 31 1 0.000015772 -0.000007777 0.000015024 32 1 -0.000145612 0.000049790 -0.000130110 33 6 0.000014678 -0.000044721 -0.000098000 34 1 0.000036719 0.000012623 -0.000023704 35 1 -0.000018194 -0.000025349 -0.000006301 36 1 -0.000005871 -0.000007740 0.000000698 37 35 0.000077552 -0.000001849 -0.000064082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278803 RMS 0.000068785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469803 RMS 0.000089921 Search for a saddle point. Step number 59 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 25 27 29 30 31 32 34 36 37 38 40 41 42 43 44 46 48 49 50 52 53 55 56 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03868 -0.00052 0.00088 0.00177 0.00256 Eigenvalues --- 0.00310 0.00364 0.00407 0.00555 0.00669 Eigenvalues --- 0.00751 0.01198 0.01421 0.01707 0.02526 Eigenvalues --- 0.02939 0.03386 0.03415 0.03733 0.03997 Eigenvalues --- 0.04195 0.04255 0.04343 0.04365 0.04428 Eigenvalues --- 0.04508 0.04555 0.04578 0.04690 0.04710 Eigenvalues --- 0.04755 0.04805 0.04900 0.04906 0.04939 Eigenvalues --- 0.05341 0.05614 0.05841 0.06149 0.06808 Eigenvalues --- 0.06834 0.07104 0.07271 0.07740 0.08153 Eigenvalues --- 0.08672 0.09594 0.09814 0.10381 0.10978 Eigenvalues --- 0.11541 0.11626 0.11953 0.11955 0.12084 Eigenvalues --- 0.12426 0.12893 0.13154 0.13350 0.13802 Eigenvalues --- 0.13978 0.14365 0.14406 0.14800 0.15154 Eigenvalues --- 0.17044 0.17619 0.18004 0.19293 0.19864 Eigenvalues --- 0.22412 0.24222 0.24457 0.24984 0.25942 Eigenvalues --- 0.27494 0.31669 0.32579 0.32745 0.32834 Eigenvalues --- 0.33017 0.33041 0.33105 0.33243 0.33325 Eigenvalues --- 0.33405 0.33755 0.33930 0.34014 0.34037 Eigenvalues --- 0.34176 0.34223 0.34249 0.34356 0.34682 Eigenvalues --- 0.34804 0.34816 0.35193 0.35240 0.35416 Eigenvalues --- 0.35498 0.36414 0.39022 0.39535 0.40636 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71184 0.45332 0.39469 0.11965 -0.11674 D22 A70 D26 A44 A43 1 -0.08286 0.08012 0.07950 -0.07521 0.07398 RFO step: Lambda0=8.812493165D-08 Lambda=-5.28112340D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20954226 RMS(Int)= 0.01542732 Iteration 2 RMS(Cart)= 0.03256647 RMS(Int)= 0.00105273 Iteration 3 RMS(Cart)= 0.00057546 RMS(Int)= 0.00102137 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00102137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85748 -0.00006 0.00000 -0.00223 -0.00203 2.85545 R2 2.89293 0.00022 0.00000 0.00174 0.00080 2.89373 R3 2.08386 -0.00005 0.00000 -0.00002 -0.00002 2.08384 R4 2.07466 -0.00003 0.00000 -0.00006 -0.00006 2.07461 R5 2.72294 -0.00006 0.00000 -0.00115 -0.00115 2.72179 R6 2.05776 -0.00000 0.00000 0.00021 0.00021 2.05797 R7 4.44348 -0.00003 0.00000 0.00208 0.00287 4.44634 R8 2.06655 -0.00002 0.00000 -0.00004 -0.00004 2.06652 R9 2.07132 0.00001 0.00000 -0.00013 -0.00013 2.07119 R10 2.40164 -0.00003 0.00000 0.00723 0.00723 2.40887 R11 2.07963 -0.00002 0.00000 -0.00003 -0.00003 2.07961 R12 2.89847 -0.00001 0.00000 -0.00002 -0.00002 2.89845 R13 2.07202 0.00004 0.00000 0.00010 -0.00060 2.07142 R14 2.07938 0.00001 0.00000 0.00004 0.00004 2.07942 R15 2.07971 -0.00001 0.00000 -0.00006 -0.00006 2.07965 R16 2.89913 0.00002 0.00000 0.00015 0.00015 2.89927 R17 2.07771 0.00001 0.00000 0.00020 0.00020 2.07791 R18 2.89553 -0.00000 0.00000 0.00001 0.00001 2.89554 R19 2.07752 -0.00000 0.00000 -0.00007 -0.00007 2.07745 R20 2.07344 0.00001 0.00000 -0.00008 -0.00008 2.07336 R21 2.07347 -0.00001 0.00000 0.00008 0.00008 2.07355 R22 2.07181 0.00000 0.00000 0.00003 0.00003 2.07183 R23 5.43429 0.00000 0.00000 0.00726 0.00729 5.44157 R24 2.68500 -0.00002 0.00000 -0.00566 -0.00566 2.67934 R25 2.62144 -0.00011 0.00000 -0.00024 -0.00024 2.62120 R26 2.93353 -0.00007 0.00000 -0.00378 -0.00378 2.92976 R27 2.92758 0.00009 0.00000 -0.00051 -0.00051 2.92706 R28 2.93337 -0.00010 0.00000 -0.00007 -0.00007 2.93331 R29 2.07811 -0.00000 0.00000 -0.00001 -0.00001 2.07810 R30 2.07387 -0.00003 0.00000 -0.00024 -0.00024 2.07364 R31 2.07380 -0.00000 0.00000 0.00021 0.00021 2.07401 R32 2.07391 0.00005 0.00000 0.00031 0.00031 2.07422 R33 2.07789 -0.00001 0.00000 -0.00002 -0.00002 2.07787 R34 2.07402 -0.00010 0.00000 -0.00131 -0.00131 2.07271 R35 2.07409 -0.00001 0.00000 -0.00026 -0.00026 2.07382 R36 2.07333 0.00002 0.00000 -0.00051 -0.00051 2.07282 R37 2.07771 -0.00001 0.00000 -0.00008 -0.00008 2.07763 A1 2.03228 -0.00004 0.00000 0.00386 -0.00006 2.03222 A2 1.80779 -0.00005 0.00000 -0.00278 -0.00204 1.80575 A3 1.91250 0.00003 0.00000 0.00252 0.00431 1.91681 A4 1.91406 0.00001 0.00000 -0.00184 0.00037 1.91442 A5 1.93144 0.00003 0.00000 0.00122 0.00126 1.93270 A6 1.85412 0.00001 0.00000 -0.00406 -0.00461 1.84951 A7 2.04827 0.00020 0.00000 0.00537 0.00566 2.05393 A8 1.98618 -0.00011 0.00000 -0.00570 -0.00582 1.98036 A9 1.81841 -0.00003 0.00000 0.00346 0.00215 1.82056 A10 2.00824 -0.00012 0.00000 -0.00377 -0.00381 2.00443 A11 1.93616 -0.00002 0.00000 0.00322 0.00503 1.94119 A12 1.60114 0.00004 0.00000 -0.00282 -0.00377 1.59737 A13 1.99923 -0.00025 0.00000 -0.00372 -0.00367 1.99556 A14 1.98931 0.00033 0.00000 0.00431 0.00433 1.99364 A15 1.81166 -0.00026 0.00000 0.00615 0.00617 1.81782 A16 1.93364 -0.00002 0.00000 0.00077 0.00072 1.93437 A17 1.89961 0.00026 0.00000 -0.00388 -0.00390 1.89572 A18 1.81432 -0.00005 0.00000 -0.00383 -0.00387 1.81045 A19 1.90392 -0.00002 0.00000 -0.00102 -0.00111 1.90281 A20 1.97207 0.00004 0.00000 0.00127 0.00442 1.97649 A21 1.90184 0.00006 0.00000 0.00299 -0.00211 1.89973 A22 1.90598 -0.00003 0.00000 -0.00250 -0.00360 1.90238 A23 1.85823 -0.00002 0.00000 -0.00378 -0.00241 1.85582 A24 1.91830 -0.00004 0.00000 0.00271 0.00436 1.92266 A25 1.91178 -0.00002 0.00000 -0.00214 -0.00214 1.90964 A26 1.90766 0.00003 0.00000 0.00270 0.00270 1.91036 A27 1.97868 -0.00003 0.00000 -0.00012 -0.00012 1.97855 A28 1.85044 -0.00000 0.00000 -0.00027 -0.00027 1.85018 A29 1.90624 -0.00001 0.00000 -0.00031 -0.00031 1.90594 A30 1.90463 0.00003 0.00000 0.00013 0.00013 1.90476 A31 1.90548 -0.00000 0.00000 -0.00006 -0.00006 1.90542 A32 1.97710 0.00002 0.00000 0.00002 0.00002 1.97712 A33 1.90525 -0.00000 0.00000 0.00049 0.00049 1.90574 A34 1.91006 -0.00002 0.00000 -0.00065 -0.00065 1.90941 A35 1.85107 0.00000 0.00000 -0.00048 -0.00048 1.85059 A36 1.91063 0.00001 0.00000 0.00065 0.00065 1.91128 A37 1.93968 -0.00001 0.00000 -0.00053 -0.00053 1.93915 A38 1.93972 0.00001 0.00000 0.00056 0.00056 1.94028 A39 1.94555 -0.00000 0.00000 0.00001 0.00001 1.94556 A40 1.87645 0.00000 0.00000 -0.00001 -0.00001 1.87644 A41 1.87979 -0.00000 0.00000 0.00013 0.00013 1.87992 A42 1.87962 0.00000 0.00000 -0.00016 -0.00016 1.87946 A43 1.97125 -0.00009 0.00000 -0.05519 -0.06286 1.90839 A44 1.98437 -0.00005 0.00000 -0.00545 -0.00545 1.97893 A45 1.93642 -0.00001 0.00000 -0.00335 -0.00336 1.93305 A46 1.89395 -0.00000 0.00000 -0.00134 -0.00138 1.89257 A47 1.95165 -0.00001 0.00000 0.00024 0.00021 1.95186 A48 1.89179 0.00024 0.00000 0.01561 0.01562 1.90741 A49 1.89681 -0.00006 0.00000 0.00069 0.00074 1.89755 A50 1.89183 -0.00016 0.00000 -0.01152 -0.01154 1.88030 A51 1.97415 0.00003 0.00000 0.00481 0.00480 1.97895 A52 1.92284 0.00002 0.00000 -0.00314 -0.00314 1.91970 A53 1.91250 0.00007 0.00000 0.00075 0.00073 1.91323 A54 1.88376 -0.00004 0.00000 -0.00128 -0.00127 1.88249 A55 1.88793 0.00005 0.00000 0.00589 0.00586 1.89379 A56 1.87994 -0.00014 0.00000 -0.00754 -0.00755 1.87239 A57 1.91663 -0.00004 0.00000 -0.00964 -0.00963 1.90700 A58 1.97064 -0.00003 0.00000 -0.00021 -0.00024 1.97041 A59 1.91605 0.00019 0.00000 0.01337 0.01337 1.92942 A60 1.88948 0.00001 0.00000 0.00068 0.00066 1.89014 A61 1.87954 -0.00009 0.00000 -0.00314 -0.00310 1.87643 A62 1.88903 -0.00004 0.00000 -0.00128 -0.00131 1.88772 A63 1.91529 -0.00007 0.00000 -0.00527 -0.00527 1.91002 A64 1.92770 0.00002 0.00000 0.00201 0.00200 1.92970 A65 1.96964 0.00001 0.00000 0.00167 0.00167 1.97130 A66 1.88045 0.00002 0.00000 0.00044 0.00044 1.88089 A67 1.88711 0.00002 0.00000 0.00051 0.00051 1.88763 A68 1.88097 0.00000 0.00000 0.00067 0.00067 1.88164 A69 1.14236 0.00006 0.00000 0.02855 0.02484 1.16720 A70 3.07403 -0.00017 0.00000 0.01850 0.01852 3.09255 A71 3.30318 0.00025 0.00000 0.01193 0.01195 3.31512 D1 -3.03226 0.00010 0.00000 -0.05439 -0.05577 -3.08803 D2 -0.61416 0.00001 0.00000 -0.06131 -0.06255 -0.67671 D3 1.10286 0.00001 0.00000 -0.06468 -0.06767 1.03519 D4 -0.93000 0.00006 0.00000 -0.05648 -0.05681 -0.98681 D5 1.48810 -0.00003 0.00000 -0.06341 -0.06359 1.42452 D6 -3.07806 -0.00003 0.00000 -0.06678 -0.06871 3.13641 D7 1.04266 0.00006 0.00000 -0.06143 -0.06128 0.98138 D8 -2.82242 -0.00003 0.00000 -0.06835 -0.06806 -2.89048 D9 -1.10540 -0.00003 0.00000 -0.07172 -0.07319 -1.17859 D10 0.92646 -0.00003 0.00000 -0.13594 -0.13663 0.78983 D11 3.04989 -0.00005 0.00000 -0.13900 -0.13907 2.91082 D12 -1.09562 -0.00002 0.00000 -0.13252 -0.13200 -1.22763 D13 -1.11804 0.00005 0.00000 -0.13350 -0.13422 -1.25226 D14 1.00538 0.00003 0.00000 -0.13656 -0.13666 0.86872 D15 -3.14013 0.00005 0.00000 -0.13008 -0.12959 3.01346 D16 3.12526 0.00001 0.00000 -0.12815 -0.12956 2.99570 D17 -1.03450 -0.00001 0.00000 -0.13122 -0.13200 -1.16650 D18 1.10317 0.00002 0.00000 -0.12473 -0.12493 0.97824 D19 -3.13917 -0.00016 0.00000 -0.00738 -0.00735 3.13666 D20 -0.88654 -0.00010 0.00000 -0.00568 -0.00567 -0.89221 D21 1.07513 -0.00017 0.00000 -0.00470 -0.00468 1.07045 D22 0.73484 -0.00008 0.00000 0.00034 0.00026 0.73510 D23 2.98747 -0.00002 0.00000 0.00204 0.00194 2.98941 D24 -1.33404 -0.00009 0.00000 0.00302 0.00293 -1.33112 D25 -1.05240 -0.00006 0.00000 0.00381 0.00389 -1.04851 D26 1.20023 -0.00001 0.00000 0.00551 0.00557 1.20580 D27 -3.12128 -0.00007 0.00000 0.00649 0.00656 -3.11472 D28 -0.51169 -0.00006 0.00000 0.08857 0.08878 -0.42291 D29 -2.73124 -0.00028 0.00000 0.07769 0.07723 -2.65401 D30 1.49708 -0.00016 0.00000 0.08232 0.08193 1.57901 D31 1.65572 -0.00047 0.00000 -0.10419 -0.10422 1.55150 D32 -0.51721 -0.00019 0.00000 -0.10677 -0.10667 -0.62389 D33 -2.57391 -0.00027 0.00000 -0.09773 -0.09780 -2.67171 D34 -0.99925 0.00002 0.00000 -0.04393 -0.04537 -1.04462 D35 1.02113 0.00002 0.00000 -0.04393 -0.04537 0.97576 D36 -3.13319 0.00006 0.00000 -0.04188 -0.04332 3.10667 D37 1.12301 -0.00000 0.00000 -0.04615 -0.04640 1.07661 D38 -3.13979 0.00000 0.00000 -0.04615 -0.04641 3.09698 D39 -1.01093 0.00004 0.00000 -0.04410 -0.04436 -1.05529 D40 -3.12770 -0.00006 0.00000 -0.05062 -0.04892 3.10656 D41 -1.10732 -0.00006 0.00000 -0.05062 -0.04892 -1.15625 D42 1.02154 -0.00003 0.00000 -0.04857 -0.04687 0.97467 D43 0.44465 -0.00003 0.00000 0.18446 0.18168 0.62633 D44 -1.60658 -0.00002 0.00000 0.18618 0.18535 -1.42122 D45 2.61437 0.00004 0.00000 0.18986 0.18871 2.80308 D46 1.00913 -0.00002 0.00000 -0.06937 -0.06937 0.93976 D47 -3.14089 -0.00004 0.00000 -0.07024 -0.07024 3.07206 D48 -1.00715 -0.00002 0.00000 -0.06904 -0.06904 -1.07618 D49 -1.12788 0.00003 0.00000 -0.06631 -0.06631 -1.19419 D50 1.00529 0.00001 0.00000 -0.06718 -0.06718 0.93811 D51 3.13902 0.00003 0.00000 -0.06598 -0.06598 3.07305 D52 3.13968 0.00002 0.00000 -0.06589 -0.06589 3.07379 D53 -1.01034 0.00000 0.00000 -0.06676 -0.06676 -1.07709 D54 1.12340 0.00002 0.00000 -0.06556 -0.06556 1.05785 D55 -1.04397 0.00001 0.00000 -0.02778 -0.02778 -1.07175 D56 1.04507 0.00001 0.00000 -0.02778 -0.02778 1.01729 D57 -3.14114 0.00002 0.00000 -0.02760 -0.02760 3.11445 D58 1.08664 -0.00000 0.00000 -0.02832 -0.02832 1.05833 D59 -3.10751 0.00000 0.00000 -0.02831 -0.02831 -3.13582 D60 -1.01052 0.00001 0.00000 -0.02813 -0.02813 -1.03866 D61 3.10848 -0.00001 0.00000 -0.02889 -0.02889 3.07959 D62 -1.08567 -0.00001 0.00000 -0.02889 -0.02889 -1.11456 D63 1.01131 -0.00000 0.00000 -0.02871 -0.02871 0.98260 D64 0.04847 0.00003 0.00000 -0.18068 -0.17667 -0.12819 D65 1.17100 -0.00026 0.00000 -0.12431 -0.12429 1.04671 D66 -3.03562 0.00003 0.00000 -0.10801 -0.10801 3.13956 D67 -0.94980 -0.00017 0.00000 -0.12300 -0.12302 -1.07282 D68 3.08984 0.00007 0.00000 -0.02819 -0.02818 3.06165 D69 -1.08342 0.00005 0.00000 -0.02880 -0.02880 -1.11222 D70 0.98195 -0.00006 0.00000 -0.03945 -0.03946 0.94250 D71 1.01196 -0.00008 0.00000 -0.03428 -0.03426 0.97770 D72 3.12189 -0.00009 0.00000 -0.03488 -0.03488 3.08701 D73 -1.09592 -0.00020 0.00000 -0.04554 -0.04553 -1.14145 D74 -1.04070 0.00001 0.00000 -0.02961 -0.02962 -1.07031 D75 1.06923 -0.00000 0.00000 -0.03021 -0.03023 1.03899 D76 3.13460 -0.00012 0.00000 -0.04087 -0.04089 3.09372 D77 1.02859 -0.00004 0.00000 -0.07647 -0.07649 0.95210 D78 3.13903 -0.00008 0.00000 -0.08258 -0.08258 3.05645 D79 -1.03470 -0.00002 0.00000 -0.07489 -0.07487 -1.10956 D80 3.13305 0.00009 0.00000 -0.07216 -0.07214 3.06090 D81 -1.03970 0.00006 0.00000 -0.07826 -0.07823 -1.11793 D82 1.06976 0.00011 0.00000 -0.07057 -0.07052 0.99924 D83 -1.09430 0.00007 0.00000 -0.06908 -0.06912 -1.16342 D84 1.01614 0.00003 0.00000 -0.07518 -0.07521 0.94093 D85 3.12560 0.00009 0.00000 -0.06749 -0.06750 3.05809 D86 -0.98905 0.00000 0.00000 -0.03843 -0.03844 -1.02749 D87 1.08162 -0.00000 0.00000 -0.03993 -0.03994 1.04167 D88 -3.09485 0.00002 0.00000 -0.03650 -0.03650 -3.13136 D89 -3.13255 0.00006 0.00000 -0.03485 -0.03484 3.11579 D90 -1.06188 0.00006 0.00000 -0.03635 -0.03635 -1.09823 D91 1.04484 0.00008 0.00000 -0.03291 -0.03291 1.01193 D92 1.09801 -0.00011 0.00000 -0.04742 -0.04742 1.05059 D93 -3.11451 -0.00011 0.00000 -0.04893 -0.04892 3.11975 D94 -1.00779 -0.00009 0.00000 -0.04549 -0.04548 -1.05328 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.938806 0.001800 NO RMS Displacement 0.229995 0.001200 NO Predicted change in Energy=-2.305802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089215 -0.345271 0.232722 2 6 0 0.220278 -0.108902 1.719394 3 6 0 1.538620 0.138937 2.243836 4 1 0 1.569660 0.307365 3.323894 5 1 0 2.288796 -0.601377 1.943093 6 1 0 -0.562026 0.529304 2.127665 7 6 0 -1.332152 -0.533581 -0.304975 8 1 0 -1.986691 0.233965 0.134922 9 6 0 -1.417504 -0.446003 -1.833887 10 1 0 -1.063085 0.542051 -2.164007 11 1 0 -0.730818 -1.180014 -2.281993 12 6 0 -2.832039 -0.682648 -2.378821 13 1 0 -3.530850 0.004181 -1.879816 14 6 0 -2.934835 -0.499386 -3.896599 15 1 0 -2.674844 0.525568 -4.189291 16 1 0 -2.252036 -1.176827 -4.424682 17 1 0 -3.950109 -0.701938 -4.257446 18 1 0 -3.158384 -1.697052 -2.108582 19 1 0 -1.716035 -1.500601 0.040053 20 1 0 0.537713 0.558898 -0.211489 21 1 0 0.733101 -1.181513 -0.069519 22 1 0 1.912988 1.205568 1.654724 23 8 0 2.424478 2.243083 0.834826 24 6 0 2.144327 3.513593 1.315768 25 6 0 2.756130 3.714473 2.726075 26 1 0 2.628541 4.734785 3.115926 27 1 0 2.291537 3.021379 3.438739 28 1 0 3.828737 3.483571 2.698786 29 6 0 2.753809 4.551739 0.341096 30 1 0 2.383447 4.356789 -0.673607 31 1 0 2.501449 5.588267 0.607474 32 1 0 3.846644 4.461502 0.316562 33 6 0 0.616682 3.777705 1.393159 34 1 0 0.175464 3.664440 0.394746 35 1 0 0.133160 3.050786 2.057208 36 1 0 0.373875 4.784278 1.762773 37 35 0 -0.740636 -2.020184 2.699090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511040 0.000000 3 C 2.525829 1.440308 0.000000 4 H 3.488983 2.137412 1.093553 0.000000 5 H 2.798056 2.138069 1.096027 1.802659 0.000000 6 H 2.186276 1.089032 2.139765 2.454446 3.072408 7 C 1.531294 2.586206 3.897441 4.721906 4.262590 8 H 2.157420 2.738398 4.109059 4.777297 4.716680 9 C 2.559535 3.927057 5.070369 6.007780 5.293995 10 H 2.803470 4.141445 5.134242 6.091263 5.423173 11 H 2.773633 4.250055 5.231932 6.239429 5.225346 12 C 3.932900 5.142100 6.414563 7.271591 6.701380 13 H 4.205924 5.199814 6.536221 7.292854 6.989250 14 C 5.120539 6.453418 7.623923 8.548500 7.835734 15 H 5.287020 6.610359 7.699862 8.631997 7.969559 16 H 5.278669 6.708389 7.782637 8.766335 7.842121 17 H 6.050203 7.312075 8.549847 9.432034 8.796632 18 H 4.225626 5.347054 6.661549 7.475553 6.876652 19 H 2.151938 2.916561 4.258817 4.984792 4.524251 20 H 1.102722 2.067615 2.684549 3.691493 3.009112 21 H 1.097835 2.147951 2.782815 3.798927 2.609090 22 H 2.784482 2.144127 1.274719 1.926337 1.868004 23 O 3.537733 3.342572 2.682812 3.266982 3.055751 24 C 4.504144 4.121571 3.551971 3.826580 4.165020 25 C 5.459924 4.697035 3.807800 3.656977 4.411125 26 H 6.369303 5.586711 4.803155 4.557031 5.474084 27 H 5.144229 4.128548 3.209852 2.810723 3.919352 28 H 5.892837 5.185175 4.078995 3.947464 4.430495 29 C 5.576066 5.480881 4.956806 5.321090 5.416385 30 H 5.309831 5.508915 5.197642 5.748052 5.607093 31 H 6.416088 6.236813 5.770609 6.011247 6.335676 32 H 6.101670 6.000588 5.265542 5.611199 5.541231 33 C 4.315526 3.920367 3.848929 4.084013 4.719613 34 H 4.013909 3.999351 4.207909 4.668366 5.006070 35 H 3.855370 3.178888 3.238674 3.345801 4.242414 36 H 5.360444 4.895782 4.813237 4.889760 5.718804 37 Br 3.094666 2.352904 3.172391 3.338463 3.429578 6 7 8 9 10 6 H 0.000000 7 C 2.764155 0.000000 8 H 2.467371 1.100480 0.000000 9 C 4.168568 1.533795 2.159291 0.000000 10 H 4.320841 2.164574 2.496605 1.100383 0.000000 11 H 4.732372 2.165198 3.068882 1.100505 1.757791 12 C 5.189432 2.563732 2.806011 1.534230 2.162228 13 H 5.014935 2.757460 2.548803 2.161251 2.541639 14 C 6.555928 3.933132 4.205942 2.561235 2.754980 15 H 6.660927 4.244117 4.388326 2.841264 2.588400 16 H 6.978558 4.269888 4.780244 2.818292 3.078766 17 H 7.332442 4.743846 4.901411 3.514716 3.776891 18 H 5.444587 2.818118 3.183552 2.161305 3.067072 19 H 3.132152 1.096147 1.758117 2.170932 3.075166 20 H 2.584945 2.167636 2.568695 2.732192 2.524908 21 H 3.071134 2.177275 3.072889 2.877338 3.253281 22 H 2.608965 4.170850 4.296662 5.098065 4.886713 23 O 3.677998 4.808459 4.897431 5.395743 4.904039 24 C 4.109684 5.576050 5.405152 6.187518 5.588058 25 C 4.638270 6.629274 6.428247 7.451311 6.968756 26 H 5.370517 7.425990 7.102403 8.228712 7.686665 27 H 4.009011 6.307476 6.081785 7.319857 6.985078 28 H 5.322844 7.196865 7.138105 7.969299 7.498614 29 C 5.510587 6.555376 6.415451 6.863514 6.076332 30 H 5.583241 6.152827 6.062137 6.233803 5.352766 31 H 6.106469 7.280528 7.002518 7.598083 6.771360 32 H 6.178887 7.221987 7.206445 7.511278 6.754314 33 C 3.532840 5.026807 4.573707 5.691348 5.093574 34 H 3.657318 4.515074 4.063321 4.939645 4.222622 35 H 2.616508 4.535937 4.015399 5.456437 5.054048 36 H 4.371940 5.955311 5.378431 6.595517 5.956589 37 Br 2.618839 3.403569 3.634391 4.846036 5.506244 11 12 13 14 15 11 H 0.000000 12 C 2.161453 0.000000 13 H 3.066634 1.099581 0.000000 14 C 2.815653 1.532254 2.162459 0.000000 15 H 3.213415 2.182269 2.517591 1.097176 0.000000 16 H 2.627780 2.183155 3.083260 1.097275 1.769838 17 H 3.807205 2.186249 2.515454 1.096366 1.771360 18 H 2.488067 1.099338 1.756490 2.163650 3.082726 19 H 2.542701 2.786657 3.040365 4.240888 4.786651 20 H 2.986632 4.194519 4.432181 5.172871 5.113173 21 H 2.652942 4.276911 4.781665 5.344680 5.612552 22 H 5.308338 6.507697 6.600884 7.564750 7.460771 23 O 5.602504 6.820440 6.917217 7.657007 7.361704 24 C 6.575736 7.484828 7.398335 8.310877 7.903062 25 C 7.822759 8.753414 8.631721 9.695540 9.353442 26 H 8.683760 9.452976 9.234400 10.369340 9.960401 27 H 7.714474 8.591556 8.443381 9.670467 9.438265 28 H 8.206505 9.354433 9.339875 10.252266 9.924311 29 C 7.202514 8.123943 8.069056 8.708191 8.136628 30 H 6.552995 7.450166 7.441710 7.890136 7.254281 31 H 8.037799 8.757193 8.588205 9.321984 8.685268 32 H 7.715721 8.850547 8.894897 9.399447 8.850090 33 C 6.316762 6.783528 6.492601 7.673873 7.250812 34 H 5.608477 5.969499 5.684003 6.739959 6.244211 35 H 6.121666 6.512241 6.181175 7.580510 7.299339 36 H 7.290629 7.570863 7.166914 8.419808 7.928327 37 Br 5.051452 5.652269 5.731468 7.115507 7.594195 16 17 18 19 20 16 H 0.000000 17 H 1.771141 0.000000 18 H 2.540949 2.496938 0.000000 19 H 4.508435 4.908915 2.595302 0.000000 20 H 5.342886 6.172521 4.727515 3.063363 0.000000 21 H 5.280011 6.300888 4.423485 2.472265 1.757090 22 H 7.744831 8.542145 6.950287 4.806280 2.406723 23 O 7.824831 8.674085 7.440205 5.638323 2.736994 24 C 8.618632 9.272194 8.185093 6.455385 3.693772 25 C 10.006991 10.641799 9.361623 7.376447 4.848537 26 H 10.753044 11.278440 10.107053 8.198560 5.734221 27 H 10.005117 10.585485 9.096043 6.932532 4.739607 28 H 10.461305 11.243580 9.938285 7.915513 5.277713 29 C 8.977058 9.679371 8.944402 7.530003 4.599914 30 H 8.135058 8.862762 8.331868 7.184990 4.247854 31 H 9.679086 10.239958 9.616992 8.268083 5.460908 32 H 9.563684 10.410188 9.637402 8.158832 5.143752 33 C 8.162365 8.535345 7.515735 5.927308 3.597478 34 H 7.249656 7.597928 6.791670 5.511917 3.184829 35 H 8.097948 8.404218 7.122501 5.310702 3.394135 36 H 8.984141 9.221629 8.334979 6.843625 4.666732 37 Br 7.331010 7.773794 5.391069 2.879557 4.093569 21 22 23 24 25 21 H 0.000000 22 H 3.172271 0.000000 23 O 3.925105 1.417847 0.000000 24 C 5.094566 2.344224 1.387079 0.000000 25 C 5.989881 2.855396 2.419050 1.550361 0.000000 26 H 6.981572 3.886194 3.384323 2.228529 1.099682 27 H 5.692178 2.573553 2.720988 2.184250 1.097322 28 H 6.245757 3.154276 2.642934 2.179650 1.097518 29 C 6.092786 3.691809 2.383720 1.548935 2.527676 30 H 5.810453 3.946219 2.597077 2.173884 3.479842 31 H 7.029602 4.544345 3.353785 2.221146 2.839795 32 H 6.456534 4.016318 2.685617 2.189709 2.748277 33 C 5.171733 2.892181 2.436171 1.552239 2.521488 34 H 4.899976 3.263829 2.696662 2.178866 3.478136 35 H 4.774437 2.595112 2.719694 2.192879 2.787084 36 H 6.251160 3.897141 3.394662 2.224624 2.783446 37 Br 3.246608 4.305566 5.627510 6.392127 6.716725 26 27 28 29 30 26 H 0.000000 27 H 1.775821 0.000000 28 H 1.783260 1.767523 0.000000 29 C 2.783682 3.485841 2.802705 0.000000 30 H 3.816217 4.324714 3.771526 1.097631 0.000000 31 H 2.652719 3.827406 3.250388 1.099561 1.780908 32 H 3.065110 3.773632 2.575201 1.096829 1.769843 33 C 2.816293 2.749830 3.479724 2.504651 2.779986 34 H 3.816811 3.762603 4.322929 2.727277 2.548708 35 H 3.191186 2.562827 3.775741 3.473572 3.771841 36 H 2.630017 3.097434 3.808416 2.781964 3.187016 37 Br 7.560074 5.929461 7.153355 7.807781 7.861346 31 32 33 34 35 31 H 0.000000 32 H 1.778701 0.000000 33 C 2.729063 3.472650 0.000000 34 H 3.025982 3.757523 1.097420 0.000000 35 H 3.761560 4.337042 1.096889 1.772608 0.000000 36 H 2.551016 3.775690 1.099436 1.779017 1.774720 37 Br 8.530797 8.290466 6.096169 6.201950 5.185582 36 37 36 H 0.000000 37 Br 6.958414 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.735199 0.126622 -0.658896 2 6 0 -0.007765 -1.049342 -0.049642 3 6 0 1.153927 -1.548034 -0.739761 4 1 0 1.640332 -2.395651 -0.249034 5 1 0 0.990773 -1.754764 -1.803678 6 1 0 0.096776 -0.981402 1.032230 7 6 0 -1.922204 0.679629 0.134871 8 1 0 -1.635711 0.767978 1.193725 9 6 0 -2.402596 2.046641 -0.368147 10 1 0 -1.580631 2.774174 -0.291260 11 1 0 -2.647782 1.977797 -1.438780 12 6 0 -3.622356 2.580990 0.393771 13 1 0 -3.402182 2.584308 1.471077 14 6 0 -4.041355 3.988190 -0.044442 15 1 0 -3.239353 4.714184 0.138644 16 1 0 -4.274031 4.016574 -1.116389 17 1 0 -4.930570 4.329500 0.498533 18 1 0 -4.465052 1.888135 0.258267 19 1 0 -2.742536 -0.046433 0.097072 20 1 0 0.048231 0.898236 -0.741621 21 1 0 -1.033395 -0.112595 -1.688019 22 1 0 1.961516 -0.561782 -0.743541 23 8 0 2.759051 0.590300 -0.960185 24 6 0 3.651051 0.844279 0.071230 25 6 0 4.626011 -0.346267 0.260104 26 1 0 5.403777 -0.158078 1.014402 27 1 0 4.070088 -1.241504 0.566070 28 1 0 5.115380 -0.576916 -0.694813 29 6 0 4.460031 2.116792 -0.282976 30 1 0 3.765606 2.939281 -0.497642 31 1 0 5.132618 2.435247 0.526497 32 1 0 5.063672 1.950941 -1.183612 33 6 0 2.920001 1.107581 1.414987 34 1 0 2.245534 1.965832 1.301717 35 1 0 2.312516 0.239755 1.699602 36 1 0 3.610130 1.321311 2.243722 37 35 0 -1.658725 -2.713686 0.151478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4151464 0.2581206 0.1683962 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1107.7345853547 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999908 0.007810 0.005208 0.009835 Ang= 1.56 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21676032. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1232. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2228 557. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1232. Iteration 1 A^-1*A deviation from orthogonality is 8.32D-15 for 2256 2228. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -3080.64429562 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0068 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 0.000067895 0.000135141 -0.000151044 2 6 0.000452729 0.000407194 -0.000167817 3 6 -0.000284049 -0.000177349 0.000157308 4 1 0.000180242 -0.000003180 -0.000076325 5 1 -0.000095099 -0.000096099 0.000002476 6 1 -0.000228019 -0.000315120 -0.000027817 7 6 -0.000228218 0.000168625 -0.000003708 8 1 -0.000111646 -0.000112210 -0.000157215 9 6 0.000406924 -0.000275726 -0.000021626 10 1 0.000040288 0.000025931 0.000178757 11 1 0.000031187 0.000067283 -0.000189789 12 6 -0.000069219 -0.000041718 0.000066597 13 1 -0.000018057 0.000079210 -0.000157184 14 6 0.000029064 -0.000170097 -0.000021446 15 1 0.000091554 -0.000044086 -0.000022168 16 1 -0.000039328 -0.000071860 0.000001428 17 1 -0.000001981 0.000063187 0.000007762 18 1 0.000018756 0.000066891 0.000142716 19 1 -0.000548803 0.000216367 -0.000177427 20 1 0.000229202 0.000152686 0.000106156 21 1 -0.000052512 -0.000072568 0.000003598 22 1 0.000084465 0.000227646 -0.000719419 23 8 -0.000554643 -0.000957194 -0.000225197 24 6 -0.000179421 0.000028468 -0.000073278 25 6 0.000292007 0.000270678 0.000454896 26 1 0.000154587 0.000042418 -0.000186258 27 1 -0.000207808 0.000196201 0.000164561 28 1 -0.000044999 0.000775458 -0.000398174 29 6 0.000329952 0.000283778 0.000133008 30 1 -0.000243253 0.000295921 0.000468636 31 1 0.000304498 0.000045946 0.000215497 32 1 0.000600937 -0.000455178 0.000183288 33 6 -0.000272615 -0.000301288 -0.000185888 34 1 -0.000513504 -0.000004720 0.000109178 35 1 0.000098138 -0.000164550 0.000204000 36 1 0.000056915 0.000098742 -0.000102530 37 35 0.000223832 -0.000384830 0.000464446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957194 RMS 0.000256902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001577628 RMS 0.000333027 Search for a saddle point. Step number 60 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 22 49 55 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03860 0.00091 0.00142 0.00193 0.00255 Eigenvalues --- 0.00317 0.00367 0.00418 0.00556 0.00671 Eigenvalues --- 0.00754 0.01216 0.01408 0.01714 0.02523 Eigenvalues --- 0.02941 0.03393 0.03417 0.03729 0.03993 Eigenvalues --- 0.04194 0.04253 0.04342 0.04360 0.04430 Eigenvalues --- 0.04486 0.04555 0.04581 0.04688 0.04708 Eigenvalues --- 0.04759 0.04806 0.04900 0.04906 0.04939 Eigenvalues --- 0.05317 0.05615 0.05839 0.06153 0.06808 Eigenvalues --- 0.06842 0.07104 0.07277 0.07744 0.08153 Eigenvalues --- 0.08642 0.09593 0.09812 0.10376 0.10964 Eigenvalues --- 0.11530 0.11642 0.11953 0.11955 0.12095 Eigenvalues --- 0.12429 0.12892 0.13139 0.13349 0.13802 Eigenvalues --- 0.13950 0.14371 0.14408 0.14798 0.15154 Eigenvalues --- 0.17044 0.17628 0.18017 0.19197 0.19854 Eigenvalues --- 0.22402 0.24223 0.24462 0.24981 0.25943 Eigenvalues --- 0.27397 0.31649 0.32396 0.32745 0.32834 Eigenvalues --- 0.33018 0.33042 0.33104 0.33244 0.33324 Eigenvalues --- 0.33405 0.33748 0.33930 0.34015 0.34034 Eigenvalues --- 0.34176 0.34222 0.34249 0.34355 0.34681 Eigenvalues --- 0.34803 0.34816 0.35193 0.35238 0.35415 Eigenvalues --- 0.35497 0.36406 0.39020 0.39522 0.40650 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71194 -0.45364 -0.39465 -0.12139 0.11656 D22 A70 D26 A18 A44 1 0.08161 -0.08121 -0.07869 0.07412 0.07387 RFO step: Lambda0=8.974160313D-06 Lambda=-7.94799672D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13184174 RMS(Int)= 0.00639238 Iteration 2 RMS(Cart)= 0.01009908 RMS(Int)= 0.00040488 Iteration 3 RMS(Cart)= 0.00006452 RMS(Int)= 0.00040412 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85545 -0.00001 0.00000 0.00153 0.00157 2.85702 R2 2.89373 0.00017 0.00000 0.00112 0.00074 2.89446 R3 2.08384 0.00018 0.00000 0.00024 0.00024 2.08408 R4 2.07461 0.00002 0.00000 -0.00002 -0.00002 2.07459 R5 2.72179 -0.00019 0.00000 0.00120 0.00120 2.72299 R6 2.05797 -0.00003 0.00000 -0.00015 -0.00015 2.05783 R7 4.44634 0.00028 0.00000 -0.00552 -0.00522 4.44112 R8 2.06652 -0.00007 0.00000 -0.00006 -0.00006 2.06646 R9 2.07119 0.00000 0.00000 0.00016 0.00016 2.07135 R10 2.40887 0.00033 0.00000 -0.00659 -0.00659 2.40228 R11 2.07961 -0.00007 0.00000 -0.00017 -0.00017 2.07943 R12 2.89845 -0.00008 0.00000 0.00015 0.00015 2.89860 R13 2.07142 0.00008 0.00000 0.00088 0.00058 2.07200 R14 2.07942 -0.00002 0.00000 -0.00006 -0.00006 2.07937 R15 2.07965 0.00005 0.00000 0.00006 0.00006 2.07971 R16 2.89927 0.00003 0.00000 -0.00007 -0.00007 2.89921 R17 2.07791 -0.00001 0.00000 -0.00013 -0.00013 2.07777 R18 2.89554 -0.00002 0.00000 -0.00006 -0.00006 2.89548 R19 2.07745 -0.00003 0.00000 0.00003 0.00003 2.07748 R20 2.07336 -0.00002 0.00000 0.00003 0.00003 2.07340 R21 2.07355 0.00001 0.00000 -0.00004 -0.00004 2.07351 R22 2.07183 -0.00001 0.00000 -0.00002 -0.00002 2.07181 R23 5.44157 0.00042 0.00000 0.00989 0.00995 5.45152 R24 2.67934 -0.00034 0.00000 0.00572 0.00572 2.68506 R25 2.62120 0.00126 0.00000 0.00026 0.00026 2.62146 R26 2.92976 0.00026 0.00000 0.00320 0.00320 2.93296 R27 2.92706 -0.00011 0.00000 0.00063 0.00063 2.92770 R28 2.93331 0.00055 0.00000 0.00030 0.00030 2.93360 R29 2.07810 -0.00005 0.00000 -0.00017 -0.00017 2.07793 R30 2.07364 0.00006 0.00000 0.00012 0.00012 2.07376 R31 2.07401 -0.00019 0.00000 -0.00029 -0.00029 2.07371 R32 2.07422 -0.00040 0.00000 -0.00050 -0.00050 2.07373 R33 2.07787 0.00002 0.00000 0.00001 0.00001 2.07788 R34 2.07271 0.00063 0.00000 0.00117 0.00117 2.07387 R35 2.07382 0.00011 0.00000 0.00017 0.00017 2.07400 R36 2.07282 0.00019 0.00000 0.00066 0.00066 2.07348 R37 2.07763 0.00004 0.00000 0.00023 0.00023 2.07787 A1 2.03222 0.00009 0.00000 0.00447 0.00290 2.03512 A2 1.80575 0.00002 0.00000 0.00116 0.00149 1.80724 A3 1.91681 -0.00019 0.00000 -0.00544 -0.00475 1.91206 A4 1.91442 0.00013 0.00000 -0.00158 -0.00074 1.91368 A5 1.93270 -0.00005 0.00000 -0.00146 -0.00140 1.93131 A6 1.84951 0.00001 0.00000 0.00304 0.00282 1.85233 A7 2.05393 -0.00031 0.00000 -0.00504 -0.00489 2.04904 A8 1.98036 0.00012 0.00000 0.00439 0.00433 1.98469 A9 1.82056 0.00004 0.00000 0.00062 0.00005 1.82060 A10 2.00443 0.00032 0.00000 0.00338 0.00336 2.00779 A11 1.94119 -0.00001 0.00000 -0.00570 -0.00500 1.93619 A12 1.59737 -0.00015 0.00000 0.00312 0.00278 1.60015 A13 1.99556 0.00047 0.00000 0.00245 0.00246 1.99802 A14 1.99364 -0.00063 0.00000 -0.00427 -0.00426 1.98937 A15 1.81782 0.00047 0.00000 -0.00194 -0.00193 1.81589 A16 1.93437 0.00001 0.00000 -0.00141 -0.00143 1.93294 A17 1.89572 -0.00048 0.00000 0.00176 0.00175 1.89747 A18 1.81045 0.00015 0.00000 0.00395 0.00394 1.81439 A19 1.90281 0.00007 0.00000 0.00130 0.00135 1.90416 A20 1.97649 -0.00028 0.00000 -0.00526 -0.00411 1.97238 A21 1.89973 0.00013 0.00000 0.00660 0.00457 1.90430 A22 1.90238 0.00029 0.00000 0.00406 0.00363 1.90601 A23 1.85582 -0.00008 0.00000 0.00008 0.00060 1.85642 A24 1.92266 -0.00012 0.00000 -0.00642 -0.00571 1.91695 A25 1.90964 0.00006 0.00000 0.00176 0.00176 1.91140 A26 1.91036 0.00002 0.00000 -0.00211 -0.00211 1.90826 A27 1.97855 -0.00017 0.00000 -0.00014 -0.00014 1.97842 A28 1.85018 -0.00004 0.00000 0.00014 0.00014 1.85032 A29 1.90594 0.00012 0.00000 0.00052 0.00051 1.90645 A30 1.90476 0.00001 0.00000 -0.00015 -0.00015 1.90461 A31 1.90542 -0.00000 0.00000 0.00018 0.00018 1.90559 A32 1.97712 0.00001 0.00000 -0.00004 -0.00004 1.97708 A33 1.90574 -0.00000 0.00000 -0.00040 -0.00040 1.90534 A34 1.90941 0.00004 0.00000 0.00056 0.00056 1.90997 A35 1.85059 0.00000 0.00000 0.00032 0.00032 1.85091 A36 1.91128 -0.00004 0.00000 -0.00059 -0.00059 1.91069 A37 1.93915 0.00003 0.00000 0.00051 0.00051 1.93966 A38 1.94028 -0.00003 0.00000 -0.00058 -0.00058 1.93970 A39 1.94556 -0.00001 0.00000 -0.00000 -0.00000 1.94555 A40 1.87644 0.00000 0.00000 0.00002 0.00002 1.87646 A41 1.87992 0.00000 0.00000 -0.00005 -0.00005 1.87987 A42 1.87946 0.00001 0.00000 0.00010 0.00010 1.87956 A43 1.90839 -0.00001 0.00000 0.04035 0.03704 1.94542 A44 1.97893 0.00102 0.00000 0.00794 0.00794 1.98687 A45 1.93305 0.00100 0.00000 0.00627 0.00626 1.93931 A46 1.89257 -0.00010 0.00000 0.00063 0.00063 1.89320 A47 1.95186 -0.00054 0.00000 -0.00159 -0.00161 1.95025 A48 1.90741 -0.00158 0.00000 -0.01431 -0.01430 1.89311 A49 1.89755 -0.00011 0.00000 -0.00140 -0.00136 1.89619 A50 1.88030 0.00130 0.00000 0.01008 0.01006 1.89036 A51 1.97895 -0.00026 0.00000 -0.00524 -0.00525 1.97370 A52 1.91970 0.00034 0.00000 0.00468 0.00468 1.92438 A53 1.91323 -0.00034 0.00000 -0.00093 -0.00095 1.91228 A54 1.88249 -0.00002 0.00000 0.00047 0.00047 1.88296 A55 1.89379 -0.00009 0.00000 -0.00474 -0.00477 1.88902 A56 1.87239 0.00040 0.00000 0.00634 0.00633 1.87872 A57 1.90700 0.00004 0.00000 0.00727 0.00728 1.91428 A58 1.97041 0.00011 0.00000 0.00059 0.00057 1.97098 A59 1.92942 -0.00063 0.00000 -0.01085 -0.01085 1.91857 A60 1.89014 -0.00001 0.00000 -0.00062 -0.00064 1.88950 A61 1.87643 0.00034 0.00000 0.00244 0.00246 1.87890 A62 1.88772 0.00017 0.00000 0.00140 0.00138 1.88910 A63 1.91002 0.00081 0.00000 0.00500 0.00500 1.91502 A64 1.92970 -0.00039 0.00000 -0.00319 -0.00319 1.92651 A65 1.97130 -0.00018 0.00000 -0.00068 -0.00068 1.97062 A66 1.88089 -0.00017 0.00000 -0.00046 -0.00046 1.88044 A67 1.88763 -0.00026 0.00000 -0.00069 -0.00069 1.88693 A68 1.88164 0.00018 0.00000 -0.00000 -0.00001 1.88163 A69 1.16720 -0.00001 0.00000 -0.01333 -0.01475 1.15245 A70 3.09255 0.00058 0.00000 -0.00904 -0.00904 3.08351 A71 3.31512 -0.00045 0.00000 -0.00805 -0.00805 3.30708 D1 -3.08803 -0.00025 0.00000 0.03502 0.03449 -3.05355 D2 -0.67671 0.00005 0.00000 0.04003 0.03956 -0.63714 D3 1.03519 -0.00007 0.00000 0.04528 0.04414 1.07933 D4 -0.98681 -0.00002 0.00000 0.03641 0.03629 -0.95052 D5 1.42452 0.00028 0.00000 0.04142 0.04136 1.46588 D6 3.13641 0.00016 0.00000 0.04667 0.04594 -3.10083 D7 0.98138 -0.00008 0.00000 0.03821 0.03827 1.01966 D8 -2.89048 0.00023 0.00000 0.04322 0.04335 -2.84713 D9 -1.17859 0.00011 0.00000 0.04847 0.04793 -1.13066 D10 0.78983 0.00024 0.00000 0.08674 0.08652 0.87635 D11 2.91082 0.00048 0.00000 0.08935 0.08937 3.00019 D12 -1.22763 0.00023 0.00000 0.08233 0.08256 -1.14507 D13 -1.25226 0.00006 0.00000 0.08348 0.08323 -1.16903 D14 0.86872 0.00030 0.00000 0.08609 0.08608 0.95480 D15 3.01346 0.00005 0.00000 0.07907 0.07927 3.09273 D16 2.99570 -0.00001 0.00000 0.08159 0.08106 3.07676 D17 -1.16650 0.00023 0.00000 0.08420 0.08391 -1.08259 D18 0.97824 -0.00002 0.00000 0.07717 0.07710 1.05534 D19 3.13666 0.00032 0.00000 0.00761 0.00763 -3.13889 D20 -0.89221 0.00018 0.00000 0.00383 0.00385 -0.88837 D21 1.07045 0.00035 0.00000 0.00543 0.00545 1.07589 D22 0.73510 0.00011 0.00000 0.00219 0.00216 0.73726 D23 2.98941 -0.00004 0.00000 -0.00159 -0.00162 2.98778 D24 -1.33112 0.00014 0.00000 0.00001 -0.00003 -1.33114 D25 -1.04851 0.00013 0.00000 -0.00009 -0.00008 -1.04858 D26 1.20580 -0.00001 0.00000 -0.00387 -0.00386 1.20194 D27 -3.11472 0.00017 0.00000 -0.00228 -0.00226 -3.11699 D28 -0.42291 -0.00003 0.00000 -0.05582 -0.05570 -0.47861 D29 -2.65401 0.00033 0.00000 -0.04643 -0.04658 -2.70060 D30 1.57901 0.00005 0.00000 -0.05024 -0.05036 1.52865 D31 1.55150 0.00081 0.00000 0.05611 0.05610 1.60760 D32 -0.62389 0.00030 0.00000 0.05630 0.05633 -0.56755 D33 -2.67171 0.00048 0.00000 0.05202 0.05199 -2.61972 D34 -1.04462 -0.00003 0.00000 0.02825 0.02766 -1.01696 D35 0.97576 -0.00003 0.00000 0.02822 0.02763 1.00339 D36 3.10667 -0.00012 0.00000 0.02639 0.02580 3.13247 D37 1.07661 0.00009 0.00000 0.02931 0.02922 1.10583 D38 3.09698 0.00009 0.00000 0.02928 0.02919 3.12618 D39 -1.05529 -0.00000 0.00000 0.02745 0.02737 -1.02792 D40 3.10656 0.00009 0.00000 0.02813 0.02880 3.13537 D41 -1.15625 0.00009 0.00000 0.02810 0.02878 -1.12747 D42 0.97467 0.00000 0.00000 0.02628 0.02695 1.00162 D43 0.62633 -0.00025 0.00000 -0.11428 -0.11515 0.51119 D44 -1.42122 -0.00036 0.00000 -0.11919 -0.11938 -1.54060 D45 2.80308 -0.00059 0.00000 -0.12069 -0.12103 2.68205 D46 0.93976 0.00019 0.00000 0.05192 0.05192 0.99168 D47 3.07206 0.00025 0.00000 0.05274 0.05274 3.12480 D48 -1.07618 0.00019 0.00000 0.05166 0.05166 -1.02453 D49 -1.19419 0.00014 0.00000 0.04937 0.04937 -1.14482 D50 0.93811 0.00019 0.00000 0.05019 0.05019 0.98830 D51 3.07305 0.00013 0.00000 0.04911 0.04911 3.12216 D52 3.07379 0.00011 0.00000 0.04901 0.04901 3.12280 D53 -1.07709 0.00017 0.00000 0.04983 0.04983 -1.02726 D54 1.05785 0.00011 0.00000 0.04875 0.04875 1.10659 D55 -1.07175 0.00004 0.00000 0.01604 0.01604 -1.05571 D56 1.01729 0.00004 0.00000 0.01602 0.01602 1.03331 D57 3.11445 0.00002 0.00000 0.01576 0.01576 3.13021 D58 1.05833 0.00007 0.00000 0.01665 0.01665 1.07498 D59 -3.13582 0.00007 0.00000 0.01663 0.01663 -3.11919 D60 -1.03866 0.00005 0.00000 0.01637 0.01637 -1.02229 D61 3.07959 0.00007 0.00000 0.01701 0.01701 3.09660 D62 -1.11456 0.00007 0.00000 0.01700 0.01700 -1.09756 D63 0.98260 0.00005 0.00000 0.01673 0.01673 0.99933 D64 -0.12819 0.00018 0.00000 0.10976 0.11113 -0.01707 D65 1.04671 0.00074 0.00000 0.06118 0.06119 1.10789 D66 3.13956 -0.00065 0.00000 0.04779 0.04779 -3.09583 D67 -1.07282 0.00056 0.00000 0.05966 0.05965 -1.01317 D68 3.06165 -0.00026 0.00000 0.01398 0.01398 3.07563 D69 -1.11222 -0.00022 0.00000 0.01437 0.01436 -1.09786 D70 0.94250 0.00027 0.00000 0.02432 0.02431 0.96681 D71 0.97770 0.00024 0.00000 0.01839 0.01842 0.99612 D72 3.08701 0.00029 0.00000 0.01879 0.01880 3.10581 D73 -1.14145 0.00078 0.00000 0.02874 0.02875 -1.11270 D74 -1.07031 -0.00037 0.00000 0.01514 0.01514 -1.05518 D75 1.03899 -0.00032 0.00000 0.01554 0.01552 1.05451 D76 3.09372 0.00017 0.00000 0.02548 0.02547 3.11918 D77 0.95210 0.00014 0.00000 0.06118 0.06117 1.01327 D78 3.05645 0.00023 0.00000 0.06585 0.06584 3.12229 D79 -1.10956 0.00007 0.00000 0.06022 0.06023 -1.04933 D80 3.06090 0.00035 0.00000 0.06065 0.06066 3.12156 D81 -1.11793 0.00044 0.00000 0.06531 0.06533 -1.05260 D82 0.99924 0.00029 0.00000 0.05969 0.05972 1.05896 D83 -1.16342 0.00009 0.00000 0.05685 0.05682 -1.10661 D84 0.94093 0.00018 0.00000 0.06151 0.06149 1.00242 D85 3.05809 0.00003 0.00000 0.05589 0.05588 3.11397 D86 -1.02749 0.00024 0.00000 0.02486 0.02486 -1.00263 D87 1.04167 0.00029 0.00000 0.02546 0.02545 1.06712 D88 -3.13136 0.00012 0.00000 0.02269 0.02269 -3.10867 D89 3.11579 -0.00059 0.00000 0.01896 0.01896 3.13475 D90 -1.09823 -0.00054 0.00000 0.01955 0.01955 -1.07868 D91 1.01193 -0.00071 0.00000 0.01679 0.01679 1.02872 D92 1.05059 0.00062 0.00000 0.03111 0.03111 1.08170 D93 3.11975 0.00067 0.00000 0.03170 0.03171 -3.13173 D94 -1.05328 0.00050 0.00000 0.02894 0.02894 -1.02433 Item Value Threshold Converged? Maximum Force 0.001578 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.531968 0.001800 NO RMS Displacement 0.135048 0.001200 NO Predicted change in Energy=-4.871738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056484 -0.325405 0.212297 2 6 0 0.187099 -0.103134 1.702025 3 6 0 1.508259 0.141256 2.222730 4 1 0 1.547869 0.292768 3.304982 5 1 0 2.255273 -0.595795 1.906201 6 1 0 -0.597117 0.525260 2.121487 7 6 0 -1.366013 -0.464582 -0.338327 8 1 0 -1.978421 0.371832 0.030756 9 6 0 -1.415888 -0.488537 -1.871202 10 1 0 -0.966629 0.434205 -2.268055 11 1 0 -0.791253 -1.314734 -2.243232 12 6 0 -2.836116 -0.640524 -2.431208 13 1 0 -3.465934 0.173612 -2.044641 14 6 0 -2.886381 -0.640743 -3.962608 15 1 0 -2.494377 0.298957 -4.371425 16 1 0 -2.284011 -1.458332 -4.378136 17 1 0 -3.912003 -0.762307 -4.330458 18 1 0 -3.276615 -1.572808 -2.049912 19 1 0 -1.818322 -1.379251 0.062929 20 1 0 0.537844 0.565302 -0.224979 21 1 0 0.673113 -1.183080 -0.086679 22 1 0 1.873119 1.214293 1.646973 23 8 0 2.360136 2.270952 0.831397 24 6 0 2.137440 3.534554 1.358742 25 6 0 2.900464 3.724369 2.696890 26 1 0 2.799917 4.738246 3.110465 27 1 0 2.531100 3.015506 3.448781 28 1 0 3.967738 3.520414 2.543491 29 6 0 2.653635 4.587132 0.345895 30 1 0 2.140890 4.457331 -0.615595 31 1 0 2.494705 5.621194 0.684276 32 1 0 3.727741 4.443819 0.172271 33 6 0 0.627513 3.796115 1.607017 34 1 0 0.071200 3.673288 0.668955 35 1 0 0.228249 3.073355 2.329611 36 1 0 0.425966 4.805259 1.994365 37 35 0 -0.750067 -2.032856 2.661739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511871 0.000000 3 C 2.523343 1.440945 0.000000 4 H 3.488705 2.139604 1.093524 0.000000 5 H 2.788744 2.135824 1.096114 1.801820 0.000000 6 H 2.189939 1.088955 2.142503 2.460829 3.072335 7 C 1.531684 2.589564 3.897113 4.726308 4.262492 8 H 2.158688 2.776366 4.124906 4.812642 4.730513 9 C 2.556455 3.935233 5.070262 6.015578 5.268558 10 H 2.788533 4.169096 5.135956 6.115672 5.372705 11 H 2.779758 4.241486 5.229960 6.232033 5.197690 12 C 3.931228 5.149003 6.414352 7.279714 6.688599 13 H 4.213100 5.240109 6.553937 7.332863 6.995237 14 C 5.117590 6.467099 7.627764 8.564571 7.802662 15 H 5.282730 6.651225 7.715494 8.675657 7.922648 16 H 5.275749 6.701590 7.778909 8.762418 7.800126 17 H 6.047843 7.323115 8.552189 9.445811 8.772624 18 H 4.217008 5.313595 6.639917 7.445194 6.870747 19 H 2.155876 2.887356 4.247684 4.963648 4.539342 20 H 1.102849 2.069583 2.666984 3.681719 2.973153 21 H 1.097827 2.145217 2.790109 3.800880 2.611456 22 H 2.780131 2.140399 1.271231 1.924575 1.868063 23 O 3.525786 3.334122 2.682743 3.269803 3.063404 24 C 4.532548 4.141792 3.557642 3.826828 4.168139 25 C 5.537336 4.796028 3.873211 3.738339 4.439063 26 H 6.447198 5.678862 4.856827 4.622524 5.495351 27 H 5.268799 4.274507 3.287966 2.898400 3.936640 28 H 5.960092 5.303903 4.191734 4.105281 4.503538 29 C 5.558422 5.470053 4.959860 5.331085 5.427336 30 H 5.282491 5.475993 5.204307 5.750320 5.648595 31 H 6.444356 6.255301 5.776646 6.013046 6.340456 32 H 6.018740 5.962472 5.257617 5.638878 5.529230 33 C 4.388422 3.925192 3.809569 4.000448 4.693399 34 H 4.024711 3.916890 4.117597 4.533994 4.952375 35 H 4.008004 3.238154 3.201102 3.228686 4.213166 36 H 5.443895 4.922889 4.793374 4.831041 5.703115 37 Br 3.092844 2.350141 3.165364 3.332087 3.415853 6 7 8 9 10 6 H 0.000000 7 C 2.760738 0.000000 8 H 2.510517 1.100388 0.000000 9 C 4.199969 1.533874 2.161972 0.000000 10 H 4.406008 2.165912 2.512399 1.100354 0.000000 11 H 4.740679 2.163740 3.069999 1.100535 1.757885 12 C 5.205689 2.563651 2.796743 1.534194 2.162554 13 H 5.070541 2.780011 2.561105 2.161298 2.522766 14 C 6.604279 3.934204 4.218608 2.561150 2.777133 15 H 6.768214 4.257003 4.432913 2.834502 2.603166 16 H 7.001811 4.260319 4.783431 2.824687 3.125641 17 H 7.367082 4.744240 4.903591 3.514752 3.789509 18 H 5.383509 2.794296 3.129874 2.160992 3.067853 19 H 3.058785 1.096453 1.758680 2.167069 3.073677 20 H 2.606846 2.167529 2.536616 2.763638 2.540627 21 H 3.067231 2.176603 3.076064 2.833873 3.172186 22 H 2.608064 4.153555 4.261017 5.108303 4.898995 23 O 3.668395 4.768185 4.803203 5.401590 4.903836 24 C 4.137080 5.580978 5.357860 6.264498 5.692193 25 C 4.774773 6.705422 6.492403 7.566170 7.101427 26 H 5.501560 7.504569 7.168172 8.361177 7.851122 27 H 4.212930 6.452960 6.245614 7.493948 7.181883 28 H 5.476033 7.254927 7.182215 8.033967 7.551400 29 C 5.497173 6.491960 6.270886 6.873059 6.098020 30 H 5.518105 6.049832 5.837619 6.220034 5.345357 31 H 6.131352 7.279253 6.927608 7.691035 6.899416 32 H 6.152962 7.092210 7.011518 7.413558 6.638472 33 C 3.530282 5.090388 4.582708 5.884874 5.372143 34 H 3.530804 4.494682 3.938002 5.097511 4.493860 35 H 2.686510 4.709200 4.177602 5.747790 5.434278 36 H 4.402414 6.035219 5.412219 6.808767 6.262081 37 Br 2.619012 3.440824 3.770073 4.834853 5.516898 11 12 13 14 15 11 H 0.000000 12 C 2.161332 0.000000 13 H 3.067332 1.099510 0.000000 14 C 2.792862 1.532224 2.162788 0.000000 15 H 3.167623 2.182625 2.524591 1.097194 0.000000 16 H 2.608978 2.182695 3.083080 1.097253 1.769848 17 H 3.794835 2.186211 2.509957 1.096354 1.771334 18 H 2.506192 1.099354 1.756659 2.163199 3.082989 19 H 2.525354 2.793267 3.093195 4.229786 4.789251 20 H 3.061760 4.207739 4.415294 5.210540 5.143765 21 H 2.610061 4.255099 4.775555 5.290269 5.530685 22 H 5.350566 6.499908 6.573927 7.586923 7.492262 23 O 5.678181 6.791341 6.827409 7.680259 7.384065 24 C 6.713200 7.518727 7.367275 8.425476 8.047213 25 C 7.964053 8.846356 8.696034 9.843306 9.528842 26 H 8.842914 9.560657 9.309773 10.549685 10.184081 27 H 7.885938 8.760584 8.615013 9.881596 9.684559 28 H 8.302973 9.399652 9.354758 10.325865 9.997639 29 C 7.307725 8.073292 7.914729 8.751322 8.194119 30 H 6.675582 7.352221 7.199228 7.903563 7.272141 31 H 8.214312 8.793918 8.523635 9.474253 8.875656 32 H 7.708236 8.701314 8.654381 9.311101 8.748704 33 C 6.554243 6.927319 6.573693 7.940648 7.597242 34 H 5.839950 6.055780 5.667685 6.986381 6.585874 35 H 6.419159 6.771162 6.417911 7.942762 7.746862 36 H 7.542756 7.738438 7.274105 8.724454 8.328172 37 Br 4.957433 5.676998 5.864678 7.098154 7.612186 16 17 18 19 20 16 H 0.000000 17 H 1.771180 0.000000 18 H 2.533573 2.502303 0.000000 19 H 4.466115 4.905708 2.574525 0.000000 20 H 5.413564 6.198277 4.738353 3.068500 0.000000 21 H 5.218903 6.261789 4.427925 2.503620 1.759051 22 H 7.792728 8.550104 6.924930 4.781465 2.389217 23 O 7.912958 8.670936 7.406038 5.601253 2.710336 24 C 8.797154 9.350175 8.186334 6.439927 3.726035 25 C 10.187991 10.766782 9.420643 7.433144 4.909073 26 H 10.969186 11.431242 10.167750 8.248598 5.801347 27 H 10.220624 10.784341 9.220510 7.049493 4.844903 28 H 10.572663 11.299699 9.976017 7.977367 5.306721 29 C 9.123840 9.674315 8.879899 7.461648 4.580129 30 H 8.290448 8.813759 8.232205 7.085297 4.227319 31 H 9.928939 10.341303 9.619646 8.245878 5.497099 32 H 9.575112 10.283191 9.497310 8.042320 5.037474 33 C 8.479873 8.754430 7.578963 5.928805 3.715160 34 H 7.573221 7.780395 6.791291 5.428233 3.267484 35 H 8.475937 8.729864 7.283621 5.399259 3.593343 36 H 9.337308 9.477297 8.411006 6.856780 4.786987 37 Br 7.227926 7.778365 5.366074 2.884820 4.091734 21 22 23 24 25 21 H 0.000000 22 H 3.192642 0.000000 23 O 3.952119 1.420872 0.000000 24 C 5.146801 2.352988 1.387219 0.000000 25 C 6.065674 2.908306 2.425786 1.552055 0.000000 26 H 7.057416 3.926704 3.387491 2.226271 1.099591 27 H 5.794801 2.631315 2.726589 2.189210 1.097386 28 H 6.316265 3.241815 2.660226 2.180326 1.097362 29 C 6.115957 3.698384 2.384647 1.549270 2.516438 30 H 5.852209 3.963358 2.630989 2.179343 3.476599 31 H 7.085951 4.553452 3.356169 2.221848 2.795209 32 H 6.407792 4.005522 2.650687 2.182552 2.752398 33 C 5.259570 2.866869 2.435096 1.552396 2.521760 34 H 4.951524 3.201576 2.689267 2.182750 3.481359 35 H 4.914631 2.574433 2.726433 2.190958 2.774787 36 H 6.344449 3.887154 3.393556 2.224376 2.790162 37 Br 3.209574 4.295910 5.616608 6.405588 6.817130 26 27 28 29 30 26 H 0.000000 27 H 1.776106 0.000000 28 H 1.779995 1.771556 0.000000 29 C 2.772559 3.480362 2.773839 0.000000 30 H 3.794305 4.330158 3.767627 1.097369 0.000000 31 H 2.599835 3.799134 3.168561 1.099566 1.780288 32 H 3.095242 3.769289 2.555965 1.097446 1.771726 33 C 2.804872 2.761356 3.479957 2.514221 2.769029 34 H 3.813266 3.769776 4.326692 2.758341 2.558985 35 H 3.161498 2.561056 3.772185 3.479819 3.774628 36 H 2.624083 3.122520 3.807429 2.779846 3.142278 37 Br 7.658431 6.072187 7.287694 7.795676 7.824390 31 32 33 34 35 31 H 0.000000 32 H 1.780094 0.000000 33 C 2.769255 3.476986 0.000000 34 H 3.109332 3.769708 1.097511 0.000000 35 H 3.786216 4.333443 1.097239 1.772671 0.000000 36 H 2.581040 3.788454 1.099559 1.778744 1.775097 37 Br 8.545373 8.258059 6.081700 6.099652 5.209684 36 37 36 H 0.000000 37 Br 6.970528 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.749033 0.139523 -0.624457 2 6 0 -0.004597 -1.036946 -0.034973 3 6 0 1.155823 -1.510961 -0.745647 4 1 0 1.655671 -2.364299 -0.278999 5 1 0 0.979728 -1.699089 -1.811041 6 1 0 0.106092 -0.987473 1.047211 7 6 0 -1.906569 0.703999 0.204720 8 1 0 -1.559257 0.881905 1.233591 9 6 0 -2.474631 2.008313 -0.368725 10 1 0 -1.675484 2.762348 -0.428508 11 1 0 -2.808161 1.836682 -1.403363 12 6 0 -3.643106 2.574073 0.448792 13 1 0 -3.316425 2.727773 1.487338 14 6 0 -4.193962 3.889170 -0.112268 15 1 0 -3.421838 4.668611 -0.123748 16 1 0 -4.549752 3.761652 -1.142373 17 1 0 -5.033797 4.260507 0.486714 18 1 0 -4.448982 1.827506 0.491002 19 1 0 -2.700326 -0.049367 0.272525 20 1 0 0.033182 0.908224 -0.740710 21 1 0 -1.085137 -0.109563 -1.639451 22 1 0 1.949832 -0.518238 -0.736728 23 8 0 2.725547 0.657175 -0.925276 24 6 0 3.670236 0.870795 0.067853 25 6 0 4.727376 -0.265399 0.087629 26 1 0 5.529982 -0.094840 0.819636 27 1 0 4.250381 -1.224088 0.327729 28 1 0 5.183377 -0.360422 -0.905969 29 6 0 4.393935 2.209454 -0.222817 30 1 0 3.660803 3.025072 -0.261602 31 1 0 5.149664 2.461245 0.535154 32 1 0 4.890546 2.161596 -1.200301 33 6 0 3.016456 0.964863 1.472722 34 1 0 2.269572 1.768998 1.480569 35 1 0 2.501280 0.027647 1.717986 36 1 0 3.744918 1.167101 2.271140 37 35 0 -1.630338 -2.725091 0.139070 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4176146 0.2540233 0.1671248 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.7262439289 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.004059 -0.003231 -0.006804 Ang= -0.98 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21370683. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 443. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2660 2508. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 443. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 2240 2212. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -3080.64481412 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0068 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 -0.000087575 -0.000097472 -0.000053615 2 6 -0.000053726 -0.000033801 -0.000066681 3 6 0.000014158 0.000041312 -0.000023819 4 1 -0.000036064 0.000010306 0.000026657 5 1 0.000033530 0.000026933 0.000000811 6 1 -0.000032766 -0.000023346 -0.000006079 7 6 0.000111438 -0.000047818 0.000033248 8 1 -0.000022620 0.000084496 -0.000128607 9 6 0.000104753 -0.000038874 0.000022097 10 1 -0.000019108 0.000025043 0.000040170 11 1 0.000015170 0.000028613 -0.000065780 12 6 0.000013332 -0.000010468 0.000000045 13 1 -0.000008737 0.000011780 -0.000054336 14 6 0.000024630 -0.000056645 -0.000007575 15 1 0.000035063 -0.000016625 -0.000007500 16 1 -0.000028963 -0.000020449 -0.000004011 17 1 0.000001184 0.000039851 -0.000002005 18 1 0.000016744 0.000009427 0.000051538 19 1 -0.000089157 0.000149293 0.000231557 20 1 0.000015744 0.000090357 0.000038853 21 1 -0.000015429 0.000005048 -0.000135805 22 1 -0.000088292 0.000016697 -0.000010982 23 8 -0.000105951 0.000072047 -0.000014883 24 6 0.000075207 0.000027820 0.000002876 25 6 0.000153822 -0.000131653 0.000056060 26 1 -0.000007849 0.000011703 0.000011593 27 1 -0.000017938 -0.000035201 0.000006163 28 1 0.000027522 0.000162410 -0.000145358 29 6 -0.000073524 -0.000063651 0.000056357 30 1 -0.000064352 0.000071356 -0.000002041 31 1 0.000072515 0.000012929 0.000062976 32 1 -0.000006168 -0.000062347 0.000067980 33 6 -0.000076869 -0.000051322 -0.000040120 34 1 -0.000013819 -0.000115278 0.000021693 35 1 0.000015699 0.000021747 0.000058962 36 1 -0.000022970 -0.000002653 -0.000002685 37 35 0.000141367 -0.000111567 -0.000017752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231557 RMS 0.000063801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367343 RMS 0.000092691 Search for a saddle point. Step number 61 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 13 14 16 19 20 21 22 23 29 31 32 33 34 36 37 38 40 41 42 43 44 45 46 49 50 52 53 55 56 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03861 0.00073 0.00134 0.00190 0.00287 Eigenvalues --- 0.00350 0.00382 0.00477 0.00541 0.00605 Eigenvalues --- 0.00777 0.01141 0.01406 0.01716 0.02511 Eigenvalues --- 0.02903 0.03378 0.03418 0.03725 0.03998 Eigenvalues --- 0.04191 0.04251 0.04342 0.04363 0.04424 Eigenvalues --- 0.04503 0.04555 0.04575 0.04689 0.04709 Eigenvalues --- 0.04763 0.04804 0.04901 0.04906 0.04939 Eigenvalues --- 0.05339 0.05552 0.05837 0.06124 0.06809 Eigenvalues --- 0.06839 0.07103 0.07279 0.07754 0.08129 Eigenvalues --- 0.08662 0.09590 0.09648 0.10378 0.10962 Eigenvalues --- 0.11526 0.11647 0.11953 0.11954 0.12099 Eigenvalues --- 0.12412 0.12734 0.13132 0.13348 0.13802 Eigenvalues --- 0.13968 0.14372 0.14388 0.14770 0.15154 Eigenvalues --- 0.17044 0.17634 0.17958 0.19259 0.19762 Eigenvalues --- 0.22410 0.24212 0.24468 0.24983 0.25943 Eigenvalues --- 0.27463 0.31663 0.32520 0.32745 0.32833 Eigenvalues --- 0.33019 0.33042 0.33104 0.33243 0.33319 Eigenvalues --- 0.33407 0.33754 0.33929 0.34014 0.34036 Eigenvalues --- 0.34174 0.34223 0.34249 0.34356 0.34682 Eigenvalues --- 0.34804 0.34816 0.35193 0.35239 0.35415 Eigenvalues --- 0.35498 0.36412 0.39021 0.39530 0.40633 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71236 -0.45290 -0.39453 -0.12135 0.11658 A70 D22 D26 A18 A43 1 -0.08205 0.08067 -0.08054 0.07366 -0.07300 RFO step: Lambda0=6.817422842D-10 Lambda=-4.33899790D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18978042 RMS(Int)= 0.01120620 Iteration 2 RMS(Cart)= 0.02454074 RMS(Int)= 0.00054663 Iteration 3 RMS(Cart)= 0.00033659 RMS(Int)= 0.00053258 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00053258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85702 -0.00001 0.00000 0.00029 0.00037 2.85739 R2 2.89446 -0.00023 0.00000 -0.00225 -0.00278 2.89168 R3 2.08408 0.00006 0.00000 -0.00042 -0.00042 2.08366 R4 2.07459 0.00002 0.00000 0.00006 0.00006 2.07466 R5 2.72299 -0.00003 0.00000 -0.00111 -0.00111 2.72188 R6 2.05783 0.00002 0.00000 -0.00007 -0.00007 2.05775 R7 4.44112 0.00000 0.00000 0.00560 0.00580 4.44692 R8 2.06646 0.00003 0.00000 0.00019 0.00019 2.06665 R9 2.07135 -0.00001 0.00000 -0.00012 -0.00012 2.07123 R10 2.40228 -0.00010 0.00000 0.00427 0.00427 2.40655 R11 2.07943 0.00004 0.00000 0.00051 0.00051 2.07994 R12 2.89860 0.00001 0.00000 -0.00009 -0.00009 2.89851 R13 2.07200 0.00003 0.00000 0.00068 0.00042 2.07241 R14 2.07937 -0.00001 0.00000 0.00006 0.00006 2.07943 R15 2.07971 0.00001 0.00000 0.00003 0.00003 2.07974 R16 2.89921 -0.00005 0.00000 -0.00051 -0.00051 2.89870 R17 2.07777 -0.00000 0.00000 -0.00007 -0.00007 2.07770 R18 2.89548 0.00002 0.00000 0.00023 0.00023 2.89571 R19 2.07748 0.00000 0.00000 0.00010 0.00010 2.07758 R20 2.07340 -0.00000 0.00000 0.00009 0.00009 2.07349 R21 2.07351 0.00001 0.00000 -0.00006 -0.00006 2.07345 R22 2.07181 -0.00001 0.00000 -0.00003 -0.00003 2.07178 R23 5.45152 0.00003 0.00000 -0.01538 -0.01520 5.43632 R24 2.68506 -0.00008 0.00000 -0.00881 -0.00881 2.67625 R25 2.62146 -0.00016 0.00000 0.00032 0.00032 2.62178 R26 2.93296 0.00001 0.00000 0.00036 0.00036 2.93332 R27 2.92770 -0.00016 0.00000 -0.00092 -0.00092 2.92678 R28 2.93360 0.00005 0.00000 -0.00005 -0.00005 2.93356 R29 2.07793 0.00001 0.00000 0.00040 0.00040 2.07833 R30 2.07376 0.00003 0.00000 0.00028 0.00028 2.07404 R31 2.07371 0.00002 0.00000 0.00040 0.00040 2.07411 R32 2.07373 0.00003 0.00000 0.00089 0.00089 2.07462 R33 2.07788 0.00001 0.00000 -0.00003 -0.00003 2.07785 R34 2.07387 0.00001 0.00000 -0.00035 -0.00035 2.07352 R35 2.07400 0.00001 0.00000 -0.00030 -0.00030 2.07370 R36 2.07348 0.00001 0.00000 -0.00028 -0.00028 2.07320 R37 2.07787 0.00000 0.00000 -0.00041 -0.00041 2.07745 A1 2.03512 0.00002 0.00000 -0.00273 -0.00490 2.03022 A2 1.80724 0.00003 0.00000 -0.00009 0.00018 1.80742 A3 1.91206 0.00000 0.00000 0.00057 0.00169 1.91375 A4 1.91368 -0.00002 0.00000 -0.00117 0.00008 1.91377 A5 1.93131 -0.00004 0.00000 -0.00019 -0.00021 1.93109 A6 1.85233 0.00001 0.00000 0.00431 0.00400 1.85634 A7 2.04904 -0.00014 0.00000 -0.00084 -0.00071 2.04833 A8 1.98469 0.00006 0.00000 0.00222 0.00211 1.98680 A9 1.82060 0.00004 0.00000 -0.00405 -0.00460 1.81600 A10 2.00779 0.00008 0.00000 -0.00066 -0.00064 2.00715 A11 1.93619 0.00002 0.00000 0.00020 0.00117 1.93736 A12 1.60015 -0.00002 0.00000 0.00354 0.00294 1.60310 A13 1.99802 0.00016 0.00000 0.00105 0.00120 1.99922 A14 1.98937 -0.00008 0.00000 0.00249 0.00243 1.99181 A15 1.81589 -0.00014 0.00000 -0.01459 -0.01455 1.80134 A16 1.93294 -0.00003 0.00000 0.00214 0.00204 1.93498 A17 1.89747 0.00000 0.00000 0.01050 0.01046 1.90793 A18 1.81439 0.00008 0.00000 -0.00241 -0.00247 1.81192 A19 1.90416 0.00007 0.00000 -0.00041 -0.00037 1.90379 A20 1.97238 -0.00023 0.00000 -0.00423 -0.00270 1.96967 A21 1.90430 -0.00000 0.00000 -0.00129 -0.00382 1.90048 A22 1.90601 0.00010 0.00000 0.00126 0.00067 1.90667 A23 1.85642 -0.00002 0.00000 0.00199 0.00282 1.85924 A24 1.91695 0.00010 0.00000 0.00304 0.00371 1.92066 A25 1.91140 -0.00002 0.00000 0.00003 0.00003 1.91143 A26 1.90826 -0.00007 0.00000 -0.00181 -0.00181 1.90645 A27 1.97842 0.00017 0.00000 0.00309 0.00309 1.98151 A28 1.85032 0.00002 0.00000 -0.00013 -0.00013 1.85019 A29 1.90645 -0.00004 0.00000 -0.00099 -0.00099 1.90546 A30 1.90461 -0.00006 0.00000 -0.00040 -0.00040 1.90421 A31 1.90559 0.00002 0.00000 0.00037 0.00037 1.90596 A32 1.97708 -0.00009 0.00000 -0.00104 -0.00104 1.97605 A33 1.90534 0.00003 0.00000 0.00027 0.00027 1.90560 A34 1.90997 0.00004 0.00000 0.00026 0.00026 1.91023 A35 1.85091 -0.00001 0.00000 0.00034 0.00034 1.85125 A36 1.91069 0.00001 0.00000 -0.00011 -0.00011 1.91058 A37 1.93966 0.00002 0.00000 0.00003 0.00003 1.93969 A38 1.93970 -0.00001 0.00000 -0.00012 -0.00012 1.93958 A39 1.94555 0.00001 0.00000 0.00024 0.00024 1.94580 A40 1.87646 -0.00001 0.00000 -0.00010 -0.00010 1.87636 A41 1.87987 -0.00001 0.00000 -0.00015 -0.00015 1.87972 A42 1.87956 -0.00000 0.00000 0.00009 0.00009 1.87965 A43 1.94542 0.00005 0.00000 0.04693 0.04292 1.98834 A44 1.98687 -0.00033 0.00000 -0.00742 -0.00742 1.97945 A45 1.93931 -0.00001 0.00000 -0.00767 -0.00767 1.93164 A46 1.89320 0.00008 0.00000 0.00209 0.00208 1.89528 A47 1.95025 -0.00013 0.00000 0.00244 0.00244 1.95269 A48 1.89311 -0.00021 0.00000 -0.00042 -0.00042 1.89269 A49 1.89619 0.00016 0.00000 0.00214 0.00214 1.89832 A50 1.89036 0.00010 0.00000 0.00155 0.00155 1.89191 A51 1.97370 0.00001 0.00000 0.00213 0.00214 1.97584 A52 1.92438 0.00002 0.00000 -0.00377 -0.00377 1.92061 A53 1.91228 -0.00015 0.00000 0.00049 0.00049 1.91278 A54 1.88296 0.00001 0.00000 0.00136 0.00136 1.88432 A55 1.88902 0.00001 0.00000 -0.00113 -0.00113 1.88789 A56 1.87872 0.00012 0.00000 0.00093 0.00093 1.87965 A57 1.91428 0.00007 0.00000 0.00614 0.00614 1.92041 A58 1.97098 0.00001 0.00000 -0.00139 -0.00139 1.96958 A59 1.91857 -0.00016 0.00000 -0.00487 -0.00487 1.91370 A60 1.88950 -0.00001 0.00000 -0.00025 -0.00025 1.88925 A61 1.87890 0.00006 0.00000 0.00075 0.00076 1.87966 A62 1.88910 0.00003 0.00000 -0.00030 -0.00031 1.88879 A63 1.91502 -0.00002 0.00000 0.00043 0.00043 1.91545 A64 1.92651 -0.00002 0.00000 0.00326 0.00326 1.92978 A65 1.97062 0.00003 0.00000 -0.00240 -0.00240 1.96822 A66 1.88044 -0.00000 0.00000 -0.00028 -0.00029 1.88015 A67 1.88693 0.00003 0.00000 0.00082 0.00082 1.88775 A68 1.88163 -0.00001 0.00000 -0.00183 -0.00182 1.87981 A69 1.15245 -0.00007 0.00000 -0.01927 -0.02124 1.13122 A70 3.08351 -0.00032 0.00000 -0.03211 -0.03208 3.05144 A71 3.30708 -0.00029 0.00000 -0.00752 -0.00746 3.29962 D1 -3.05355 0.00000 0.00000 0.04688 0.04614 -3.00741 D2 -0.63714 0.00002 0.00000 0.04756 0.04688 -0.59027 D3 1.07933 0.00004 0.00000 0.05036 0.04868 1.12801 D4 -0.95052 0.00001 0.00000 0.04378 0.04357 -0.90695 D5 1.46588 0.00003 0.00000 0.04445 0.04431 1.51019 D6 -3.10083 0.00005 0.00000 0.04725 0.04611 -3.05472 D7 1.01966 0.00003 0.00000 0.04887 0.04892 1.06857 D8 -2.84713 0.00005 0.00000 0.04954 0.04966 -2.79747 D9 -1.13066 0.00007 0.00000 0.05234 0.05146 -1.07920 D10 0.87635 0.00010 0.00000 0.09423 0.09375 0.97010 D11 3.00019 0.00013 0.00000 0.09271 0.09253 3.09272 D12 -1.14507 0.00009 0.00000 0.09279 0.09270 -1.05237 D13 -1.16903 0.00007 0.00000 0.09702 0.09667 -1.07236 D14 0.95480 0.00009 0.00000 0.09550 0.09545 1.05025 D15 3.09273 0.00006 0.00000 0.09558 0.09562 -3.09484 D16 3.07676 0.00009 0.00000 0.09258 0.09185 -3.11457 D17 -1.08259 0.00012 0.00000 0.09106 0.09064 -0.99195 D18 1.05534 0.00008 0.00000 0.09114 0.09080 1.14614 D19 -3.13889 0.00004 0.00000 -0.00530 -0.00533 3.13896 D20 -0.88837 0.00007 0.00000 0.00113 0.00108 -0.88728 D21 1.07589 0.00005 0.00000 -0.00914 -0.00922 1.06668 D22 0.73726 0.00003 0.00000 -0.00715 -0.00719 0.73007 D23 2.98778 0.00006 0.00000 -0.00072 -0.00078 2.98701 D24 -1.33114 0.00003 0.00000 -0.01099 -0.01107 -1.34222 D25 -1.04858 0.00000 0.00000 -0.01122 -0.01109 -1.05967 D26 1.20194 0.00003 0.00000 -0.00479 -0.00467 1.19727 D27 -3.11699 0.00001 0.00000 -0.01506 -0.01497 -3.13196 D28 -0.47861 -0.00002 0.00000 -0.06528 -0.06507 -0.54368 D29 -2.70060 0.00012 0.00000 -0.06163 -0.06182 -2.76242 D30 1.52865 0.00004 0.00000 -0.06254 -0.06271 1.46593 D31 1.60760 0.00028 0.00000 0.07467 0.07448 1.68208 D32 -0.56755 0.00029 0.00000 0.08240 0.08263 -0.48492 D33 -2.61972 0.00017 0.00000 0.06829 0.06827 -2.55145 D34 -1.01696 -0.00001 0.00000 0.02122 0.02042 -0.99654 D35 1.00339 -0.00004 0.00000 0.02006 0.01927 1.02265 D36 3.13247 -0.00006 0.00000 0.02034 0.01954 -3.13117 D37 1.10583 -0.00000 0.00000 0.01875 0.01862 1.12445 D38 3.12618 -0.00003 0.00000 0.01760 0.01746 -3.13954 D39 -1.02792 -0.00005 0.00000 0.01787 0.01774 -1.01018 D40 3.13537 0.00008 0.00000 0.02359 0.02452 -3.12330 D41 -1.12747 0.00006 0.00000 0.02244 0.02336 -1.10410 D42 1.00162 0.00003 0.00000 0.02271 0.02364 1.02526 D43 0.51119 -0.00009 0.00000 -0.12949 -0.13069 0.38049 D44 -1.54060 -0.00016 0.00000 -0.12943 -0.12983 -1.67043 D45 2.68205 -0.00032 0.00000 -0.13364 -0.13419 2.54786 D46 0.99168 0.00009 0.00000 0.02639 0.02639 1.01807 D47 3.12480 0.00010 0.00000 0.02629 0.02629 -3.13210 D48 -1.02453 0.00008 0.00000 0.02564 0.02564 -0.99889 D49 -1.14482 0.00003 0.00000 0.02496 0.02496 -1.11986 D50 0.98830 0.00005 0.00000 0.02485 0.02485 1.01315 D51 3.12216 0.00002 0.00000 0.02420 0.02420 -3.13682 D52 3.12280 0.00006 0.00000 0.02588 0.02588 -3.13451 D53 -1.02726 0.00008 0.00000 0.02577 0.02577 -1.00150 D54 1.10659 0.00005 0.00000 0.02512 0.02512 1.13171 D55 -1.05571 0.00003 0.00000 0.02010 0.02010 -1.03561 D56 1.03331 0.00002 0.00000 0.01991 0.01991 1.05322 D57 3.13021 0.00002 0.00000 0.02011 0.02011 -3.13287 D58 1.07498 0.00003 0.00000 0.02005 0.02005 1.09503 D59 -3.11919 0.00002 0.00000 0.01986 0.01986 -3.09932 D60 -1.02229 0.00002 0.00000 0.02006 0.02006 -1.00223 D61 3.09660 0.00004 0.00000 0.02055 0.02054 3.11714 D62 -1.09756 0.00004 0.00000 0.02036 0.02036 -1.07720 D63 0.99933 0.00003 0.00000 0.02055 0.02055 1.01989 D64 -0.01707 0.00009 0.00000 0.12767 0.12953 0.11246 D65 1.10789 0.00037 0.00000 0.15207 0.15207 1.25996 D66 -3.09583 0.00016 0.00000 0.14828 0.14828 -2.94755 D67 -1.01317 0.00026 0.00000 0.15303 0.15304 -0.86014 D68 3.07563 0.00001 0.00000 0.04096 0.04097 3.11660 D69 -1.09786 0.00004 0.00000 0.04146 0.04146 -1.05640 D70 0.96681 0.00010 0.00000 0.04063 0.04063 1.00744 D71 0.99612 0.00004 0.00000 0.04325 0.04324 1.03937 D72 3.10581 0.00008 0.00000 0.04374 0.04374 -3.13363 D73 -1.11270 0.00014 0.00000 0.04291 0.04291 -1.06979 D74 -1.05518 -0.00005 0.00000 0.04045 0.04045 -1.01473 D75 1.05451 -0.00002 0.00000 0.04094 0.04094 1.09546 D76 3.11918 0.00004 0.00000 0.04011 0.04011 -3.12389 D77 1.01327 0.00004 0.00000 0.04359 0.04359 1.05686 D78 3.12229 0.00009 0.00000 0.04668 0.04668 -3.11421 D79 -1.04933 0.00002 0.00000 0.04189 0.04190 -1.00743 D80 3.12156 -0.00005 0.00000 0.03531 0.03530 -3.12632 D81 -1.05260 0.00000 0.00000 0.03840 0.03839 -1.01421 D82 1.05896 -0.00007 0.00000 0.03361 0.03361 1.09257 D83 -1.10661 0.00009 0.00000 0.03848 0.03847 -1.06813 D84 1.00242 0.00013 0.00000 0.04156 0.04156 1.04398 D85 3.11397 0.00007 0.00000 0.03678 0.03678 -3.13243 D86 -1.00263 0.00004 0.00000 0.03366 0.03366 -0.96898 D87 1.06712 0.00001 0.00000 0.03557 0.03557 1.10269 D88 -3.10867 -0.00000 0.00000 0.03391 0.03391 -3.07476 D89 3.13475 0.00003 0.00000 0.04025 0.04025 -3.10818 D90 -1.07868 -0.00000 0.00000 0.04216 0.04217 -1.03651 D91 1.02872 -0.00001 0.00000 0.04051 0.04051 1.06922 D92 1.08170 0.00013 0.00000 0.03872 0.03871 1.12042 D93 -3.13173 0.00010 0.00000 0.04063 0.04063 -3.09110 D94 -1.02433 0.00009 0.00000 0.03897 0.03897 -0.98537 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.874653 0.001800 NO RMS Displacement 0.204800 0.001200 NO Predicted change in Energy=-2.869374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028163 -0.300956 0.218909 2 6 0 0.116804 -0.083346 1.712606 3 6 0 1.424231 0.146182 2.271696 4 1 0 1.434725 0.300320 3.354349 5 1 0 2.174561 -0.595929 1.975721 6 1 0 -0.672600 0.551245 2.112450 7 6 0 -1.380538 -0.360711 -0.375679 8 1 0 -1.924459 0.557123 -0.105161 9 6 0 -1.376975 -0.515069 -1.901716 10 1 0 -0.812487 0.314292 -2.353785 11 1 0 -0.834880 -1.433965 -2.171857 12 6 0 -2.781829 -0.562066 -2.515804 13 1 0 -3.322381 0.358568 -2.252985 14 6 0 -2.770074 -0.729657 -4.038912 15 1 0 -2.232393 0.094945 -4.523545 16 1 0 -2.273636 -1.663777 -4.330227 17 1 0 -3.786840 -0.750876 -4.448419 18 1 0 -3.347587 -1.387593 -2.060699 19 1 0 -1.925368 -1.193495 0.085109 20 1 0 0.571450 0.561922 -0.200696 21 1 0 0.603732 -1.193611 -0.058914 22 1 0 1.806017 1.213105 1.690578 23 8 0 2.272932 2.251389 0.848191 24 6 0 2.113076 3.517279 1.392996 25 6 0 3.119726 3.746156 2.552193 26 1 0 3.045874 4.748503 2.998750 27 1 0 2.952097 3.008237 3.347147 28 1 0 4.144157 3.610992 2.182139 29 6 0 2.389348 4.568275 0.289452 30 1 0 1.679892 4.439661 -0.538425 31 1 0 2.308428 5.602229 0.654700 32 1 0 3.400266 4.424449 -0.112216 33 6 0 0.673638 3.738173 1.930659 34 1 0 -0.053967 3.546858 1.131802 35 1 0 0.458181 3.043547 2.752051 36 1 0 0.511178 4.759036 2.304814 37 35 0 -0.865855 -2.014503 2.630542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512066 0.000000 3 C 2.522473 1.440357 0.000000 4 H 3.488687 2.139962 1.093621 0.000000 5 H 2.789340 2.136898 1.096050 1.803119 0.000000 6 H 2.191532 1.088917 2.141526 2.458881 3.072626 7 C 1.530211 2.584550 3.890020 4.719722 4.268857 8 H 2.157326 2.807354 4.126989 4.828900 4.739363 9 C 2.552902 3.934601 5.069652 6.016372 5.258751 10 H 2.775604 4.190136 5.140646 6.134570 5.338125 11 H 2.782861 4.221248 5.229303 6.220757 5.192441 12 C 3.929744 5.148854 6.411919 7.278855 6.688852 13 H 4.215612 5.267751 6.561110 7.353615 7.000671 14 C 5.113019 6.467747 7.627782 8.567468 7.787369 15 H 5.268560 6.666341 7.716788 8.692017 7.882830 16 H 5.277329 6.687884 7.780460 8.755703 7.790490 17 H 6.044885 7.324088 8.551018 9.447378 8.765380 18 H 4.215813 5.285915 6.625130 7.419050 6.885749 19 H 2.151932 2.837542 4.218496 4.920330 4.554220 20 H 1.102628 2.069734 2.648168 3.667701 2.940642 21 H 1.097860 2.146642 2.810695 3.817427 2.639028 22 H 2.760245 2.129486 1.273492 1.933693 1.868083 23 O 3.456798 3.293492 2.679282 3.284827 3.064020 24 C 4.506026 4.129377 3.551185 3.828301 4.154736 25 C 5.601883 4.938374 3.989135 3.918733 4.481000 26 H 6.506238 5.794858 4.933527 4.744321 5.510783 27 H 5.411656 4.502055 3.417942 3.104075 3.933877 28 H 6.008246 5.485269 4.405784 4.435724 4.649743 29 C 5.411986 5.369116 4.941219 5.340444 5.436786 30 H 5.076929 5.288476 5.137713 5.687525 5.650026 31 H 6.343273 6.184509 5.758899 6.013460 6.338784 32 H 5.814652 5.867820 5.281223 5.734881 5.573691 33 C 4.434105 3.868025 3.685389 3.798023 4.586855 34 H 3.955476 3.680337 3.879307 4.206653 4.779249 35 H 4.217514 3.312770 3.091717 2.973499 4.098101 36 H 5.494345 4.894375 4.702465 4.672752 5.617010 37 Br 3.090548 2.353209 3.168884 3.342899 3.418373 6 7 8 9 10 6 H 0.000000 7 C 2.742923 0.000000 8 H 2.546563 1.100659 0.000000 9 C 4.212683 1.533828 2.162625 0.000000 10 H 4.474703 2.165921 2.520269 1.100388 0.000000 11 H 4.724689 2.162377 3.069666 1.100551 1.757840 12 C 5.206634 2.565988 2.792645 1.533926 2.161610 13 H 5.110332 2.795067 2.570362 2.161305 2.512308 14 C 6.624150 3.935252 4.224366 2.560153 2.785970 15 H 6.832100 4.258881 4.453150 2.824508 2.602327 16 H 6.998409 4.258410 4.785969 2.832172 3.155002 17 H 7.378280 4.746549 4.903388 3.514079 3.790627 18 H 5.322577 2.786227 3.103441 2.160992 3.067417 19 H 2.953584 1.096675 1.760928 2.169901 3.075732 20 H 2.626484 2.166132 2.497741 2.801738 2.571457 21 H 3.064045 2.175176 3.075542 2.789182 3.089641 22 H 2.599919 4.111015 4.191830 5.101235 4.901153 23 O 3.628360 4.654972 4.625744 5.342012 4.850237 24 C 4.132186 5.511112 5.225772 6.268606 5.732051 25 C 4.978209 6.759524 6.532631 7.629919 7.163003 26 H 5.677107 7.555393 7.204591 8.442828 7.949767 27 H 4.549694 6.631815 6.458110 7.661926 7.343709 28 H 5.706843 7.269052 7.168400 8.011564 7.484060 29 C 5.369858 6.240941 5.903727 6.695282 5.944310 30 H 5.261286 5.695286 5.315370 5.979326 5.150354 31 H 6.043509 7.087087 6.629314 7.585433 6.837643 32 H 6.044756 6.769287 6.580954 7.100928 6.298040 33 C 3.464377 5.132220 4.584075 6.081297 5.682251 34 H 3.212176 4.393334 3.737289 5.239449 4.813953 35 H 2.810573 4.975194 4.474700 6.139144 5.927309 36 H 4.375367 6.080743 5.421843 7.005441 6.573460 37 Br 2.624658 3.469480 3.901022 4.801136 5.501786 11 12 13 14 15 11 H 0.000000 12 C 2.160814 0.000000 13 H 3.067151 1.099471 0.000000 14 C 2.779734 1.532346 2.163056 0.000000 15 H 3.133854 2.182789 2.532393 1.097241 0.000000 16 H 2.604111 2.182695 3.082965 1.097222 1.769795 17 H 3.789909 2.186481 2.503301 1.096339 1.771260 18 H 2.515592 1.099409 1.756897 2.163268 3.083373 19 H 2.518112 2.810155 3.134841 4.235118 4.795209 20 H 3.137962 4.227002 4.406264 5.250320 5.173647 21 H 2.567470 4.230505 4.757896 5.238149 5.443979 22 H 5.375846 6.472496 6.525519 7.585644 7.494955 23 O 5.688675 6.691980 6.671402 7.629045 7.335104 24 C 6.775946 7.475284 7.267382 8.449098 8.099440 25 C 8.049175 8.892340 8.721596 9.907841 9.593883 26 H 8.945297 9.621567 9.349167 10.647261 10.300516 27 H 8.033291 8.944225 8.817670 10.063248 9.864786 28 H 8.318635 9.351704 9.273499 10.263981 9.898948 29 C 7.244348 7.805827 7.537207 8.568691 8.033438 30 H 6.594821 6.988150 6.679654 7.666645 7.075571 31 H 8.208400 8.600077 8.225365 9.376244 8.818359 32 H 7.516621 8.298244 8.142989 8.947449 8.362492 33 C 6.771800 7.085431 6.700207 8.213186 7.960834 34 H 6.027652 6.134290 5.683706 7.238929 6.974539 35 H 6.779749 7.158799 6.822914 8.412840 8.298659 36 H 7.759235 7.899137 7.404987 9.007509 8.712486 37 Br 4.837461 5.680264 5.959432 7.053970 7.582754 16 17 18 19 20 16 H 0.000000 17 H 1.771198 0.000000 18 H 2.525947 2.509893 0.000000 19 H 4.453947 4.920759 2.581641 0.000000 20 H 5.486463 6.225856 4.755951 3.065497 0.000000 21 H 5.171500 6.224218 4.433700 2.533198 1.761544 22 H 7.821132 8.533730 6.884428 4.721492 2.350556 23 O 7.925643 8.590024 7.300279 5.484090 2.617156 24 C 8.879294 9.335325 8.112005 6.341214 3.694672 25 C 10.282190 10.813534 9.458345 7.479281 4.920514 26 H 11.096324 11.506063 10.204217 8.277070 5.821227 27 H 10.396060 10.968822 9.394367 7.217002 4.923325 28 H 10.555670 11.220112 9.955590 8.019961 5.266780 29 C 9.051151 9.427943 8.596977 7.201148 4.426722 30 H 8.201225 8.492048 7.845365 6.717078 4.047167 31 H 9.931749 10.176250 9.392631 8.026913 5.399397 32 H 9.330127 9.861092 9.116465 7.743553 4.788438 33 C 8.778734 8.985547 7.640331 5.872158 3.826445 34 H 7.868380 7.971432 6.737121 5.202755 3.328144 35 H 8.931986 9.179576 7.568450 5.544945 3.858758 36 H 9.645283 9.717934 8.469287 6.804151 4.888454 37 Br 7.110356 7.761482 5.344132 2.876778 4.088976 21 22 23 24 25 21 H 0.000000 22 H 3.209126 0.000000 23 O 3.934093 1.416213 0.000000 24 C 5.155448 2.343514 1.387388 0.000000 25 C 6.127757 2.980698 2.419713 1.552245 0.000000 26 H 7.114920 3.968324 3.384955 2.228109 1.099803 27 H 5.896745 2.698188 2.697937 2.186730 1.097532 28 H 6.375040 3.385025 2.670098 2.181013 1.097574 29 C 6.042277 3.682471 2.386148 1.548783 2.515815 30 H 5.755154 3.923649 2.657618 2.183764 3.479366 31 H 7.042632 4.537606 3.356609 2.220419 2.775552 32 H 6.275829 4.013032 2.629725 2.178412 2.763668 33 C 5.318437 2.777749 2.437212 1.552372 2.523830 34 H 4.931776 3.036145 2.678270 2.182928 3.482752 35 H 5.086867 2.508766 2.746911 2.193202 2.759969 36 H 6.405449 3.824595 3.393203 2.222488 2.809208 37 Br 3.172811 4.294169 5.588076 6.403606 7.005440 26 27 28 29 30 26 H 0.000000 27 H 1.777273 0.000000 28 H 1.779610 1.772447 0.000000 29 C 2.793529 3.478492 2.752818 0.000000 30 H 3.804326 4.331876 3.763079 1.097839 0.000000 31 H 2.601393 3.793729 3.109340 1.099552 1.780497 32 H 3.147811 3.764798 2.545417 1.097259 1.772448 33 C 2.790894 2.780399 3.481942 2.515212 2.756993 34 H 3.812933 3.772835 4.327998 2.778963 2.567687 35 H 3.108680 2.564177 3.772694 3.481178 3.777426 36 H 2.627992 3.179598 3.812033 2.761449 3.090616 37 Br 7.821473 6.349661 7.546356 7.707790 7.627543 31 32 33 34 35 31 H 0.000000 32 H 1.779729 0.000000 33 C 2.788425 3.475459 0.000000 34 H 3.167504 3.774847 1.097353 0.000000 35 H 3.790666 4.332065 1.097093 1.772238 0.000000 36 H 2.581465 3.781642 1.099340 1.778967 1.773621 37 Br 8.484965 8.196500 5.996095 5.816711 5.229885 36 37 36 H 0.000000 37 Br 6.919765 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.732664 0.144591 -0.605770 2 6 0 0.003762 -1.040612 -0.023264 3 6 0 1.160182 -1.517548 -0.737304 4 1 0 1.658686 -2.373864 -0.274461 5 1 0 0.985101 -1.697544 -1.804203 6 1 0 0.115389 -1.000645 1.059179 7 6 0 -1.842668 0.745676 0.259176 8 1 0 -1.426122 1.018198 1.240843 9 6 0 -2.489469 1.982638 -0.376591 10 1 0 -1.716496 2.739819 -0.576700 11 1 0 -2.907748 1.709414 -1.357205 12 6 0 -3.594960 2.606586 0.484516 13 1 0 -3.177097 2.886859 1.462102 14 6 0 -4.245141 3.833708 -0.163189 15 1 0 -3.503373 4.618816 -0.356381 16 1 0 -4.709507 3.574949 -1.123034 17 1 0 -5.023805 4.261601 0.479111 18 1 0 -4.364910 1.848818 0.688631 19 1 0 -2.603027 -0.022387 0.445265 20 1 0 0.062688 0.892380 -0.760738 21 1 0 -1.114641 -0.111697 -1.602619 22 1 0 1.945102 -0.514814 -0.722869 23 8 0 2.669157 0.691460 -0.885055 24 6 0 3.663655 0.869627 0.065774 25 6 0 4.848625 -0.099215 -0.192406 26 1 0 5.673533 0.024340 0.524411 27 1 0 4.503342 -1.139443 -0.135104 28 1 0 5.245359 0.065460 -1.202432 29 6 0 4.188408 2.323315 -0.034979 30 1 0 3.372644 3.031897 0.159165 31 1 0 5.002731 2.533339 0.673387 32 1 0 4.559590 2.512025 -1.050158 33 6 0 3.134457 0.638509 1.506743 34 1 0 2.273362 1.292221 1.694784 35 1 0 2.800161 -0.398777 1.632830 36 1 0 3.892999 0.841181 2.276214 37 35 0 -1.641781 -2.715642 0.131834 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4203617 0.2541133 0.1676918 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1106.6900993028 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999960 -0.007837 -0.003346 -0.002876 Ang= -1.03 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21595467. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1757 919. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 5.42D-15 for 1756 1734. Error on total polarization charges = 0.01092 SCF Done: E(RB3LYP) = -3080.64481674 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0068 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 0.000462023 0.000299559 -0.000072760 2 6 0.000406613 0.000124196 0.000039649 3 6 -0.000051765 -0.000173315 0.000087484 4 1 0.000061884 0.000025046 -0.000106545 5 1 -0.000037708 -0.000063083 0.000017345 6 1 -0.000036963 -0.000126253 0.000043967 7 6 -0.000181354 -0.000021892 -0.000006991 8 1 -0.000028467 -0.000160425 -0.000013145 9 6 -0.000051960 -0.000225248 0.000044555 10 1 0.000011057 0.000026879 0.000058245 11 1 0.000029492 0.000018115 -0.000015718 12 6 -0.000065382 -0.000005473 -0.000001307 13 1 0.000010388 0.000004514 0.000000529 14 6 -0.000034265 0.000004754 0.000012514 15 1 -0.000025293 0.000021717 0.000012118 16 1 0.000024578 0.000011280 -0.000001765 17 1 -0.000010679 -0.000024468 0.000002875 18 1 -0.000006032 0.000026587 -0.000001560 19 1 -0.000302822 -0.000060266 -0.000322931 20 1 -0.000046599 -0.000075134 0.000136672 21 1 0.000026479 0.000026711 0.000142847 22 1 0.000127280 0.000034439 -0.000250809 23 8 0.000134904 -0.000453890 -0.000110698 24 6 -0.000084275 -0.000081256 0.000059850 25 6 -0.000198689 0.000349650 -0.000001896 26 1 0.000034516 -0.000000505 -0.000074532 27 1 -0.000019884 0.000144086 0.000046296 28 1 -0.000043244 -0.000042293 0.000168214 29 6 0.000110558 0.000234151 -0.000068574 30 1 0.000118787 -0.000132123 0.000153648 31 1 -0.000123729 0.000005948 -0.000041695 32 1 -0.000092625 0.000097214 0.000017096 33 6 0.000137112 0.000101584 0.000199121 34 1 -0.000134367 0.000123798 -0.000128069 35 1 -0.000020176 -0.000081084 -0.000024758 36 1 0.000023971 0.000024437 -0.000016754 37 35 -0.000123365 0.000022041 0.000017483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462023 RMS 0.000127840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000716194 RMS 0.000155202 Search for a saddle point. Step number 62 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 25 27 29 30 31 32 34 36 37 38 40 41 42 43 44 46 47 48 50 51 52 53 56 58 59 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03865 0.00076 0.00174 0.00204 0.00278 Eigenvalues --- 0.00330 0.00393 0.00438 0.00522 0.00592 Eigenvalues --- 0.00763 0.01164 0.01409 0.01685 0.02517 Eigenvalues --- 0.02911 0.03395 0.03407 0.03730 0.04002 Eigenvalues --- 0.04195 0.04253 0.04342 0.04367 0.04425 Eigenvalues --- 0.04516 0.04556 0.04578 0.04691 0.04711 Eigenvalues --- 0.04758 0.04804 0.04902 0.04906 0.04939 Eigenvalues --- 0.05347 0.05578 0.05843 0.06137 0.06809 Eigenvalues --- 0.06867 0.07103 0.07280 0.07762 0.08132 Eigenvalues --- 0.08687 0.09598 0.09649 0.10380 0.10974 Eigenvalues --- 0.11540 0.11629 0.11953 0.11955 0.12086 Eigenvalues --- 0.12412 0.12735 0.13144 0.13353 0.13802 Eigenvalues --- 0.13992 0.14363 0.14392 0.14770 0.15154 Eigenvalues --- 0.17044 0.17622 0.17952 0.19309 0.19772 Eigenvalues --- 0.22414 0.24208 0.24469 0.24984 0.25941 Eigenvalues --- 0.27531 0.31675 0.32625 0.32746 0.32832 Eigenvalues --- 0.33020 0.33042 0.33105 0.33241 0.33321 Eigenvalues --- 0.33407 0.33759 0.33929 0.34012 0.34038 Eigenvalues --- 0.34175 0.34223 0.34250 0.34356 0.34683 Eigenvalues --- 0.34804 0.34816 0.35193 0.35241 0.35416 Eigenvalues --- 0.35499 0.36418 0.39024 0.39537 0.40636 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71293 -0.45188 -0.39513 -0.11926 0.11660 D22 D26 A70 A43 A18 1 0.08194 -0.08104 -0.08010 -0.07328 0.07320 RFO step: Lambda0=5.174280538D-07 Lambda=-2.16053473D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10503614 RMS(Int)= 0.00340873 Iteration 2 RMS(Cart)= 0.00896270 RMS(Int)= 0.00002089 Iteration 3 RMS(Cart)= 0.00004378 RMS(Int)= 0.00001205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85739 0.00005 0.00000 0.00041 0.00040 2.85779 R2 2.89168 0.00069 0.00000 0.00205 0.00205 2.89372 R3 2.08366 -0.00014 0.00000 -0.00013 -0.00013 2.08353 R4 2.07466 -0.00005 0.00000 -0.00019 -0.00019 2.07447 R5 2.72188 0.00003 0.00000 0.00071 0.00071 2.72259 R6 2.05775 -0.00002 0.00000 0.00001 0.00001 2.05777 R7 4.44692 0.00011 0.00000 -0.00326 -0.00326 4.44366 R8 2.06665 -0.00010 0.00000 -0.00014 -0.00014 2.06650 R9 2.07123 0.00001 0.00000 0.00011 0.00011 2.07135 R10 2.40655 0.00026 0.00000 -0.00463 -0.00463 2.40192 R11 2.07994 -0.00011 0.00000 -0.00033 -0.00033 2.07961 R12 2.89851 -0.00011 0.00000 -0.00012 -0.00012 2.89839 R13 2.07241 -0.00001 0.00000 0.00006 0.00006 2.07248 R14 2.07943 0.00000 0.00000 0.00003 0.00003 2.07946 R15 2.07974 -0.00000 0.00000 -0.00007 -0.00007 2.07967 R16 2.89870 0.00013 0.00000 0.00033 0.00033 2.89902 R17 2.07770 0.00001 0.00000 0.00000 0.00000 2.07770 R18 2.89571 -0.00003 0.00000 -0.00015 -0.00015 2.89556 R19 2.07758 -0.00002 0.00000 -0.00004 -0.00004 2.07754 R20 2.07349 0.00000 0.00000 -0.00003 -0.00003 2.07346 R21 2.07345 -0.00001 0.00000 0.00001 0.00001 2.07346 R22 2.07178 0.00002 0.00000 0.00002 0.00002 2.07180 R23 5.43632 0.00001 0.00000 -0.00276 -0.00275 5.43357 R24 2.67625 0.00004 0.00000 0.00791 0.00791 2.68417 R25 2.62178 0.00072 0.00000 0.00006 0.00006 2.62184 R26 2.93332 0.00004 0.00000 0.00005 0.00005 2.93337 R27 2.92678 0.00009 0.00000 0.00060 0.00060 2.92738 R28 2.93356 -0.00001 0.00000 0.00022 0.00022 2.93378 R29 2.07833 -0.00004 0.00000 -0.00024 -0.00024 2.07809 R30 2.07404 -0.00005 0.00000 -0.00020 -0.00020 2.07383 R31 2.07411 -0.00008 0.00000 -0.00035 -0.00035 2.07376 R32 2.07462 -0.00018 0.00000 -0.00077 -0.00077 2.07384 R33 2.07785 -0.00001 0.00000 0.00000 0.00000 2.07786 R34 2.07352 -0.00009 0.00000 -0.00003 -0.00003 2.07349 R35 2.07370 0.00016 0.00000 0.00045 0.00045 2.07415 R36 2.07320 0.00003 0.00000 0.00019 0.00019 2.07339 R37 2.07745 0.00001 0.00000 0.00018 0.00018 2.07763 A1 2.03022 -0.00005 0.00000 0.00040 0.00039 2.03061 A2 1.80742 -0.00007 0.00000 0.00245 0.00245 1.80987 A3 1.91375 -0.00004 0.00000 -0.00177 -0.00177 1.91198 A4 1.91377 0.00009 0.00000 -0.00010 -0.00009 1.91367 A5 1.93109 0.00006 0.00000 0.00011 0.00011 1.93121 A6 1.85634 0.00001 0.00000 -0.00110 -0.00110 1.85524 A7 2.04833 0.00032 0.00000 0.00133 0.00133 2.04966 A8 1.98680 -0.00010 0.00000 -0.00009 -0.00010 1.98670 A9 1.81600 -0.00013 0.00000 0.00020 0.00020 1.81620 A10 2.00715 -0.00016 0.00000 0.00054 0.00054 2.00769 A11 1.93736 0.00002 0.00000 -0.00116 -0.00115 1.93621 A12 1.60310 -0.00003 0.00000 -0.00178 -0.00178 1.60131 A13 1.99922 -0.00029 0.00000 -0.00112 -0.00105 1.99817 A14 1.99181 0.00019 0.00000 -0.00166 -0.00167 1.99013 A15 1.80134 0.00018 0.00000 0.01037 0.01039 1.81174 A16 1.93498 0.00004 0.00000 -0.00096 -0.00101 1.93398 A17 1.90793 -0.00004 0.00000 -0.00718 -0.00720 1.90073 A18 1.81192 -0.00007 0.00000 0.00114 0.00111 1.81303 A19 1.90379 -0.00010 0.00000 0.00003 0.00003 1.90382 A20 1.96967 0.00030 0.00000 0.00204 0.00204 1.97172 A21 1.90048 0.00015 0.00000 0.00335 0.00335 1.90382 A22 1.90667 -0.00011 0.00000 -0.00062 -0.00062 1.90605 A23 1.85924 0.00001 0.00000 -0.00145 -0.00145 1.85779 A24 1.92066 -0.00027 0.00000 -0.00353 -0.00353 1.91713 A25 1.91143 0.00002 0.00000 0.00027 0.00027 1.91170 A26 1.90645 0.00014 0.00000 0.00074 0.00074 1.90718 A27 1.98151 -0.00032 0.00000 -0.00218 -0.00218 1.97933 A28 1.85019 -0.00005 0.00000 0.00020 0.00020 1.85039 A29 1.90546 0.00010 0.00000 0.00046 0.00046 1.90592 A30 1.90421 0.00013 0.00000 0.00067 0.00067 1.90488 A31 1.90596 -0.00004 0.00000 -0.00041 -0.00041 1.90556 A32 1.97605 0.00015 0.00000 0.00084 0.00084 1.97689 A33 1.90560 -0.00005 0.00000 -0.00020 -0.00020 1.90540 A34 1.91023 -0.00007 0.00000 -0.00019 -0.00019 1.91003 A35 1.85125 0.00002 0.00000 -0.00022 -0.00022 1.85103 A36 1.91058 -0.00002 0.00000 0.00011 0.00011 1.91069 A37 1.93969 -0.00003 0.00000 0.00005 0.00005 1.93974 A38 1.93958 0.00001 0.00000 0.00003 0.00003 1.93961 A39 1.94580 -0.00001 0.00000 -0.00018 -0.00018 1.94562 A40 1.87636 0.00001 0.00000 0.00010 0.00010 1.87646 A41 1.87972 0.00001 0.00000 0.00001 0.00001 1.87973 A42 1.87965 0.00001 0.00000 -0.00000 -0.00000 1.87964 A43 1.98834 -0.00016 0.00000 -0.00467 -0.00469 1.98366 A44 1.97945 0.00060 0.00000 0.00549 0.00549 1.98494 A45 1.93164 0.00037 0.00000 0.00571 0.00571 1.93735 A46 1.89528 -0.00014 0.00000 -0.00123 -0.00123 1.89404 A47 1.95269 0.00002 0.00000 -0.00028 -0.00028 1.95241 A48 1.89269 -0.00004 0.00000 -0.00096 -0.00097 1.89172 A49 1.89832 -0.00025 0.00000 -0.00215 -0.00216 1.89617 A50 1.89191 0.00004 0.00000 -0.00124 -0.00124 1.89067 A51 1.97584 -0.00007 0.00000 -0.00223 -0.00223 1.97361 A52 1.92061 0.00007 0.00000 0.00245 0.00245 1.92306 A53 1.91278 0.00019 0.00000 0.00083 0.00083 1.91360 A54 1.88432 -0.00004 0.00000 -0.00089 -0.00089 1.88344 A55 1.88789 -0.00006 0.00000 -0.00036 -0.00036 1.88753 A56 1.87965 -0.00010 0.00000 0.00024 0.00023 1.87988 A57 1.92041 -0.00022 0.00000 -0.00380 -0.00380 1.91661 A58 1.96958 0.00005 0.00000 0.00114 0.00114 1.97072 A59 1.91370 0.00012 0.00000 0.00210 0.00209 1.91580 A60 1.88925 0.00006 0.00000 0.00040 0.00040 1.88965 A61 1.87966 0.00001 0.00000 -0.00012 -0.00012 1.87954 A62 1.88879 -0.00003 0.00000 0.00028 0.00027 1.88906 A63 1.91545 0.00006 0.00000 -0.00029 -0.00029 1.91516 A64 1.92978 -0.00001 0.00000 -0.00111 -0.00111 1.92866 A65 1.96822 -0.00009 0.00000 0.00073 0.00073 1.96895 A66 1.88015 0.00001 0.00000 0.00027 0.00026 1.88041 A67 1.88775 -0.00004 0.00000 -0.00056 -0.00056 1.88719 A68 1.87981 0.00006 0.00000 0.00098 0.00098 1.88079 A69 1.13122 0.00020 0.00000 0.00369 0.00368 1.13490 A70 3.05144 0.00048 0.00000 0.02566 0.02568 3.07711 A71 3.29962 0.00017 0.00000 0.00618 0.00621 3.30583 D1 -3.00741 -0.00000 0.00000 -0.00721 -0.00722 -3.01463 D2 -0.59027 0.00000 0.00000 -0.00476 -0.00477 -0.59503 D3 1.12801 -0.00013 0.00000 -0.00672 -0.00673 1.12128 D4 -0.90695 0.00003 0.00000 -0.00536 -0.00536 -0.91231 D5 1.51019 0.00004 0.00000 -0.00291 -0.00291 1.50729 D6 -3.05472 -0.00009 0.00000 -0.00487 -0.00487 -3.05959 D7 1.06857 -0.00001 0.00000 -0.00614 -0.00614 1.06244 D8 -2.79747 -0.00000 0.00000 -0.00369 -0.00369 -2.80116 D9 -1.07920 -0.00013 0.00000 -0.00565 -0.00565 -1.08485 D10 0.97010 -0.00002 0.00000 -0.00403 -0.00404 0.96606 D11 3.09272 -0.00003 0.00000 -0.00344 -0.00345 3.08927 D12 -1.05237 -0.00006 0.00000 -0.00417 -0.00417 -1.05654 D13 -1.07236 0.00004 0.00000 -0.00739 -0.00739 -1.07976 D14 1.05025 0.00003 0.00000 -0.00680 -0.00680 1.04345 D15 -3.09484 0.00000 0.00000 -0.00753 -0.00752 -3.10236 D16 -3.11457 -0.00007 0.00000 -0.00606 -0.00606 -3.12064 D17 -0.99195 -0.00007 0.00000 -0.00547 -0.00547 -0.99743 D18 1.14614 -0.00010 0.00000 -0.00620 -0.00620 1.13995 D19 3.13896 -0.00008 0.00000 0.00703 0.00705 -3.13718 D20 -0.88728 -0.00011 0.00000 0.00299 0.00299 -0.88430 D21 1.06668 0.00000 0.00000 0.00960 0.00959 1.07627 D22 0.73007 -0.00011 0.00000 0.00481 0.00482 0.73489 D23 2.98701 -0.00015 0.00000 0.00076 0.00076 2.98777 D24 -1.34222 -0.00003 0.00000 0.00738 0.00736 -1.33485 D25 -1.05967 -0.00001 0.00000 0.00734 0.00735 -1.05232 D26 1.19727 -0.00004 0.00000 0.00330 0.00330 1.20056 D27 -3.13196 0.00007 0.00000 0.00991 0.00990 -3.12205 D28 -0.54368 -0.00003 0.00000 0.00507 0.00508 -0.53860 D29 -2.76242 -0.00035 0.00000 0.00400 0.00401 -2.75841 D30 1.46593 -0.00017 0.00000 0.00449 0.00449 1.47042 D31 1.68208 -0.00060 0.00000 -0.06869 -0.06877 1.61331 D32 -0.48492 -0.00044 0.00000 -0.07519 -0.07508 -0.56001 D33 -2.55145 -0.00032 0.00000 -0.06440 -0.06442 -2.61588 D34 -0.99654 0.00005 0.00000 0.00364 0.00364 -0.99291 D35 1.02265 0.00009 0.00000 0.00444 0.00444 1.02709 D36 -3.13117 0.00013 0.00000 0.00435 0.00435 -3.12682 D37 1.12445 0.00006 0.00000 0.00460 0.00460 1.12904 D38 -3.13954 0.00009 0.00000 0.00540 0.00540 -3.13414 D39 -1.01018 0.00014 0.00000 0.00531 0.00531 -1.00487 D40 -3.12330 -0.00016 0.00000 0.00047 0.00047 -3.12283 D41 -1.10410 -0.00012 0.00000 0.00127 0.00127 -1.10283 D42 1.02526 -0.00007 0.00000 0.00118 0.00119 1.02644 D43 0.38049 0.00001 0.00000 0.00818 0.00818 0.38868 D44 -1.67043 0.00004 0.00000 0.00721 0.00722 -1.66321 D45 2.54786 0.00031 0.00000 0.01066 0.01066 2.55852 D46 1.01807 -0.00008 0.00000 0.00218 0.00218 1.02025 D47 -3.13210 -0.00010 0.00000 0.00221 0.00221 -3.12989 D48 -0.99889 -0.00005 0.00000 0.00278 0.00278 -0.99611 D49 -1.11986 0.00004 0.00000 0.00299 0.00299 -1.11687 D50 1.01315 0.00003 0.00000 0.00302 0.00302 1.01617 D51 -3.13682 0.00007 0.00000 0.00359 0.00359 -3.13324 D52 -3.13451 -0.00003 0.00000 0.00213 0.00213 -3.13238 D53 -1.00150 -0.00004 0.00000 0.00216 0.00216 -0.99934 D54 1.13171 0.00000 0.00000 0.00273 0.00273 1.13444 D55 -1.03561 -0.00001 0.00000 -0.00870 -0.00870 -1.04431 D56 1.05322 -0.00000 0.00000 -0.00852 -0.00852 1.04471 D57 -3.13287 0.00000 0.00000 -0.00862 -0.00862 -3.14149 D58 1.09503 -0.00001 0.00000 -0.00878 -0.00878 1.08624 D59 -3.09932 -0.00001 0.00000 -0.00860 -0.00860 -3.10793 D60 -1.00223 0.00000 0.00000 -0.00871 -0.00871 -1.01094 D61 3.11714 -0.00004 0.00000 -0.00909 -0.00909 3.10805 D62 -1.07720 -0.00004 0.00000 -0.00891 -0.00891 -1.08612 D63 1.01989 -0.00003 0.00000 -0.00902 -0.00902 1.01087 D64 0.11246 -0.00003 0.00000 -0.00882 -0.00880 0.10365 D65 1.25996 -0.00029 0.00000 -0.07041 -0.07041 1.18955 D66 -2.94755 -0.00021 0.00000 -0.06897 -0.06897 -3.01652 D67 -0.86014 -0.00024 0.00000 -0.07148 -0.07148 -0.93162 D68 3.11660 -0.00007 0.00000 -0.01817 -0.01817 3.09843 D69 -1.05640 -0.00012 0.00000 -0.01907 -0.01907 -1.07547 D70 1.00744 -0.00008 0.00000 -0.01681 -0.01681 0.99063 D71 1.03937 -0.00009 0.00000 -0.01945 -0.01945 1.01992 D72 -3.13363 -0.00013 0.00000 -0.02034 -0.02035 3.12921 D73 -1.06979 -0.00009 0.00000 -0.01809 -0.01808 -1.08788 D74 -1.01473 0.00003 0.00000 -0.01623 -0.01623 -1.03096 D75 1.09546 -0.00002 0.00000 -0.01713 -0.01714 1.07832 D76 -3.12389 0.00002 0.00000 -0.01487 -0.01487 -3.13876 D77 1.05686 -0.00018 0.00000 -0.02171 -0.02171 1.03516 D78 -3.11421 -0.00022 0.00000 -0.02312 -0.02312 -3.13733 D79 -1.00743 -0.00014 0.00000 -0.02054 -0.02054 -1.02797 D80 -3.12632 0.00015 0.00000 -0.01611 -0.01611 3.14076 D81 -1.01421 0.00011 0.00000 -0.01752 -0.01752 -1.03173 D82 1.09257 0.00020 0.00000 -0.01494 -0.01494 1.07764 D83 -1.06813 -0.00014 0.00000 -0.01989 -0.01989 -1.08802 D84 1.04398 -0.00018 0.00000 -0.02130 -0.02130 1.02267 D85 -3.13243 -0.00010 0.00000 -0.01872 -0.01872 3.13204 D86 -0.96898 0.00006 0.00000 -0.01230 -0.01230 -0.98128 D87 1.10269 0.00011 0.00000 -0.01284 -0.01284 1.08985 D88 -3.07476 0.00013 0.00000 -0.01187 -0.01187 -3.08663 D89 -3.10818 -0.00024 0.00000 -0.01784 -0.01784 -3.12602 D90 -1.03651 -0.00019 0.00000 -0.01838 -0.01838 -1.05489 D91 1.06922 -0.00018 0.00000 -0.01741 -0.01741 1.05182 D92 1.12042 -0.00008 0.00000 -0.01480 -0.01480 1.10561 D93 -3.09110 -0.00003 0.00000 -0.01534 -0.01534 -3.10644 D94 -0.98537 -0.00001 0.00000 -0.01437 -0.01437 -0.99974 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.496613 0.001800 NO RMS Displacement 0.111452 0.001200 NO Predicted change in Energy=-1.122084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053205 -0.306605 0.198304 2 6 0 0.173945 -0.098804 1.691365 3 6 0 1.491996 0.133157 2.224887 4 1 0 1.524041 0.272699 3.309021 5 1 0 2.238879 -0.602450 1.904721 6 1 0 -0.610677 0.527389 2.113270 7 6 0 -1.368903 -0.378760 -0.364954 8 1 0 -1.918420 0.528516 -0.071791 9 6 0 -1.401549 -0.517154 -1.892111 10 1 0 -0.856011 0.322032 -2.349321 11 1 0 -0.858808 -1.428312 -2.185969 12 6 0 -2.822053 -0.569639 -2.469060 13 1 0 -3.361811 0.344759 -2.183794 14 6 0 -2.850967 -0.724302 -3.993226 15 1 0 -2.340492 0.112853 -4.485659 16 1 0 -2.348386 -1.647910 -4.306699 17 1 0 -3.878583 -0.758425 -4.373783 18 1 0 -3.369385 -1.402906 -2.005651 19 1 0 -1.894957 -1.223103 0.096696 20 1 0 0.577698 0.563664 -0.229681 21 1 0 0.632081 -1.191206 -0.097434 22 1 0 1.862710 1.209733 1.659992 23 8 0 2.348018 2.270279 0.849279 24 6 0 2.129108 3.529975 1.387956 25 6 0 2.990070 3.747932 2.661055 26 1 0 2.875404 4.753077 3.092131 27 1 0 2.717138 3.016670 3.432486 28 1 0 4.050070 3.598484 2.419545 29 6 0 2.534729 4.592284 0.335964 30 1 0 1.939396 4.458716 -0.576228 31 1 0 2.393478 5.622995 0.691915 32 1 0 3.590635 4.463667 0.066781 33 6 0 0.636712 3.750758 1.754329 34 1 0 0.009414 3.585199 0.869006 35 1 0 0.320842 3.037577 2.525969 36 1 0 0.435713 4.763754 2.131418 37 35 0 -0.777672 -2.039662 2.617088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512279 0.000000 3 C 2.523995 1.440733 0.000000 4 H 3.489342 2.139529 1.093546 0.000000 5 H 2.788647 2.136148 1.096110 1.802480 0.000000 6 H 2.191661 1.088924 2.142221 2.460022 3.072458 7 C 1.531293 2.585963 3.892825 4.721400 4.268202 8 H 2.158166 2.807177 4.130614 4.831756 4.740128 9 C 2.555480 3.936813 5.073971 6.019528 5.260791 10 H 2.777095 4.191069 5.145114 6.138723 5.341338 11 H 2.788324 4.227042 5.236422 6.226260 5.197255 12 C 3.930792 5.148478 6.413898 7.279030 6.689101 13 H 4.214380 5.264520 6.560540 7.351718 6.998634 14 C 5.116406 6.469615 7.632922 8.570736 7.791480 15 H 5.276859 6.672542 7.727859 8.701563 7.894254 16 H 5.278427 6.688696 7.783467 8.756918 7.792158 17 H 6.047072 7.324214 8.554560 9.448653 8.767399 18 H 4.215853 5.284297 6.624951 7.416131 6.883630 19 H 2.155372 2.843831 4.223753 4.924023 4.554422 20 H 1.102557 2.071786 2.654465 3.674593 2.945337 21 H 1.097760 2.145468 2.808304 3.813469 2.633830 22 H 2.776711 2.136628 1.271043 1.926662 1.866923 23 O 3.511448 3.323891 2.681858 3.274080 3.062424 24 C 4.521503 4.133129 3.555943 3.829679 4.166056 25 C 5.579390 4.865001 3.937139 3.827055 4.479079 26 H 6.476065 5.727196 4.899957 4.684764 5.522388 27 H 5.347956 4.382410 3.357665 2.994679 3.957376 28 H 6.013199 5.405972 4.311626 4.269993 4.603618 29 C 5.493271 5.423718 4.953699 5.340354 5.434499 30 H 5.183232 5.387929 5.172704 5.726291 5.644483 31 H 6.393801 6.218055 5.770701 6.019205 6.344364 32 H 5.940220 5.926988 5.273996 5.687456 5.556151 33 C 4.384505 3.877788 3.746994 3.911689 4.641117 34 H 3.949417 3.778256 3.994128 4.384111 4.855885 35 H 4.083284 3.248851 3.146094 3.115351 4.161083 36 H 5.439832 4.889442 4.750462 4.768730 5.665592 37 Br 3.089395 2.351483 3.166443 3.335216 3.416523 6 7 8 9 10 6 H 0.000000 7 C 2.745470 0.000000 8 H 2.546504 1.100483 0.000000 9 C 4.214217 1.533763 2.161977 0.000000 10 H 4.474045 2.166075 2.521605 1.100402 0.000000 11 H 4.729671 2.162834 3.069479 1.100513 1.757952 12 C 5.204940 2.564243 2.787364 1.534098 2.162114 13 H 5.105570 2.793446 2.564703 2.161157 2.511364 14 C 6.623815 3.934498 4.221001 2.560939 2.788743 15 H 6.834469 4.262145 4.453443 2.829313 2.609861 16 H 6.997683 4.255289 4.780811 2.829372 3.152647 17 H 7.376611 4.744824 4.899551 3.514627 3.794967 18 H 5.319964 2.782569 3.094432 2.160977 3.067664 19 H 2.963135 1.096708 1.759860 2.167295 3.074061 20 H 2.627351 2.166961 2.501353 2.801653 2.570366 21 H 3.063532 2.176137 3.076224 2.794792 3.094398 22 H 2.605513 4.131228 4.214270 5.123960 4.924840 23 O 3.659127 4.723057 4.699425 5.417033 4.928743 24 C 4.128925 5.530550 5.246150 6.293141 5.759260 25 C 4.861825 6.722125 6.475056 7.629456 7.185611 26 H 5.564833 7.503421 7.130081 8.420827 7.947768 27 H 4.360184 6.530331 6.321334 7.602817 7.311482 28 H 5.589990 7.275794 7.159213 8.077686 7.585965 29 C 5.438361 6.359317 6.042433 6.823852 6.078069 30 H 5.402925 5.864354 5.530250 6.136183 5.298143 31 H 6.083617 7.161951 6.717843 7.666867 6.921597 32 H 6.110109 6.944964 6.771580 7.318999 6.539370 33 C 3.474899 5.056359 4.499583 5.972110 5.551966 34 H 3.359004 4.374401 3.734293 5.142361 4.664209 35 H 2.709076 4.783726 4.249474 5.926396 5.703299 36 H 4.363719 5.994494 5.322904 6.888563 6.440067 37 Br 2.621349 3.464206 3.889334 4.800014 5.499905 11 12 13 14 15 11 H 0.000000 12 C 2.161432 0.000000 13 H 3.067378 1.099472 0.000000 14 C 2.780379 1.532266 2.162845 0.000000 15 H 3.139928 2.182743 2.528924 1.097226 0.000000 16 H 2.600877 2.182647 3.082935 1.097226 1.769852 17 H 3.788709 2.186290 2.506017 1.096350 1.771262 18 H 2.517172 1.099387 1.756737 2.163265 3.083275 19 H 2.515208 2.805285 3.132169 4.229683 4.793877 20 H 3.139837 4.225814 4.402977 5.251559 5.180001 21 H 2.577003 4.235799 4.760594 5.246601 5.458322 22 H 5.399755 6.493246 6.543584 7.610396 7.525894 23 O 5.759864 6.768023 6.746058 7.710176 7.422814 24 C 6.803322 7.496493 7.283762 8.476859 8.133473 25 C 8.068519 8.873572 8.683349 9.919579 9.628302 26 H 8.944956 9.577013 9.282861 10.629924 10.303404 27 H 8.007015 8.852824 8.696858 10.006991 9.834063 28 H 8.400983 9.407327 9.312005 10.365058 10.033481 29 C 7.356889 7.950391 7.691543 8.718583 8.190306 30 H 6.714038 7.179037 6.900124 7.841373 7.244834 31 H 8.281335 8.691504 8.321829 9.473274 8.920729 32 H 7.719317 8.537402 8.388504 9.213736 8.650581 33 C 6.677221 6.961745 6.564893 8.076165 7.812524 34 H 5.934809 6.035111 5.584370 7.098934 6.800858 35 H 6.598340 6.916655 6.557062 8.167742 8.049822 36 H 7.658804 7.760317 7.250500 8.856200 8.551251 37 Br 4.842488 5.675330 5.950773 7.051594 7.584507 16 17 18 19 20 16 H 0.000000 17 H 1.771210 0.000000 18 H 2.529286 2.506529 0.000000 19 H 4.447016 4.912828 2.574127 0.000000 20 H 5.484077 6.227355 4.754044 3.068075 0.000000 21 H 5.177806 6.230614 4.438224 2.534685 1.760685 22 H 7.842248 8.558186 6.902003 4.741587 2.374769 23 O 7.999533 8.673176 7.370997 5.547335 2.685278 24 C 8.904355 9.363779 8.129163 6.360204 3.717879 25 C 10.303583 10.815480 9.420825 7.426346 4.931071 26 H 11.090685 11.477494 10.143022 8.212411 5.819370 27 H 10.359191 10.894619 9.281797 7.097506 4.899583 28 H 10.663361 11.313510 9.982213 7.999167 5.318449 29 C 9.183635 9.588659 8.734072 7.314239 4.514388 30 H 8.342204 8.688433 8.036480 6.887536 4.140742 31 H 10.016860 10.282148 9.478963 8.100248 5.453735 32 H 9.578658 10.137953 9.335606 7.901391 4.937176 33 C 8.648265 8.847281 7.533028 5.822060 3.754643 34 H 7.728685 7.840308 6.675411 5.229039 3.264925 35 H 8.704247 8.924762 7.339703 5.381870 3.712119 36 H 9.503157 9.561655 8.343968 6.739033 4.820343 37 Br 7.110517 7.754321 5.337804 2.875321 4.088818 21 22 23 24 25 21 H 0.000000 22 H 3.219861 0.000000 23 O 3.977761 1.420400 0.000000 24 C 5.170785 2.351275 1.387418 0.000000 25 C 6.128985 2.952206 2.424505 1.552270 0.000000 26 H 7.109171 3.953714 3.387153 2.226466 1.099677 27 H 5.874863 2.671479 2.714095 2.188462 1.097425 28 H 6.399919 3.326800 2.669616 2.181506 1.097389 29 C 6.103823 3.694091 2.385385 1.549102 2.515217 30 H 5.818928 3.944927 2.643538 2.180956 3.476942 31 H 7.082296 4.549260 3.356715 2.221508 2.783756 32 H 6.384168 4.013993 2.639575 2.180218 2.757393 33 C 5.277504 2.822902 2.437109 1.552488 2.521994 34 H 4.912816 3.114997 2.682997 2.182994 3.481700 35 H 4.986153 2.543283 2.740343 2.192568 2.765435 36 H 6.361437 3.858708 3.393848 2.223180 2.799491 37 Br 3.174258 4.294907 5.609874 6.401640 6.906089 26 27 28 29 30 26 H 0.000000 27 H 1.776513 0.000000 28 H 1.779128 1.772361 0.000000 29 C 2.781793 3.479121 2.761378 0.000000 30 H 3.797317 4.330608 3.764253 1.097431 0.000000 31 H 2.598085 3.795842 3.134908 1.099554 1.780428 32 H 3.122188 3.766268 2.548553 1.097242 1.772026 33 C 2.793940 2.771871 3.480907 2.514437 2.762188 34 H 3.810528 3.771794 4.327962 2.770482 2.564481 35 H 3.128781 2.562118 3.772677 3.480594 3.776636 36 H 2.622056 3.154359 3.808471 2.767476 3.112146 37 Br 7.727350 6.200409 7.425282 7.756174 7.733605 31 32 33 34 35 31 H 0.000000 32 H 1.779893 0.000000 33 C 2.778529 3.475877 0.000000 34 H 3.141295 3.773648 1.097593 0.000000 35 H 3.787342 4.332770 1.097192 1.772683 0.000000 36 H 2.577461 3.782369 1.099435 1.778878 1.774416 37 Br 8.513448 8.238900 6.022773 5.942588 5.195517 36 37 36 H 0.000000 37 Br 6.927817 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.739003 0.145535 -0.615081 2 6 0 0.007198 -1.033904 -0.032760 3 6 0 1.162695 -1.508468 -0.750623 4 1 0 1.662567 -2.364844 -0.289545 5 1 0 0.982343 -1.690324 -1.816390 6 1 0 0.122560 -0.990833 1.049178 7 6 0 -1.854769 0.738160 0.250204 8 1 0 -1.441647 1.010181 1.233259 9 6 0 -2.509953 1.972946 -0.381036 10 1 0 -1.741865 2.735012 -0.581490 11 1 0 -2.930207 1.700243 -1.360908 12 6 0 -3.615576 2.587144 0.487190 13 1 0 -3.194222 2.868518 1.462961 14 6 0 -4.278997 3.810662 -0.153679 15 1 0 -3.546099 4.605403 -0.341165 16 1 0 -4.739465 3.552528 -1.115574 17 1 0 -5.063145 4.225557 0.490493 18 1 0 -4.378370 1.823010 0.694306 19 1 0 -2.613091 -0.032376 0.434571 20 1 0 0.048631 0.900797 -0.772701 21 1 0 -1.119026 -0.115767 -1.611264 22 1 0 1.955134 -0.514741 -0.740712 23 8 0 2.719572 0.668359 -0.923592 24 6 0 3.670928 0.876689 0.064563 25 6 0 4.798006 -0.187690 -0.015014 26 1 0 5.594119 -0.028824 0.726778 27 1 0 4.383193 -1.191069 0.144679 28 1 0 5.252699 -0.169503 -1.013606 29 6 0 4.303238 2.274792 -0.148068 30 1 0 3.524870 3.046736 -0.097086 31 1 0 5.074912 2.513590 0.597930 32 1 0 4.760513 2.327666 -1.144081 33 6 0 3.047391 0.833926 1.485686 34 1 0 2.236257 1.569944 1.556735 35 1 0 2.619341 -0.155871 1.687936 36 1 0 3.777503 1.051907 2.278263 37 35 0 -1.626601 -2.716645 0.136225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4214944 0.2529554 0.1674061 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1106.1962386616 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999983 0.005635 0.001677 -0.000522 Ang= 0.68 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21659907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1015. Iteration 1 A*A^-1 deviation from orthogonality is 4.35D-15 for 1836 1001. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1015. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2674 2525. Error on total polarization charges = 0.01068 SCF Done: E(RB3LYP) = -3080.64494233 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0068 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 -0.000032758 -0.000037280 0.000002735 2 6 -0.000044890 -0.000067417 -0.000003520 3 6 -0.000005951 0.000048825 0.000043035 4 1 0.000022068 -0.000003189 -0.000001296 5 1 0.000012411 -0.000000929 0.000013854 6 1 0.000003930 -0.000018073 -0.000006901 7 6 -0.000068489 0.000005381 -0.000008680 8 1 0.000022890 0.000002109 0.000019801 9 6 0.000044903 0.000013662 -0.000021040 10 1 -0.000015348 0.000010012 -0.000013055 11 1 0.000011679 0.000006035 0.000000686 12 6 -0.000007384 -0.000006633 0.000006124 13 1 -0.000009906 -0.000014370 0.000007515 14 6 -0.000002612 0.000011097 -0.000003509 15 1 0.000008823 0.000000233 0.000003092 16 1 -0.000003172 -0.000001390 -0.000003276 17 1 0.000000699 0.000008967 0.000000646 18 1 0.000023521 -0.000020412 -0.000010805 19 1 0.000092624 -0.000014258 0.000014619 20 1 -0.000000816 -0.000021534 0.000003751 21 1 0.000034785 0.000013615 -0.000000730 22 1 0.000088231 0.000028060 0.000063383 23 8 -0.000053654 0.000126755 -0.000073337 24 6 0.000013979 0.000059698 0.000084830 25 6 -0.000101049 -0.000059658 0.000026831 26 1 0.000000311 0.000006221 0.000011004 27 1 -0.000019301 -0.000007747 -0.000034110 28 1 0.000029233 -0.000154721 0.000154268 29 6 -0.000061113 -0.000012097 -0.000022594 30 1 -0.000029137 0.000084004 -0.000041712 31 1 -0.000019904 -0.000009752 0.000002329 32 1 0.000034433 0.000034083 -0.000141468 33 6 0.000045308 -0.000026360 0.000003189 34 1 0.000037793 0.000029389 -0.000020519 35 1 -0.000020753 -0.000006840 -0.000039627 36 1 -0.000013973 -0.000017135 0.000021494 37 35 -0.000017411 0.000011649 -0.000037008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154721 RMS 0.000042049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000465484 RMS 0.000076552 Search for a saddle point. Step number 63 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 27 29 30 31 32 34 35 36 37 38 40 41 42 43 44 46 47 48 50 51 52 53 56 57 58 59 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03859 0.00015 0.00059 0.00179 0.00200 Eigenvalues --- 0.00300 0.00317 0.00401 0.00533 0.00586 Eigenvalues --- 0.00871 0.01185 0.01439 0.01699 0.02531 Eigenvalues --- 0.02916 0.03397 0.03440 0.03737 0.04004 Eigenvalues --- 0.04197 0.04255 0.04342 0.04368 0.04427 Eigenvalues --- 0.04516 0.04558 0.04573 0.04692 0.04712 Eigenvalues --- 0.04756 0.04805 0.04902 0.04907 0.04939 Eigenvalues --- 0.05346 0.05608 0.05831 0.06141 0.06810 Eigenvalues --- 0.06870 0.07103 0.07282 0.07764 0.08158 Eigenvalues --- 0.08701 0.09561 0.09600 0.10377 0.10970 Eigenvalues --- 0.11544 0.11622 0.11953 0.11955 0.12088 Eigenvalues --- 0.12421 0.12766 0.13150 0.13347 0.13802 Eigenvalues --- 0.14001 0.14355 0.14393 0.14772 0.15154 Eigenvalues --- 0.17044 0.17626 0.17966 0.19310 0.19788 Eigenvalues --- 0.22420 0.24202 0.24455 0.24984 0.25944 Eigenvalues --- 0.27531 0.31672 0.32622 0.32746 0.32833 Eigenvalues --- 0.33019 0.33043 0.33105 0.33239 0.33322 Eigenvalues --- 0.33406 0.33759 0.33931 0.34015 0.34038 Eigenvalues --- 0.34176 0.34224 0.34251 0.34356 0.34683 Eigenvalues --- 0.34804 0.34816 0.35193 0.35241 0.35416 Eigenvalues --- 0.35499 0.36417 0.39026 0.39537 0.40631 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71269 -0.45170 -0.39536 -0.11900 0.11646 D22 D26 A70 A43 A18 1 0.08152 -0.08108 -0.08035 -0.07326 0.07293 RFO step: Lambda0=1.908807975D-08 Lambda=-3.82927106D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18953180 RMS(Int)= 0.03228006 Iteration 2 RMS(Cart)= 0.16262150 RMS(Int)= 0.00944272 Iteration 3 RMS(Cart)= 0.04018277 RMS(Int)= 0.00040072 Iteration 4 RMS(Cart)= 0.00084469 RMS(Int)= 0.00003344 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00003344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85779 -0.00000 0.00000 0.00099 0.00100 2.85879 R2 2.89372 -0.00000 0.00000 0.00140 0.00138 2.89510 R3 2.08353 -0.00002 0.00000 -0.00005 -0.00005 2.08348 R4 2.07447 0.00000 0.00000 0.00005 0.00005 2.07451 R5 2.72259 0.00004 0.00000 0.00291 0.00291 2.72550 R6 2.05777 -0.00001 0.00000 0.00076 0.00076 2.05853 R7 4.44366 -0.00000 0.00000 -0.01231 -0.01232 4.43134 R8 2.06650 0.00000 0.00000 0.00009 0.00009 2.06659 R9 2.07135 0.00000 0.00000 0.00051 0.00051 2.07186 R10 2.40192 0.00008 0.00000 -0.01166 -0.01166 2.39026 R11 2.07961 0.00000 0.00000 -0.00033 -0.00033 2.07928 R12 2.89839 -0.00001 0.00000 -0.00024 -0.00024 2.89815 R13 2.07248 -0.00004 0.00000 -0.00032 -0.00031 2.07216 R14 2.07946 0.00000 0.00000 0.00001 0.00001 2.07947 R15 2.07967 -0.00000 0.00000 -0.00018 -0.00018 2.07949 R16 2.89902 0.00001 0.00000 0.00016 0.00016 2.89918 R17 2.07770 -0.00000 0.00000 -0.00006 -0.00006 2.07764 R18 2.89556 -0.00001 0.00000 -0.00023 -0.00023 2.89533 R19 2.07754 0.00000 0.00000 0.00003 0.00003 2.07757 R20 2.07346 -0.00000 0.00000 -0.00005 -0.00005 2.07340 R21 2.07346 -0.00000 0.00000 0.00003 0.00003 2.07349 R22 2.07180 0.00000 0.00000 0.00001 0.00001 2.07181 R23 5.43357 -0.00006 0.00000 -0.04009 -0.04008 5.39349 R24 2.68417 0.00008 0.00000 0.02159 0.02159 2.70576 R25 2.62184 -0.00012 0.00000 -0.00334 -0.00334 2.61850 R26 2.93337 0.00004 0.00000 -0.00077 -0.00077 2.93260 R27 2.92738 0.00020 0.00000 0.00027 0.00027 2.92765 R28 2.93378 -0.00008 0.00000 -0.00038 -0.00038 2.93339 R29 2.07809 0.00001 0.00000 -0.00052 -0.00052 2.07757 R30 2.07383 -0.00002 0.00000 -0.00075 -0.00075 2.07308 R31 2.07376 0.00002 0.00000 -0.00084 -0.00084 2.07292 R32 2.07384 0.00004 0.00000 0.00041 0.00041 2.07425 R33 2.07786 -0.00001 0.00000 0.00026 0.00026 2.07812 R34 2.07349 0.00007 0.00000 0.00256 0.00256 2.07605 R35 2.07415 -0.00001 0.00000 -0.00157 -0.00157 2.07258 R36 2.07339 -0.00002 0.00000 0.00073 0.00073 2.07412 R37 2.07763 -0.00001 0.00000 0.00152 0.00152 2.07915 A1 2.03061 -0.00002 0.00000 -0.00175 -0.00181 2.02880 A2 1.80987 -0.00000 0.00000 0.01004 0.01002 1.81989 A3 1.91198 0.00001 0.00000 -0.00380 -0.00374 1.90824 A4 1.91367 0.00002 0.00000 -0.00196 -0.00191 1.91176 A5 1.93121 0.00002 0.00000 0.00087 0.00084 1.93205 A6 1.85524 -0.00001 0.00000 -0.00311 -0.00311 1.85213 A7 2.04966 0.00004 0.00000 0.00189 0.00186 2.05152 A8 1.98670 -0.00002 0.00000 -0.00078 -0.00078 1.98592 A9 1.81620 0.00001 0.00000 -0.00207 -0.00206 1.81414 A10 2.00769 0.00000 0.00000 0.00197 0.00198 2.00968 A11 1.93621 -0.00005 0.00000 -0.00584 -0.00581 1.93040 A12 1.60131 0.00001 0.00000 0.00397 0.00394 1.60525 A13 1.99817 -0.00006 0.00000 -0.00076 -0.00068 1.99749 A14 1.99013 -0.00007 0.00000 -0.00557 -0.00556 1.98458 A15 1.81174 0.00030 0.00000 0.02477 0.02479 1.83653 A16 1.93398 0.00004 0.00000 -0.00539 -0.00554 1.92843 A17 1.90073 -0.00010 0.00000 -0.00821 -0.00831 1.89242 A18 1.81303 -0.00010 0.00000 -0.00330 -0.00334 1.80969 A19 1.90382 -0.00001 0.00000 -0.00002 -0.00004 1.90378 A20 1.97172 0.00006 0.00000 0.00218 0.00224 1.97395 A21 1.90382 -0.00003 0.00000 -0.00419 -0.00426 1.89957 A22 1.90605 -0.00002 0.00000 0.00199 0.00197 1.90802 A23 1.85779 0.00001 0.00000 -0.00056 -0.00052 1.85727 A24 1.91713 -0.00001 0.00000 0.00044 0.00043 1.91756 A25 1.91170 0.00003 0.00000 0.00168 0.00168 1.91338 A26 1.90718 0.00004 0.00000 0.00027 0.00026 1.90744 A27 1.97933 -0.00011 0.00000 -0.00337 -0.00337 1.97596 A28 1.85039 -0.00001 0.00000 0.00095 0.00094 1.85133 A29 1.90592 0.00003 0.00000 0.00100 0.00100 1.90692 A30 1.90488 0.00003 0.00000 -0.00024 -0.00025 1.90464 A31 1.90556 -0.00001 0.00000 -0.00032 -0.00032 1.90524 A32 1.97689 0.00004 0.00000 0.00115 0.00115 1.97803 A33 1.90540 -0.00002 0.00000 -0.00090 -0.00090 1.90450 A34 1.91003 -0.00002 0.00000 -0.00028 -0.00028 1.90975 A35 1.85103 0.00001 0.00000 0.00013 0.00013 1.85116 A36 1.91069 -0.00001 0.00000 0.00015 0.00016 1.91085 A37 1.93974 -0.00000 0.00000 0.00024 0.00024 1.93998 A38 1.93961 0.00000 0.00000 -0.00012 -0.00012 1.93949 A39 1.94562 -0.00001 0.00000 -0.00039 -0.00039 1.94523 A40 1.87646 0.00000 0.00000 0.00018 0.00018 1.87664 A41 1.87973 0.00001 0.00000 0.00009 0.00009 1.87981 A42 1.87964 0.00000 0.00000 0.00001 0.00001 1.87966 A43 1.98366 0.00004 0.00000 0.01237 0.01233 1.99599 A44 1.98494 -0.00022 0.00000 -0.00954 -0.00954 1.97540 A45 1.93735 -0.00018 0.00000 0.01036 0.01037 1.94773 A46 1.89404 0.00002 0.00000 -0.00337 -0.00339 1.89066 A47 1.95241 0.00010 0.00000 -0.01506 -0.01505 1.93736 A48 1.89172 0.00027 0.00000 0.00058 0.00056 1.89229 A49 1.89617 -0.00005 0.00000 0.00201 0.00201 1.89818 A50 1.89067 -0.00015 0.00000 0.00583 0.00580 1.89647 A51 1.97361 0.00002 0.00000 -0.00128 -0.00129 1.97232 A52 1.92306 -0.00011 0.00000 0.00684 0.00684 1.92990 A53 1.91360 0.00018 0.00000 -0.00746 -0.00746 1.90614 A54 1.88344 0.00002 0.00000 -0.00024 -0.00025 1.88319 A55 1.88753 -0.00002 0.00000 0.00343 0.00342 1.89095 A56 1.87988 -0.00010 0.00000 -0.00124 -0.00122 1.87865 A57 1.91661 0.00007 0.00000 -0.00263 -0.00263 1.91399 A58 1.97072 -0.00005 0.00000 0.00190 0.00190 1.97262 A59 1.91580 0.00016 0.00000 0.00215 0.00214 1.91794 A60 1.88965 -0.00005 0.00000 -0.00073 -0.00073 1.88892 A61 1.87954 -0.00010 0.00000 -0.00244 -0.00244 1.87710 A62 1.88906 -0.00003 0.00000 0.00156 0.00155 1.89061 A63 1.91516 -0.00007 0.00000 -0.00288 -0.00291 1.91225 A64 1.92866 0.00003 0.00000 -0.01036 -0.01037 1.91830 A65 1.96895 0.00002 0.00000 0.01068 0.01069 1.97964 A66 1.88041 0.00002 0.00000 -0.00009 -0.00013 1.88028 A67 1.88719 0.00001 0.00000 0.00074 0.00073 1.88792 A68 1.88079 -0.00001 0.00000 0.00177 0.00180 1.88259 A69 1.13490 -0.00002 0.00000 0.00166 0.00161 1.13651 A70 3.07711 0.00047 0.00000 0.03632 0.03636 3.11347 A71 3.30583 0.00010 0.00000 0.01398 0.01403 3.31985 D1 -3.01463 -0.00003 0.00000 -0.00985 -0.00988 -3.02450 D2 -0.59503 -0.00001 0.00000 -0.00515 -0.00518 -0.60021 D3 1.12128 0.00001 0.00000 -0.00188 -0.00194 1.11933 D4 -0.91231 -0.00003 0.00000 -0.00610 -0.00611 -0.91841 D5 1.50729 -0.00000 0.00000 -0.00140 -0.00141 1.50587 D6 -3.05959 0.00001 0.00000 0.00187 0.00183 -3.05776 D7 1.06244 -0.00004 0.00000 -0.00630 -0.00631 1.05612 D8 -2.80116 -0.00001 0.00000 -0.00160 -0.00162 -2.80278 D9 -1.08485 0.00000 0.00000 0.00167 0.00162 -1.08323 D10 0.96606 -0.00001 0.00000 0.01681 0.01677 0.98283 D11 3.08927 -0.00001 0.00000 0.02079 0.02076 3.11003 D12 -1.05654 -0.00001 0.00000 0.01980 0.01975 -1.03679 D13 -1.07976 -0.00001 0.00000 0.00641 0.00639 -1.07336 D14 1.04345 -0.00000 0.00000 0.01039 0.01038 1.05384 D15 -3.10236 -0.00000 0.00000 0.00940 0.00937 -3.09299 D16 -3.12064 -0.00001 0.00000 0.01087 0.01084 -3.10979 D17 -0.99743 -0.00001 0.00000 0.01485 0.01483 -0.98260 D18 1.13995 -0.00001 0.00000 0.01386 0.01382 1.15377 D19 -3.13718 0.00003 0.00000 0.01094 0.01095 -3.12622 D20 -0.88430 -0.00003 0.00000 -0.00287 -0.00287 -0.88717 D21 1.07627 -0.00001 0.00000 0.00517 0.00512 1.08139 D22 0.73489 0.00002 0.00000 0.00729 0.00731 0.74220 D23 2.98777 -0.00005 0.00000 -0.00651 -0.00652 2.98125 D24 -1.33485 -0.00002 0.00000 0.00153 0.00148 -1.33337 D25 -1.05232 0.00003 0.00000 0.00480 0.00485 -1.04747 D26 1.20056 -0.00004 0.00000 -0.00901 -0.00898 1.19159 D27 -3.12205 -0.00001 0.00000 -0.00097 -0.00098 -3.12304 D28 -0.53860 -0.00001 0.00000 -0.00656 -0.00656 -0.54516 D29 -2.75841 -0.00002 0.00000 -0.00397 -0.00399 -2.76240 D30 1.47042 -0.00002 0.00000 -0.00653 -0.00655 1.46388 D31 1.61331 0.00006 0.00000 0.01377 0.01366 1.62697 D32 -0.56001 -0.00009 0.00000 -0.00501 -0.00477 -0.56478 D33 -2.61588 0.00009 0.00000 0.01727 0.01713 -2.59874 D34 -0.99291 -0.00003 0.00000 0.00867 0.00865 -0.98425 D35 1.02709 -0.00001 0.00000 0.01090 0.01088 1.03797 D36 -3.12682 -0.00002 0.00000 0.00848 0.00846 -3.11836 D37 1.12904 -0.00002 0.00000 0.01152 0.01152 1.14056 D38 -3.13414 0.00000 0.00000 0.01375 0.01374 -3.12040 D39 -1.00487 -0.00001 0.00000 0.01133 0.01132 -0.99355 D40 -3.12283 -0.00003 0.00000 0.01225 0.01227 -3.11055 D41 -1.10283 -0.00000 0.00000 0.01447 0.01450 -1.08833 D42 1.02644 -0.00002 0.00000 0.01205 0.01208 1.03853 D43 0.38868 0.00002 0.00000 -0.01877 -0.01884 0.36984 D44 -1.66321 0.00004 0.00000 -0.01629 -0.01634 -1.67955 D45 2.55852 0.00007 0.00000 -0.01857 -0.01861 2.53991 D46 1.02025 -0.00001 0.00000 0.00207 0.00207 1.02232 D47 -3.12989 -0.00001 0.00000 0.00225 0.00225 -3.12764 D48 -0.99611 -0.00001 0.00000 0.00258 0.00258 -0.99354 D49 -1.11687 -0.00000 0.00000 0.00148 0.00148 -1.11539 D50 1.01617 -0.00000 0.00000 0.00167 0.00167 1.01784 D51 -3.13324 0.00000 0.00000 0.00200 0.00200 -3.13124 D52 -3.13238 -0.00002 0.00000 -0.00006 -0.00006 -3.13244 D53 -0.99934 -0.00002 0.00000 0.00012 0.00012 -0.99921 D54 1.13444 -0.00001 0.00000 0.00045 0.00045 1.13489 D55 -1.04431 0.00000 0.00000 -0.02018 -0.02018 -1.06449 D56 1.04471 0.00001 0.00000 -0.01987 -0.01987 1.02484 D57 -3.14149 0.00000 0.00000 -0.02019 -0.02019 3.12150 D58 1.08624 0.00001 0.00000 -0.02002 -0.02002 1.06623 D59 -3.10793 0.00001 0.00000 -0.01970 -0.01970 -3.12763 D60 -1.01094 0.00001 0.00000 -0.02003 -0.02003 -1.03097 D61 3.10805 0.00000 0.00000 -0.01993 -0.01993 3.08812 D62 -1.08612 0.00001 0.00000 -0.01962 -0.01962 -1.10573 D63 1.01087 0.00001 0.00000 -0.01994 -0.01994 0.99093 D64 0.10365 -0.00001 0.00000 0.01663 0.01672 0.12038 D65 1.18955 -0.00037 0.00000 -0.42860 -0.42862 0.76094 D66 -3.01652 -0.00013 0.00000 -0.42382 -0.42385 2.84281 D67 -0.93162 -0.00025 0.00000 -0.42800 -0.42794 -1.35956 D68 3.09843 0.00004 0.00000 -0.08507 -0.08507 3.01336 D69 -1.07547 0.00001 0.00000 -0.08136 -0.08135 -1.15683 D70 0.99063 -0.00006 0.00000 -0.08330 -0.08331 0.90732 D71 1.01992 -0.00004 0.00000 -0.08746 -0.08747 0.93245 D72 3.12921 -0.00008 0.00000 -0.08375 -0.08376 3.04545 D73 -1.08788 -0.00015 0.00000 -0.08569 -0.08571 -1.17359 D74 -1.03096 0.00002 0.00000 -0.09582 -0.09581 -1.12678 D75 1.07832 -0.00002 0.00000 -0.09211 -0.09210 0.98622 D76 -3.13876 -0.00009 0.00000 -0.09405 -0.09405 3.05037 D77 1.03516 0.00007 0.00000 -0.04096 -0.04096 0.99420 D78 -3.13733 0.00003 0.00000 -0.04247 -0.04248 3.10338 D79 -1.02797 0.00006 0.00000 -0.03769 -0.03769 -1.06566 D80 3.14076 0.00003 0.00000 -0.03009 -0.03010 3.11067 D81 -1.03173 -0.00002 0.00000 -0.03161 -0.03162 -1.06334 D82 1.07764 0.00002 0.00000 -0.02682 -0.02683 1.05081 D83 -1.08802 0.00003 0.00000 -0.02419 -0.02418 -1.11220 D84 1.02267 -0.00002 0.00000 -0.02570 -0.02570 0.99697 D85 3.13204 0.00002 0.00000 -0.02092 -0.02091 3.11112 D86 -0.98128 -0.00008 0.00000 -0.04926 -0.04927 -1.03054 D87 1.08985 -0.00009 0.00000 -0.05751 -0.05749 1.03237 D88 -3.08663 -0.00006 0.00000 -0.05529 -0.05530 3.14126 D89 -3.12602 0.00011 0.00000 -0.05380 -0.05381 3.10336 D90 -1.05489 0.00011 0.00000 -0.06205 -0.06203 -1.11691 D91 1.05182 0.00013 0.00000 -0.05983 -0.05984 0.99198 D92 1.10561 -0.00010 0.00000 -0.05882 -0.05883 1.04678 D93 -3.10644 -0.00011 0.00000 -0.06707 -0.06705 3.10969 D94 -0.99974 -0.00008 0.00000 -0.06485 -0.06486 -1.06460 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 1.592212 0.001800 NO RMS Displacement 0.378372 0.001200 NO Predicted change in Energy=-3.199622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104182 -0.290323 0.101176 2 6 0 0.327833 -0.122923 1.587967 3 6 0 1.665655 0.184192 2.030756 4 1 0 1.772922 0.279301 3.114913 5 1 0 2.429440 -0.491006 1.627280 6 1 0 -0.464693 0.428807 2.092075 7 6 0 -1.350179 -0.457435 -0.350485 8 1 0 -1.938394 0.401448 0.005880 9 6 0 -1.497632 -0.577053 -1.872319 10 1 0 -1.044646 0.300501 -2.357708 11 1 0 -0.926787 -1.449058 -2.225403 12 6 0 -2.955776 -0.711953 -2.329848 13 1 0 -3.524553 0.163616 -1.985413 14 6 0 -3.104917 -0.851178 -3.848348 15 1 0 -2.709170 0.030665 -4.367560 16 1 0 -2.558433 -1.726743 -4.220744 17 1 0 -4.155755 -0.965703 -4.139228 18 1 0 -3.409201 -1.582978 -1.835469 19 1 0 -1.772136 -1.345105 0.135724 20 1 0 0.524717 0.627465 -0.341981 21 1 0 0.722854 -1.118422 -0.268460 22 1 0 1.942690 1.299437 1.502192 23 8 0 2.372722 2.430411 0.736626 24 6 0 2.145680 3.639251 1.374742 25 6 0 2.536008 3.575170 2.875347 26 1 0 2.487340 4.553700 3.374143 27 1 0 1.874576 2.887505 3.416732 28 1 0 3.559853 3.192015 2.965999 29 6 0 3.014649 4.722972 0.688738 30 1 0 2.777101 4.763589 -0.382127 31 1 0 2.864555 5.726504 1.112669 32 1 0 4.078136 4.463920 0.782551 33 6 0 0.654249 4.055196 1.264230 34 1 0 0.374713 4.142679 0.207301 35 1 0 0.016761 3.284308 1.715908 36 1 0 0.429130 5.011790 1.758974 37 35 0 -0.396891 -2.157629 2.500988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512809 0.000000 3 C 2.527180 1.442273 0.000000 4 H 3.491672 2.140474 1.093594 0.000000 5 H 2.788564 2.133959 1.096381 1.799289 0.000000 6 H 2.191906 1.089325 2.145223 2.464847 3.072149 7 C 1.532022 2.585579 3.895799 4.722872 4.265935 8 H 2.158645 2.813138 4.139624 4.843023 4.743773 9 C 2.557871 3.938545 5.081326 6.025143 5.260845 10 H 2.777587 4.198969 5.159251 6.155381 5.345642 11 H 2.796164 4.227824 5.244345 6.228534 5.198585 12 C 3.930775 5.145709 6.416819 7.279326 6.686421 13 H 4.210420 5.262322 6.562644 7.354587 6.995006 14 C 5.119728 6.470521 7.641610 8.576613 7.793672 15 H 5.290329 6.686948 7.752490 8.725730 7.912999 16 H 5.275587 6.681609 7.783049 8.751955 7.784941 17 H 6.048490 7.322131 8.560361 9.451021 8.765999 18 H 4.214904 5.274192 6.620027 7.404645 6.875519 19 H 2.152750 2.830655 4.212874 4.907311 4.539545 20 H 1.102530 2.080035 2.669852 3.691795 2.959212 21 H 1.097786 2.143218 2.805721 3.808344 2.626769 22 H 2.805404 2.153654 1.264871 1.915820 1.859639 23 O 3.598953 3.380217 2.687046 3.262404 3.054694 24 C 4.607737 4.183777 3.549396 3.802159 4.147688 25 C 5.343392 4.495473 3.601330 3.391525 4.254740 26 H 6.313186 5.452036 4.644616 4.341438 5.338908 27 H 4.921971 3.847008 3.045074 2.627576 3.863204 28 H 5.681158 4.830501 3.675550 3.420410 4.078559 29 C 5.826592 5.613403 4.921516 5.212909 5.329999 30 H 5.737604 5.810179 5.294166 5.774643 5.636430 31 H 6.696639 6.393485 5.744341 5.905308 6.253924 32 H 6.233731 5.979347 5.068939 5.316480 5.289901 33 C 4.531976 4.203336 4.073717 4.351303 4.893982 34 H 4.442517 4.483725 4.545452 5.033377 5.263960 35 H 3.923390 3.423793 3.525436 3.751185 4.481280 36 H 5.564736 5.138558 4.990848 5.103019 5.856564 37 Br 3.081721 2.344965 3.155843 3.320184 3.395460 6 7 8 9 10 6 H 0.000000 7 C 2.745107 0.000000 8 H 2.554360 1.100306 0.000000 9 C 4.218429 1.533633 2.163185 0.000000 10 H 4.489252 2.167201 2.528937 1.100409 0.000000 11 H 4.730807 2.162845 3.070236 1.100420 1.758508 12 C 5.201945 2.561367 2.780352 1.534182 2.162927 13 H 5.104800 2.790448 2.556895 2.160970 2.511430 14 C 6.625539 3.933088 4.217217 2.561874 2.791610 15 H 6.850042 4.268722 4.456294 2.839608 2.623539 16 H 6.991555 4.248521 4.772630 2.821735 3.142002 17 H 7.375482 4.741747 4.895683 3.515045 3.802116 18 H 5.304999 2.776976 3.080875 2.160402 3.067791 19 H 2.946775 1.096542 1.759246 2.167370 3.074811 20 H 2.634963 2.166175 2.497800 2.807614 2.575454 21 H 3.062077 2.177407 3.076932 2.792133 3.082590 22 H 2.627061 4.166773 4.255366 5.171495 4.982056 23 O 3.727544 4.835438 4.820415 5.552574 5.078369 24 C 4.199472 5.655111 5.388582 6.449368 5.937728 25 C 4.417841 6.462998 6.190850 7.486758 7.136484 26 H 5.231915 7.328770 6.940714 8.350449 7.963589 27 H 3.643088 5.981604 5.687981 7.165822 6.968401 28 H 4.959439 6.958877 6.839612 7.949425 7.609476 29 C 5.702195 6.853344 6.608669 7.416870 6.731788 30 H 5.951574 6.655414 6.435427 7.001177 6.199019 31 H 6.333144 7.625346 7.255998 8.226400 7.534380 32 H 6.215648 7.414183 7.301063 7.971758 7.310142 33 C 3.884334 5.195082 4.653506 5.993853 5.486567 34 H 4.248508 4.944434 4.403163 5.486927 4.832824 35 H 2.920134 4.487666 3.880426 5.484420 5.159848 36 H 4.681197 6.126025 5.471176 6.937858 6.427701 37 Br 2.619439 3.454028 3.892386 4.778667 5.483513 11 12 13 14 15 11 H 0.000000 12 C 2.161256 0.000000 13 H 3.067035 1.099439 0.000000 14 C 2.781305 1.532145 2.162505 0.000000 15 H 3.155202 2.182788 2.521339 1.097197 0.000000 16 H 2.592444 2.182468 3.082783 1.097241 1.769960 17 H 3.784520 2.185908 2.512508 1.096352 1.771296 18 H 2.516419 1.099404 1.756810 2.163285 3.083078 19 H 2.510049 2.807299 3.137902 4.230023 4.801077 20 H 3.156912 4.226048 4.394612 5.258824 5.198026 21 H 2.580749 4.236373 4.757313 5.247747 5.468255 22 H 5.448219 6.536451 6.583633 7.663665 7.596287 23 O 5.891575 6.904390 6.879369 7.861001 7.591912 24 C 6.949244 7.660406 7.451324 8.661027 8.340593 25 C 7.953079 8.696733 8.485051 9.829581 9.619517 26 H 8.890685 9.481040 9.172815 10.613690 10.363181 27 H 7.647686 8.325358 8.108843 9.568411 9.474569 28 H 8.283729 9.259610 9.158411 10.353835 10.152629 29 C 7.881694 8.619527 8.408328 9.439565 8.963593 30 H 7.464143 8.163397 7.964994 8.839594 8.269427 31 H 8.775288 9.337071 9.020229 10.174093 9.671706 32 H 8.310255 9.271062 9.162702 10.064379 9.604421 33 C 6.706268 6.976775 6.570157 8.021364 7.695876 34 H 6.235341 6.410674 5.987087 7.314008 6.881014 35 H 6.231289 6.416714 5.998283 7.603161 7.417915 36 H 7.710793 7.806234 7.290873 8.849064 8.496761 37 Br 4.808496 5.654630 5.941232 7.025260 7.570482 16 17 18 19 20 16 H 0.000000 17 H 1.771232 0.000000 18 H 2.536535 2.499135 0.000000 19 H 4.443279 4.909256 2.573357 0.000000 20 H 5.485701 6.234107 4.753133 3.065089 0.000000 21 H 5.172761 6.229526 4.443558 2.537662 1.758632 22 H 7.884788 8.610895 6.934770 4.760333 2.421398 23 O 8.134725 8.827715 7.493571 5.638746 2.798059 24 C 9.068189 9.556022 8.272475 6.459741 3.826946 25 C 10.218519 10.705302 9.172993 7.090469 4.804733 26 H 11.071861 11.447500 9.978380 7.964069 5.751242 27 H 9.963629 10.406951 8.688448 6.479083 4.588880 28 H 10.643162 11.282796 9.717118 7.551558 5.170271 29 C 9.836722 10.348187 9.348929 7.748593 4.902583 30 H 9.237279 9.747055 8.981172 7.634126 4.709816 31 H 10.649178 11.029633 10.073731 8.512401 5.795778 32 H 10.363461 11.022779 9.973927 8.269754 5.348808 33 C 8.592852 8.805846 7.609781 6.026950 3.787616 34 H 7.915874 8.094012 7.160591 5.893204 3.561031 35 H 8.184503 8.351952 6.931087 5.208512 3.398785 36 H 9.491596 9.567674 8.434677 6.920305 4.862659 37 Br 7.073868 7.722837 5.311223 2.854114 4.085166 21 22 23 24 25 21 H 0.000000 22 H 3.235622 0.000000 23 O 4.040604 1.431825 0.000000 24 C 5.230679 2.352059 1.385653 0.000000 25 C 5.933031 2.723333 2.431309 1.551863 0.000000 26 H 6.968137 3.793556 3.387917 2.224984 1.099403 27 H 5.563682 2.488385 2.764064 2.192794 1.097029 28 H 6.090169 2.887871 2.638072 2.175318 1.096943 29 C 6.347475 3.678505 2.381218 1.549244 2.515513 30 H 6.231445 4.030788 2.618940 2.179315 3.475860 31 H 7.303931 4.538775 3.353734 2.223080 2.800574 32 H 6.597354 3.884838 2.654374 2.182923 2.747332 33 C 5.396311 3.051379 2.423105 1.552285 2.523319 34 H 5.294028 3.495614 2.684042 2.180064 3.480191 35 H 4.880606 2.773912 2.690481 2.185104 2.788460 36 H 6.463456 4.017258 3.389138 2.231152 2.783721 37 Br 3.162850 4.292148 5.642149 6.429380 6.450351 26 27 28 29 30 26 H 0.000000 27 H 1.775810 0.000000 28 H 1.780745 1.770889 0.000000 29 C 2.741916 3.480037 2.797676 0.000000 30 H 3.773271 4.331924 3.780541 1.097648 0.000000 31 H 2.575271 3.787965 3.215883 1.099692 1.780244 32 H 3.042210 3.778845 2.579497 1.098596 1.771713 33 C 2.839095 2.736049 3.476152 2.519644 2.778275 34 H 3.828970 3.758390 4.319640 2.745502 2.550377 35 H 3.234944 2.549850 3.758291 3.480254 3.769549 36 H 2.656095 3.057787 3.817056 2.813135 3.187300 37 Br 7.356842 5.608166 6.670139 7.890851 8.141857 31 32 33 34 35 31 H 0.000000 32 H 1.782099 0.000000 33 C 2.775192 3.481677 0.000000 34 H 3.086665 3.761575 1.096764 0.000000 35 H 3.799756 4.330983 1.097576 1.772237 0.000000 36 H 2.619125 3.816911 1.100237 1.779327 1.776541 37 Br 8.644305 8.174583 6.421344 6.749092 5.513813 36 37 36 H 0.000000 37 Br 7.254892 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.767931 0.172358 -0.592721 2 6 0 0.004785 -0.989360 -0.007988 3 6 0 1.179903 -1.433004 -0.716810 4 1 0 1.690554 -2.284420 -0.258254 5 1 0 1.007608 -1.617956 -1.783656 6 1 0 0.105796 -0.948720 1.075882 7 6 0 -1.914594 0.721896 0.261833 8 1 0 -1.521176 1.012995 1.247306 9 6 0 -2.619503 1.924061 -0.378426 10 1 0 -1.884211 2.715756 -0.586906 11 1 0 -3.031630 1.626355 -1.354360 12 6 0 -3.747200 2.496756 0.489925 13 1 0 -3.334278 2.803077 1.461742 14 6 0 -4.466118 3.685770 -0.155731 15 1 0 -3.773699 4.518127 -0.333435 16 1 0 -4.902097 3.406423 -1.123112 17 1 0 -5.277777 4.057348 0.480766 18 1 0 -4.474904 1.701399 0.705661 19 1 0 -2.638379 -0.081842 0.442237 20 1 0 -0.008232 0.957799 -0.739390 21 1 0 -1.125548 -0.096766 -1.595126 22 1 0 1.966785 -0.442733 -0.707975 23 8 0 2.773790 0.720552 -0.921598 24 6 0 3.733913 0.906150 0.060110 25 6 0 4.443753 -0.425073 0.423775 26 1 0 5.295456 -0.285752 1.104862 27 1 0 3.740679 -1.119112 0.900712 28 1 0 4.809968 -0.901352 -0.494010 29 6 0 4.796635 1.896251 -0.478851 30 1 0 4.310867 2.835737 -0.772495 31 1 0 5.579736 2.129336 0.257184 32 1 0 5.277279 1.478009 -1.373819 33 6 0 3.105233 1.504411 1.347135 34 1 0 2.633105 2.466128 1.112426 35 1 0 2.325067 0.833334 1.728801 36 1 0 3.834304 1.668144 2.154705 37 35 0 -1.579681 -2.713058 0.123129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4307082 0.2443768 0.1648203 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1103.1313658484 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999856 0.016829 0.001723 -0.001225 Ang= 1.94 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21692163. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 671. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1815 993. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 671. Iteration 1 A^-1*A deviation from orthogonality is 9.81D-15 for 1848 1815. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -3080.64422460 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0068 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 -0.000012616 -0.000213100 -0.000131652 2 6 -0.000346154 0.000033234 0.000156650 3 6 0.000920762 -0.000063583 -0.000198811 4 1 -0.000292153 -0.000014768 -0.000101019 5 1 -0.000016386 -0.000073458 -0.000052037 6 1 0.000078266 0.000109574 -0.000013119 7 6 0.000531625 -0.000128337 0.000344564 8 1 0.000049412 0.000147021 -0.000094062 9 6 -0.000252161 0.000079176 0.000116716 10 1 -0.000048868 0.000018688 0.000008515 11 1 0.000100922 0.000063824 0.000010321 12 6 0.000014065 -0.000027800 -0.000040101 13 1 -0.000071756 -0.000057074 0.000034420 14 6 0.000013766 0.000012599 -0.000025142 15 1 0.000080082 -0.000035358 -0.000018769 16 1 -0.000064077 -0.000039298 -0.000009113 17 1 0.000004151 0.000085073 -0.000027069 18 1 0.000058976 -0.000029186 -0.000039529 19 1 -0.000148649 -0.000092545 -0.000222975 20 1 0.000274465 0.000298763 0.000295131 21 1 -0.000128470 -0.000059577 -0.000128523 22 1 -0.000754474 -0.000937064 -0.000592067 23 8 0.000010741 -0.001316988 0.000496988 24 6 0.000108967 0.000113773 -0.000403209 25 6 0.000050722 0.000332701 0.000073991 26 1 -0.000238742 -0.000057917 -0.000063705 27 1 0.000176862 0.000119567 0.000081387 28 1 0.000301174 0.000378242 0.000288481 29 6 0.000342024 0.000521511 0.000001985 30 1 -0.000108802 -0.000006023 0.000152729 31 1 0.000190005 0.000088679 0.000058550 32 1 -0.000664797 0.000258317 0.000100486 33 6 0.000063398 0.000183359 0.000625778 34 1 -0.000534243 -0.000115848 -0.000449753 35 1 0.000025532 0.000078636 -0.000031927 36 1 0.000254940 0.000088628 -0.000185230 37 35 0.000031490 0.000256558 -0.000018879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316988 RMS 0.000281646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002953968 RMS 0.000402081 Search for a saddle point. Step number 64 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03857 0.00056 0.00129 0.00200 0.00244 Eigenvalues --- 0.00301 0.00320 0.00413 0.00538 0.00586 Eigenvalues --- 0.00873 0.01186 0.01440 0.01700 0.02533 Eigenvalues --- 0.02920 0.03395 0.03440 0.03738 0.04005 Eigenvalues --- 0.04198 0.04256 0.04342 0.04368 0.04428 Eigenvalues --- 0.04519 0.04558 0.04573 0.04693 0.04713 Eigenvalues --- 0.04756 0.04805 0.04902 0.04907 0.04939 Eigenvalues --- 0.05355 0.05608 0.05849 0.06143 0.06810 Eigenvalues --- 0.06880 0.07104 0.07284 0.07782 0.08159 Eigenvalues --- 0.08704 0.09598 0.09645 0.10379 0.10976 Eigenvalues --- 0.11546 0.11632 0.11953 0.11956 0.12085 Eigenvalues --- 0.12422 0.12767 0.13154 0.13348 0.13802 Eigenvalues --- 0.14009 0.14355 0.14394 0.14775 0.15154 Eigenvalues --- 0.17044 0.17626 0.17969 0.19329 0.19798 Eigenvalues --- 0.22422 0.24202 0.24455 0.24985 0.25945 Eigenvalues --- 0.27537 0.31676 0.32634 0.32747 0.32833 Eigenvalues --- 0.33019 0.33044 0.33105 0.33239 0.33322 Eigenvalues --- 0.33409 0.33760 0.33934 0.34016 0.34039 Eigenvalues --- 0.34176 0.34224 0.34251 0.34356 0.34683 Eigenvalues --- 0.34805 0.34816 0.35193 0.35241 0.35417 Eigenvalues --- 0.35499 0.36418 0.39031 0.39539 0.40656 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71325 0.45181 0.39562 0.11875 -0.11652 D22 D26 A70 A18 A43 1 -0.08134 0.08126 0.07929 -0.07367 0.07295 RFO step: Lambda0=2.118362912D-05 Lambda=-8.92290100D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18331081 RMS(Int)= 0.01090964 Iteration 2 RMS(Cart)= 0.04875654 RMS(Int)= 0.00061267 Iteration 3 RMS(Cart)= 0.00122245 RMS(Int)= 0.00004324 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00004324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85879 -0.00034 0.00000 -0.00082 -0.00080 2.85800 R2 2.89510 -0.00021 0.00000 -0.00097 -0.00100 2.89410 R3 2.08348 0.00023 0.00000 0.00030 0.00030 2.08378 R4 2.07451 0.00001 0.00000 -0.00001 -0.00001 2.07451 R5 2.72550 -0.00021 0.00000 -0.00306 -0.00306 2.72244 R6 2.05853 0.00000 0.00000 -0.00054 -0.00054 2.05799 R7 4.43134 -0.00024 0.00000 0.01316 0.01316 4.44450 R8 2.06659 -0.00013 0.00000 -0.00040 -0.00040 2.06619 R9 2.07186 0.00005 0.00000 -0.00050 -0.00050 2.07136 R10 2.39026 -0.00048 0.00000 0.01492 0.01491 2.40517 R11 2.07928 0.00007 0.00000 0.00028 0.00028 2.07955 R12 2.89815 -0.00002 0.00000 0.00033 0.00033 2.89847 R13 2.07216 0.00005 0.00000 0.00018 0.00018 2.07234 R14 2.07947 -0.00001 0.00000 -0.00003 -0.00003 2.07944 R15 2.07949 -0.00001 0.00000 0.00014 0.00014 2.07964 R16 2.89918 0.00005 0.00000 -0.00008 -0.00008 2.89910 R17 2.07764 0.00001 0.00000 0.00007 0.00007 2.07771 R18 2.89533 0.00006 0.00000 0.00020 0.00020 2.89553 R19 2.07757 -0.00002 0.00000 -0.00005 -0.00005 2.07753 R20 2.07340 0.00001 0.00000 0.00006 0.00006 2.07346 R21 2.07349 -0.00001 0.00000 -0.00003 -0.00003 2.07345 R22 2.07181 -0.00000 0.00000 0.00000 0.00000 2.07181 R23 5.39349 0.00008 0.00000 0.03690 0.03691 5.43041 R24 2.70576 0.00015 0.00000 -0.02649 -0.02649 2.67927 R25 2.61850 0.00174 0.00000 0.00334 0.00334 2.62184 R26 2.93260 0.00040 0.00000 0.00023 0.00023 2.93283 R27 2.92765 0.00034 0.00000 0.00016 0.00016 2.92781 R28 2.93339 0.00021 0.00000 0.00049 0.00049 2.93389 R29 2.07757 -0.00008 0.00000 -0.00011 -0.00011 2.07746 R30 2.07308 -0.00015 0.00000 0.00049 0.00049 2.07357 R31 2.07292 0.00018 0.00000 0.00090 0.00090 2.07383 R32 2.07425 -0.00012 0.00000 -0.00040 -0.00040 2.07385 R33 2.07812 0.00006 0.00000 -0.00023 -0.00023 2.07788 R34 2.07605 -0.00068 0.00000 -0.00229 -0.00229 2.07376 R35 2.07258 0.00056 0.00000 0.00144 0.00144 2.07402 R36 2.07412 -0.00009 0.00000 -0.00036 -0.00036 2.07376 R37 2.07915 -0.00006 0.00000 -0.00092 -0.00092 2.07823 A1 2.02880 -0.00009 0.00000 0.00196 0.00187 2.03067 A2 1.81989 -0.00033 0.00000 -0.00922 -0.00924 1.81065 A3 1.90824 0.00022 0.00000 0.00329 0.00336 1.91160 A4 1.91176 0.00019 0.00000 0.00152 0.00159 1.91335 A5 1.93205 -0.00003 0.00000 -0.00037 -0.00040 1.93165 A6 1.85213 0.00003 0.00000 0.00247 0.00246 1.85460 A7 2.05152 -0.00047 0.00000 -0.00091 -0.00095 2.05057 A8 1.98592 0.00013 0.00000 0.00035 0.00035 1.98627 A9 1.81414 0.00014 0.00000 0.00189 0.00190 1.81604 A10 2.00968 0.00002 0.00000 -0.00241 -0.00239 2.00728 A11 1.93040 0.00042 0.00000 0.00645 0.00649 1.93689 A12 1.60525 -0.00005 0.00000 -0.00479 -0.00484 1.60041 A13 1.99749 0.00004 0.00000 -0.00002 0.00009 1.99758 A14 1.98458 0.00064 0.00000 0.00645 0.00645 1.99103 A15 1.83653 -0.00222 0.00000 -0.02633 -0.02630 1.81023 A16 1.92843 -0.00014 0.00000 0.00527 0.00511 1.93354 A17 1.89242 0.00101 0.00000 0.00890 0.00877 1.90119 A18 1.80969 0.00066 0.00000 0.00470 0.00466 1.81435 A19 1.90378 0.00001 0.00000 -0.00001 -0.00003 1.90375 A20 1.97395 -0.00006 0.00000 -0.00243 -0.00234 1.97162 A21 1.89957 0.00011 0.00000 0.00410 0.00399 1.90356 A22 1.90802 -0.00010 0.00000 -0.00193 -0.00196 1.90606 A23 1.85727 -0.00002 0.00000 0.00069 0.00075 1.85803 A24 1.91756 0.00006 0.00000 -0.00022 -0.00023 1.91733 A25 1.91338 -0.00011 0.00000 -0.00151 -0.00151 1.91187 A26 1.90744 -0.00009 0.00000 -0.00019 -0.00020 1.90725 A27 1.97596 0.00029 0.00000 0.00295 0.00295 1.97891 A28 1.85133 0.00004 0.00000 -0.00071 -0.00071 1.85062 A29 1.90692 -0.00012 0.00000 -0.00111 -0.00111 1.90580 A30 1.90464 -0.00002 0.00000 0.00035 0.00034 1.90498 A31 1.90524 0.00000 0.00000 0.00046 0.00046 1.90570 A32 1.97803 -0.00006 0.00000 -0.00109 -0.00109 1.97695 A33 1.90450 0.00005 0.00000 0.00068 0.00068 1.90518 A34 1.90975 0.00001 0.00000 0.00035 0.00035 1.91010 A35 1.85116 -0.00002 0.00000 -0.00006 -0.00006 1.85110 A36 1.91085 0.00001 0.00000 -0.00027 -0.00027 1.91058 A37 1.93998 0.00000 0.00000 -0.00036 -0.00036 1.93963 A38 1.93949 0.00002 0.00000 0.00018 0.00018 1.93967 A39 1.94523 0.00002 0.00000 0.00039 0.00039 1.94562 A40 1.87664 -0.00002 0.00000 -0.00018 -0.00018 1.87646 A41 1.87981 -0.00002 0.00000 -0.00005 -0.00005 1.87976 A42 1.87966 -0.00002 0.00000 0.00000 0.00000 1.87966 A43 1.99599 -0.00020 0.00000 -0.01301 -0.01312 1.98287 A44 1.97540 0.00295 0.00000 0.02418 0.02418 1.99958 A45 1.94773 0.00064 0.00000 -0.00236 -0.00235 1.94537 A46 1.89066 0.00025 0.00000 0.00263 0.00263 1.89329 A47 1.93736 -0.00031 0.00000 0.00709 0.00709 1.94445 A48 1.89229 -0.00054 0.00000 -0.00130 -0.00131 1.89097 A49 1.89818 -0.00003 0.00000 -0.00219 -0.00220 1.89598 A50 1.89647 -0.00003 0.00000 -0.00411 -0.00412 1.89235 A51 1.97232 -0.00034 0.00000 -0.00154 -0.00154 1.97078 A52 1.92990 0.00026 0.00000 -0.00177 -0.00178 1.92812 A53 1.90614 0.00046 0.00000 0.00547 0.00547 1.91161 A54 1.88319 -0.00009 0.00000 -0.00063 -0.00063 1.88256 A55 1.89095 -0.00017 0.00000 -0.00190 -0.00189 1.88906 A56 1.87865 -0.00013 0.00000 0.00036 0.00036 1.87901 A57 1.91399 -0.00013 0.00000 0.00164 0.00164 1.91563 A58 1.97262 0.00020 0.00000 -0.00147 -0.00147 1.97115 A59 1.91794 -0.00004 0.00000 -0.00074 -0.00074 1.91720 A60 1.88892 0.00000 0.00000 0.00029 0.00029 1.88921 A61 1.87710 0.00013 0.00000 0.00190 0.00190 1.87900 A62 1.89061 -0.00016 0.00000 -0.00147 -0.00147 1.88914 A63 1.91225 0.00052 0.00000 0.00439 0.00438 1.91664 A64 1.91830 0.00002 0.00000 0.00480 0.00480 1.92309 A65 1.97964 -0.00039 0.00000 -0.00698 -0.00698 1.97266 A66 1.88028 -0.00026 0.00000 -0.00106 -0.00108 1.87920 A67 1.88792 -0.00008 0.00000 -0.00099 -0.00099 1.88694 A68 1.88259 0.00018 0.00000 -0.00008 -0.00007 1.88252 A69 1.13651 -0.00006 0.00000 -0.00013 -0.00022 1.13629 A70 3.11347 -0.00184 0.00000 -0.03889 -0.03884 3.07463 A71 3.31985 0.00017 0.00000 -0.00878 -0.00871 3.31114 D1 -3.02450 0.00042 0.00000 0.00807 0.00802 -3.01648 D2 -0.60021 0.00002 0.00000 0.00328 0.00323 -0.59699 D3 1.11933 0.00007 0.00000 -0.00115 -0.00125 1.11808 D4 -0.91841 0.00037 0.00000 0.00446 0.00444 -0.91397 D5 1.50587 -0.00003 0.00000 -0.00033 -0.00035 1.50552 D6 -3.05776 0.00002 0.00000 -0.00476 -0.00483 -3.06260 D7 1.05612 0.00033 0.00000 0.00416 0.00414 1.06026 D8 -2.80278 -0.00006 0.00000 -0.00064 -0.00065 -2.80343 D9 -1.08323 -0.00001 0.00000 -0.00506 -0.00513 -1.08836 D10 0.98283 -0.00010 0.00000 -0.02131 -0.02137 0.96147 D11 3.11003 -0.00026 0.00000 -0.02541 -0.02545 3.08458 D12 -1.03679 -0.00014 0.00000 -0.02438 -0.02444 -1.06124 D13 -1.07336 0.00024 0.00000 -0.01178 -0.01181 -1.08517 D14 1.05384 0.00008 0.00000 -0.01588 -0.01589 1.03794 D15 -3.09299 0.00020 0.00000 -0.01485 -0.01488 -3.10787 D16 -3.10979 0.00010 0.00000 -0.01549 -0.01553 -3.12532 D17 -0.98260 -0.00005 0.00000 -0.01959 -0.01962 -1.00221 D18 1.15377 0.00006 0.00000 -0.01855 -0.01861 1.13516 D19 -3.12622 -0.00047 0.00000 -0.01117 -0.01115 -3.13737 D20 -0.88717 -0.00005 0.00000 0.00234 0.00233 -0.88483 D21 1.08139 -0.00026 0.00000 -0.00451 -0.00458 1.07681 D22 0.74220 -0.00012 0.00000 -0.00743 -0.00740 0.73480 D23 2.98125 0.00031 0.00000 0.00608 0.00608 2.98733 D24 -1.33337 0.00010 0.00000 -0.00077 -0.00084 -1.33421 D25 -1.04747 -0.00029 0.00000 -0.00410 -0.00403 -1.05150 D26 1.19159 0.00013 0.00000 0.00941 0.00945 1.20104 D27 -3.12304 -0.00008 0.00000 0.00256 0.00254 -3.12050 D28 -0.54516 -0.00004 0.00000 0.01022 0.01022 -0.53494 D29 -2.76240 0.00020 0.00000 0.00625 0.00622 -2.75618 D30 1.46388 0.00011 0.00000 0.00949 0.00947 1.47335 D31 1.62697 -0.00062 0.00000 -0.00199 -0.00215 1.62482 D32 -0.56478 0.00027 0.00000 0.01625 0.01653 -0.54824 D33 -2.59874 -0.00067 0.00000 -0.00547 -0.00560 -2.60434 D34 -0.98425 0.00007 0.00000 -0.01646 -0.01650 -1.00076 D35 1.03797 0.00000 0.00000 -0.01827 -0.01831 1.01966 D36 -3.11836 0.00010 0.00000 -0.01596 -0.01600 -3.13436 D37 1.14056 -0.00003 0.00000 -0.01950 -0.01951 1.12105 D38 -3.12040 -0.00010 0.00000 -0.02131 -0.02132 3.14146 D39 -0.99355 0.00000 0.00000 -0.01900 -0.01901 -1.01256 D40 -3.11055 -0.00007 0.00000 -0.01991 -0.01986 -3.13041 D41 -1.08833 -0.00014 0.00000 -0.02172 -0.02167 -1.11000 D42 1.03853 -0.00004 0.00000 -0.01941 -0.01936 1.01917 D43 0.36984 0.00015 0.00000 0.02625 0.02615 0.39599 D44 -1.67955 0.00010 0.00000 0.02380 0.02374 -1.65581 D45 2.53991 0.00019 0.00000 0.02581 0.02575 2.56566 D46 1.02232 -0.00004 0.00000 -0.01157 -0.01157 1.01074 D47 -3.12764 -0.00006 0.00000 -0.01153 -0.01153 -3.13917 D48 -0.99354 -0.00005 0.00000 -0.01213 -0.01213 -1.00566 D49 -1.11539 -0.00001 0.00000 -0.01084 -0.01084 -1.12623 D50 1.01784 -0.00003 0.00000 -0.01080 -0.01080 1.00704 D51 -3.13124 -0.00002 0.00000 -0.01140 -0.01140 3.14055 D52 -3.13244 0.00002 0.00000 -0.00958 -0.00957 3.14117 D53 -0.99921 0.00000 0.00000 -0.00953 -0.00953 -1.00875 D54 1.13489 0.00001 0.00000 -0.01013 -0.01013 1.12476 D55 -1.06449 0.00008 0.00000 0.02693 0.02693 -1.03756 D56 1.02484 0.00007 0.00000 0.02658 0.02658 1.05142 D57 3.12150 0.00008 0.00000 0.02697 0.02697 -3.13471 D58 1.06623 0.00005 0.00000 0.02703 0.02703 1.09326 D59 -3.12763 0.00005 0.00000 0.02669 0.02669 -3.10094 D60 -1.03097 0.00005 0.00000 0.02707 0.02707 -1.00389 D61 3.08812 0.00004 0.00000 0.02700 0.02700 3.11512 D62 -1.10573 0.00004 0.00000 0.02666 0.02666 -1.07908 D63 0.99093 0.00005 0.00000 0.02704 0.02704 1.01797 D64 0.12038 -0.00011 0.00000 -0.02419 -0.02404 0.09634 D65 0.76094 0.00086 0.00000 0.21762 0.21762 0.97856 D66 2.84281 0.00073 0.00000 0.21628 0.21627 3.05908 D67 -1.35956 0.00067 0.00000 0.21710 0.21711 -1.14245 D68 3.01336 0.00027 0.00000 0.03871 0.03871 3.05207 D69 -1.15683 0.00011 0.00000 0.03555 0.03555 -1.12127 D70 0.90732 0.00039 0.00000 0.03829 0.03829 0.94561 D71 0.93245 -0.00008 0.00000 0.03772 0.03772 0.97017 D72 3.04545 -0.00024 0.00000 0.03457 0.03457 3.08002 D73 -1.17359 0.00004 0.00000 0.03731 0.03731 -1.13628 D74 -1.12678 0.00028 0.00000 0.04458 0.04458 -1.08220 D75 0.98622 0.00012 0.00000 0.04143 0.04143 1.02765 D76 3.05037 0.00040 0.00000 0.04417 0.04417 3.09453 D77 0.99420 -0.00026 0.00000 0.02461 0.02461 1.01881 D78 3.10338 -0.00021 0.00000 0.02516 0.02516 3.12854 D79 -1.06566 -0.00032 0.00000 0.02175 0.02175 -1.04391 D80 3.11067 0.00034 0.00000 0.02255 0.02255 3.13321 D81 -1.06334 0.00038 0.00000 0.02310 0.02309 -1.04025 D82 1.05081 0.00028 0.00000 0.01969 0.01968 1.07049 D83 -1.11220 -0.00002 0.00000 0.01692 0.01692 -1.09528 D84 0.99697 0.00003 0.00000 0.01747 0.01747 1.01444 D85 3.11112 -0.00008 0.00000 0.01405 0.01406 3.12518 D86 -1.03054 0.00027 0.00000 0.01559 0.01558 -1.01497 D87 1.03237 0.00028 0.00000 0.01980 0.01981 1.05218 D88 3.14126 0.00026 0.00000 0.01841 0.01841 -3.12352 D89 3.10336 -0.00031 0.00000 0.01539 0.01538 3.11874 D90 -1.11691 -0.00030 0.00000 0.01961 0.01962 -1.09730 D91 0.99198 -0.00032 0.00000 0.01821 0.01822 1.01019 D92 1.04678 0.00038 0.00000 0.02048 0.02047 1.06725 D93 3.10969 0.00039 0.00000 0.02470 0.02470 3.13439 D94 -1.06460 0.00037 0.00000 0.02331 0.02330 -1.04130 Item Value Threshold Converged? Maximum Force 0.002954 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.939321 0.001800 NO RMS Displacement 0.226062 0.001200 NO Predicted change in Energy=-5.184813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090392 -0.314439 0.176730 2 6 0 0.255561 -0.135867 1.669428 3 6 0 1.583041 0.123891 2.165217 4 1 0 1.646065 0.240462 3.250537 5 1 0 2.340856 -0.581469 1.805140 6 1 0 -0.532554 0.457264 2.131035 7 6 0 -1.347351 -0.419484 -0.340312 8 1 0 -1.915714 0.460793 -0.004051 9 6 0 -1.427917 -0.518512 -1.868797 10 1 0 -0.933247 0.354340 -2.320784 11 1 0 -0.859729 -1.398475 -2.206317 12 6 0 -2.864769 -0.614047 -2.397860 13 1 0 -3.433189 0.264613 -2.060660 14 6 0 -2.942106 -0.716250 -3.924741 15 1 0 -2.480436 0.156422 -4.403508 16 1 0 -2.417455 -1.608575 -4.288602 17 1 0 -3.980652 -0.775914 -4.270937 18 1 0 -3.358066 -1.486861 -1.946763 19 1 0 -1.829006 -1.292939 0.115424 20 1 0 0.572662 0.581071 -0.249176 21 1 0 0.686477 -1.173272 -0.158253 22 1 0 1.901552 1.225226 1.612462 23 8 0 2.327324 2.310947 0.806174 24 6 0 2.111489 3.562929 1.363748 25 6 0 2.781295 3.686607 2.758283 26 1 0 2.702115 4.697463 3.183093 27 1 0 2.322611 2.986458 3.467820 28 1 0 3.845319 3.430141 2.678206 29 6 0 2.732124 4.630691 0.428270 30 1 0 2.280034 4.557974 -0.569073 31 1 0 2.590726 5.657144 0.796306 32 1 0 3.809072 4.450087 0.319560 33 6 0 0.595577 3.863041 1.513216 34 1 0 0.106121 3.803748 0.532667 35 1 0 0.124548 3.117439 2.166258 36 1 0 0.393699 4.857776 1.936539 37 35 0 -0.609863 -2.123495 2.581539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512387 0.000000 3 C 2.524720 1.440654 0.000000 4 H 3.489459 2.138932 1.093381 0.000000 5 H 2.790629 2.136687 1.096116 1.802076 0.000000 6 H 2.191551 1.089041 2.141973 2.458998 3.072728 7 C 1.531494 2.586276 3.893601 4.721258 4.269904 8 H 2.158270 2.805526 4.130438 4.829820 4.741084 9 C 2.555600 3.936947 5.074625 6.019385 5.263595 10 H 2.780770 4.192298 5.148691 6.140476 5.349649 11 H 2.785099 4.226044 5.234026 6.224337 5.196444 12 C 3.930809 5.148587 6.414767 7.278888 6.690650 13 H 4.213887 5.261257 6.560519 7.349029 6.999990 14 C 5.116597 6.469671 7.633504 8.570369 7.794831 15 H 5.273467 6.667208 7.724056 8.695946 7.895356 16 H 5.282356 6.694177 7.788272 8.761835 7.799370 17 H 6.047157 7.324145 8.555022 9.448044 8.770290 18 H 4.216119 5.287752 6.627023 7.418686 6.882893 19 H 2.155298 2.845903 4.225059 4.925076 4.555115 20 H 1.102686 2.072582 2.656910 3.676439 2.949275 21 H 1.097782 2.145301 2.808019 3.813045 2.634790 22 H 2.777084 2.136610 1.272763 1.928295 1.869294 23 O 3.506097 3.320288 2.680331 3.275048 3.060096 24 C 4.530765 4.149579 3.570518 3.849075 4.174143 25 C 5.469346 4.709166 3.805324 3.661553 4.395332 26 H 6.401443 5.624757 4.817257 4.580900 5.467759 27 H 5.168171 4.154012 3.230794 2.836444 3.936361 28 H 5.863338 5.159497 4.038855 3.916418 4.372490 29 C 5.612159 5.513068 4.964738 5.330931 5.405134 30 H 5.393623 5.580459 5.255781 5.799332 5.661666 31 H 6.503487 6.306688 5.788457 6.021302 6.324593 32 H 6.045633 5.956555 5.203617 5.566881 5.447858 33 C 4.415059 4.016376 3.921917 4.152696 4.783815 34 H 4.133570 4.103062 4.288107 4.738697 5.083636 35 H 3.967011 3.293631 3.329945 3.430404 4.327164 36 H 5.471812 5.002689 4.886358 4.961310 5.778760 37 Br 3.089683 2.351929 3.167474 3.335426 3.418681 6 7 8 9 10 6 H 0.000000 7 C 2.745931 0.000000 8 H 2.543961 1.100453 0.000000 9 C 4.213368 1.533807 2.162004 0.000000 10 H 4.471000 2.166231 2.518695 1.100392 0.000000 11 H 4.728999 2.162908 3.069520 1.100496 1.758087 12 C 5.205557 2.563964 2.790395 1.534137 2.162057 13 H 5.101088 2.788961 2.563368 2.161299 2.515040 14 C 6.622348 3.934392 4.220274 2.561010 2.784664 15 H 6.825320 4.257359 4.445984 2.826321 2.602057 16 H 7.002305 4.260053 4.784496 2.832469 3.150907 17 H 7.375320 4.744589 4.898951 3.514681 3.790415 18 H 5.328374 2.786207 3.106101 2.160845 3.067517 19 H 2.967605 1.096636 1.759934 2.167428 3.074252 20 H 2.627211 2.166995 2.503311 2.799030 2.571134 21 H 3.063580 2.176648 3.076580 2.797380 3.103812 22 H 2.604526 4.132042 4.215329 5.123003 4.925948 23 O 3.656543 4.719420 4.699246 5.409543 4.923160 24 C 4.150284 5.543196 5.264266 6.295627 5.756844 25 C 4.669443 6.595984 6.332319 7.537265 7.120306 26 H 5.435918 7.415909 7.030762 8.353751 7.897546 27 H 4.041755 6.290543 6.032932 7.404779 7.143990 28 H 5.320073 7.134066 7.014345 8.004631 7.568696 29 C 5.565522 6.537363 6.259182 7.006908 6.267330 30 H 5.658362 6.163226 5.891557 6.419416 5.573528 31 H 6.210888 7.329786 6.924640 7.835241 7.089031 32 H 6.170396 7.122981 6.985153 7.543337 6.799717 33 C 3.640563 5.054756 4.492658 5.893264 5.417365 34 H 3.763195 4.550864 3.943505 5.177088 4.595747 35 H 2.740357 4.578123 3.991326 5.649067 5.374681 36 H 4.501142 6.005397 5.332236 6.833985 6.337706 37 Br 2.620925 3.461900 3.881890 4.801111 5.502455 11 12 13 14 15 11 H 0.000000 12 C 2.161528 0.000000 13 H 3.067536 1.099477 0.000000 14 C 2.784728 1.532250 2.162880 0.000000 15 H 3.141982 2.182649 2.531478 1.097230 0.000000 16 H 2.608940 2.182677 3.082900 1.097223 1.769855 17 H 3.793468 2.186278 2.503544 1.096353 1.771292 18 H 2.513338 1.099380 1.756780 2.163160 3.083214 19 H 2.518157 2.801838 3.120050 4.230189 4.790173 20 H 3.130613 4.226237 4.407773 5.248467 5.173026 21 H 2.576049 4.235554 4.760075 5.249944 5.460734 22 H 5.393658 6.494877 6.547829 7.608612 7.519046 23 O 5.743885 6.766037 6.752017 7.701453 7.409273 24 C 6.796252 7.507328 7.304035 8.474569 8.121041 25 C 7.985134 8.772655 8.576250 9.838967 9.562388 26 H 8.882169 9.505229 9.208098 10.568198 10.248726 27 H 7.845428 8.618512 8.432186 9.801900 9.645525 28 H 8.325357 9.335266 9.244139 10.337340 10.044057 29 C 7.496219 8.174320 7.954150 8.929467 8.398568 30 H 6.929500 7.520855 7.300596 8.145471 7.532505 31 H 8.408516 8.904659 8.574917 9.670608 9.111130 32 H 7.898318 8.807381 8.696780 9.501764 8.961073 33 C 6.605785 6.878578 6.477055 7.940811 7.629450 34 H 5.958022 6.077095 5.637157 7.042056 6.660262 35 H 6.362522 6.609930 6.217953 7.823158 7.662596 36 H 7.607563 7.703602 7.191650 8.749398 8.399975 37 Br 4.848881 5.670754 5.935001 7.053465 7.582080 16 17 18 19 20 16 H 0.000000 17 H 1.771220 0.000000 18 H 2.526613 2.508953 0.000000 19 H 4.454362 4.912948 2.574538 0.000000 20 H 5.481999 6.224840 4.754867 3.068037 0.000000 21 H 5.184946 6.233310 4.433444 2.533154 1.760381 22 H 7.842628 8.556826 6.905583 4.743347 2.376254 23 O 7.989514 8.665814 7.370595 5.544386 2.680500 24 C 8.899712 9.364263 8.147141 6.376933 3.723036 25 C 10.233501 10.726041 9.305589 7.282544 4.854609 26 H 11.036410 11.409635 10.064148 8.113357 5.767125 27 H 10.185511 10.666532 9.033182 6.840154 4.760701 28 H 10.637078 11.279508 9.871981 7.814941 5.234220 29 C 9.364588 9.817092 8.952968 7.482725 4.639142 30 H 8.598118 9.019443 8.380109 7.182335 4.339726 31 H 10.184736 10.499723 9.692747 8.264459 5.561667 32 H 9.834235 10.443349 9.578697 8.050586 5.076130 33 C 8.525142 8.713105 7.498280 5.866562 3.725303 34 H 7.675045 7.794205 6.792548 5.467634 3.348819 35 H 8.394177 8.570200 7.088379 5.241538 3.531047 36 H 9.405779 9.455483 8.331278 6.788827 4.806203 37 Br 7.122595 7.754651 5.335113 2.873648 4.089741 21 22 23 24 25 21 H 0.000000 22 H 3.219415 0.000000 23 O 3.970175 1.417806 0.000000 24 C 5.174820 2.360252 1.387420 0.000000 25 C 6.042589 2.853989 2.430897 1.551987 0.000000 26 H 7.049321 3.894126 3.389051 2.223965 1.099347 27 H 5.755753 2.592601 2.746033 2.191805 1.097288 28 H 6.262204 3.126610 2.657331 2.179816 1.097422 29 C 6.181802 3.699913 2.384929 1.549330 2.514493 30 H 5.962834 4.001195 2.634895 2.180441 3.475895 31 H 7.154854 4.558834 3.356562 2.222024 2.787236 32 H 6.449889 3.963579 2.647317 2.181551 2.754378 33 C 5.307215 2.945079 2.430607 1.552546 2.521643 34 H 5.058153 3.322395 2.690168 2.184077 3.481902 35 H 4.912161 2.654224 2.711546 2.188703 2.780782 36 H 6.391199 3.946399 3.391602 2.226100 2.783436 37 Br 3.176457 4.296539 5.607430 6.420607 6.729671 26 27 28 29 30 26 H 0.000000 27 H 1.775566 0.000000 28 H 1.779869 1.771718 0.000000 29 C 2.755795 3.479952 2.782577 0.000000 30 H 3.778407 4.332203 3.777161 1.097437 0.000000 31 H 2.574907 3.787009 3.174128 1.099568 1.780158 32 H 3.079995 3.776681 2.569983 1.097384 1.771797 33 C 2.814649 2.751639 3.479285 2.516193 2.766994 34 H 3.816106 3.767746 4.327184 2.755109 2.551194 35 H 3.189715 2.557870 3.768821 3.479941 3.768726 36 H 2.628379 3.093114 3.808135 2.791894 3.150592 37 Br 7.606348 5.957895 7.120454 7.837377 7.932206 31 32 33 34 35 31 H 0.000000 32 H 1.780068 0.000000 33 C 2.777298 3.477929 0.000000 34 H 3.110923 3.764972 1.097524 0.000000 35 H 3.795906 4.331508 1.097385 1.771998 0.000000 36 H 2.601162 3.800737 1.099752 1.778913 1.775947 37 Br 8.600533 8.237445 6.199436 6.312108 5.308409 36 37 36 H 0.000000 37 Br 7.082465 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.738823 0.145393 -0.611667 2 6 0 -0.002757 -1.040213 -0.028693 3 6 0 1.152189 -1.522311 -0.742252 4 1 0 1.643453 -2.382619 -0.279638 5 1 0 0.975782 -1.702349 -1.808993 6 1 0 0.108829 -0.999354 1.053846 7 6 0 -1.855502 0.742685 0.249579 8 1 0 -1.446792 1.005198 1.237020 9 6 0 -2.495347 1.986992 -0.378800 10 1 0 -1.720570 2.746621 -0.561956 11 1 0 -2.904362 1.725726 -1.366494 12 6 0 -3.608703 2.599202 0.480977 13 1 0 -3.200877 2.860092 1.468126 14 6 0 -4.248355 3.840018 -0.150696 15 1 0 -3.502667 4.627043 -0.319382 16 1 0 -4.701456 3.601027 -1.120996 17 1 0 -5.033982 4.257002 0.490322 18 1 0 -4.382929 1.840132 0.662698 19 1 0 -2.621609 -0.022378 0.423841 20 1 0 0.053741 0.896805 -0.763785 21 1 0 -1.114921 -0.111215 -1.610580 22 1 0 1.951873 -0.532274 -0.726206 23 8 0 2.718577 0.646310 -0.908630 24 6 0 3.683294 0.863290 0.064598 25 6 0 4.649878 -0.344931 0.185342 26 1 0 5.477367 -0.162830 0.885817 27 1 0 4.109167 -1.236299 0.527593 28 1 0 5.077366 -0.572540 -0.799433 29 6 0 4.510308 2.111496 -0.333464 30 1 0 3.846607 2.979712 -0.433808 31 1 0 5.292333 2.358834 0.398868 32 1 0 4.990666 1.945518 -1.306068 33 6 0 3.039105 1.123826 1.452957 34 1 0 2.368340 1.990594 1.395115 35 1 0 2.438901 0.258085 1.760367 36 1 0 3.780623 1.317360 2.241722 37 35 0 -1.649864 -2.711173 0.134107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4210105 0.2521689 0.1669358 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.2911219383 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.008683 -0.000965 0.006782 Ang= -1.27 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21643788. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 929. Iteration 1 A*A^-1 deviation from orthogonality is 4.31D-15 for 1915 1257. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 929. Iteration 1 A^-1*A deviation from orthogonality is 5.59D-15 for 1975 1950. Error on total polarization charges = 0.01094 SCF Done: E(RB3LYP) = -3080.64474376 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0068 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 -0.000007206 0.000021388 0.000001042 2 6 0.000075540 0.000131879 -0.000041461 3 6 -0.000197214 -0.000072332 0.000092556 4 1 0.000044511 0.000057978 0.000027822 5 1 -0.000009156 0.000041576 -0.000076880 6 1 -0.000033218 -0.000015280 0.000003798 7 6 0.000109841 -0.000036378 -0.000014463 8 1 0.000010079 -0.000017795 0.000007904 9 6 -0.000029190 0.000015435 0.000029968 10 1 0.000011006 0.000008879 0.000026731 11 1 0.000010147 0.000012454 -0.000040788 12 6 0.000007353 -0.000025635 -0.000015062 13 1 0.000026577 0.000016279 -0.000015234 14 6 0.000004326 -0.000016735 -0.000004150 15 1 -0.000018779 0.000012320 0.000002227 16 1 0.000020957 0.000012971 -0.000010554 17 1 0.000003923 -0.000022833 0.000000507 18 1 -0.000023104 0.000018857 0.000013239 19 1 0.000053320 -0.000027235 0.000014277 20 1 -0.000077306 -0.000116025 0.000027420 21 1 -0.000027365 -0.000013796 -0.000018787 22 1 -0.000469750 0.000338052 -0.000093882 23 8 0.001335125 0.000328284 0.000074854 24 6 -0.000637841 -0.000111916 -0.000060569 25 6 0.000324243 -0.000315771 -0.000095091 26 1 -0.000084031 -0.000009751 0.000089766 27 1 0.000039464 -0.000149195 -0.000064863 28 1 -0.000052084 0.000124786 0.000026175 29 6 -0.000077378 -0.000042346 -0.000047516 30 1 0.000020715 -0.000041731 0.000114529 31 1 -0.000028557 -0.000010173 0.000029882 32 1 -0.000097328 -0.000041463 -0.000042485 33 6 -0.000173562 0.000022831 0.000055603 34 1 -0.000025765 -0.000101183 -0.000127437 35 1 0.000039937 0.000041985 0.000147021 36 1 -0.000049165 0.000021789 -0.000039967 37 35 -0.000019066 -0.000040169 0.000023865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001335125 RMS 0.000170175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001837318 RMS 0.000167517 Search for a saddle point. Step number 65 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 13 14 17 18 19 20 21 23 24 25 29 30 31 32 36 37 38 40 41 42 43 44 46 48 50 52 53 56 57 58 59 61 62 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03858 0.00025 0.00139 0.00228 0.00280 Eigenvalues --- 0.00290 0.00344 0.00460 0.00575 0.00619 Eigenvalues --- 0.00867 0.01175 0.01424 0.01701 0.02527 Eigenvalues --- 0.02911 0.03378 0.03436 0.03730 0.04003 Eigenvalues --- 0.04194 0.04256 0.04342 0.04368 0.04432 Eigenvalues --- 0.04519 0.04558 0.04573 0.04695 0.04713 Eigenvalues --- 0.04753 0.04808 0.04903 0.04906 0.04939 Eigenvalues --- 0.05372 0.05623 0.05845 0.06146 0.06810 Eigenvalues --- 0.06899 0.07104 0.07289 0.07770 0.08172 Eigenvalues --- 0.08703 0.09611 0.09686 0.10376 0.10971 Eigenvalues --- 0.11549 0.11616 0.11954 0.11956 0.12104 Eigenvalues --- 0.12415 0.12753 0.13145 0.13351 0.13802 Eigenvalues --- 0.14006 0.14348 0.14394 0.14781 0.15155 Eigenvalues --- 0.17044 0.17623 0.17960 0.19317 0.19786 Eigenvalues --- 0.22425 0.24202 0.24446 0.24984 0.25949 Eigenvalues --- 0.27527 0.31674 0.32617 0.32747 0.32833 Eigenvalues --- 0.33019 0.33045 0.33105 0.33239 0.33322 Eigenvalues --- 0.33412 0.33760 0.33936 0.34016 0.34039 Eigenvalues --- 0.34176 0.34224 0.34251 0.34356 0.34683 Eigenvalues --- 0.34804 0.34816 0.35194 0.35241 0.35416 Eigenvalues --- 0.35499 0.36418 0.39033 0.39537 0.40670 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71344 -0.45069 -0.39650 -0.11673 0.11654 D22 D26 A70 A44 A18 1 0.08310 -0.08044 -0.08000 0.07464 0.07274 RFO step: Lambda0=2.296112050D-06 Lambda=-7.59454051D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13131926 RMS(Int)= 0.03068791 Iteration 2 RMS(Cart)= 0.14848849 RMS(Int)= 0.00906583 Iteration 3 RMS(Cart)= 0.04374031 RMS(Int)= 0.00050427 Iteration 4 RMS(Cart)= 0.00099222 RMS(Int)= 0.00004672 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00004672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85800 0.00001 0.00000 -0.00151 -0.00152 2.85647 R2 2.89410 -0.00008 0.00000 -0.00072 -0.00073 2.89337 R3 2.08378 -0.00014 0.00000 -0.00096 -0.00096 2.08281 R4 2.07451 -0.00000 0.00000 -0.00005 -0.00005 2.07446 R5 2.72244 0.00001 0.00000 0.00275 0.00275 2.72519 R6 2.05799 0.00002 0.00000 -0.00013 -0.00013 2.05786 R7 4.44450 0.00007 0.00000 -0.01673 -0.01671 4.42779 R8 2.06619 0.00004 0.00000 0.00119 0.00119 2.06738 R9 2.07136 -0.00001 0.00000 -0.00000 -0.00000 2.07135 R10 2.40517 0.00010 0.00000 -0.01483 -0.01483 2.39034 R11 2.07955 -0.00001 0.00000 0.00010 0.00010 2.07965 R12 2.89847 -0.00003 0.00000 -0.00056 -0.00056 2.89791 R13 2.07234 -0.00001 0.00000 0.00023 0.00021 2.07255 R14 2.07944 -0.00000 0.00000 0.00012 0.00012 2.07956 R15 2.07964 0.00000 0.00000 0.00005 0.00005 2.07969 R16 2.89910 0.00002 0.00000 0.00004 0.00004 2.89914 R17 2.07771 0.00000 0.00000 0.00008 0.00008 2.07779 R18 2.89553 -0.00000 0.00000 -0.00002 -0.00002 2.89552 R19 2.07753 0.00000 0.00000 -0.00004 -0.00004 2.07748 R20 2.07346 -0.00000 0.00000 -0.00007 -0.00007 2.07339 R21 2.07345 -0.00000 0.00000 0.00004 0.00004 2.07349 R22 2.07181 0.00000 0.00000 -0.00001 -0.00001 2.07180 R23 5.43041 -0.00005 0.00000 -0.01788 -0.01787 5.41253 R24 2.67927 -0.00005 0.00000 0.03185 0.03185 2.71112 R25 2.62184 -0.00053 0.00000 -0.00113 -0.00113 2.62072 R26 2.93283 0.00003 0.00000 0.00167 0.00167 2.93450 R27 2.92781 -0.00019 0.00000 -0.00132 -0.00132 2.92649 R28 2.93389 0.00016 0.00000 0.00138 0.00138 2.93527 R29 2.07746 0.00003 0.00000 0.00194 0.00194 2.07940 R30 2.07357 0.00003 0.00000 0.00037 0.00037 2.07394 R31 2.07383 -0.00007 0.00000 -0.00071 -0.00071 2.07312 R32 2.07385 -0.00011 0.00000 -0.00040 -0.00040 2.07346 R33 2.07788 -0.00001 0.00000 -0.00002 -0.00002 2.07786 R34 2.07376 -0.00007 0.00000 -0.00046 -0.00046 2.07330 R35 2.07402 0.00013 0.00000 0.00131 0.00131 2.07533 R36 2.07376 0.00003 0.00000 -0.00178 -0.00178 2.07198 R37 2.07823 0.00001 0.00000 -0.00126 -0.00126 2.07697 A1 2.03067 -0.00002 0.00000 -0.00008 -0.00023 2.03044 A2 1.81065 0.00000 0.00000 -0.00189 -0.00184 1.80881 A3 1.91160 0.00005 0.00000 0.00353 0.00358 1.91518 A4 1.91335 -0.00002 0.00000 -0.00230 -0.00225 1.91110 A5 1.93165 -0.00002 0.00000 0.00100 0.00102 1.93267 A6 1.85460 0.00001 0.00000 -0.00059 -0.00061 1.85399 A7 2.05057 0.00017 0.00000 0.00050 0.00053 2.05111 A8 1.98627 -0.00005 0.00000 -0.00474 -0.00477 1.98149 A9 1.81604 -0.00001 0.00000 0.00381 0.00376 1.81980 A10 2.00728 -0.00007 0.00000 -0.00135 -0.00137 2.00592 A11 1.93689 -0.00010 0.00000 -0.00289 -0.00285 1.93404 A12 1.60041 0.00002 0.00000 0.00691 0.00691 1.60732 A13 1.99758 -0.00014 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A32 1.97695 0.00004 0.00000 0.00063 0.00063 1.97758 A33 1.90518 -0.00001 0.00000 0.00075 0.00075 1.90593 A34 1.91010 -0.00001 0.00000 -0.00058 -0.00058 1.90951 A35 1.85110 0.00000 0.00000 -0.00057 -0.00057 1.85053 A36 1.91058 -0.00001 0.00000 0.00057 0.00057 1.91115 A37 1.93963 -0.00001 0.00000 0.00005 0.00005 1.93967 A38 1.93967 0.00001 0.00000 0.00034 0.00034 1.94001 A39 1.94562 -0.00001 0.00000 -0.00037 -0.00037 1.94525 A40 1.87646 0.00000 0.00000 0.00012 0.00012 1.87658 A41 1.87976 0.00000 0.00000 -0.00002 -0.00002 1.87975 A42 1.87966 -0.00000 0.00000 -0.00012 -0.00012 1.87954 A43 1.98287 0.00003 0.00000 -0.00661 -0.00686 1.97601 A44 1.99958 -0.00184 0.00000 -0.08613 -0.08613 1.91345 A45 1.94537 -0.00030 0.00000 -0.02484 -0.02482 1.92055 A46 1.89329 0.00008 0.00000 0.00305 0.00307 1.89636 A47 1.94445 0.00003 0.00000 0.01764 0.01765 1.96210 A48 1.89097 0.00014 0.00000 0.00969 0.00969 1.90067 A49 1.89598 0.00017 0.00000 0.00258 0.00264 1.89862 A50 1.89235 -0.00012 0.00000 -0.00792 -0.00796 1.88439 A51 1.97078 0.00007 0.00000 0.01020 0.01019 1.98097 A52 1.92812 -0.00012 0.00000 -0.01429 -0.01427 1.91385 A53 1.91161 0.00005 0.00000 0.00455 0.00452 1.91613 A54 1.88256 0.00004 0.00000 0.00155 0.00158 1.88414 A55 1.88906 -0.00004 0.00000 -0.00156 -0.00162 1.88744 A56 1.87901 0.00000 0.00000 -0.00073 -0.00074 1.87828 A57 1.91563 -0.00008 0.00000 -0.00135 -0.00135 1.91428 A58 1.97115 -0.00001 0.00000 -0.00122 -0.00122 1.96992 A59 1.91720 -0.00001 0.00000 0.00183 0.00183 1.91903 A60 1.88921 0.00005 0.00000 0.00060 0.00060 1.88981 A61 1.87900 0.00000 0.00000 -0.00046 -0.00046 1.87854 A62 1.88914 0.00005 0.00000 0.00063 0.00063 1.88977 A63 1.91664 -0.00008 0.00000 -0.00464 -0.00466 1.91197 A64 1.92309 -0.00005 0.00000 0.01042 0.01043 1.93352 A65 1.97266 0.00007 0.00000 -0.00674 -0.00675 1.96592 A66 1.87920 0.00007 0.00000 0.00386 0.00386 1.88305 A67 1.88694 0.00002 0.00000 0.00115 0.00111 1.88805 A68 1.88252 -0.00002 0.00000 -0.00368 -0.00366 1.87886 A69 1.13629 -0.00002 0.00000 0.00742 0.00732 1.14360 A70 3.07463 0.00056 0.00000 0.04361 0.04360 3.11823 A71 3.31114 -0.00045 0.00000 -0.02768 -0.02761 3.28353 D1 -3.01648 -0.00000 0.00000 -0.01717 -0.01719 -3.03367 D2 -0.59699 0.00003 0.00000 -0.02492 -0.02493 -0.62191 D3 1.11808 0.00003 0.00000 -0.01672 -0.01679 1.10129 D4 -0.91397 -0.00004 0.00000 -0.02145 -0.02146 -0.93543 D5 1.50552 -0.00000 0.00000 -0.02921 -0.02920 1.47633 D6 -3.06260 0.00000 0.00000 -0.02101 -0.02106 -3.08365 D7 1.06026 -0.00001 0.00000 -0.02158 -0.02157 1.03869 D8 -2.80343 0.00002 0.00000 -0.02933 -0.02930 -2.83274 D9 -1.08836 0.00003 0.00000 -0.02113 -0.02117 -1.10953 D10 0.96147 -0.00003 0.00000 -0.02060 -0.02060 0.94087 D11 3.08458 -0.00006 0.00000 -0.02157 -0.02155 3.06302 D12 -1.06124 -0.00003 0.00000 -0.01633 -0.01629 -1.07753 D13 -1.08517 -0.00001 0.00000 -0.01640 -0.01641 -1.10157 D14 1.03794 -0.00004 0.00000 -0.01737 -0.01736 1.02058 D15 -3.10787 -0.00001 0.00000 -0.01213 -0.01210 -3.11997 D16 -3.12532 0.00000 0.00000 -0.01488 -0.01491 -3.14024 D17 -1.00221 -0.00002 0.00000 -0.01585 -0.01587 -1.01808 D18 1.13516 0.00001 0.00000 -0.01061 -0.01060 1.12456 D19 -3.13737 0.00001 0.00000 -0.01370 -0.01367 3.13215 D20 -0.88483 -0.00001 0.00000 -0.01751 -0.01750 -0.90233 D21 1.07681 0.00006 0.00000 -0.01158 -0.01161 1.06520 D22 0.73480 -0.00003 0.00000 -0.00450 -0.00447 0.73033 D23 2.98733 -0.00005 0.00000 -0.00832 -0.00830 2.97903 D24 -1.33421 0.00002 0.00000 -0.00238 -0.00242 -1.33662 D25 -1.05150 0.00003 0.00000 -0.01056 -0.01054 -1.06204 D26 1.20104 0.00001 0.00000 -0.01438 -0.01437 1.18667 D27 -3.12050 0.00008 0.00000 -0.00844 -0.00849 -3.12899 D28 -0.53494 -0.00001 0.00000 0.01676 0.01680 -0.51814 D29 -2.75618 -0.00015 0.00000 0.01534 0.01536 -2.74083 D30 1.47335 -0.00006 0.00000 0.01440 0.01443 1.48778 D31 1.62482 -0.00032 0.00000 -0.03545 -0.03578 1.58904 D32 -0.54824 -0.00021 0.00000 -0.03494 -0.03477 -0.58301 D33 -2.60434 -0.00009 0.00000 -0.02344 -0.02328 -2.62763 D34 -1.00076 0.00002 0.00000 0.01828 0.01824 -0.98252 D35 1.01966 0.00003 0.00000 0.01773 0.01769 1.03735 D36 -3.13436 0.00003 0.00000 0.01899 0.01895 -3.11541 D37 1.12105 0.00001 0.00000 0.01709 0.01708 1.13813 D38 3.14146 0.00001 0.00000 0.01654 0.01653 -3.12519 D39 -1.01256 0.00002 0.00000 0.01780 0.01779 -0.99476 D40 -3.13041 -0.00001 0.00000 0.01452 0.01456 -3.11585 D41 -1.11000 -0.00001 0.00000 0.01397 0.01401 -1.09599 D42 1.01917 0.00000 0.00000 0.01523 0.01527 1.03443 D43 0.39599 0.00002 0.00000 0.03165 0.03161 0.42760 D44 -1.65581 0.00004 0.00000 0.03505 0.03505 -1.62076 D45 2.56566 0.00010 0.00000 0.03662 0.03661 2.60228 D46 1.01074 -0.00001 0.00000 -0.00831 -0.00831 1.00243 D47 -3.13917 -0.00001 0.00000 -0.00926 -0.00926 3.13475 D48 -1.00566 0.00000 0.00000 -0.00756 -0.00756 -1.01322 D49 -1.12623 0.00002 0.00000 -0.00673 -0.00673 -1.13296 D50 1.00704 0.00002 0.00000 -0.00769 -0.00769 0.99935 D51 3.14055 0.00003 0.00000 -0.00598 -0.00598 3.13457 D52 3.14117 0.00001 0.00000 -0.00603 -0.00603 3.13514 D53 -1.00875 0.00001 0.00000 -0.00699 -0.00699 -1.01574 D54 1.12476 0.00002 0.00000 -0.00528 -0.00528 1.11948 D55 -1.03756 -0.00001 0.00000 -0.03080 -0.03080 -1.06836 D56 1.05142 -0.00000 0.00000 -0.03039 -0.03039 1.02103 D57 -3.13471 -0.00000 0.00000 -0.03056 -0.03056 3.11791 D58 1.09326 -0.00002 0.00000 -0.03192 -0.03192 1.06134 D59 -3.10094 -0.00001 0.00000 -0.03151 -0.03151 -3.13245 D60 -1.00389 -0.00001 0.00000 -0.03168 -0.03168 -1.03557 D61 3.11512 -0.00002 0.00000 -0.03261 -0.03261 3.08251 D62 -1.07908 -0.00002 0.00000 -0.03220 -0.03220 -1.11128 D63 1.01797 -0.00002 0.00000 -0.03237 -0.03237 0.98560 D64 0.09634 0.00001 0.00000 -0.03262 -0.03255 0.06379 D65 0.97856 0.00032 0.00000 0.43980 0.43972 1.41828 D66 3.05908 0.00037 0.00000 0.43871 0.43869 -2.78541 D67 -1.14245 0.00029 0.00000 0.44153 0.44162 -0.70083 D68 3.05207 0.00010 0.00000 0.07239 0.07239 3.12446 D69 -1.12127 0.00011 0.00000 0.07116 0.07113 -1.05014 D70 0.94561 0.00007 0.00000 0.06442 0.06439 1.01000 D71 0.97017 0.00009 0.00000 0.07739 0.07743 1.04760 D72 3.08002 0.00010 0.00000 0.07616 0.07616 -3.12700 D73 -1.13628 0.00006 0.00000 0.06942 0.06942 -1.06686 D74 -1.08220 0.00006 0.00000 0.08003 0.08006 -1.00214 D75 1.02765 0.00007 0.00000 0.07880 0.07879 1.10644 D76 3.09453 0.00003 0.00000 0.07206 0.07205 -3.11660 D77 1.01881 0.00008 0.00000 0.02137 0.02136 1.04018 D78 3.12854 0.00008 0.00000 0.02036 0.02036 -3.13429 D79 -1.04391 0.00013 0.00000 0.02165 0.02164 -1.02227 D80 3.13321 -0.00015 0.00000 -0.00112 -0.00111 3.13210 D81 -1.04025 -0.00015 0.00000 -0.00212 -0.00212 -1.04237 D82 1.07049 -0.00010 0.00000 -0.00084 -0.00083 1.06966 D83 -1.09528 0.00006 0.00000 0.00293 0.00294 -1.09235 D84 1.01444 0.00006 0.00000 0.00192 0.00193 1.01637 D85 3.12518 0.00011 0.00000 0.00321 0.00322 3.12840 D86 -1.01497 -0.00003 0.00000 0.01505 0.01506 -0.99990 D87 1.05218 -0.00002 0.00000 0.02328 0.02329 1.07547 D88 -3.12352 -0.00005 0.00000 0.02141 0.02140 -3.10212 D89 3.11874 0.00021 0.00000 0.03295 0.03295 -3.13149 D90 -1.09730 0.00022 0.00000 0.04119 0.04118 -1.05611 D91 1.01019 0.00019 0.00000 0.03931 0.03929 1.04948 D92 1.06725 0.00002 0.00000 0.02438 0.02439 1.09164 D93 3.13439 0.00002 0.00000 0.03261 0.03262 -3.11617 D94 -1.04130 -0.00000 0.00000 0.03074 0.03073 -1.01057 Item Value Threshold Converged? Maximum Force 0.001837 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 1.408293 0.001800 NO RMS Displacement 0.300924 0.001200 NO Predicted change in Energy=-6.375712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007547 -0.284506 0.201004 2 6 0 0.089769 -0.003698 1.683995 3 6 0 1.398697 0.210925 2.249961 4 1 0 1.396045 0.418684 3.324060 5 1 0 2.123444 -0.574810 2.007419 6 1 0 -0.681921 0.676612 2.041113 7 6 0 -1.399123 -0.362734 -0.398534 8 1 0 -1.948436 0.556279 -0.144012 9 6 0 -1.395225 -0.540682 -1.921679 10 1 0 -0.823554 0.277443 -2.385217 11 1 0 -0.861271 -1.467704 -2.179901 12 6 0 -2.801925 -0.583101 -2.532449 13 1 0 -3.337423 0.340274 -2.268704 14 6 0 -2.796768 -0.751354 -4.055415 15 1 0 -2.286838 0.088078 -4.544448 16 1 0 -2.276284 -1.671143 -4.350427 17 1 0 -3.815775 -0.801851 -4.456735 18 1 0 -3.370372 -1.405047 -2.074347 19 1 0 -1.944640 -1.188286 0.074467 20 1 0 0.554913 0.557230 -0.253598 21 1 0 0.582465 -1.188773 -0.037410 22 1 0 1.846719 1.229491 1.648453 23 8 0 2.448556 2.259311 0.851260 24 6 0 2.185013 3.498743 1.414850 25 6 0 3.177007 3.776726 2.576779 26 1 0 3.029096 4.756619 3.055058 27 1 0 3.067847 3.003816 3.348249 28 1 0 4.207781 3.730627 2.204099 29 6 0 2.368376 4.586291 0.327707 30 1 0 1.679438 4.396345 -0.504874 31 1 0 2.182406 5.602494 0.704229 32 1 0 3.389827 4.548660 -0.070966 33 6 0 0.734270 3.605470 1.959483 34 1 0 0.021640 3.400670 1.149364 35 1 0 0.561808 2.869638 2.753835 36 1 0 0.508995 4.599311 2.371207 37 35 0 -0.955500 -1.849117 2.679939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511580 0.000000 3 C 2.525663 1.442108 0.000000 4 H 3.489396 2.138827 1.094011 0.000000 5 H 2.797219 2.136962 1.096114 1.802688 0.000000 6 H 2.187491 1.088973 2.142301 2.455692 3.072014 7 C 1.531106 2.585079 3.895050 4.720306 4.271073 8 H 2.156809 2.794541 4.129610 4.819960 4.742175 9 C 2.557182 3.936298 5.076760 6.019083 5.274468 10 H 2.773997 4.179915 5.140788 6.127187 5.357834 11 H 2.797054 4.239986 5.248707 6.240795 5.219141 12 C 3.931164 5.145483 6.414604 7.274972 6.698487 13 H 4.204597 5.242880 6.547206 7.327407 6.995977 14 C 5.118518 6.467759 7.634506 8.567691 7.810097 15 H 5.284159 6.667097 7.730605 8.694041 7.925716 16 H 5.277705 6.692744 7.785421 8.760772 7.809082 17 H 6.048137 7.321125 8.555478 9.444233 8.781296 18 H 4.224118 5.297310 6.637397 7.428831 6.894355 19 H 2.154962 2.851779 4.227111 4.929745 4.545543 20 H 1.102176 2.070089 2.664528 3.677817 2.975568 21 H 1.097757 2.147181 2.803115 3.813831 2.633038 22 H 2.787445 2.146833 1.264915 1.915248 1.860359 23 O 3.585020 3.373209 2.693409 3.257366 3.078091 24 C 4.530756 4.090181 3.482161 3.708682 4.116888 25 C 5.673040 4.961825 3.998016 3.873848 4.513317 26 H 6.533630 5.760215 4.895887 4.642940 5.508347 27 H 5.484857 4.547949 3.434026 3.078703 3.936532 28 H 6.146190 5.583343 4.503482 4.486551 4.787476 29 C 5.414262 5.300902 4.876388 5.224223 5.433083 30 H 5.020343 5.165131 5.018532 5.528367 5.587588 31 H 6.296032 6.063700 5.663259 5.861209 6.313546 32 H 5.905361 5.890182 5.307283 5.705969 5.672157 33 C 4.330392 3.676598 3.471135 3.529253 4.405320 34 H 3.805274 3.446766 3.644458 3.938342 4.578021 35 H 4.095458 3.102167 2.832495 2.651091 3.854876 36 H 5.367765 4.672869 4.479308 4.378634 5.432340 37 Br 3.085544 2.343088 3.157673 3.329802 3.399418 6 7 8 9 10 6 H 0.000000 7 C 2.747089 0.000000 8 H 2.528500 1.100505 0.000000 9 C 4.206463 1.533509 2.160895 0.000000 10 H 4.446549 2.165183 2.523116 1.100457 0.000000 11 H 4.737850 2.164142 3.069736 1.100524 1.757588 12 C 5.196033 2.563202 2.780514 1.534158 2.162444 13 H 5.073396 2.783661 2.547600 2.160705 2.517353 14 C 6.609033 3.934109 4.210540 2.561549 2.782366 15 H 6.803804 4.263786 4.438194 2.840639 2.615213 16 H 6.993263 4.254268 4.771040 2.820110 3.125614 17 H 7.364029 4.743629 4.891937 3.514794 3.795978 18 H 5.338360 2.789371 3.097563 2.161398 3.068175 19 H 2.989984 1.096747 1.758196 2.169296 3.074938 20 H 2.609543 2.164624 2.505747 2.791226 2.553870 21 H 3.065713 2.177026 3.076042 2.807446 3.104654 22 H 2.617991 4.154615 4.250805 5.137077 4.930238 23 O 3.704130 4.820970 4.819173 5.504890 5.010917 24 C 4.071356 5.571840 5.307876 6.345667 5.819687 25 C 4.978852 6.850444 6.636576 7.731846 7.271236 26 H 5.607689 7.598960 7.256219 8.509049 8.031346 27 H 4.602743 6.732449 6.584028 7.762385 7.446392 28 H 5.767387 7.413952 7.313625 8.164546 7.635485 29 C 5.246490 6.262134 5.924389 6.746131 6.009537 30 H 5.088662 5.669011 5.295073 5.986245 5.173587 31 H 5.852857 7.044671 6.576295 7.578486 6.851032 32 H 6.002731 6.867543 6.666446 7.226567 6.430524 33 C 3.254300 5.085102 4.573748 6.065373 5.690255 34 H 2.951390 4.310194 3.693857 5.193560 4.791885 35 H 2.619961 4.922491 4.477775 6.109067 5.920183 36 H 4.112762 5.994521 5.358302 6.962360 6.563368 37 Br 2.619590 3.447191 3.840123 4.804190 5.495041 11 12 13 14 15 11 H 0.000000 12 C 2.161700 0.000000 13 H 3.067246 1.099519 0.000000 14 C 2.788701 1.532241 2.162474 0.000000 15 H 3.169192 2.182644 2.519194 1.097190 0.000000 16 H 2.599005 2.182929 3.083081 1.097246 1.769919 17 H 3.788987 2.186006 2.514109 1.096350 1.771246 18 H 2.512102 1.099356 1.756418 2.163554 3.082995 19 H 2.516731 2.810195 3.125187 4.239452 4.804225 20 H 3.133141 4.214483 4.388394 5.234498 5.167886 21 H 2.598547 4.248076 4.762582 5.268294 5.493327 22 H 5.409655 6.509632 6.558213 7.617075 7.532672 23 O 5.833827 6.862677 6.847952 7.788003 7.500125 24 C 6.845997 7.557259 7.351313 8.532600 8.194103 25 C 8.150935 8.992214 8.816219 10.008771 9.704205 26 H 9.015649 9.681613 9.401016 10.716215 10.383011 27 H 8.123602 9.050016 8.925924 10.164116 9.973407 28 H 8.481591 9.496268 9.403753 10.408332 10.049434 29 C 7.305448 7.850803 7.571404 8.624438 8.102027 30 H 6.606662 6.999182 6.688176 7.690355 7.114117 31 H 8.220090 8.577950 8.185219 9.371114 8.827885 32 H 7.662642 8.410212 8.233861 9.068624 8.493137 33 C 6.739239 7.087048 6.716976 8.223694 7.987507 34 H 5.963606 6.115447 5.686170 7.229969 6.980103 35 H 6.721565 7.154082 6.843069 8.411748 8.313651 36 H 7.707067 7.865457 7.379913 8.992172 8.717465 37 Br 4.875695 5.672835 5.912365 7.068263 7.597167 16 17 18 19 20 16 H 0.000000 17 H 1.771159 0.000000 18 H 2.539365 2.497598 0.000000 19 H 4.463499 4.917547 2.587876 0.000000 20 H 5.455761 6.214207 4.751160 3.066303 0.000000 21 H 5.196849 6.246972 4.452057 2.529580 1.759551 22 H 7.835776 8.571085 6.929507 4.764187 2.395516 23 O 8.051716 8.762840 7.473060 5.638218 2.775550 24 C 8.936963 9.432924 8.190480 6.388967 3.754124 25 C 10.363582 10.923950 9.557820 7.559376 5.025094 26 H 11.149187 11.583430 10.258173 8.304448 5.890981 27 H 10.473041 11.080845 9.502278 7.308652 5.027318 28 H 10.685692 11.370466 10.104883 8.159860 5.427170 29 C 9.089185 9.495613 8.637084 7.211932 4.456445 30 H 8.200635 8.534389 7.849839 6.682640 4.008304 31 H 9.916414 10.179851 9.362663 7.971436 5.387101 32 H 9.439521 9.989176 9.228243 7.835193 4.899144 33 C 8.759055 9.016387 7.630541 5.806026 3.771163 34 H 7.826330 7.988447 6.707681 5.106875 3.215251 35 H 8.896291 9.199749 7.552901 5.470652 3.793671 36 H 9.605037 9.720955 8.418121 6.692654 4.819765 37 Br 7.155570 7.759513 5.350892 2.864189 4.083809 21 22 23 24 25 21 H 0.000000 22 H 3.207565 0.000000 23 O 4.020114 1.434662 0.000000 24 C 5.162366 2.306191 1.386823 0.000000 25 C 6.182379 3.019911 2.410519 1.552870 0.000000 26 H 7.134216 3.977082 3.380872 2.232713 1.100372 27 H 5.934443 2.743846 2.678202 2.182288 1.097484 28 H 6.509053 3.484112 2.662670 2.183638 1.097046 29 C 6.055918 3.644805 2.386497 1.548632 2.523411 30 H 5.710990 3.833244 2.645289 2.178677 3.481843 31 H 7.016491 4.486357 3.356981 2.220531 2.798053 32 H 6.387531 4.044066 2.641517 2.182099 2.766176 33 C 5.195709 2.641885 2.445216 1.553277 2.525340 34 H 4.773462 2.879934 2.698423 2.181807 3.483571 35 H 4.925665 2.358590 2.748111 2.196236 2.773702 36 H 6.269669 3.696967 3.398196 2.221465 2.799499 37 Br 3.191454 4.288848 5.640111 6.329524 6.981287 26 27 28 29 30 26 H 0.000000 27 H 1.777577 0.000000 28 H 1.779351 1.771096 0.000000 29 C 2.811406 3.480971 2.763407 0.000000 30 H 3.824198 4.325896 3.764869 1.097227 0.000000 31 H 2.637950 3.811558 3.139369 1.099556 1.780366 32 H 3.153633 3.765800 2.552283 1.097141 1.771132 33 C 2.791353 2.781410 3.484362 2.508985 2.755337 34 H 3.809863 3.777825 4.329562 2.754630 2.544831 35 H 3.120728 2.579063 3.786375 3.478029 3.768172 36 H 2.615971 3.169849 3.803098 2.762854 3.111748 37 Br 7.723565 6.339158 7.617049 7.615485 7.489441 31 32 33 34 35 31 H 0.000000 32 H 1.780269 0.000000 33 C 2.767826 3.473372 0.000000 34 H 3.116903 3.761884 1.098216 0.000000 35 H 3.780969 4.335472 1.096444 1.774290 0.000000 36 H 2.566222 3.777032 1.099084 1.779650 1.772277 37 Br 8.323244 8.208587 5.755597 5.554973 4.957250 36 37 36 H 0.000000 37 Br 6.619840 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.761115 0.154113 -0.630224 2 6 0 0.042710 -0.984176 -0.044530 3 6 0 1.219709 -1.407245 -0.762418 4 1 0 1.766106 -2.227371 -0.287336 5 1 0 1.042305 -1.620664 -1.822816 6 1 0 0.161989 -0.921288 1.036062 7 6 0 -1.918411 0.678483 0.224170 8 1 0 -1.535870 0.943166 1.221525 9 6 0 -2.613313 1.900562 -0.388437 10 1 0 -1.872094 2.695027 -0.562865 11 1 0 -3.012309 1.635528 -1.379252 12 6 0 -3.750365 2.452747 0.480957 13 1 0 -3.352740 2.711227 1.472937 14 6 0 -4.437780 3.679538 -0.127488 15 1 0 -3.730117 4.508843 -0.251158 16 1 0 -4.854129 3.450320 -1.116457 17 1 0 -5.259446 4.034098 0.505864 18 1 0 -4.494242 1.660922 0.649020 19 1 0 -2.644825 -0.128778 0.377482 20 1 0 -0.015520 0.953657 -0.770256 21 1 0 -1.111509 -0.117843 -1.634382 22 1 0 1.968853 -0.388218 -0.781891 23 8 0 2.747675 0.799924 -0.981915 24 6 0 3.644488 0.950963 0.065078 25 6 0 4.892401 0.057191 -0.170064 26 1 0 5.651473 0.146386 0.621563 27 1 0 4.586911 -0.995282 -0.228780 28 1 0 5.362828 0.320186 -1.125597 29 6 0 4.092288 2.432272 0.123900 30 1 0 3.218062 3.076648 0.280154 31 1 0 4.814024 2.628813 0.929810 32 1 0 4.552874 2.722266 -0.828720 33 6 0 3.018633 0.584681 1.438691 34 1 0 2.127955 1.202979 1.613269 35 1 0 2.707687 -0.466594 1.456619 36 1 0 3.713856 0.740892 2.275499 37 35 0 -1.495686 -2.741688 0.141349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4261428 0.2529534 0.1681594 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1108.7062532195 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999536 -0.019254 -0.000196 -0.023602 Ang= -3.49 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21466875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 1794 921. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-14 for 2274 2232. Error on total polarization charges = 0.01082 SCF Done: E(RB3LYP) = -3080.64416545 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0068 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 -0.000056801 -0.000216324 -0.000183333 2 6 -0.000763734 -0.000250198 0.000184868 3 6 0.000981017 0.000362962 -0.000630599 4 1 0.000106968 -0.000445287 -0.000104322 5 1 -0.000144093 -0.000268734 0.000144448 6 1 0.000125280 -0.000090558 0.000016908 7 6 -0.000340523 0.000117723 0.000293224 8 1 0.000055546 0.000104289 -0.000042074 9 6 0.000134971 0.000002913 -0.000150875 10 1 -0.000116948 0.000060077 -0.000035432 11 1 0.000012379 0.000021336 0.000059959 12 6 -0.000023871 0.000029248 0.000066576 13 1 -0.000050534 -0.000044342 -0.000040826 14 6 -0.000007189 -0.000021745 -0.000004743 15 1 0.000091746 -0.000055744 -0.000003462 16 1 -0.000068575 -0.000049983 0.000014718 17 1 0.000005934 0.000085135 -0.000017612 18 1 0.000121824 -0.000075357 0.000031983 19 1 0.000122169 -0.000037665 -0.000183927 20 1 0.000462811 0.000101792 -0.000123096 21 1 0.000021905 -0.000063088 0.000021548 22 1 0.001253731 -0.002174305 0.000237593 23 8 -0.003623488 -0.000712005 0.000744526 24 6 0.001856050 0.000850279 -0.000456788 25 6 -0.001018423 0.001022219 0.000496800 26 1 0.000037057 -0.000006492 -0.000205171 27 1 0.000079476 0.000219322 0.000243265 28 1 0.000093205 -0.000202827 -0.000265954 29 6 0.000382000 0.000542452 0.000403701 30 1 -0.000201198 -0.000042553 0.000023526 31 1 0.000107207 0.000224362 -0.000107739 32 1 0.000192970 -0.000109887 -0.000152362 33 6 0.000184174 0.000094313 -0.000135582 34 1 -0.000226970 0.000095214 0.000560604 35 1 -0.000113288 0.000518484 -0.000118285 36 1 0.000141735 0.000186789 -0.000391598 37 35 0.000185476 0.000228184 -0.000190466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003623488 RMS 0.000542347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011457971 RMS 0.000923229 Search for a saddle point. Step number 66 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 10 11 13 14 15 16 19 20 21 23 26 27 31 32 34 36 37 38 41 42 44 46 48 52 53 56 59 62 63 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03872 0.00054 0.00086 0.00170 0.00244 Eigenvalues --- 0.00304 0.00332 0.00434 0.00501 0.00564 Eigenvalues --- 0.00897 0.01211 0.01470 0.01743 0.02528 Eigenvalues --- 0.02905 0.03360 0.03470 0.03729 0.04003 Eigenvalues --- 0.04192 0.04258 0.04342 0.04365 0.04439 Eigenvalues --- 0.04516 0.04554 0.04588 0.04694 0.04713 Eigenvalues --- 0.04753 0.04819 0.04899 0.04906 0.04939 Eigenvalues --- 0.05395 0.05631 0.05835 0.06195 0.06810 Eigenvalues --- 0.06877 0.07104 0.07283 0.07764 0.08168 Eigenvalues --- 0.08695 0.09645 0.10291 0.10418 0.10970 Eigenvalues --- 0.11565 0.11591 0.11953 0.11956 0.12226 Eigenvalues --- 0.12487 0.13011 0.13159 0.13358 0.13802 Eigenvalues --- 0.14006 0.14351 0.14392 0.14818 0.15156 Eigenvalues --- 0.17044 0.17614 0.17999 0.19323 0.19856 Eigenvalues --- 0.22428 0.24198 0.24455 0.24984 0.25967 Eigenvalues --- 0.27517 0.31676 0.32595 0.32747 0.32834 Eigenvalues --- 0.33019 0.33045 0.33105 0.33238 0.33320 Eigenvalues --- 0.33415 0.33759 0.33937 0.34020 0.34039 Eigenvalues --- 0.34179 0.34224 0.34251 0.34356 0.34683 Eigenvalues --- 0.34804 0.34816 0.35193 0.35240 0.35416 Eigenvalues --- 0.35499 0.36417 0.39034 0.39536 0.40709 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71527 0.45050 0.39607 0.11928 -0.11649 D26 D22 A70 D2 A18 1 0.08195 -0.08124 0.07676 0.07383 -0.07352 RFO step: Lambda0=7.789521280D-05 Lambda=-1.62934280D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08668405 RMS(Int)= 0.00224876 Iteration 2 RMS(Cart)= 0.00862826 RMS(Int)= 0.00003534 Iteration 3 RMS(Cart)= 0.00003312 RMS(Int)= 0.00003156 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85647 0.00016 0.00000 0.00052 0.00051 2.85699 R2 2.89337 0.00007 0.00000 -0.00000 0.00000 2.89337 R3 2.08281 0.00036 0.00000 0.00083 0.00083 2.08364 R4 2.07446 0.00006 0.00000 0.00024 0.00024 2.07470 R5 2.72519 0.00026 0.00000 -0.00437 -0.00437 2.72081 R6 2.05786 -0.00014 0.00000 -0.00029 -0.00029 2.05757 R7 4.42779 -0.00037 0.00000 0.02796 0.02796 4.45575 R8 2.06738 -0.00019 0.00000 -0.00089 -0.00089 2.06649 R9 2.07135 0.00006 0.00000 -0.00019 -0.00019 2.07116 R10 2.39034 -0.00036 0.00000 0.01706 0.01706 2.40740 R11 2.07965 0.00005 0.00000 -0.00001 -0.00001 2.07964 R12 2.89791 0.00011 0.00000 0.00051 0.00051 2.89842 R13 2.07255 -0.00008 0.00000 -0.00064 -0.00064 2.07191 R14 2.07956 0.00000 0.00000 -0.00008 -0.00008 2.07948 R15 2.07969 -0.00003 0.00000 -0.00007 -0.00007 2.07962 R16 2.89914 -0.00008 0.00000 -0.00012 -0.00012 2.89902 R17 2.07779 -0.00002 0.00000 -0.00005 -0.00005 2.07774 R18 2.89552 0.00003 0.00000 0.00004 0.00004 2.89556 R19 2.07748 0.00000 0.00000 0.00004 0.00004 2.07752 R20 2.07339 0.00001 0.00000 0.00000 0.00000 2.07339 R21 2.07349 0.00000 0.00000 0.00001 0.00001 2.07351 R22 2.07180 -0.00000 0.00000 0.00001 0.00001 2.07181 R23 5.41253 0.00008 0.00000 0.00003 0.00003 5.41256 R24 2.71112 0.00066 0.00000 -0.03845 -0.03845 2.67267 R25 2.62072 0.00266 0.00000 0.00208 0.00208 2.62279 R26 2.93450 -0.00012 0.00000 -0.00164 -0.00164 2.93286 R27 2.92649 0.00036 0.00000 0.00096 0.00096 2.92745 R28 2.93527 0.00004 0.00000 -0.00234 -0.00234 2.93292 R29 2.07940 -0.00010 0.00000 -0.00106 -0.00106 2.07834 R30 2.07394 0.00001 0.00000 0.00059 0.00059 2.07453 R31 2.07312 0.00019 0.00000 0.00037 0.00037 2.07348 R32 2.07346 0.00011 0.00000 0.00020 0.00020 2.07366 R33 2.07786 0.00015 0.00000 0.00004 0.00004 2.07790 R34 2.07330 0.00024 0.00000 0.00073 0.00073 2.07402 R35 2.07533 -0.00029 0.00000 -0.00105 -0.00105 2.07428 R36 2.07198 -0.00042 0.00000 0.00077 0.00077 2.07274 R37 2.07697 -0.00001 0.00000 0.00023 0.00023 2.07720 A1 2.03044 -0.00007 0.00000 0.00213 0.00213 2.03257 A2 1.80881 0.00001 0.00000 -0.00330 -0.00330 1.80551 A3 1.91518 -0.00004 0.00000 -0.00175 -0.00176 1.91341 A4 1.91110 0.00009 0.00000 0.00315 0.00314 1.91425 A5 1.93267 0.00010 0.00000 -0.00005 -0.00005 1.93262 A6 1.85399 -0.00009 0.00000 -0.00048 -0.00049 1.85350 A7 2.05111 -0.00064 0.00000 -0.00138 -0.00138 2.04973 A8 1.98149 0.00027 0.00000 0.00510 0.00509 1.98658 A9 1.81980 0.00004 0.00000 -0.00233 -0.00234 1.81746 A10 2.00592 0.00016 0.00000 0.00207 0.00206 2.00797 A11 1.93404 0.00043 0.00000 0.00291 0.00291 1.93695 A12 1.60732 -0.00008 0.00000 -0.00864 -0.00862 1.59870 A13 1.99476 0.00057 0.00000 0.00539 0.00551 2.00027 A14 1.98954 -0.00002 0.00000 0.00161 0.00142 1.99096 A15 1.82833 -0.00169 0.00000 -0.01993 -0.01992 1.80841 A16 1.93369 -0.00034 0.00000 0.00102 0.00101 1.93470 A17 1.89106 0.00076 0.00000 0.00802 0.00803 1.89909 A18 1.81091 0.00071 0.00000 0.00282 0.00279 1.81371 A19 1.90218 0.00006 0.00000 0.00147 0.00148 1.90366 A20 1.97416 -0.00017 0.00000 -0.00200 -0.00201 1.97215 A21 1.90345 -0.00001 0.00000 -0.00116 -0.00116 1.90229 A22 1.90486 0.00006 0.00000 0.00071 0.00071 1.90557 A23 1.85519 0.00003 0.00000 0.00302 0.00301 1.85820 A24 1.92014 0.00003 0.00000 -0.00169 -0.00169 1.91845 A25 1.91073 0.00004 0.00000 0.00106 0.00106 1.91179 A26 1.90925 -0.00010 0.00000 -0.00136 -0.00136 1.90789 A27 1.97828 0.00012 0.00000 0.00007 0.00007 1.97835 A28 1.84976 0.00005 0.00000 0.00089 0.00089 1.85064 A29 1.90624 -0.00009 0.00000 -0.00013 -0.00014 1.90610 A30 1.90516 -0.00002 0.00000 -0.00047 -0.00047 1.90469 A31 1.90482 0.00004 0.00000 0.00029 0.00029 1.90511 A32 1.97758 -0.00008 0.00000 -0.00018 -0.00018 1.97739 A33 1.90593 -0.00001 0.00000 -0.00069 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A71 3.28353 0.00236 0.00000 0.02410 0.02416 3.30770 D1 -3.03367 0.00023 0.00000 -0.00410 -0.00410 -3.03777 D2 -0.62191 0.00004 0.00000 0.00413 0.00415 -0.61777 D3 1.10129 0.00006 0.00000 -0.00516 -0.00515 1.09614 D4 -0.93543 0.00030 0.00000 -0.00130 -0.00130 -0.93673 D5 1.47633 0.00012 0.00000 0.00693 0.00694 1.48326 D6 -3.08365 0.00013 0.00000 -0.00236 -0.00236 -3.08602 D7 1.03869 0.00019 0.00000 -0.00421 -0.00421 1.03449 D8 -2.83274 0.00000 0.00000 0.00402 0.00403 -2.82870 D9 -1.10953 0.00001 0.00000 -0.00527 -0.00526 -1.11479 D10 0.94087 0.00005 0.00000 0.00146 0.00147 0.94234 D11 3.06302 0.00006 0.00000 0.00208 0.00209 3.06511 D12 -1.07753 -0.00002 0.00000 -0.00231 -0.00229 -1.07982 D13 -1.10157 0.00002 0.00000 0.00202 0.00202 -1.09955 D14 1.02058 0.00004 0.00000 0.00264 0.00264 1.02323 D15 -3.11997 -0.00004 0.00000 -0.00175 -0.00174 -3.12171 D16 -3.14024 0.00002 0.00000 0.00074 0.00074 -3.13949 D17 -1.01808 0.00003 0.00000 0.00136 0.00136 -1.01672 D18 1.12456 -0.00005 0.00000 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D37 1.13813 -0.00008 0.00000 -0.01851 -0.01851 1.11963 D38 -3.12519 -0.00006 0.00000 -0.01761 -0.01761 3.14039 D39 -0.99476 -0.00007 0.00000 -0.01916 -0.01916 -1.01392 D40 -3.11585 0.00001 0.00000 -0.01542 -0.01542 -3.13127 D41 -1.09599 0.00003 0.00000 -0.01452 -0.01452 -1.11052 D42 1.03443 0.00001 0.00000 -0.01607 -0.01607 1.01836 D43 0.42760 0.00004 0.00000 0.00455 0.00457 0.43217 D44 -1.62076 -0.00005 0.00000 0.00179 0.00180 -1.61896 D45 2.60228 -0.00016 0.00000 0.00012 0.00013 2.60241 D46 1.00243 0.00008 0.00000 -0.00018 -0.00018 1.00225 D47 3.13475 0.00007 0.00000 0.00012 0.00012 3.13486 D48 -1.01322 0.00005 0.00000 -0.00067 -0.00067 -1.01389 D49 -1.13296 0.00001 0.00000 -0.00150 -0.00150 -1.13446 D50 0.99935 0.00001 0.00000 -0.00120 -0.00120 0.99815 D51 3.13457 -0.00002 0.00000 -0.00199 -0.00199 3.13258 D52 3.13514 0.00001 0.00000 -0.00222 -0.00222 3.13291 D53 -1.01574 0.00001 0.00000 -0.00192 -0.00192 -1.01766 D54 1.11948 -0.00002 0.00000 -0.00271 -0.00271 1.11677 D55 -1.06836 0.00005 0.00000 0.00025 0.00025 -1.06811 D56 1.02103 0.00004 0.00000 0.00003 0.00003 1.02107 D57 3.11791 0.00004 0.00000 -0.00004 -0.00004 3.11788 D58 1.06134 0.00006 0.00000 0.00062 0.00062 1.06196 D59 -3.13245 0.00004 0.00000 0.00040 0.00040 -3.13205 D60 -1.03557 0.00005 0.00000 0.00033 0.00033 -1.03524 D61 3.08251 0.00010 0.00000 0.00136 0.00136 3.08388 D62 -1.11128 0.00008 0.00000 0.00114 0.00114 -1.11014 D63 0.98560 0.00008 0.00000 0.00107 0.00107 0.98668 D64 0.06379 0.00001 0.00000 -0.00605 -0.00605 0.05774 D65 1.41828 -0.00040 0.00000 -0.09384 -0.09383 1.32445 D66 -2.78541 -0.00074 0.00000 -0.09758 -0.09759 -2.88300 D67 -0.70083 -0.00063 0.00000 -0.09577 -0.09577 -0.79660 D68 3.12446 -0.00078 0.00000 -0.01772 -0.01772 3.10674 D69 -1.05014 -0.00068 0.00000 -0.01653 -0.01654 -1.06668 D70 1.01000 -0.00064 0.00000 -0.01490 -0.01491 0.99508 D71 1.04760 -0.00009 0.00000 -0.01450 -0.01449 1.03311 D72 -3.12700 0.00000 0.00000 -0.01331 -0.01331 -3.14031 D73 -1.06686 0.00005 0.00000 -0.01169 -0.01168 -1.07855 D74 -1.00214 0.00032 0.00000 -0.01586 -0.01586 -1.01800 D75 1.10644 0.00041 0.00000 -0.01468 -0.01468 1.09177 D76 -3.11660 0.00046 0.00000 -0.01305 -0.01306 -3.12966 D77 1.04018 0.00015 0.00000 -0.01303 -0.01304 1.02714 D78 -3.13429 0.00016 0.00000 -0.01196 -0.01197 3.13692 D79 -1.02227 0.00023 0.00000 -0.01197 -0.01198 -1.03424 D80 3.13210 0.00044 0.00000 -0.00810 -0.00809 3.12400 D81 -1.04237 0.00045 0.00000 -0.00704 -0.00703 -1.04940 D82 1.06966 0.00052 0.00000 -0.00704 -0.00704 1.06262 D83 -1.09235 -0.00046 0.00000 -0.01109 -0.01109 -1.10344 D84 1.01637 -0.00045 0.00000 -0.01003 -0.01003 1.00634 D85 3.12840 -0.00038 0.00000 -0.01004 -0.01004 3.11836 D86 -0.99990 0.00046 0.00000 0.02863 0.02863 -0.97127 D87 1.07547 0.00074 0.00000 0.02888 0.02888 1.10435 D88 -3.10212 0.00064 0.00000 0.02822 0.02822 -3.07390 D89 -3.13149 -0.00057 0.00000 0.02047 0.02047 -3.11102 D90 -1.05611 -0.00029 0.00000 0.02072 0.02072 -1.03539 D91 1.04948 -0.00039 0.00000 0.02006 0.02006 1.06954 D92 1.09164 0.00005 0.00000 0.02527 0.02527 1.11691 D93 -3.11617 0.00033 0.00000 0.02551 0.02551 -3.09065 D94 -1.01057 0.00023 0.00000 0.02485 0.02485 -0.98572 Item Value Threshold Converged? Maximum Force 0.011458 0.000450 NO RMS Force 0.000923 0.000300 NO Maximum Displacement 0.364191 0.001800 NO RMS Displacement 0.091598 0.001200 NO Predicted change in Energy=-8.192619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024250 -0.305339 0.221547 2 6 0 0.112372 -0.094162 1.715982 3 6 0 1.419718 0.120063 2.279857 4 1 0 1.429420 0.270196 3.362997 5 1 0 2.162785 -0.628989 1.983182 6 1 0 -0.672927 0.544648 2.116925 7 6 0 -1.383923 -0.390290 -0.373534 8 1 0 -1.955223 0.501372 -0.074116 9 6 0 -1.382388 -0.497492 -1.903560 10 1 0 -0.850518 0.365141 -2.332378 11 1 0 -0.810508 -1.387927 -2.205476 12 6 0 -2.789794 -0.574713 -2.509114 13 1 0 -3.364432 0.310371 -2.200393 14 6 0 -2.787042 -0.672328 -4.038261 15 1 0 -2.317991 0.210517 -4.490372 16 1 0 -2.227998 -1.553443 -4.377480 17 1 0 -3.805289 -0.749944 -4.437189 18 1 0 -3.317126 -1.442142 -2.087077 19 1 0 -1.903442 -1.252585 0.060818 20 1 0 0.550151 0.570791 -0.192685 21 1 0 0.619873 -1.182705 -0.062732 22 1 0 1.819116 1.188970 1.713420 23 8 0 2.336683 2.229435 0.907287 24 6 0 2.137130 3.510224 1.403359 25 6 0 3.118891 3.801453 2.569567 26 1 0 3.023017 4.819586 2.974288 27 1 0 2.946345 3.093321 3.390498 28 1 0 4.151685 3.665092 2.225070 29 6 0 2.408613 4.523966 0.263859 30 1 0 1.734712 4.321741 -0.578222 31 1 0 2.266825 5.568703 0.576098 32 1 0 3.438085 4.409978 -0.099126 33 6 0 0.686239 3.726501 1.910267 34 1 0 -0.026746 3.495166 1.108399 35 1 0 0.467189 3.062359 2.755258 36 1 0 0.504900 4.759001 2.240895 37 35 0 -0.896048 -2.019607 2.629960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511852 0.000000 3 C 2.522883 1.439793 0.000000 4 H 3.489191 2.140101 1.093538 0.000000 5 H 2.789524 2.135798 1.096012 1.802843 0.000000 6 H 2.191116 1.088819 2.141491 2.459245 3.071901 7 C 1.531107 2.587019 3.893758 4.723643 4.265001 8 H 2.157895 2.798939 4.132410 4.829389 4.740061 9 C 2.555706 3.936758 5.072884 6.019321 5.262348 10 H 2.781599 4.186566 5.146527 6.135505 5.356524 11 H 2.785544 4.231237 5.231266 6.226920 5.192429 12 C 3.930384 5.148294 6.413809 7.279926 6.686682 13 H 4.210470 5.252599 6.557206 7.343973 6.995343 14 C 5.117031 6.469327 7.631732 8.570037 7.794899 15 H 5.287190 6.672205 7.733993 8.701842 7.917640 16 H 5.270810 6.688580 7.773454 8.753134 7.784062 17 H 6.047054 7.323908 8.554316 9.449115 8.766625 18 H 4.217447 5.295448 6.629351 7.427322 6.874421 19 H 2.153858 2.853947 4.225126 4.932668 4.540767 20 H 1.102617 2.068048 2.659467 3.675098 2.962171 21 H 1.097885 2.146230 2.797262 3.808136 2.621630 22 H 2.771316 2.135278 1.273943 1.927981 1.869720 23 O 3.498952 3.316723 2.678474 3.269901 3.059146 24 C 4.518790 4.145959 3.574370 3.852118 4.179705 25 C 5.652941 4.994355 4.064942 3.994198 4.570208 26 H 6.544849 5.848086 5.013812 4.836072 5.604396 27 H 5.489242 4.582080 3.521985 3.204973 4.055871 28 H 6.067466 5.541409 4.475921 4.497879 4.738497 29 C 5.386016 5.358031 4.943331 5.353320 5.437780 30 H 4.997518 5.234077 5.091359 5.660515 5.590507 31 H 6.297557 6.165148 5.771314 6.045017 6.356265 32 H 5.830207 5.885768 5.304407 5.758369 5.599427 33 C 4.421057 3.868403 3.698782 3.822145 4.599543 34 H 3.902941 3.643046 3.854334 4.195720 4.750573 35 H 4.237603 3.342098 3.128966 3.015197 4.134876 36 H 5.473238 4.897224 4.728441 4.718392 5.643176 37 Br 3.096145 2.357881 3.172308 3.344898 3.421784 6 7 8 9 10 6 H 0.000000 7 C 2.753545 0.000000 8 H 2.539058 1.100498 0.000000 9 C 4.213512 1.533778 2.161650 0.000000 10 H 4.456462 2.166165 2.517673 1.100412 0.000000 11 H 4.736762 2.163353 3.069611 1.100488 1.758110 12 C 5.209062 2.563433 2.789925 1.534096 2.162257 13 H 5.092967 2.784018 2.558008 2.160844 2.517972 14 C 6.620939 3.934275 4.217101 2.561361 2.781458 15 H 6.817202 4.264013 4.440665 2.840462 2.614254 16 H 6.999823 4.254054 4.776569 2.819640 3.124237 17 H 7.378622 4.744013 4.901524 3.514749 3.795302 18 H 5.349089 2.789247 3.111919 2.160846 3.067670 19 H 2.995294 1.096409 1.759901 2.168050 3.074585 20 H 2.613599 2.167263 2.509138 2.793391 2.565629 21 H 3.066917 2.177089 3.076908 2.804856 3.115954 22 H 2.605427 4.136291 4.232459 5.116281 4.916719 23 O 3.655063 4.727195 4.729673 5.400785 4.912155 24 C 4.147317 5.546997 5.289941 6.275708 5.724798 25 C 5.018919 6.819669 6.605015 7.664940 7.182862 26 H 5.715783 7.600779 7.261034 8.454130 7.937699 27 H 4.606176 6.712280 6.538128 7.723919 7.389888 28 H 5.746803 7.337698 7.251875 8.062174 7.528747 29 C 5.363275 6.240154 5.944624 6.654655 5.887122 30 H 5.227522 5.654293 5.335257 5.890488 5.041345 31 H 6.021414 7.052614 6.627693 7.500946 6.727118 32 H 6.062349 6.809525 6.660750 7.111695 6.303985 33 C 3.466155 5.142888 4.616986 6.055297 5.626758 34 H 3.184373 4.374337 3.752355 5.181793 4.723833 35 H 2.836583 5.013656 4.520188 6.148013 5.907231 36 H 4.377604 6.076026 5.434969 6.954789 6.485213 37 Br 2.624574 3.451619 3.845675 4.806887 5.505806 11 12 13 14 15 11 H 0.000000 12 C 2.161270 0.000000 13 H 3.067045 1.099495 0.000000 14 C 2.788884 1.532262 2.162599 0.000000 15 H 3.169901 2.182789 2.519725 1.097191 0.000000 16 H 2.598899 2.182732 3.083016 1.097252 1.769858 17 H 3.788968 2.186186 2.514335 1.096355 1.771262 18 H 2.509999 1.099376 1.756809 2.163498 3.083079 19 H 2.519704 2.801728 3.112940 4.233190 4.798525 20 H 3.120785 4.222944 4.407116 5.241246 5.179396 21 H 2.584465 4.240315 4.761676 5.260455 5.493278 22 H 5.377087 6.494800 6.554315 7.600195 7.520642 23 O 5.716590 6.768737 6.770760 7.689683 7.407883 24 C 6.760483 7.501249 7.313910 8.447038 8.091491 25 C 8.072847 8.936240 8.773462 9.927646 9.607145 26 H 8.947574 9.641314 9.376025 10.634555 10.270883 27 H 8.093853 9.009062 8.878558 10.111296 9.906155 28 H 8.353806 9.411300 9.345099 10.304778 9.944242 29 C 7.170134 7.791620 7.560091 8.514960 7.971784 30 H 6.459598 6.940804 6.687586 7.573563 6.973628 31 H 8.099496 8.534020 8.189629 9.261984 8.683306 32 H 7.490190 8.333166 8.215615 8.949795 8.369642 33 C 6.733273 7.079137 6.706371 8.173027 7.896564 34 H 5.953204 6.106124 5.677250 7.174633 6.883673 35 H 6.785752 7.179822 6.842020 8.407724 8.269787 36 H 7.699690 7.865501 7.381537 8.931071 8.600429 37 Br 4.877272 5.664281 5.903730 7.060892 7.595689 16 17 18 19 20 16 H 0.000000 17 H 1.771164 0.000000 18 H 2.538608 2.498092 0.000000 19 H 4.460307 4.909352 2.578350 0.000000 20 H 5.453714 6.223345 4.753573 3.067423 0.000000 21 H 5.183133 6.237405 4.434551 2.527304 1.759687 22 H 7.810187 8.557062 6.909958 4.748655 2.371846 23 O 7.941992 8.669714 7.376466 5.551543 2.674459 24 C 8.838165 9.358065 8.152177 6.388504 3.702178 25 C 10.272564 10.851456 9.518505 7.553869 4.966450 26 H 11.056091 11.514140 10.248126 8.344433 5.847823 27 H 10.426300 11.028506 9.476568 7.313966 4.994407 28 H 10.560640 11.277928 10.023053 8.095189 5.328346 29 C 8.942879 9.408855 8.596827 7.211351 4.392027 30 H 8.040847 8.444243 7.811535 6.687126 3.952398 31 H 9.770687 10.095985 9.350132 8.011655 5.340142 32 H 9.272065 9.894951 9.155989 7.786020 4.805025 33 C 8.712425 8.972323 7.662935 5.909163 3.794658 34 H 7.773598 7.940522 6.739042 5.211578 3.252322 35 H 8.913227 9.193423 7.619698 5.612365 3.860720 36 H 9.545605 9.670730 8.473099 6.833155 4.844116 37 Br 7.148120 7.747278 5.333435 2.864203 4.094995 21 22 23 24 25 21 H 0.000000 22 H 3.196520 0.000000 23 O 3.940948 1.414317 0.000000 24 C 5.145393 2.363364 1.387923 0.000000 25 C 6.165704 3.040965 2.417905 1.552001 0.000000 26 H 7.143254 4.027473 3.384144 2.228686 1.099812 27 H 5.968389 2.776651 2.698949 2.185717 1.097794 28 H 6.419413 3.440035 2.663061 2.181198 1.097240 29 C 5.989353 3.683875 2.384124 1.549141 2.518493 30 H 5.639816 3.882397 2.635688 2.178799 3.477819 31 H 6.978687 4.547088 3.356379 2.222278 2.796982 32 H 6.262726 4.035006 2.642105 2.181628 2.755741 33 C 5.291260 2.785898 2.443592 1.552037 2.521525 34 H 4.865402 3.015261 2.688553 2.183939 3.481932 35 H 5.097543 2.534309 2.757493 2.194748 2.759033 36 H 6.373679 3.840640 3.395974 2.219253 2.803189 37 Br 3.201408 4.301992 5.610037 6.425243 7.071642 26 27 28 29 30 26 H 0.000000 27 H 1.777386 0.000000 28 H 1.779909 1.771437 0.000000 29 C 2.794872 3.480198 2.760854 0.000000 30 H 3.811550 4.327565 3.759174 1.097332 0.000000 31 H 2.623799 3.809215 3.145718 1.099578 1.780593 32 H 3.128248 3.762030 2.542827 1.097526 1.771665 33 C 2.790611 2.774902 3.480257 2.512605 2.765174 34 H 3.812701 3.769447 4.328408 2.775366 2.575006 35 H 3.109353 2.559434 3.770928 3.480301 3.782162 36 H 2.623442 3.171235 3.807351 2.754639 3.106615 37 Br 7.890006 6.440841 7.613103 7.703088 7.577997 31 32 33 34 35 31 H 0.000000 32 H 1.780568 0.000000 33 C 2.769832 3.475264 0.000000 34 H 3.137415 3.781541 1.097660 0.000000 35 H 3.777458 4.334721 1.096849 1.772975 0.000000 36 H 2.555689 3.768433 1.099206 1.778335 1.773298 37 Br 8.473758 8.220230 6.003278 5.786498 5.263126 36 37 36 H 0.000000 37 Br 6.932788 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.729922 0.147047 -0.610545 2 6 0 -0.003788 -1.044633 -0.028888 3 6 0 1.146514 -1.534124 -0.743176 4 1 0 1.637529 -2.394745 -0.280507 5 1 0 0.967541 -1.713786 -1.809447 6 1 0 0.107644 -1.006341 1.053537 7 6 0 -1.861343 0.736352 0.236151 8 1 0 -1.475076 0.970310 1.239723 9 6 0 -2.471293 2.003040 -0.376987 10 1 0 -1.683988 2.758353 -0.520371 11 1 0 -2.857207 1.771802 -1.381314 12 6 0 -3.600428 2.605171 0.469147 13 1 0 -3.217616 2.828101 1.475450 14 6 0 -4.202532 3.875776 -0.139838 15 1 0 -3.447556 4.666532 -0.232272 16 1 0 -4.602753 3.682448 -1.143038 17 1 0 -5.021161 4.266761 0.475769 18 1 0 -4.390721 1.852938 0.604094 19 1 0 -2.638902 -0.024604 0.372019 20 1 0 0.068388 0.897002 -0.737174 21 1 0 -1.085856 -0.094889 -1.620560 22 1 0 1.950655 -0.546143 -0.729655 23 8 0 2.723274 0.624580 -0.910657 24 6 0 3.681878 0.851586 0.067032 25 6 0 4.897754 -0.091955 -0.133175 26 1 0 5.701871 0.074275 0.598500 27 1 0 4.577268 -1.138769 -0.051802 28 1 0 5.313770 0.050690 -1.138421 29 6 0 4.168167 2.317298 -0.055649 30 1 0 3.317386 2.999680 0.065447 31 1 0 4.930655 2.580442 0.691639 32 1 0 4.591534 2.487325 -1.053855 33 6 0 3.122986 0.643707 1.499946 34 1 0 2.241681 1.280162 1.651881 35 1 0 2.813574 -0.398041 1.648613 36 1 0 3.858989 0.888203 2.278903 37 35 0 -1.666623 -2.708284 0.134971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4199047 0.2527997 0.1670308 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.3511364321 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 0.006289 -0.001034 0.020632 Ang= 2.47 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 22113675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2699 2609. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 4.03D-15 for 2266 210. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -3080.64485002 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0068 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 0.000024164 0.000120347 0.000027484 2 6 0.000189916 0.000256817 0.000081868 3 6 -0.000186119 -0.000089438 -0.000014964 4 1 -0.000096853 -0.000071043 -0.000020450 5 1 0.000089658 0.000092697 -0.000039705 6 1 -0.000077389 -0.000066778 -0.000035552 7 6 0.000145305 0.000015211 -0.000050149 8 1 -0.000021550 -0.000034716 0.000024398 9 6 0.000001753 0.000052705 0.000008034 10 1 0.000010509 0.000015846 0.000031594 11 1 0.000034680 0.000031400 -0.000035565 12 6 -0.000015215 0.000002575 -0.000015512 13 1 -0.000087202 -0.000049307 -0.000030087 14 6 0.000004510 -0.000025722 0.000004091 15 1 0.000091312 -0.000041178 0.000006519 16 1 -0.000069015 -0.000051753 0.000001927 17 1 0.000000256 0.000086685 -0.000011475 18 1 0.000054476 -0.000018172 0.000013128 19 1 -0.000170062 0.000011749 -0.000048446 20 1 0.000110481 0.000192530 -0.000186565 21 1 -0.000125355 -0.000074387 0.000054583 22 1 0.000379962 0.000472852 0.000279547 23 8 -0.000632473 -0.000230006 -0.000359613 24 6 0.000679252 -0.000307525 0.000174174 25 6 -0.000289325 0.000081546 0.000290233 26 1 0.000047601 0.000038438 -0.000065192 27 1 0.000026734 0.000252202 0.000039595 28 1 -0.000003545 -0.000044092 -0.000076898 29 6 0.000197315 -0.000032872 -0.000122886 30 1 -0.000140405 0.000084731 -0.000036937 31 1 0.000108038 -0.000034734 0.000059594 32 1 -0.000294521 0.000075853 0.000067924 33 6 -0.000015972 -0.000222904 -0.000334294 34 1 -0.000039124 0.000039952 0.000071660 35 1 0.000004631 -0.000392630 0.000068457 36 1 -0.000035036 -0.000047447 0.000060095 37 35 0.000098607 -0.000089433 0.000119385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679252 RMS 0.000160579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001647824 RMS 0.000204076 Search for a saddle point. Step number 67 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 13 14 15 16 19 20 21 23 25 26 27 29 30 31 32 34 36 37 38 40 41 42 43 44 46 48 50 52 53 56 58 59 61 62 63 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03906 -0.00149 0.00168 0.00187 0.00262 Eigenvalues --- 0.00341 0.00388 0.00469 0.00578 0.00641 Eigenvalues --- 0.00971 0.01221 0.01478 0.01747 0.02533 Eigenvalues --- 0.02929 0.03381 0.03493 0.03733 0.04004 Eigenvalues --- 0.04196 0.04259 0.04343 0.04366 0.04442 Eigenvalues --- 0.04519 0.04557 0.04595 0.04696 0.04714 Eigenvalues --- 0.04763 0.04824 0.04901 0.04906 0.04939 Eigenvalues --- 0.05394 0.05657 0.05821 0.06199 0.06810 Eigenvalues --- 0.06888 0.07105 0.07303 0.07758 0.08180 Eigenvalues --- 0.08698 0.09674 0.10319 0.10444 0.10977 Eigenvalues --- 0.11561 0.11611 0.11955 0.11957 0.12240 Eigenvalues --- 0.12506 0.13099 0.13301 0.13394 0.13802 Eigenvalues --- 0.14013 0.14389 0.14426 0.14860 0.15157 Eigenvalues --- 0.17044 0.17634 0.18027 0.19341 0.20226 Eigenvalues --- 0.22440 0.24212 0.24478 0.24984 0.25993 Eigenvalues --- 0.27525 0.31681 0.32596 0.32747 0.32837 Eigenvalues --- 0.33030 0.33047 0.33105 0.33240 0.33330 Eigenvalues --- 0.33417 0.33759 0.33944 0.34026 0.34041 Eigenvalues --- 0.34181 0.34225 0.34251 0.34356 0.34683 Eigenvalues --- 0.34805 0.34816 0.35193 0.35241 0.35417 Eigenvalues --- 0.35499 0.36417 0.39035 0.39536 0.40789 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71674 0.45021 0.39656 0.11879 -0.11649 D26 D22 D2 A18 A44 1 0.08237 -0.08207 0.07290 -0.07242 -0.07191 RFO step: Lambda0=2.673985563D-06 Lambda=-1.49077956D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17969667 RMS(Int)= 0.02601935 Iteration 2 RMS(Cart)= 0.15871503 RMS(Int)= 0.00702287 Iteration 3 RMS(Cart)= 0.01256850 RMS(Int)= 0.00022164 Iteration 4 RMS(Cart)= 0.00004041 RMS(Int)= 0.00021958 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85699 0.00002 0.00000 0.00170 0.00159 2.85857 R2 2.89337 -0.00003 0.00000 0.00076 0.00063 2.89401 R3 2.08364 0.00027 0.00000 0.00001 0.00001 2.08365 R4 2.07470 -0.00003 0.00000 -0.00037 -0.00037 2.07433 R5 2.72081 -0.00015 0.00000 0.00503 0.00503 2.72584 R6 2.05757 0.00001 0.00000 0.00051 0.00051 2.05808 R7 4.45575 0.00002 0.00000 -0.03219 -0.03202 4.42373 R8 2.06649 -0.00002 0.00000 0.00019 0.00019 2.06668 R9 2.07116 -0.00000 0.00000 0.00050 0.00050 2.07167 R10 2.40740 -0.00026 0.00000 -0.01573 -0.01573 2.39167 R11 2.07964 -0.00000 0.00000 -0.00013 -0.00013 2.07951 R12 2.89842 0.00002 0.00000 -0.00034 -0.00034 2.89808 R13 2.07191 0.00010 0.00000 0.00116 0.00100 2.07292 R14 2.07948 0.00000 0.00000 0.00006 0.00006 2.07954 R15 2.07962 -0.00000 0.00000 -0.00007 -0.00007 2.07955 R16 2.89902 0.00004 0.00000 0.00019 0.00019 2.89921 R17 2.07774 0.00000 0.00000 -0.00003 -0.00003 2.07771 R18 2.89556 -0.00000 0.00000 0.00001 0.00001 2.89556 R19 2.07752 -0.00001 0.00000 -0.00004 -0.00004 2.07748 R20 2.07339 0.00000 0.00000 -0.00000 -0.00000 2.07339 R21 2.07351 0.00001 0.00000 0.00001 0.00001 2.07352 R22 2.07181 -0.00000 0.00000 -0.00002 -0.00002 2.07179 R23 5.41256 0.00014 0.00000 0.00918 0.00923 5.42179 R24 2.67267 -0.00054 0.00000 0.03440 0.03440 2.70708 R25 2.62279 -0.00052 0.00000 -0.00305 -0.00305 2.61974 R26 2.93286 0.00007 0.00000 0.00097 0.00097 2.93383 R27 2.92745 0.00007 0.00000 0.00108 0.00108 2.92853 R28 2.93292 -0.00009 0.00000 0.00222 0.00222 2.93515 R29 2.07834 0.00000 0.00000 -0.00038 -0.00038 2.07796 R30 2.07453 -0.00014 0.00000 -0.00183 -0.00183 2.07270 R31 2.07348 0.00003 0.00000 0.00047 0.00047 2.07395 R32 2.07366 0.00010 0.00000 0.00094 0.00094 2.07460 R33 2.07790 -0.00004 0.00000 -0.00018 -0.00018 2.07772 R34 2.07402 -0.00029 0.00000 -0.00103 -0.00103 2.07300 R35 2.07428 -0.00004 0.00000 -0.00018 -0.00018 2.07410 R36 2.07274 0.00028 0.00000 0.00109 0.00109 2.07384 R37 2.07720 -0.00002 0.00000 0.00110 0.00110 2.07830 A1 2.03257 0.00001 0.00000 -0.00448 -0.00521 2.02737 A2 1.80551 0.00009 0.00000 0.01108 0.01141 1.81692 A3 1.91341 -0.00003 0.00000 -0.00349 -0.00338 1.91003 A4 1.91425 -0.00005 0.00000 -0.00145 -0.00113 1.91312 A5 1.93262 -0.00004 0.00000 -0.00272 -0.00266 1.92996 A6 1.85350 0.00004 0.00000 0.00259 0.00249 1.85599 A7 2.04973 -0.00002 0.00000 0.00028 0.00051 2.05024 A8 1.98658 -0.00005 0.00000 -0.00144 -0.00148 1.98510 A9 1.81746 0.00005 0.00000 -0.00177 -0.00233 1.81513 A10 2.00797 0.00005 0.00000 -0.00076 -0.00086 2.00712 A11 1.93695 0.00000 0.00000 -0.00260 -0.00220 1.93476 A12 1.59870 -0.00003 0.00000 0.00762 0.00759 1.60629 A13 2.00027 0.00001 0.00000 -0.00565 -0.00567 1.99461 A14 1.99096 0.00034 0.00000 -0.00210 -0.00216 1.98880 A15 1.80841 -0.00071 0.00000 0.01412 0.01412 1.82253 A16 1.93470 -0.00012 0.00000 -0.00337 -0.00339 1.93131 A17 1.89909 0.00037 0.00000 0.00056 0.00058 1.89967 A18 1.81371 0.00009 0.00000 -0.00163 -0.00163 1.81208 A19 1.90366 0.00002 0.00000 -0.00009 0.00011 1.90377 A20 1.97215 -0.00012 0.00000 0.00031 0.00061 1.97276 A21 1.90229 0.00004 0.00000 0.00062 -0.00035 1.90194 A22 1.90557 0.00007 0.00000 0.00135 0.00114 1.90671 A23 1.85820 -0.00004 0.00000 -0.00125 -0.00114 1.85705 A24 1.91845 0.00004 0.00000 -0.00103 -0.00047 1.91798 A25 1.91179 -0.00005 0.00000 0.00015 0.00015 1.91195 A26 1.90789 -0.00006 0.00000 -0.00119 -0.00119 1.90671 A27 1.97835 0.00017 0.00000 0.00086 0.00086 1.97921 A28 1.85064 0.00002 0.00000 -0.00020 -0.00020 1.85044 A29 1.90610 -0.00004 0.00000 0.00026 0.00026 1.90637 A30 1.90469 -0.00005 0.00000 0.00005 0.00005 1.90474 A31 1.90511 0.00004 0.00000 0.00054 0.00054 1.90565 A32 1.97739 -0.00010 0.00000 -0.00050 -0.00050 1.97689 A33 1.90523 0.00005 0.00000 0.00027 0.00027 1.90550 A34 1.90968 0.00003 0.00000 0.00036 0.00036 1.91005 A35 1.85113 -0.00002 0.00000 -0.00026 -0.00026 1.85087 A36 1.91102 0.00001 0.00000 -0.00040 -0.00040 1.91063 A37 1.93985 -0.00000 0.00000 -0.00010 -0.00010 1.93975 A38 1.93970 -0.00001 0.00000 -0.00019 -0.00019 1.93952 A39 1.94547 0.00002 0.00000 0.00009 0.00009 1.94556 A40 1.87648 0.00000 0.00000 0.00004 0.00004 1.87652 A41 1.87976 0.00000 0.00000 0.00021 0.00021 1.87997 A42 1.87953 -0.00000 0.00000 -0.00003 -0.00003 1.87950 A43 1.98155 -0.00004 0.00000 0.01309 0.01107 1.99262 A44 2.00704 -0.00165 0.00000 -0.06512 -0.06512 1.94192 A45 1.92921 0.00042 0.00000 0.01608 0.01606 1.94527 A46 1.89207 0.00015 0.00000 0.00523 0.00515 1.89722 A47 1.96031 -0.00062 0.00000 -0.01961 -0.01959 1.94072 A48 1.89555 -0.00029 0.00000 -0.00213 -0.00217 1.89337 A49 1.89630 0.00005 0.00000 -0.00015 -0.00011 1.89619 A50 1.88902 0.00029 0.00000 0.00070 0.00070 1.88972 A51 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-0.01153 1.13028 A70 3.07630 -0.00117 0.00000 0.01588 0.01587 3.09217 A71 3.30770 -0.00041 0.00000 -0.00833 -0.00833 3.29937 D1 -3.03777 0.00001 0.00000 0.03719 0.03697 -3.00080 D2 -0.61777 0.00000 0.00000 0.03441 0.03426 -0.58350 D3 1.09614 -0.00002 0.00000 0.04177 0.04131 1.13745 D4 -0.93673 0.00001 0.00000 0.04077 0.04075 -0.89599 D5 1.48326 0.00001 0.00000 0.03799 0.03805 1.52131 D6 -3.08602 -0.00002 0.00000 0.04535 0.04509 -3.04092 D7 1.03449 0.00008 0.00000 0.04770 0.04777 1.08226 D8 -2.82870 0.00008 0.00000 0.04492 0.04507 -2.78363 D9 -1.11479 0.00005 0.00000 0.05228 0.05211 -1.06268 D10 0.94234 0.00004 0.00000 0.05381 0.05393 0.99626 D11 3.06511 0.00006 0.00000 0.05566 0.05587 3.12098 D12 -1.07982 0.00005 0.00000 0.05500 0.05542 -1.02440 D13 -1.09955 -0.00004 0.00000 0.04347 0.04341 -1.05614 D14 1.02323 -0.00002 0.00000 0.04532 0.04535 1.06858 D15 -3.12171 -0.00003 0.00000 0.04466 0.04491 -3.07680 D16 -3.13949 -0.00003 0.00000 0.04280 0.04262 -3.09687 D17 -1.01672 -0.00001 0.00000 0.04465 0.04457 -0.97215 D18 1.12154 -0.00002 0.00000 0.04399 0.04412 1.16566 D19 3.13882 -0.00011 0.00000 0.01310 0.01321 -3.13116 D20 -0.88765 0.00005 0.00000 0.00081 0.00094 -0.88671 D21 1.07215 -0.00011 0.00000 0.00617 0.00629 1.07843 D22 0.72745 -0.00006 0.00000 0.01618 0.01618 0.74364 D23 2.98417 0.00010 0.00000 0.00389 0.00391 2.98808 D24 -1.33922 -0.00006 0.00000 0.00925 0.00926 -1.32996 D25 -1.05715 -0.00005 0.00000 0.00881 0.00866 -1.04849 D26 1.19956 0.00011 0.00000 -0.00349 -0.00361 1.19596 D27 -3.12383 -0.00005 0.00000 0.00188 0.00174 -3.12209 D28 -0.51338 0.00001 0.00000 -0.04812 -0.04799 -0.56137 D29 -2.73457 -0.00001 0.00000 -0.04569 -0.04573 -2.78030 D30 1.49495 -0.00005 0.00000 -0.04766 -0.04768 1.44727 D31 1.61138 -0.00031 0.00000 -0.00461 -0.00465 1.60673 D32 -0.56173 0.00017 0.00000 -0.00688 -0.00688 -0.56861 D33 -2.61792 -0.00023 0.00000 -0.00022 -0.00018 -2.61810 D34 -1.00207 0.00002 0.00000 0.01778 0.01746 -0.98461 D35 1.01869 -0.00002 0.00000 0.01695 0.01663 1.03532 D36 -3.13562 -0.00001 0.00000 0.01673 0.01641 -3.11920 D37 1.11963 0.00002 0.00000 0.01883 0.01883 1.13846 D38 3.14039 -0.00003 0.00000 0.01800 0.01800 -3.12480 D39 -1.01392 -0.00001 0.00000 0.01778 0.01778 -0.99614 D40 -3.13127 0.00003 0.00000 0.01752 0.01784 -3.11344 D41 -1.11052 -0.00001 0.00000 0.01669 0.01701 -1.09351 D42 1.01836 0.00000 0.00000 0.01647 0.01679 1.03515 D43 0.43217 -0.00003 0.00000 -0.08841 -0.08831 0.34386 D44 -1.61896 -0.00005 0.00000 -0.08794 -0.08764 -1.70661 D45 2.60241 -0.00013 0.00000 -0.08829 -0.08810 2.51431 D46 1.00225 0.00005 0.00000 0.00169 0.00169 1.00394 D47 3.13486 0.00004 0.00000 0.00221 0.00221 3.13707 D48 -1.01389 0.00002 0.00000 0.00155 0.00155 -1.01234 D49 -1.13446 0.00002 0.00000 0.00071 0.00071 -1.13375 D50 0.99815 0.00002 0.00000 0.00123 0.00123 0.99938 D51 3.13258 -0.00000 0.00000 0.00057 0.00057 3.13315 D52 3.13291 0.00005 0.00000 0.00078 0.00078 3.13370 D53 -1.01766 0.00005 0.00000 0.00130 0.00130 -1.01636 D54 1.11677 0.00003 0.00000 0.00064 0.00064 1.11741 D55 -1.06811 0.00007 0.00000 0.00704 0.00704 -1.06106 D56 1.02107 0.00006 0.00000 0.00690 0.00690 1.02797 D57 3.11788 0.00006 0.00000 0.00679 0.00679 3.12467 D58 1.06196 0.00007 0.00000 0.00766 0.00766 1.06962 D59 -3.13205 0.00006 0.00000 0.00752 0.00752 -3.12453 D60 -1.03524 0.00006 0.00000 0.00741 0.00741 -1.02783 D61 3.08388 0.00007 0.00000 0.00733 0.00733 3.09121 D62 -1.11014 0.00006 0.00000 0.00719 0.00719 -1.10295 D63 0.98668 0.00006 0.00000 0.00708 0.00708 0.99376 D64 0.05774 0.00002 0.00000 0.09054 0.09109 0.14882 D65 1.32445 0.00010 0.00000 -0.38322 -0.38331 0.94114 D66 -2.88300 0.00008 0.00000 -0.37317 -0.37312 3.02707 D67 -0.79660 0.00016 0.00000 -0.38091 -0.38086 -1.17746 D68 3.10674 0.00014 0.00000 -0.04258 -0.04257 3.06417 D69 -1.06668 0.00017 0.00000 -0.04356 -0.04356 -1.11024 D70 0.99508 0.00023 0.00000 -0.03867 -0.03866 0.95642 D71 1.03311 -0.00011 0.00000 -0.05715 -0.05715 0.97596 D72 -3.14031 -0.00009 0.00000 -0.05813 -0.05814 3.08474 D73 -1.07855 -0.00002 0.00000 -0.05324 -0.05324 -1.13179 D74 -1.01800 -0.00033 0.00000 -0.05672 -0.05672 -1.07472 D75 1.09177 -0.00030 0.00000 -0.05770 -0.05771 1.03406 D76 -3.12966 -0.00024 0.00000 -0.05281 -0.05281 3.10072 D77 1.02714 -0.00023 0.00000 -0.01952 -0.01952 1.00762 D78 3.13692 -0.00023 0.00000 -0.02131 -0.02132 3.11561 D79 -1.03424 -0.00029 0.00000 -0.02380 -0.02381 -1.05805 D80 3.12400 0.00020 0.00000 0.00165 0.00165 3.12565 D81 -1.04940 0.00019 0.00000 -0.00014 -0.00015 -1.04954 D82 1.06262 0.00013 0.00000 -0.00263 -0.00264 1.05998 D83 -1.10344 0.00026 0.00000 0.00070 0.00071 -1.10273 D84 1.00634 0.00026 0.00000 -0.00109 -0.00108 1.00526 D85 3.11836 0.00020 0.00000 -0.00358 -0.00358 3.11478 D86 -0.97127 0.00005 0.00000 -0.03801 -0.03804 -1.00931 D87 1.10435 -0.00006 0.00000 -0.04892 -0.04890 1.05545 D88 -3.07390 -0.00002 0.00000 -0.04370 -0.04371 -3.11762 D89 -3.11102 -0.00010 0.00000 -0.04530 -0.04533 3.12684 D90 -1.03539 -0.00022 0.00000 -0.05621 -0.05620 -1.09159 D91 1.06954 -0.00018 0.00000 -0.05099 -0.05101 1.01853 D92 1.11691 0.00005 0.00000 -0.04307 -0.04307 1.07384 D93 -3.09065 -0.00006 0.00000 -0.05398 -0.05394 3.13859 D94 -0.98572 -0.00003 0.00000 -0.04876 -0.04875 -1.03447 Item Value Threshold Converged? Maximum Force 0.001648 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 1.366226 0.001800 NO RMS Displacement 0.323419 0.001200 NO Predicted change in Energy=-4.713114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095807 -0.294980 0.148508 2 6 0 0.277464 -0.089852 1.636176 3 6 0 1.613092 0.172803 2.113443 4 1 0 1.686147 0.302467 3.196909 5 1 0 2.361711 -0.545137 1.758538 6 1 0 -0.502430 0.517405 2.093468 7 6 0 -1.349800 -0.380562 -0.349700 8 1 0 -1.886301 0.534152 -0.055739 9 6 0 -1.451054 -0.559722 -1.869428 10 1 0 -0.919351 0.261545 -2.373209 11 1 0 -0.929266 -1.483587 -2.161332 12 6 0 -2.896214 -0.615168 -2.381475 13 1 0 -3.420722 0.303973 -2.083279 14 6 0 -2.993819 -0.787891 -3.900843 15 1 0 -2.518964 0.050477 -4.425700 16 1 0 -2.493084 -1.708058 -4.227242 17 1 0 -4.037450 -0.840970 -4.232492 18 1 0 -3.424125 -1.441301 -1.884091 19 1 0 -1.853545 -1.211968 0.158516 20 1 0 0.592761 0.578214 -0.305739 21 1 0 0.666879 -1.176243 -0.171132 22 1 0 1.942109 1.256719 1.548941 23 8 0 2.391360 2.352730 0.743300 24 6 0 2.137938 3.567716 1.360905 25 6 0 2.732060 3.610818 2.794594 26 1 0 2.613346 4.590715 3.279208 27 1 0 2.247941 2.860278 3.431264 28 1 0 3.803134 3.374399 2.757383 29 6 0 2.791644 4.696436 0.524082 30 1 0 2.398608 4.675962 -0.500776 31 1 0 2.608855 5.696854 0.941954 32 1 0 3.876301 4.542469 0.467662 33 6 0 0.612374 3.846471 1.447035 34 1 0 0.179553 3.834359 0.438487 35 1 0 0.116170 3.061862 2.032282 36 1 0 0.373924 4.814852 1.910620 37 35 0 -0.576446 -2.051306 2.586720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512691 0.000000 3 C 2.526251 1.442454 0.000000 4 H 3.489825 2.138736 1.093640 0.000000 5 H 2.790896 2.136901 1.096279 1.801036 0.000000 6 H 2.191055 1.089087 2.143497 2.460416 3.073186 7 C 1.531442 2.583835 3.892559 4.718256 4.271659 8 H 2.158223 2.816707 4.132998 4.836919 4.743635 9 C 2.556351 3.936726 5.078272 6.021061 5.263035 10 H 2.774765 4.198930 5.152785 6.149513 5.337363 11 H 2.792655 4.221346 5.242224 6.224237 5.203518 12 C 3.931351 5.146815 6.415530 7.277256 6.692562 13 H 4.207801 5.259850 6.555072 7.345782 6.994075 14 C 5.117225 6.468936 7.636636 8.571409 7.795463 15 H 5.280127 6.677278 7.736229 8.709226 7.900667 16 H 5.276962 6.683876 7.784768 8.753639 7.794292 17 H 6.047733 7.322835 8.557292 9.447910 8.770930 18 H 4.223202 5.283982 6.630171 7.414323 6.895489 19 H 2.154284 2.825566 4.213894 4.904566 4.557754 20 H 1.102620 2.077681 2.656666 3.679684 2.941486 21 H 1.097688 2.144354 2.816830 3.816961 2.644689 22 H 2.788873 2.142874 1.265618 1.921435 1.861903 23 O 3.554393 3.351417 2.689809 3.274309 3.070703 24 C 4.534383 4.112778 3.516705 3.773179 4.138085 25 C 5.404337 4.589329 3.679131 3.492990 4.299131 26 H 6.325290 5.483029 4.677334 4.388113 5.362157 27 H 5.036251 3.975977 3.059772 2.629246 3.795762 28 H 5.832225 5.068382 3.932069 3.756539 4.293967 29 C 5.685317 5.519639 4.937440 5.260522 5.402112 30 H 5.516767 5.637269 5.265892 5.771303 5.689089 31 H 6.545765 6.277204 5.734027 5.919090 6.300026 32 H 6.147756 5.981258 5.188901 5.497561 5.462973 33 C 4.370884 3.955070 3.865407 4.095731 4.737450 34 H 4.140355 4.104081 4.274050 4.727894 5.067971 35 H 3.849338 3.180600 3.254846 3.381633 4.257679 36 H 5.412280 4.913324 4.808877 4.872175 5.718733 37 Br 3.079202 2.340939 3.156696 3.321431 3.403997 6 7 8 9 10 6 H 0.000000 7 C 2.737416 0.000000 8 H 2.556261 1.100431 0.000000 9 C 4.214811 1.533599 2.162284 0.000000 10 H 4.493383 2.166144 2.525861 1.100446 0.000000 11 H 4.721173 2.162296 3.069317 1.100453 1.757975 12 C 5.199811 2.564088 2.783866 1.534195 2.162563 13 H 5.099726 2.786145 2.553106 2.161318 2.518475 14 C 6.621373 3.934379 4.214169 2.561022 2.781798 15 H 6.839881 4.262219 4.441932 2.836776 2.610752 16 H 6.990476 4.254959 4.774634 2.822018 3.129442 17 H 7.372877 4.744630 4.895270 3.514628 3.794075 18 H 5.309785 2.789687 3.100031 2.161113 3.068031 19 H 2.925796 1.096940 1.759521 2.167944 3.074669 20 H 2.638054 2.166732 2.492025 2.813752 2.580930 21 H 3.060088 2.175314 3.075305 2.783873 3.071239 22 H 2.611295 4.137897 4.213528 5.147646 4.955965 23 O 3.683122 4.760443 4.716362 5.483874 5.004647 24 C 4.100316 5.538898 5.234872 6.352295 5.849905 25 C 4.530199 6.517613 6.238552 7.526284 7.159373 26 H 5.263639 7.320457 6.915518 8.339952 7.948049 27 H 3.852700 6.143490 5.887445 7.312749 7.104721 28 H 5.209711 7.092703 6.953441 8.030641 7.636407 29 C 5.547810 6.609914 6.288400 7.166350 6.467924 30 H 5.695587 6.296175 5.976043 6.641196 5.831117 31 H 6.150835 7.367110 6.917753 7.970663 7.278813 32 H 6.165847 7.226095 7.039043 7.737897 7.028167 33 C 3.569783 4.994617 4.412841 5.888226 5.458218 34 H 3.769118 4.552551 3.924714 5.224299 4.677417 35 H 2.619288 4.435447 3.841750 5.549361 5.321883 36 H 4.389702 5.922213 5.224900 6.819484 6.384071 37 Br 2.616687 3.465837 3.922105 4.779856 5.483408 11 12 13 14 15 11 H 0.000000 12 C 2.161365 0.000000 13 H 3.067379 1.099477 0.000000 14 C 2.787879 1.532267 2.162857 0.000000 15 H 3.163519 2.182718 2.522769 1.097189 0.000000 16 H 2.600749 2.182608 3.083076 1.097260 1.769887 17 H 3.789916 2.186245 2.512043 1.096345 1.771385 18 H 2.510572 1.099353 1.756607 2.163191 3.082935 19 H 2.511924 2.809783 3.127261 4.237742 4.801206 20 H 3.163987 4.231523 4.398057 5.258762 5.189934 21 H 2.569637 4.230373 4.749298 5.240446 5.454886 22 H 5.433249 6.508571 6.546809 7.631773 7.553312 23 O 5.846432 6.821369 6.779916 7.773785 7.492010 24 C 6.879648 7.539537 7.308429 8.543550 8.218424 25 C 7.994966 8.736596 8.519718 9.846990 9.611552 26 H 8.890822 9.460433 9.140153 10.579359 10.311158 27 H 7.761504 8.504645 8.311355 9.723425 9.609904 28 H 8.377912 9.338404 9.221911 10.385337 10.129860 29 C 7.697357 8.307053 8.042733 9.117532 8.619039 30 H 7.195292 7.718045 7.448705 8.395976 7.809139 31 H 8.585302 9.010693 8.636608 9.843503 9.326725 32 H 8.143613 8.976957 8.815821 9.731142 9.220759 33 C 6.618647 6.846452 6.424817 7.942402 7.661845 34 H 6.022382 6.100067 5.637811 7.089801 6.727561 35 H 6.272196 6.486622 6.087151 7.726229 7.597230 36 H 7.612452 7.655129 7.120295 8.746744 8.439018 37 Br 4.794871 5.668049 5.953666 7.037641 7.573962 16 17 18 19 20 16 H 0.000000 17 H 1.771140 0.000000 18 H 2.535420 2.500310 0.000000 19 H 4.459819 4.918132 2.586805 0.000000 20 H 5.488868 6.234767 4.764978 3.066708 0.000000 21 H 5.169161 6.223967 4.443063 2.542142 1.761174 22 H 7.862895 8.577901 6.918200 4.736527 2.391849 23 O 8.065611 8.734290 7.424132 5.573891 2.735754 24 C 8.972599 9.426453 8.158235 6.342165 3.755315 25 C 10.242009 10.724953 9.236483 7.157929 4.835840 26 H 11.049749 11.408852 9.974765 7.960085 5.747588 27 H 10.099491 10.580101 8.884195 6.642007 4.681093 28 H 10.689187 11.318235 9.847210 7.732199 5.244794 29 C 9.566659 9.996218 9.061286 7.524670 4.741671 30 H 8.864023 9.262023 8.557960 7.292680 4.482260 31 H 10.372226 10.662617 9.764048 8.261876 5.641085 32 H 10.083663 10.663034 9.727922 8.126515 5.205295 33 C 8.526082 8.709190 7.439776 5.773114 3.708653 34 H 7.722072 7.839634 6.798048 5.447686 3.365574 35 H 8.291079 8.469478 6.939031 5.065215 3.444123 36 H 9.404331 9.443853 8.244057 6.659883 4.786360 37 Br 7.086706 7.742423 5.335686 2.869085 4.080164 21 22 23 24 25 21 H 0.000000 22 H 3.241013 0.000000 23 O 4.032824 1.432523 0.000000 24 C 5.197721 2.326889 1.386308 0.000000 25 C 5.998038 2.778031 2.430364 1.552515 0.000000 26 H 6.996526 3.815745 3.389496 2.225405 1.099609 27 H 5.636534 2.491601 2.739220 2.190652 1.096827 28 H 6.254650 3.067298 2.663352 2.181835 1.097488 29 C 6.283814 3.688319 2.387728 1.549714 2.517408 30 H 6.111943 4.012599 2.635372 2.182204 3.479251 31 H 7.228395 4.530759 3.357072 2.220475 2.792669 32 H 6.588787 3.963132 2.660072 2.184017 2.755336 33 C 5.277224 2.912970 2.427200 1.553212 2.522799 34 H 5.071021 3.314202 2.679594 2.181106 3.480876 35 H 4.808311 2.612702 2.709397 2.189562 2.779451 36 H 6.349232 3.905167 3.390388 2.229189 2.791400 37 Br 3.149181 4.285223 5.621530 6.359553 6.561179 26 27 28 29 30 26 H 0.000000 27 H 1.775120 0.000000 28 H 1.779697 1.771175 0.000000 29 C 2.762913 3.481206 2.785414 0.000000 30 H 3.787039 4.333630 3.779202 1.097830 0.000000 31 H 2.585792 3.791185 3.180548 1.099483 1.779858 32 H 3.082560 3.776805 2.571491 1.096982 1.771798 33 C 2.813298 2.754055 3.481496 2.514657 2.769955 34 H 3.816427 3.766135 4.326567 2.752003 2.552393 35 H 3.182468 2.557779 3.770564 3.479175 3.772430 36 H 2.634062 3.105585 3.814630 2.789602 3.151740 37 Br 7.400726 5.728357 6.974821 7.818602 7.977450 31 32 33 34 35 31 H 0.000000 32 H 1.778757 0.000000 33 C 2.768566 3.478046 0.000000 34 H 3.102237 3.764068 1.097565 0.000000 35 H 3.787542 4.333453 1.097426 1.772273 0.000000 36 H 2.590590 3.797758 1.099787 1.779416 1.776011 37 Br 8.537293 8.233786 6.123394 6.310903 5.189567 36 37 36 H 0.000000 37 Br 6.964513 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.753218 0.151920 -0.621444 2 6 0 0.030292 -1.002828 -0.037575 3 6 0 1.197869 -1.446933 -0.758829 4 1 0 1.718470 -2.290193 -0.296297 5 1 0 1.016877 -1.640604 -1.822578 6 1 0 0.149917 -0.949308 1.043598 7 6 0 -1.869230 0.723678 0.257717 8 1 0 -1.441092 1.043725 1.219599 9 6 0 -2.596785 1.907763 -0.390769 10 1 0 -1.868610 2.692519 -0.645523 11 1 0 -3.039637 1.583166 -1.344453 12 6 0 -3.696016 2.507118 0.495921 13 1 0 -3.255943 2.824327 1.452249 14 6 0 -4.416651 3.693837 -0.152325 15 1 0 -3.718345 4.513271 -0.363795 16 1 0 -4.881899 3.402902 -1.102526 17 1 0 -5.206216 4.087927 0.498253 18 1 0 -4.427612 1.724554 0.742772 19 1 0 -2.586046 -0.074118 0.487875 20 1 0 0.008297 0.928088 -0.804281 21 1 0 -1.145676 -0.133676 -1.605990 22 1 0 1.967975 -0.442582 -0.761051 23 8 0 2.734273 0.752240 -0.954207 24 6 0 3.662556 0.923796 0.061031 25 6 0 4.562478 -0.330542 0.225588 26 1 0 5.358434 -0.192953 0.971687 27 1 0 3.960588 -1.194789 0.531912 28 1 0 5.032252 -0.576235 -0.735363 29 6 0 4.565306 2.133446 -0.290255 30 1 0 3.948596 3.031193 -0.427920 31 1 0 5.313243 2.346593 0.486933 32 1 0 5.095116 1.945991 -1.232344 33 6 0 2.963983 1.215107 1.417350 34 1 0 2.334817 2.109321 1.321533 35 1 0 2.312310 0.377145 1.695714 36 1 0 3.671529 1.380828 2.242848 37 35 0 -1.545572 -2.724948 0.138353 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4269283 0.2518266 0.1677797 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1107.5753170779 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999867 0.013530 0.002110 -0.008910 Ang= 1.87 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21370683. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 1552. Iteration 1 A*A^-1 deviation from orthogonality is 4.38D-15 for 2247 204. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 1552. Iteration 1 A^-1*A deviation from orthogonality is 6.30D-15 for 2035 436. Error on total polarization charges = 0.01068 SCF Done: E(RB3LYP) = -3080.64466509 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0068 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 0.000015126 -0.000205944 -0.000124877 2 6 -0.000414078 -0.000474821 -0.000084851 3 6 0.000492675 0.000302499 0.000050214 4 1 0.000072583 -0.000015801 -0.000090178 5 1 -0.000144355 -0.000197390 0.000022713 6 1 0.000054029 0.000060904 0.000080515 7 6 -0.000169600 -0.000006205 0.000265912 8 1 0.000078899 0.000042643 -0.000016736 9 6 -0.000043495 0.000020243 -0.000022163 10 1 -0.000082089 0.000068181 0.000018064 11 1 0.000046037 0.000045505 -0.000063823 12 6 0.000030344 -0.000000144 0.000020846 13 1 -0.000016177 -0.000009379 -0.000046251 14 6 0.000001981 -0.000042727 0.000007233 15 1 0.000050814 -0.000026973 -0.000012110 16 1 -0.000052488 -0.000025217 -0.000002067 17 1 0.000002031 0.000074822 -0.000009221 18 1 0.000073344 -0.000027195 0.000060916 19 1 0.000087196 -0.000076102 -0.000251292 20 1 0.000057219 -0.000142775 0.000224226 21 1 0.000131563 0.000097789 -0.000086701 22 1 -0.000458165 -0.001180509 -0.000510615 23 8 0.000623887 -0.000049178 0.001142963 24 6 -0.000630128 0.000755650 -0.000690443 25 6 0.000252383 0.000337202 -0.000013891 26 1 -0.000035353 -0.000020881 -0.000106615 27 1 0.000079621 0.000051141 0.000038302 28 1 -0.000028187 -0.000011257 -0.000159807 29 6 -0.000272733 0.000302515 0.000114318 30 1 0.000054001 -0.000144445 0.000291017 31 1 0.000055618 0.000163092 0.000011070 32 1 0.000286652 -0.000290114 -0.000042071 33 6 -0.000113439 0.000236032 0.000028922 34 1 -0.000230120 -0.000094775 -0.000018555 35 1 0.000038920 0.000197663 0.000080237 36 1 0.000058127 0.000074143 -0.000013364 37 35 0.000047357 0.000211809 -0.000091838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180509 RMS 0.000254562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004683133 RMS 0.000378814 Search for a saddle point. Step number 68 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 12 13 14 17 18 19 20 21 24 25 28 30 31 32 35 36 37 38 40 41 42 43 44 47 48 52 53 57 58 59 63 64 65 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03937 0.00079 0.00207 0.00235 0.00280 Eigenvalues --- 0.00357 0.00388 0.00431 0.00515 0.00604 Eigenvalues --- 0.00933 0.01224 0.01467 0.01711 0.02518 Eigenvalues --- 0.02918 0.03339 0.03455 0.03734 0.04005 Eigenvalues --- 0.04194 0.04259 0.04343 0.04366 0.04443 Eigenvalues --- 0.04523 0.04555 0.04598 0.04696 0.04716 Eigenvalues --- 0.04763 0.04819 0.04901 0.04906 0.04939 Eigenvalues --- 0.05395 0.05655 0.05817 0.06180 0.06810 Eigenvalues --- 0.06899 0.07105 0.07290 0.07746 0.08175 Eigenvalues --- 0.08695 0.09678 0.10290 0.10373 0.10970 Eigenvalues --- 0.11554 0.11608 0.11953 0.11957 0.12241 Eigenvalues --- 0.12497 0.13033 0.13170 0.13364 0.13802 Eigenvalues --- 0.14011 0.14393 0.14416 0.14831 0.15156 Eigenvalues --- 0.17044 0.17637 0.17993 0.19366 0.20109 Eigenvalues --- 0.22438 0.24212 0.24466 0.24984 0.25989 Eigenvalues --- 0.27554 0.31679 0.32649 0.32748 0.32836 Eigenvalues --- 0.33026 0.33047 0.33106 0.33237 0.33324 Eigenvalues --- 0.33417 0.33761 0.33942 0.34024 0.34041 Eigenvalues --- 0.34179 0.34224 0.34250 0.34356 0.34683 Eigenvalues --- 0.34804 0.34816 0.35193 0.35241 0.35417 Eigenvalues --- 0.35499 0.36418 0.39036 0.39540 0.40751 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71776 -0.45059 -0.39614 -0.11883 0.11681 D26 D22 D2 A43 A18 1 -0.08399 0.08205 -0.07471 -0.07263 0.07235 RFO step: Lambda0=2.456970694D-05 Lambda=-5.99146117D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16959471 RMS(Int)= 0.01317666 Iteration 2 RMS(Cart)= 0.06998973 RMS(Int)= 0.00136159 Iteration 3 RMS(Cart)= 0.00252508 RMS(Int)= 0.00007552 Iteration 4 RMS(Cart)= 0.00000250 RMS(Int)= 0.00007551 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85857 -0.00006 0.00000 -0.00084 -0.00085 2.85772 R2 2.89401 0.00006 0.00000 -0.00008 -0.00013 2.89387 R3 2.08365 -0.00018 0.00000 0.00003 0.00003 2.08368 R4 2.07433 0.00001 0.00000 0.00017 0.00017 2.07450 R5 2.72584 0.00026 0.00000 -0.00334 -0.00334 2.72251 R6 2.05808 0.00003 0.00000 -0.00030 -0.00030 2.05777 R7 4.42373 -0.00022 0.00000 0.02036 0.02041 4.44414 R8 2.06668 -0.00009 0.00000 -0.00029 -0.00029 2.06639 R9 2.07167 0.00002 0.00000 -0.00030 -0.00030 2.07137 R10 2.39167 0.00012 0.00000 0.01218 0.01218 2.40386 R11 2.07951 -0.00000 0.00000 0.00006 0.00006 2.07958 R12 2.89808 0.00002 0.00000 0.00032 0.00032 2.89840 R13 2.07292 -0.00010 0.00000 -0.00037 -0.00042 2.07249 R14 2.07954 0.00000 0.00000 -0.00006 -0.00006 2.07948 R15 2.07955 -0.00000 0.00000 0.00008 0.00008 2.07963 R16 2.89921 -0.00007 0.00000 -0.00009 -0.00009 2.89912 R17 2.07771 -0.00001 0.00000 0.00001 0.00001 2.07772 R18 2.89556 0.00001 0.00000 -0.00002 -0.00002 2.89555 R19 2.07748 0.00001 0.00000 0.00004 0.00004 2.07751 R20 2.07339 0.00001 0.00000 0.00005 0.00005 2.07343 R21 2.07352 -0.00001 0.00000 -0.00003 -0.00003 2.07349 R22 2.07179 0.00000 0.00000 0.00001 0.00001 2.07180 R23 5.42179 0.00003 0.00000 0.00856 0.00857 5.43036 R24 2.70708 0.00084 0.00000 -0.02656 -0.02656 2.68052 R25 2.61974 0.00118 0.00000 0.00214 0.00214 2.62188 R26 2.93383 -0.00011 0.00000 -0.00061 -0.00061 2.93322 R27 2.92853 -0.00012 0.00000 -0.00079 -0.00079 2.92775 R28 2.93515 0.00030 0.00000 -0.00137 -0.00137 2.93378 R29 2.07796 -0.00007 0.00000 0.00003 0.00003 2.07799 R30 2.07270 -0.00005 0.00000 0.00108 0.00108 2.07378 R31 2.07395 -0.00001 0.00000 -0.00023 -0.00023 2.07372 R32 2.07460 -0.00029 0.00000 -0.00080 -0.00080 2.07380 R33 2.07772 0.00014 0.00000 0.00013 0.00013 2.07785 R34 2.07300 0.00033 0.00000 0.00050 0.00050 2.07349 R35 2.07410 0.00011 0.00000 -0.00000 -0.00000 2.07409 R36 2.07384 -0.00012 0.00000 -0.00025 -0.00025 2.07359 R37 2.07830 0.00005 0.00000 -0.00063 -0.00063 2.07766 A1 2.02737 -0.00007 0.00000 0.00370 0.00344 2.03081 A2 1.81692 -0.00017 0.00000 -0.00776 -0.00768 1.80923 A3 1.91003 0.00009 0.00000 0.00213 0.00221 1.91224 A4 1.91312 0.00011 0.00000 0.00050 0.00064 1.91376 A5 1.92996 0.00008 0.00000 0.00152 0.00152 1.93148 A6 1.85599 -0.00007 0.00000 -0.00100 -0.00104 1.85495 A7 2.05024 -0.00023 0.00000 -0.00014 -0.00010 2.05014 A8 1.98510 0.00011 0.00000 0.00096 0.00095 1.98605 A9 1.81513 0.00002 0.00000 0.00171 0.00157 1.81669 A10 2.00712 0.00001 0.00000 0.00044 0.00042 2.00753 A11 1.93476 0.00017 0.00000 0.00136 0.00150 1.93626 A12 1.60629 0.00000 0.00000 -0.00520 -0.00524 1.60105 A13 1.99461 0.00016 0.00000 0.00313 0.00315 1.99776 A14 1.98880 -0.00025 0.00000 0.00188 0.00183 1.99063 A15 1.82253 -0.00016 0.00000 -0.01213 -0.01212 1.81040 A16 1.93131 0.00002 0.00000 0.00242 0.00241 1.93371 A17 1.89967 0.00009 0.00000 0.00283 0.00283 1.90250 A18 1.81208 0.00015 0.00000 0.00077 0.00076 1.81284 A19 1.90377 -0.00001 0.00000 -0.00025 -0.00020 1.90357 A20 1.97276 0.00006 0.00000 -0.00121 -0.00106 1.97170 A21 1.90194 0.00001 0.00000 0.00208 0.00173 1.90367 A22 1.90671 -0.00007 0.00000 -0.00060 -0.00068 1.90604 A23 1.85705 0.00003 0.00000 0.00064 0.00072 1.85777 A24 1.91798 -0.00001 0.00000 -0.00055 -0.00040 1.91758 A25 1.91195 0.00004 0.00000 -0.00031 -0.00031 1.91164 A26 1.90671 0.00005 0.00000 0.00062 0.00062 1.90733 A27 1.97921 -0.00011 0.00000 0.00008 0.00008 1.97929 A28 1.85044 -0.00001 0.00000 -0.00004 -0.00004 1.85040 A29 1.90637 -0.00000 0.00000 -0.00042 -0.00042 1.90594 A30 1.90474 0.00004 0.00000 0.00006 0.00006 1.90480 A31 1.90565 -0.00002 0.00000 -0.00003 -0.00003 1.90562 A32 1.97689 0.00007 0.00000 -0.00003 -0.00003 1.97686 A33 1.90550 -0.00005 0.00000 -0.00009 -0.00009 1.90541 A34 1.91005 -0.00003 0.00000 -0.00010 -0.00010 1.90994 A35 1.85087 0.00002 0.00000 0.00017 0.00017 1.85104 A36 1.91063 0.00001 0.00000 0.00010 0.00010 1.91073 A37 1.93975 0.00001 0.00000 -0.00005 -0.00005 1.93969 A38 1.93952 0.00002 0.00000 0.00011 0.00011 1.93963 A39 1.94556 -0.00001 0.00000 0.00007 0.00007 1.94562 A40 1.87652 -0.00001 0.00000 -0.00006 -0.00006 1.87645 A41 1.87997 -0.00001 0.00000 -0.00016 -0.00016 1.87981 A42 1.87950 0.00000 0.00000 0.00010 0.00010 1.87960 A43 1.99262 -0.00007 0.00000 -0.00893 -0.00959 1.98303 A44 1.94192 0.00468 0.00000 0.04774 0.04774 1.98966 A45 1.94527 0.00010 0.00000 -0.00807 -0.00809 1.93718 A46 1.89722 -0.00031 0.00000 -0.00310 -0.00314 1.89408 A47 1.94072 0.00039 0.00000 0.01080 0.01081 1.95153 A48 1.89337 -0.00030 0.00000 -0.00123 -0.00124 1.89213 A49 1.89619 0.00000 0.00000 0.00000 0.00002 1.89620 A50 1.88972 0.00010 0.00000 0.00159 0.00159 1.89131 A51 1.97187 -0.00012 0.00000 0.00193 0.00193 1.97380 A52 1.92637 0.00020 0.00000 -0.00204 -0.00204 1.92433 A53 1.91366 -0.00024 0.00000 -0.00144 -0.00144 1.91221 A54 1.88212 -0.00000 0.00000 0.00122 0.00122 1.88333 A55 1.88838 0.00014 0.00000 0.00013 0.00013 1.88851 A56 1.87867 0.00003 0.00000 0.00021 0.00021 1.87888 A57 1.91717 -0.00022 0.00000 -0.00117 -0.00117 1.91600 A58 1.96856 0.00027 0.00000 0.00230 0.00230 1.97086 A59 1.92051 -0.00030 0.00000 -0.00389 -0.00389 1.91662 A60 1.88836 0.00006 0.00000 0.00127 0.00127 1.88963 A61 1.87901 0.00012 0.00000 0.00006 0.00006 1.87907 A62 1.88771 0.00009 0.00000 0.00145 0.00145 1.88916 A63 1.91175 0.00029 0.00000 0.00540 0.00539 1.91714 A64 1.92342 0.00003 0.00000 0.00373 0.00372 1.92714 A65 1.97616 -0.00018 0.00000 -0.00729 -0.00729 1.96887 A66 1.87952 -0.00010 0.00000 0.00065 0.00062 1.88014 A67 1.88762 -0.00004 0.00000 -0.00092 -0.00091 1.88671 A68 1.88252 -0.00001 0.00000 -0.00139 -0.00139 1.88113 A69 1.13028 0.00001 0.00000 0.00622 0.00591 1.13618 A70 3.09217 -0.00025 0.00000 -0.02059 -0.02059 3.07158 A71 3.29937 0.00101 0.00000 0.00626 0.00627 3.30564 D1 -3.00080 0.00016 0.00000 -0.01701 -0.01710 -3.01790 D2 -0.58350 0.00002 0.00000 -0.01523 -0.01530 -0.59880 D3 1.13745 0.00006 0.00000 -0.02001 -0.02021 1.11724 D4 -0.89599 0.00014 0.00000 -0.01981 -0.01983 -0.91582 D5 1.52131 0.00000 0.00000 -0.01803 -0.01803 1.50328 D6 -3.04092 0.00004 0.00000 -0.02281 -0.02294 -3.06386 D7 1.08226 0.00002 0.00000 -0.02388 -0.02386 1.05840 D8 -2.78363 -0.00012 0.00000 -0.02209 -0.02206 -2.80569 D9 -1.06268 -0.00008 0.00000 -0.02688 -0.02697 -1.08965 D10 0.99626 -0.00009 0.00000 -0.03427 -0.03427 0.96199 D11 3.12098 -0.00015 0.00000 -0.03602 -0.03598 3.08500 D12 -1.02440 -0.00012 0.00000 -0.03605 -0.03596 -1.06036 D13 -1.05614 0.00009 0.00000 -0.02703 -0.02706 -1.08320 D14 1.06858 0.00003 0.00000 -0.02878 -0.02878 1.03980 D15 -3.07680 0.00006 0.00000 -0.02880 -0.02876 -3.10556 D16 -3.09687 0.00005 0.00000 -0.02700 -0.02708 -3.12394 D17 -0.97215 -0.00001 0.00000 -0.02875 -0.02879 -1.00094 D18 1.16566 0.00002 0.00000 -0.02878 -0.02877 1.13688 D19 -3.13116 -0.00005 0.00000 -0.00934 -0.00932 -3.14047 D20 -0.88671 -0.00010 0.00000 -0.00120 -0.00117 -0.88788 D21 1.07843 -0.00013 0.00000 -0.00654 -0.00653 1.07191 D22 0.74364 0.00005 0.00000 -0.01135 -0.01135 0.73228 D23 2.98808 -0.00001 0.00000 -0.00321 -0.00321 2.98487 D24 -1.32996 -0.00004 0.00000 -0.00856 -0.00856 -1.33853 D25 -1.04849 -0.00005 0.00000 -0.00604 -0.00606 -1.05455 D26 1.19596 -0.00011 0.00000 0.00210 0.00208 1.19804 D27 -3.12209 -0.00014 0.00000 -0.00325 -0.00328 -3.12536 D28 -0.56137 -0.00003 0.00000 0.02679 0.02681 -0.53456 D29 -2.78030 0.00013 0.00000 0.02501 0.02498 -2.75533 D30 1.44727 0.00009 0.00000 0.02654 0.02652 1.47379 D31 1.60673 0.00038 0.00000 0.00551 0.00544 1.61217 D32 -0.56861 -0.00004 0.00000 0.00850 0.00853 -0.56008 D33 -2.61810 -0.00007 0.00000 0.00044 0.00048 -2.61762 D34 -0.98461 -0.00003 0.00000 -0.01333 -0.01345 -0.99806 D35 1.03532 0.00001 0.00000 -0.01320 -0.01332 1.02201 D36 -3.11920 0.00002 0.00000 -0.01261 -0.01273 -3.13193 D37 1.13846 -0.00006 0.00000 -0.01489 -0.01490 1.12356 D38 -3.12480 -0.00002 0.00000 -0.01476 -0.01476 -3.13956 D39 -0.99614 -0.00001 0.00000 -0.01417 -0.01418 -1.01032 D40 -3.11344 -0.00007 0.00000 -0.01477 -0.01465 -3.12809 D41 -1.09351 -0.00003 0.00000 -0.01464 -0.01452 -1.10802 D42 1.03515 -0.00002 0.00000 -0.01405 -0.01393 1.02122 D43 0.34386 0.00011 0.00000 0.05207 0.05203 0.39589 D44 -1.70661 0.00011 0.00000 0.05095 0.05099 -1.65562 D45 2.51431 0.00018 0.00000 0.05158 0.05160 2.56591 D46 1.00394 0.00001 0.00000 0.00364 0.00364 1.00758 D47 3.13707 -0.00000 0.00000 0.00346 0.00346 3.14053 D48 -1.01234 0.00003 0.00000 0.00350 0.00350 -1.00885 D49 -1.13375 0.00004 0.00000 0.00429 0.00429 -1.12946 D50 0.99938 0.00002 0.00000 0.00412 0.00412 1.00350 D51 3.13315 0.00005 0.00000 0.00415 0.00415 3.13731 D52 3.13370 0.00003 0.00000 0.00454 0.00454 3.13823 D53 -1.01636 0.00002 0.00000 0.00436 0.00436 -1.01200 D54 1.11741 0.00004 0.00000 0.00440 0.00440 1.12181 D55 -1.06106 0.00004 0.00000 0.01005 0.01005 -1.05102 D56 1.02797 0.00004 0.00000 0.01000 0.01000 1.03797 D57 3.12467 0.00005 0.00000 0.01025 0.01025 3.13492 D58 1.06962 0.00003 0.00000 0.00991 0.00991 1.07953 D59 -3.12453 0.00004 0.00000 0.00986 0.00986 -3.11467 D60 -1.02783 0.00004 0.00000 0.01011 0.01011 -1.01772 D61 3.09121 0.00004 0.00000 0.01012 0.01012 3.10133 D62 -1.10295 0.00005 0.00000 0.01007 0.01007 -1.09287 D63 0.99376 0.00006 0.00000 0.01032 0.01032 1.00407 D64 0.14882 -0.00007 0.00000 -0.05301 -0.05275 0.09608 D65 0.94114 0.00062 0.00000 0.26393 0.26391 1.20504 D66 3.02707 0.00011 0.00000 0.25549 0.25550 -3.00062 D67 -1.17746 0.00027 0.00000 0.26201 0.26202 -0.91544 D68 3.06417 -0.00040 0.00000 0.02205 0.02205 3.08622 D69 -1.11024 -0.00034 0.00000 0.02347 0.02348 -1.08676 D70 0.95642 -0.00033 0.00000 0.02161 0.02162 0.97804 D71 0.97596 0.00012 0.00000 0.03157 0.03156 1.00752 D72 3.08474 0.00018 0.00000 0.03299 0.03299 3.11772 D73 -1.13179 0.00019 0.00000 0.03113 0.03112 -1.10066 D74 -1.07472 0.00016 0.00000 0.03035 0.03035 -1.04437 D75 1.03406 0.00022 0.00000 0.03177 0.03177 1.06583 D76 3.10072 0.00023 0.00000 0.02991 0.02991 3.13063 D77 1.00762 0.00014 0.00000 0.02354 0.02354 1.03116 D78 3.11561 0.00024 0.00000 0.02589 0.02589 3.14150 D79 -1.05805 0.00032 0.00000 0.02654 0.02653 -1.03152 D80 3.12565 -0.00011 0.00000 0.01117 0.01117 3.13682 D81 -1.04954 -0.00001 0.00000 0.01351 0.01351 -1.03603 D82 1.05998 0.00007 0.00000 0.01416 0.01416 1.07414 D83 -1.10273 -0.00021 0.00000 0.01137 0.01138 -1.09135 D84 1.00526 -0.00011 0.00000 0.01372 0.01372 1.01899 D85 3.11478 -0.00004 0.00000 0.01437 0.01437 3.12916 D86 -1.00931 0.00022 0.00000 0.02061 0.02060 -0.98871 D87 1.05545 0.00030 0.00000 0.02694 0.02694 1.08239 D88 -3.11762 0.00018 0.00000 0.02283 0.02283 -3.09479 D89 3.12684 -0.00016 0.00000 0.02369 0.02368 -3.13267 D90 -1.09159 -0.00009 0.00000 0.03001 0.03001 -1.06157 D91 1.01853 -0.00020 0.00000 0.02590 0.02590 1.04443 D92 1.07384 0.00014 0.00000 0.02426 0.02426 1.09810 D93 3.13859 0.00021 0.00000 0.03059 0.03060 -3.11399 D94 -1.03447 0.00010 0.00000 0.02648 0.02649 -1.00798 Item Value Threshold Converged? Maximum Force 0.004683 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.976307 0.001800 NO RMS Displacement 0.233497 0.001200 NO Predicted change in Energy=-3.630197D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051893 -0.306732 0.206514 2 6 0 0.168398 -0.102689 1.700389 3 6 0 1.484868 0.125953 2.239102 4 1 0 1.512461 0.265968 3.323238 5 1 0 2.231339 -0.611797 1.922899 6 1 0 -0.616530 0.524213 2.120680 7 6 0 -1.368580 -0.379789 -0.360949 8 1 0 -1.921525 0.523909 -0.063284 9 6 0 -1.396790 -0.508180 -1.889075 10 1 0 -0.857325 0.338642 -2.339385 11 1 0 -0.845886 -1.412747 -2.187990 12 6 0 -2.815632 -0.568637 -2.469454 13 1 0 -3.367868 0.333170 -2.168383 14 6 0 -2.840103 -0.695389 -3.996264 15 1 0 -2.345903 0.160778 -4.472312 16 1 0 -2.318972 -1.602833 -4.326275 17 1 0 -3.866495 -0.742858 -4.378693 18 1 0 -3.352662 -1.417441 -2.022518 19 1 0 -1.893077 -1.228639 0.094178 20 1 0 0.576014 0.565952 -0.217185 21 1 0 0.633570 -1.189106 -0.090436 22 1 0 1.860182 1.201419 1.672830 23 8 0 2.344070 2.256454 0.857472 24 6 0 2.127127 3.521610 1.384064 25 6 0 3.005219 3.758441 2.641910 26 1 0 2.901633 4.772019 3.055557 27 1 0 2.739667 3.043290 3.430785 28 1 0 4.060804 3.597752 2.388675 29 6 0 2.512321 4.573067 0.313370 30 1 0 1.906896 4.422671 -0.589481 31 1 0 2.367342 5.607356 0.657235 32 1 0 3.565686 4.449028 0.032333 33 6 0 0.639007 3.738636 1.769578 34 1 0 -0.001342 3.566874 0.894881 35 1 0 0.337818 3.027324 2.548922 36 1 0 0.439529 4.752517 2.145140 37 35 0 -0.790550 -2.043276 2.619749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512240 0.000000 3 C 2.524291 1.440688 0.000000 4 H 3.489300 2.139171 1.093489 0.000000 5 H 2.790883 2.136453 1.096119 1.802278 0.000000 6 H 2.191185 1.088927 2.142081 2.458748 3.072457 7 C 1.531371 2.586156 3.893354 4.721296 4.269568 8 H 2.158040 2.805521 4.130722 4.829837 4.741417 9 C 2.555534 3.936812 5.074241 6.019240 5.263573 10 H 2.779350 4.191260 5.147198 6.138931 5.348855 11 H 2.786203 4.226644 5.234421 6.225233 5.197139 12 C 3.930916 5.148702 6.414613 7.279027 6.690781 13 H 4.212407 5.259519 6.558804 7.347110 6.998762 14 C 5.116447 6.469484 7.632808 8.569955 7.795063 15 H 5.278201 6.670335 7.727813 8.698772 7.902325 16 H 5.277031 6.690151 7.782164 8.757132 7.793566 17 H 6.047156 7.324303 8.554947 9.448314 8.769881 18 H 4.218205 5.290224 6.629115 7.421617 6.884508 19 H 2.155329 2.845586 4.224468 4.925279 4.553628 20 H 1.102634 2.071310 2.655741 3.674442 2.950789 21 H 1.097776 2.145634 2.807283 3.813511 2.634326 22 H 2.773898 2.136256 1.272066 1.928685 1.867630 23 O 3.499677 3.318073 2.680702 3.276219 3.061814 24 C 4.511034 4.131855 3.560067 3.838934 4.169683 25 C 5.583808 4.882861 3.958369 3.858743 4.496091 26 H 6.483192 5.750637 4.925419 4.722917 5.542353 27 H 5.370540 4.416207 3.391974 3.038276 3.986449 28 H 6.006512 5.414594 4.325645 4.297469 4.613479 29 C 5.466037 5.411145 4.953880 5.348843 5.436207 30 H 5.142169 5.361414 5.161470 5.722161 5.635883 31 H 6.367173 6.207103 5.772940 6.030656 6.348091 32 H 5.915601 5.919638 5.280967 5.704716 5.564771 33 C 4.376400 3.870663 3.739975 3.903358 4.635223 34 H 3.934655 3.760764 3.981921 4.368581 4.847987 35 H 4.084674 3.247413 3.135230 3.099103 4.149762 36 H 5.431808 4.883067 4.744119 4.761115 5.660021 37 Br 3.090145 2.351740 3.166697 3.336370 3.415633 6 7 8 9 10 6 H 0.000000 7 C 2.746139 0.000000 8 H 2.544152 1.100465 0.000000 9 C 4.213404 1.533769 2.161959 0.000000 10 H 4.470414 2.166042 2.519422 1.100413 0.000000 11 H 4.729594 2.162936 3.069530 1.100494 1.757957 12 C 5.205737 2.564257 2.789756 1.534147 2.162184 13 H 5.099256 2.787881 2.561197 2.161257 2.516367 14 C 6.621835 3.934526 4.218863 2.560946 2.783141 15 H 6.825713 4.260361 4.444265 2.832214 2.607082 16 H 6.998990 4.257099 4.780595 2.826417 3.139024 17 H 7.376285 4.744856 4.900037 3.514643 3.792562 18 H 5.331278 2.788210 3.107345 2.161018 3.067725 19 H 2.967958 1.096715 1.759838 2.167638 3.074310 20 H 2.624789 2.167151 2.502630 2.800166 2.570966 21 H 3.063862 2.176414 3.076308 2.796627 3.100735 22 H 2.606392 4.130543 4.215972 5.120328 4.922103 23 O 3.655339 4.713607 4.695189 5.401920 4.913941 24 C 4.129727 5.521409 5.241432 6.274602 5.736054 25 C 4.883541 6.728463 6.484834 7.623093 7.171301 26 H 5.594222 7.513212 7.143980 8.414649 7.930321 27 H 4.396156 6.555335 6.346851 7.617357 7.317673 28 H 5.603206 7.270452 7.158831 8.058731 7.560710 29 C 5.426720 6.328261 6.016356 6.778715 6.026772 30 H 5.376860 5.817611 5.489448 6.075901 5.232817 31 H 6.073179 7.130197 6.689915 7.619196 6.865679 32 H 6.103794 6.915138 6.747236 7.272681 6.487168 33 C 3.468740 5.052819 4.500020 5.963694 5.539183 34 H 3.337488 4.361491 3.723549 5.128718 4.649158 35 H 2.712883 4.794535 4.265599 5.933335 5.705517 36 H 4.358258 5.990852 5.322860 6.879091 6.424570 37 Br 2.621326 3.462061 3.881779 4.801410 5.501909 11 12 13 14 15 11 H 0.000000 12 C 2.161398 0.000000 13 H 3.067410 1.099484 0.000000 14 C 2.785921 1.532257 2.162780 0.000000 15 H 3.153435 2.182689 2.526306 1.097213 0.000000 16 H 2.603532 2.182663 3.082984 1.097242 1.769852 17 H 3.791042 2.186289 2.508373 1.096351 1.771305 18 H 2.512235 1.099373 1.756743 2.163272 3.083152 19 H 2.517696 2.803376 3.119846 4.232366 4.794618 20 H 3.133867 4.226496 4.406310 5.248073 5.177632 21 H 2.576537 4.235765 4.758855 5.250300 5.468115 22 H 5.390974 6.492677 6.545325 7.604550 7.519100 23 O 5.737045 6.758113 6.743964 7.690758 7.402317 24 C 6.778367 7.484022 7.278805 8.450111 8.099403 25 C 8.056061 8.873102 8.688362 9.903016 9.601554 26 H 8.932526 9.577864 9.289756 10.610761 10.269810 27 H 8.017674 8.872440 8.717650 10.013621 9.830099 28 H 8.374161 9.393912 9.306419 10.335425 9.996591 29 C 7.305089 7.910014 7.662405 8.658985 8.122401 30 H 6.647191 7.123884 6.858578 7.767542 7.164246 31 H 8.228121 8.647675 8.288172 9.407291 8.842633 32 H 7.664999 8.494535 8.358087 9.150342 8.580665 33 C 6.663633 6.961072 6.569611 8.062860 7.789220 34 H 5.917261 6.028386 5.583362 7.081578 6.775339 35 H 6.599525 6.932480 6.575982 8.172957 8.044699 36 H 7.644527 7.759203 7.254887 8.840391 8.522522 37 Br 4.849225 5.672345 5.934330 7.056138 7.587773 16 17 18 19 20 16 H 0.000000 17 H 1.771195 0.000000 18 H 2.531833 2.504125 0.000000 19 H 4.456659 4.912935 2.578068 0.000000 20 H 5.474413 6.226317 4.756845 3.068211 0.000000 21 H 5.179866 6.232084 4.435665 2.533691 1.760570 22 H 7.830608 8.555465 6.905633 4.741759 2.371722 23 O 7.969271 8.659353 7.365093 5.539125 2.671835 24 C 8.867677 9.344440 8.125707 6.355369 3.702144 25 C 10.278417 10.806063 9.432353 7.440108 4.926200 26 H 11.062771 11.466887 10.159354 8.232066 5.814666 27 H 10.360901 10.907073 9.314135 7.130543 4.911852 28 H 10.622532 11.290714 9.978490 8.000467 5.303402 29 C 9.110952 9.537495 8.702907 7.288030 4.481936 30 H 8.253987 8.623970 7.988958 6.844304 4.096844 31 H 9.939001 10.224799 9.447078 8.074592 5.421183 32 H 9.500090 10.082170 9.300614 7.876410 4.907003 33 C 8.627883 8.842204 7.543112 5.821704 3.743945 34 H 7.704399 7.830950 6.677272 5.216966 3.252010 35 H 8.704322 8.937694 7.367065 5.395914 3.710316 36 H 9.480455 9.555176 8.355745 6.739565 4.809006 37 Br 7.125821 7.754399 5.339170 2.873623 4.089470 21 22 23 24 25 21 H 0.000000 22 H 3.213767 0.000000 23 O 3.961846 1.418469 0.000000 24 C 5.157103 2.353281 1.387438 0.000000 25 C 6.129327 2.964555 2.424315 1.552195 0.000000 26 H 7.111708 3.968090 3.386816 2.226493 1.099625 27 H 5.894728 2.693769 2.719844 2.189306 1.097398 28 H 6.387952 3.331303 2.662863 2.180400 1.097364 29 C 6.074159 3.693430 2.385593 1.549297 2.515682 30 H 5.776024 3.936585 2.641456 2.180663 3.476981 31 H 7.053855 4.549827 3.356960 2.221782 2.786450 32 H 6.356173 4.018326 2.642080 2.180994 2.756978 33 C 5.267098 2.817463 2.436399 1.552489 2.521966 34 H 4.898297 3.108996 2.686923 2.184429 3.482558 35 H 4.983168 2.533586 2.735012 2.191538 2.767346 36 H 6.351248 3.853782 3.393479 2.223141 2.796021 37 Br 3.178495 4.295472 5.605277 6.403726 6.933128 26 27 28 29 30 26 H 0.000000 27 H 1.776381 0.000000 28 H 1.779694 1.771672 0.000000 29 C 2.776821 3.479968 2.766934 0.000000 30 H 3.794450 4.331136 3.766858 1.097406 0.000000 31 H 2.595227 3.795475 3.147094 1.099552 1.780390 32 H 3.112101 3.769334 2.553852 1.097245 1.771703 33 C 2.800196 2.766927 3.480204 2.515178 2.764165 34 H 3.814205 3.770687 4.328210 2.769310 2.564584 35 H 3.142258 2.558675 3.769839 3.480729 3.776052 36 H 2.625109 3.140856 3.808730 2.772012 3.120917 37 Br 7.763400 6.244467 7.443804 7.746246 7.706091 31 32 33 34 35 31 H 0.000000 32 H 1.779959 0.000000 33 C 2.777870 3.476799 0.000000 34 H 3.135395 3.774371 1.097563 0.000000 35 H 3.788668 4.332851 1.097295 1.772568 0.000000 36 H 2.580906 3.785356 1.099452 1.778557 1.774733 37 Br 8.506227 8.235383 6.016388 5.922145 5.195114 36 37 36 H 0.000000 37 Br 6.922510 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.732944 0.143341 -0.613987 2 6 0 0.004527 -1.041328 -0.031264 3 6 0 1.158260 -1.523309 -0.746929 4 1 0 1.652975 -2.381177 -0.283209 5 1 0 0.978475 -1.706972 -1.812492 6 1 0 0.118312 -0.998979 1.050874 7 6 0 -1.849471 0.739986 0.247685 8 1 0 -1.440037 1.003651 1.234532 9 6 0 -2.491208 1.983161 -0.380914 10 1 0 -1.716796 2.742318 -0.567669 11 1 0 -2.902942 1.720337 -1.367061 12 6 0 -3.602284 2.597083 0.480607 13 1 0 -3.192575 2.856801 1.467294 14 6 0 -4.240116 3.839576 -0.149627 15 1 0 -3.495650 4.630226 -0.306214 16 1 0 -4.682909 3.604977 -1.125760 17 1 0 -5.033470 4.249818 0.486200 18 1 0 -4.377798 1.839546 0.663189 19 1 0 -2.614515 -0.025888 0.423555 20 1 0 0.059791 0.894535 -0.765909 21 1 0 -1.109430 -0.113095 -1.612791 22 1 0 1.954730 -0.531483 -0.738623 23 8 0 2.715989 0.651363 -0.921421 24 6 0 3.667421 0.868172 0.064863 25 6 0 4.810466 -0.178049 -0.025572 26 1 0 5.612668 -0.004687 0.706270 27 1 0 4.414957 -1.188176 0.140255 28 1 0 5.251750 -0.154219 -1.030016 29 6 0 4.276836 2.277697 -0.140496 30 1 0 3.485485 3.036017 -0.085603 31 1 0 5.044171 2.525563 0.607017 32 1 0 4.733139 2.344167 -1.136144 33 6 0 3.048503 0.805379 1.487262 34 1 0 2.230470 1.532433 1.570073 35 1 0 2.630658 -0.190913 1.679268 36 1 0 3.779132 1.021494 2.279896 37 35 0 -1.640241 -2.713928 0.135562 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4205092 0.2538426 0.1676067 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1106.4734491131 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999928 -0.009121 -0.001533 0.007606 Ang= -1.37 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21837612. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1000. Iteration 1 A*A^-1 deviation from orthogonality is 4.77D-15 for 1871 1000. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 664. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2093 434. Error on total polarization charges = 0.01074 SCF Done: E(RB3LYP) = -3080.64492747 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0068 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 -0.000017700 -0.000025448 -0.000040097 2 6 -0.000032490 -0.000005623 -0.000051939 3 6 0.000009380 -0.000027913 0.000022730 4 1 0.000049007 0.000023159 0.000021702 5 1 -0.000003628 0.000015646 -0.000036105 6 1 0.000013126 -0.000009006 0.000005446 7 6 0.000015224 -0.000052488 0.000033600 8 1 -0.000008529 0.000001171 0.000003300 9 6 0.000005536 0.000043177 -0.000004333 10 1 -0.000013422 0.000024085 0.000020532 11 1 0.000016319 0.000014761 -0.000031850 12 6 0.000010417 -0.000005820 -0.000001836 13 1 -0.000011163 -0.000006516 -0.000018544 14 6 0.000001081 -0.000023945 -0.000002735 15 1 0.000026284 -0.000012279 0.000002334 16 1 -0.000022300 -0.000012736 -0.000004315 17 1 0.000001318 0.000028477 -0.000002521 18 1 0.000026451 -0.000006742 0.000022921 19 1 0.000071607 -0.000004203 -0.000019994 20 1 -0.000006756 -0.000058686 0.000030517 21 1 0.000004702 -0.000016800 -0.000000644 22 1 -0.000038652 0.000065120 0.000102817 23 8 0.000128019 0.000076564 -0.000243415 24 6 -0.000220370 -0.000026282 0.000061911 25 6 0.000014613 -0.000106170 -0.000052499 26 1 -0.000002411 0.000009853 0.000032893 27 1 -0.000111678 -0.000066299 -0.000029665 28 1 0.000052376 -0.000004121 0.000157341 29 6 -0.000105180 -0.000065836 0.000003299 30 1 -0.000046989 0.000117194 -0.000001406 31 1 0.000004878 -0.000025838 0.000029143 32 1 0.000081703 0.000015239 -0.000071447 33 6 0.000076632 0.000055318 0.000212103 34 1 0.000098417 -0.000010084 -0.000121342 35 1 -0.000028016 0.000121508 -0.000057222 36 1 -0.000016041 -0.000017387 0.000023917 37 35 -0.000021765 -0.000021050 0.000005402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243415 RMS 0.000059482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000957768 RMS 0.000117946 Search for a saddle point. Step number 69 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 25 27 29 30 31 32 34 35 36 37 38 40 41 42 43 44 46 47 48 50 51 52 53 56 57 58 59 61 62 63 65 66 67 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03936 0.00061 0.00149 0.00211 0.00286 Eigenvalues --- 0.00319 0.00326 0.00407 0.00556 0.00590 Eigenvalues --- 0.00860 0.01190 0.01488 0.01709 0.02553 Eigenvalues --- 0.02931 0.03380 0.03490 0.03734 0.04010 Eigenvalues --- 0.04193 0.04258 0.04342 0.04365 0.04444 Eigenvalues --- 0.04522 0.04549 0.04594 0.04702 0.04717 Eigenvalues --- 0.04749 0.04819 0.04902 0.04906 0.04939 Eigenvalues --- 0.05413 0.05693 0.05895 0.06242 0.06810 Eigenvalues --- 0.06947 0.07105 0.07296 0.07847 0.08201 Eigenvalues --- 0.08712 0.09640 0.10350 0.10379 0.10987 Eigenvalues --- 0.11522 0.11667 0.11955 0.11962 0.12206 Eigenvalues --- 0.12472 0.13066 0.13193 0.13427 0.13802 Eigenvalues --- 0.14021 0.14385 0.14462 0.14844 0.15157 Eigenvalues --- 0.17044 0.17625 0.17989 0.19335 0.20191 Eigenvalues --- 0.22438 0.24213 0.24463 0.24984 0.25986 Eigenvalues --- 0.27530 0.31667 0.32621 0.32748 0.32837 Eigenvalues --- 0.33027 0.33049 0.33106 0.33233 0.33325 Eigenvalues --- 0.33420 0.33760 0.33952 0.34022 0.34041 Eigenvalues --- 0.34180 0.34225 0.34250 0.34356 0.34683 Eigenvalues --- 0.34804 0.34816 0.35192 0.35241 0.35418 Eigenvalues --- 0.35499 0.36416 0.39040 0.39537 0.40741 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71810 0.45116 0.39659 0.11736 -0.11679 D22 D26 D2 A18 A43 1 -0.08398 0.08195 0.07266 -0.07185 0.07042 RFO step: Lambda0=1.291039605D-07 Lambda=-1.43033560D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09832605 RMS(Int)= 0.00279183 Iteration 2 RMS(Cart)= 0.00585945 RMS(Int)= 0.00000740 Iteration 3 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000452 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85772 0.00001 0.00000 0.00001 0.00001 2.85773 R2 2.89387 -0.00004 0.00000 0.00013 0.00013 2.89400 R3 2.08368 -0.00006 0.00000 -0.00005 -0.00005 2.08363 R4 2.07450 0.00001 0.00000 -0.00005 -0.00005 2.07444 R5 2.72251 0.00002 0.00000 0.00029 0.00029 2.72280 R6 2.05777 -0.00001 0.00000 0.00016 0.00016 2.05793 R7 4.44414 0.00004 0.00000 -0.00307 -0.00307 4.44107 R8 2.06639 0.00003 0.00000 0.00001 0.00001 2.06640 R9 2.07137 -0.00001 0.00000 0.00007 0.00007 2.07144 R10 2.40386 0.00012 0.00000 -0.00123 -0.00123 2.40263 R11 2.07958 0.00001 0.00000 0.00000 0.00000 2.07958 R12 2.89840 -0.00003 0.00000 -0.00001 -0.00001 2.89840 R13 2.07249 -0.00005 0.00000 0.00002 0.00002 2.07251 R14 2.07948 -0.00000 0.00000 -0.00007 -0.00007 2.07941 R15 2.07963 0.00000 0.00000 0.00005 0.00005 2.07969 R16 2.89912 -0.00001 0.00000 0.00008 0.00008 2.89919 R17 2.07772 -0.00000 0.00000 -0.00003 -0.00003 2.07770 R18 2.89555 -0.00001 0.00000 -0.00001 -0.00001 2.89554 R19 2.07751 0.00001 0.00000 0.00003 0.00003 2.07754 R20 2.07343 -0.00001 0.00000 0.00006 0.00006 2.07349 R21 2.07349 -0.00000 0.00000 -0.00006 -0.00006 2.07343 R22 2.07180 0.00000 0.00000 0.00000 0.00000 2.07181 R23 5.43036 -0.00005 0.00000 0.01117 0.01117 5.44153 R24 2.68052 0.00014 0.00000 0.00437 0.00437 2.68489 R25 2.62188 0.00004 0.00000 -0.00028 -0.00028 2.62160 R26 2.93322 0.00003 0.00000 -0.00010 -0.00010 2.93313 R27 2.92775 0.00006 0.00000 -0.00002 -0.00002 2.92772 R28 2.93378 -0.00012 0.00000 0.00002 0.00002 2.93380 R29 2.07799 0.00002 0.00000 -0.00012 -0.00012 2.07787 R30 2.07378 0.00004 0.00000 -0.00028 -0.00028 2.07350 R31 2.07372 0.00002 0.00000 0.00013 0.00013 2.07385 R32 2.07380 0.00001 0.00000 0.00003 0.00003 2.07382 R33 2.07785 -0.00002 0.00000 -0.00001 -0.00001 2.07785 R34 2.07349 0.00010 0.00000 0.00021 0.00021 2.07370 R35 2.07409 0.00004 0.00000 -0.00001 -0.00001 2.07408 R36 2.07359 -0.00012 0.00000 0.00014 0.00014 2.07373 R37 2.07766 -0.00001 0.00000 0.00027 0.00027 2.07793 A1 2.03081 -0.00001 0.00000 -0.00004 -0.00006 2.03075 A2 1.80923 -0.00000 0.00000 0.00105 0.00104 1.81028 A3 1.91224 0.00000 0.00000 -0.00059 -0.00058 1.91166 A4 1.91376 0.00004 0.00000 -0.00006 -0.00005 1.91371 A5 1.93148 -0.00002 0.00000 0.00005 0.00005 1.93153 A6 1.85495 -0.00000 0.00000 -0.00038 -0.00039 1.85457 A7 2.05014 0.00006 0.00000 -0.00056 -0.00057 2.04958 A8 1.98605 0.00001 0.00000 -0.00030 -0.00030 1.98575 A9 1.81669 -0.00000 0.00000 -0.00008 -0.00008 1.81662 A10 2.00753 -0.00001 0.00000 0.00008 0.00008 2.00762 A11 1.93626 -0.00010 0.00000 0.00038 0.00038 1.93664 A12 1.60105 0.00002 0.00000 0.00090 0.00089 1.60194 A13 1.99776 -0.00007 0.00000 0.00044 0.00044 1.99820 A14 1.99063 -0.00019 0.00000 -0.00082 -0.00081 1.98982 A15 1.81040 0.00059 0.00000 0.00299 0.00299 1.81339 A16 1.93371 0.00011 0.00000 -0.00021 -0.00022 1.93349 A17 1.90250 -0.00029 0.00000 -0.00111 -0.00112 1.90138 A18 1.81284 -0.00013 0.00000 -0.00130 -0.00130 1.81154 A19 1.90357 -0.00000 0.00000 0.00005 0.00005 1.90362 A20 1.97170 0.00007 0.00000 0.00032 0.00034 1.97204 A21 1.90367 -0.00001 0.00000 0.00055 0.00054 1.90420 A22 1.90604 -0.00002 0.00000 0.00023 0.00023 1.90627 A23 1.85777 0.00001 0.00000 -0.00079 -0.00078 1.85699 A24 1.91758 -0.00005 0.00000 -0.00043 -0.00044 1.91715 A25 1.91164 0.00004 0.00000 -0.00006 -0.00006 1.91158 A26 1.90733 0.00003 0.00000 0.00029 0.00029 1.90762 A27 1.97929 -0.00010 0.00000 -0.00037 -0.00037 1.97892 A28 1.85040 -0.00001 0.00000 -0.00009 -0.00009 1.85031 A29 1.90594 0.00004 0.00000 -0.00009 -0.00009 1.90585 A30 1.90480 0.00002 0.00000 0.00034 0.00034 1.90513 A31 1.90562 -0.00002 0.00000 -0.00006 -0.00006 1.90556 A32 1.97686 0.00005 0.00000 0.00020 0.00020 1.97706 A33 1.90541 -0.00002 0.00000 -0.00002 -0.00002 1.90539 A34 1.90994 -0.00000 0.00000 0.00003 0.00003 1.90998 A35 1.85104 0.00001 0.00000 -0.00012 -0.00012 1.85092 A36 1.91073 -0.00001 0.00000 -0.00005 -0.00005 1.91067 A37 1.93969 -0.00000 0.00000 0.00000 0.00000 1.93970 A38 1.93963 0.00000 0.00000 0.00005 0.00005 1.93968 A39 1.94562 -0.00001 0.00000 -0.00004 -0.00004 1.94558 A40 1.87645 0.00000 0.00000 0.00001 0.00001 1.87646 A41 1.87981 0.00001 0.00000 -0.00016 -0.00016 1.87965 A42 1.87960 0.00000 0.00000 0.00013 0.00013 1.87973 A43 1.98303 0.00004 0.00000 -0.00590 -0.00591 1.97712 A44 1.98966 -0.00042 0.00000 -0.00637 -0.00637 1.98329 A45 1.93718 -0.00021 0.00000 0.00284 0.00284 1.94002 A46 1.89408 0.00002 0.00000 0.00011 0.00011 1.89419 A47 1.95153 0.00021 0.00000 -0.00354 -0.00354 1.94798 A48 1.89213 0.00023 0.00000 0.00019 0.00019 1.89232 A49 1.89620 -0.00007 0.00000 0.00034 0.00034 1.89655 A50 1.89131 -0.00019 0.00000 0.00010 0.00010 1.89141 A51 1.97380 0.00002 0.00000 -0.00107 -0.00107 1.97273 A52 1.92433 -0.00023 0.00000 0.00029 0.00029 1.92462 A53 1.91221 0.00026 0.00000 0.00095 0.00095 1.91317 A54 1.88333 0.00006 0.00000 -0.00041 -0.00041 1.88293 A55 1.88851 -0.00009 0.00000 0.00008 0.00008 1.88859 A56 1.87888 -0.00002 0.00000 0.00019 0.00019 1.87907 A57 1.91600 0.00010 0.00000 0.00064 0.00064 1.91664 A58 1.97086 -0.00008 0.00000 -0.00028 -0.00028 1.97058 A59 1.91662 0.00008 0.00000 0.00020 0.00020 1.91682 A60 1.88963 -0.00005 0.00000 -0.00051 -0.00051 1.88912 A61 1.87907 -0.00004 0.00000 -0.00022 -0.00022 1.87885 A62 1.88916 -0.00001 0.00000 0.00015 0.00015 1.88931 A63 1.91714 -0.00025 0.00000 -0.00260 -0.00261 1.91454 A64 1.92714 0.00014 0.00000 -0.00135 -0.00135 1.92579 A65 1.96887 0.00003 0.00000 0.00285 0.00285 1.97173 A66 1.88014 0.00006 0.00000 -0.00017 -0.00018 1.87997 A67 1.88671 0.00008 0.00000 0.00081 0.00081 1.88753 A68 1.88113 -0.00007 0.00000 0.00044 0.00044 1.88157 A69 1.13618 -0.00002 0.00000 0.00075 0.00074 1.13693 A70 3.07158 0.00096 0.00000 0.01052 0.01052 3.08210 A71 3.30564 0.00006 0.00000 0.00606 0.00607 3.31171 D1 -3.01790 -0.00009 0.00000 0.00247 0.00247 -3.01544 D2 -0.59880 -0.00002 0.00000 0.00151 0.00151 -0.59729 D3 1.11724 0.00000 0.00000 0.00241 0.00239 1.11963 D4 -0.91582 -0.00005 0.00000 0.00313 0.00312 -0.91269 D5 1.50328 0.00002 0.00000 0.00217 0.00217 1.50545 D6 -3.06386 0.00004 0.00000 0.00306 0.00305 -3.06081 D7 1.05840 -0.00006 0.00000 0.00295 0.00295 1.06135 D8 -2.80569 0.00002 0.00000 0.00200 0.00200 -2.80369 D9 -1.08965 0.00003 0.00000 0.00289 0.00288 -1.08677 D10 0.96199 0.00001 0.00000 -0.01075 -0.01076 0.95123 D11 3.08500 0.00003 0.00000 -0.01020 -0.01021 3.07478 D12 -1.06036 -0.00000 0.00000 -0.01014 -0.01015 -1.07052 D13 -1.08320 -0.00001 0.00000 -0.01204 -0.01204 -1.09524 D14 1.03980 0.00001 0.00000 -0.01149 -0.01149 1.02831 D15 -3.10556 -0.00002 0.00000 -0.01143 -0.01143 -3.11699 D16 -3.12394 -0.00002 0.00000 -0.01156 -0.01157 -3.13551 D17 -1.00094 0.00001 0.00000 -0.01102 -0.01102 -1.01196 D18 1.13688 -0.00003 0.00000 -0.01096 -0.01096 1.12592 D19 -3.14047 0.00012 0.00000 0.00436 0.00436 -3.13611 D20 -0.88788 0.00002 0.00000 0.00370 0.00369 -0.88419 D21 1.07191 0.00012 0.00000 0.00354 0.00353 1.07544 D22 0.73228 0.00003 0.00000 0.00549 0.00549 0.73777 D23 2.98487 -0.00006 0.00000 0.00482 0.00482 2.98970 D24 -1.33853 0.00004 0.00000 0.00467 0.00466 -1.33386 D25 -1.05455 0.00007 0.00000 0.00415 0.00415 -1.05040 D26 1.19804 -0.00002 0.00000 0.00348 0.00348 1.20152 D27 -3.12536 0.00008 0.00000 0.00332 0.00333 -3.12203 D28 -0.53456 -0.00000 0.00000 0.00203 0.00204 -0.53252 D29 -2.75533 -0.00001 0.00000 0.00255 0.00255 -2.75277 D30 1.47379 0.00001 0.00000 0.00197 0.00197 1.47576 D31 1.61217 0.00013 0.00000 0.00545 0.00545 1.61763 D32 -0.56008 -0.00012 0.00000 0.00065 0.00066 -0.55942 D33 -2.61762 0.00019 0.00000 0.00560 0.00558 -2.61204 D34 -0.99806 -0.00003 0.00000 0.00386 0.00386 -0.99420 D35 1.02201 -0.00001 0.00000 0.00388 0.00388 1.02589 D36 -3.13193 -0.00004 0.00000 0.00427 0.00427 -3.12766 D37 1.12356 0.00000 0.00000 0.00431 0.00431 1.12786 D38 -3.13956 0.00002 0.00000 0.00433 0.00433 -3.13524 D39 -1.01032 -0.00001 0.00000 0.00472 0.00472 -1.00560 D40 -3.12809 -0.00002 0.00000 0.00325 0.00325 -3.12484 D41 -1.10802 -0.00000 0.00000 0.00327 0.00327 -1.10475 D42 1.02122 -0.00003 0.00000 0.00366 0.00366 1.02488 D43 0.39589 0.00001 0.00000 0.00896 0.00894 0.40484 D44 -1.65562 0.00001 0.00000 0.00905 0.00904 -1.64658 D45 2.56591 0.00005 0.00000 0.00945 0.00944 2.57534 D46 1.00758 0.00002 0.00000 0.01936 0.01936 1.02693 D47 3.14053 0.00004 0.00000 0.01950 0.01950 -3.12316 D48 -1.00885 0.00004 0.00000 0.01955 0.01955 -0.98929 D49 -1.12946 0.00002 0.00000 0.01975 0.01975 -1.10971 D50 1.00350 0.00003 0.00000 0.01989 0.01989 1.02338 D51 3.13731 0.00003 0.00000 0.01994 0.01994 -3.12594 D52 3.13823 0.00000 0.00000 0.01972 0.01972 -3.12523 D53 -1.01200 0.00002 0.00000 0.01986 0.01986 -0.99214 D54 1.12181 0.00001 0.00000 0.01991 0.01991 1.14173 D55 -1.05102 0.00001 0.00000 0.01594 0.01594 -1.03508 D56 1.03797 0.00002 0.00000 0.01599 0.01599 1.05396 D57 3.13492 0.00001 0.00000 0.01617 0.01617 -3.13210 D58 1.07953 0.00002 0.00000 0.01602 0.01602 1.09555 D59 -3.11467 0.00003 0.00000 0.01608 0.01608 -3.09859 D60 -1.01772 0.00002 0.00000 0.01625 0.01625 -1.00147 D61 3.10133 0.00002 0.00000 0.01587 0.01587 3.11719 D62 -1.09287 0.00002 0.00000 0.01592 0.01592 -1.07695 D63 1.00407 0.00002 0.00000 0.01609 0.01609 1.02017 D64 0.09608 -0.00000 0.00000 -0.00719 -0.00718 0.08889 D65 1.20504 -0.00042 0.00000 -0.11998 -0.11998 1.08506 D66 -3.00062 -0.00024 0.00000 -0.11798 -0.11798 -3.11860 D67 -0.91544 -0.00033 0.00000 -0.11995 -0.11995 -1.03539 D68 3.08622 0.00003 0.00000 -0.00741 -0.00741 3.07881 D69 -1.08676 -0.00004 0.00000 -0.00846 -0.00846 -1.09522 D70 0.97804 -0.00005 0.00000 -0.00747 -0.00747 0.97057 D71 1.00752 -0.00002 0.00000 -0.00935 -0.00935 0.99817 D72 3.11772 -0.00009 0.00000 -0.01040 -0.01040 3.10732 D73 -1.10066 -0.00010 0.00000 -0.00941 -0.00941 -1.11008 D74 -1.04437 0.00011 0.00000 -0.00977 -0.00977 -1.05414 D75 1.06583 0.00004 0.00000 -0.01082 -0.01082 1.05501 D76 3.13063 0.00003 0.00000 -0.00983 -0.00983 3.12080 D77 1.03116 0.00014 0.00000 0.00216 0.00216 1.03332 D78 3.14150 0.00010 0.00000 0.00177 0.00177 -3.13991 D79 -1.03152 0.00009 0.00000 0.00192 0.00192 -1.02960 D80 3.13682 0.00005 0.00000 0.00576 0.00576 -3.14061 D81 -1.03603 0.00001 0.00000 0.00537 0.00537 -1.03066 D82 1.07414 -0.00000 0.00000 0.00552 0.00552 1.07966 D83 -1.09135 -0.00001 0.00000 0.00633 0.00633 -1.08502 D84 1.01899 -0.00005 0.00000 0.00594 0.00594 1.02493 D85 3.12916 -0.00006 0.00000 0.00609 0.00609 3.13524 D86 -0.98871 -0.00009 0.00000 -0.00481 -0.00482 -0.99352 D87 1.08239 -0.00008 0.00000 -0.00747 -0.00747 1.07491 D88 -3.09479 -0.00004 0.00000 -0.00592 -0.00592 -3.10071 D89 -3.13267 0.00008 0.00000 -0.00629 -0.00630 -3.13897 D90 -1.06157 0.00009 0.00000 -0.00896 -0.00895 -1.07053 D91 1.04443 0.00013 0.00000 -0.00740 -0.00740 1.03703 D92 1.09810 -0.00006 0.00000 -0.00677 -0.00677 1.09133 D93 -3.11399 -0.00005 0.00000 -0.00943 -0.00943 -3.12342 D94 -1.00798 -0.00001 0.00000 -0.00788 -0.00788 -1.01586 Item Value Threshold Converged? Maximum Force 0.000958 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.420594 0.001800 NO RMS Displacement 0.101169 0.001200 NO Predicted change in Energy=-7.519173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069974 -0.313121 0.188315 2 6 0 0.213629 -0.114325 1.680537 3 6 0 1.537050 0.135541 2.192542 4 1 0 1.586218 0.266594 3.277038 5 1 0 2.289937 -0.585356 1.853383 6 1 0 -0.573322 0.497000 2.119779 7 6 0 -1.360523 -0.405840 -0.350557 8 1 0 -1.924551 0.482289 -0.027870 9 6 0 -1.418928 -0.513088 -1.879453 10 1 0 -0.902130 0.348334 -2.328569 11 1 0 -0.860691 -1.404585 -2.203112 12 6 0 -2.848836 -0.586945 -2.430487 13 1 0 -3.401912 0.311626 -2.121443 14 6 0 -2.903774 -0.719888 -3.955973 15 1 0 -2.412026 0.130289 -4.445183 16 1 0 -2.396435 -1.632863 -4.292057 17 1 0 -3.937719 -0.760452 -4.318326 18 1 0 -3.369900 -1.438150 -1.969410 19 1 0 -1.859428 -1.270989 0.102677 20 1 0 0.572015 0.568942 -0.242571 21 1 0 0.658995 -1.185185 -0.124114 22 1 0 1.882293 1.221944 1.629485 23 8 0 2.348239 2.292178 0.819472 24 6 0 2.126812 3.545206 1.372162 25 6 0 2.887143 3.707176 2.715595 26 1 0 2.783952 4.712087 3.149814 27 1 0 2.517099 2.982442 3.451651 28 1 0 3.955286 3.508585 2.560681 29 6 0 2.646473 4.618429 0.383007 30 1 0 2.122127 4.525005 -0.576505 31 1 0 2.507189 5.644514 0.752813 32 1 0 3.716274 4.463511 0.194016 33 6 0 0.616095 3.800965 1.622320 34 1 0 0.061160 3.687942 0.682157 35 1 0 0.218040 3.067775 2.335208 36 1 0 0.411226 4.804486 2.022421 37 35 0 -0.690443 -2.075143 2.608373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512245 0.000000 3 C 2.523992 1.440841 0.000000 4 H 3.489309 2.139606 1.093491 0.000000 5 H 2.788333 2.136071 1.096157 1.802174 0.000000 6 H 2.191045 1.089011 2.142339 2.460884 3.072575 7 C 1.531438 2.586171 3.893119 4.721747 4.267955 8 H 2.158134 2.801147 4.127124 4.826432 4.737182 9 C 2.555871 3.936722 5.073427 6.018987 5.262600 10 H 2.777987 4.187112 5.141529 6.133627 5.343200 11 H 2.788611 4.231036 5.238599 6.229947 5.201225 12 C 3.930974 5.148066 6.413297 7.278330 6.690182 13 H 4.216549 5.263899 6.560094 7.350311 7.000069 14 C 5.117006 6.469556 7.632621 8.570275 7.793673 15 H 5.275059 6.669210 7.723641 8.696967 7.892563 16 H 5.281915 6.692554 7.787784 8.761316 7.799089 17 H 6.047440 7.323766 8.553789 9.447659 8.769513 18 H 4.213573 5.283588 6.623934 7.415826 6.882932 19 H 2.155792 2.850453 4.228703 4.930843 4.555469 20 H 1.102607 2.072111 2.654978 3.675279 2.945621 21 H 1.097749 2.145194 2.807524 3.812511 2.632539 22 H 2.778110 2.138378 1.271416 1.927377 1.866183 23 O 3.518015 3.330052 2.682244 3.274644 3.058197 24 C 4.529765 4.140958 3.556215 3.830156 4.161698 25 C 5.521447 4.777331 3.853948 3.720918 4.418812 26 H 6.433418 5.662119 4.838999 4.605774 5.476101 27 H 5.243903 4.246503 3.263541 2.876258 3.916024 28 H 5.943837 5.282056 4.166631 4.078744 4.475936 29 C 5.567444 5.477342 4.959992 5.332731 5.419271 30 H 5.310719 5.500908 5.222770 5.768106 5.661122 31 H 6.461586 6.267800 5.776052 6.011816 6.330066 32 H 6.009305 5.952718 5.241608 5.626391 5.502635 33 C 4.390936 3.936352 3.822126 4.021319 4.700526 34 H 4.031434 3.934113 4.132683 4.556844 4.959868 35 H 4.007684 3.248750 3.218406 3.256620 4.227325 36 H 5.447045 4.934636 4.805775 4.852539 5.710387 37 Br 3.088630 2.350113 3.165717 3.333771 3.416452 6 7 8 9 10 6 H 0.000000 7 C 2.745426 0.000000 8 H 2.537407 1.100467 0.000000 9 C 4.210603 1.533765 2.162126 0.000000 10 H 4.462960 2.165972 2.521211 1.100379 0.000000 11 H 4.731383 2.163165 3.069815 1.100522 1.757891 12 C 5.201713 2.563978 2.787496 1.534188 2.162128 13 H 5.101299 2.796081 2.568028 2.161236 2.508617 14 C 6.620164 3.934370 4.223043 2.561146 2.792153 15 H 6.827447 4.261345 4.458048 2.825447 2.609097 16 H 6.997978 4.256069 4.783287 2.833739 3.164392 17 H 7.372215 4.744564 4.899517 3.514770 3.795174 18 H 5.318563 2.779198 3.089772 2.161047 3.067639 19 H 2.974652 1.096727 1.759337 2.167324 3.074017 20 H 2.626342 2.167156 2.507279 2.795357 2.563817 21 H 3.063234 2.176489 3.076433 2.801908 3.106189 22 H 2.606909 4.133534 4.217343 5.120648 4.917560 23 O 3.667285 4.733200 4.717035 5.417126 4.924793 24 C 4.140195 5.544370 5.268311 6.294047 5.752382 25 C 4.757631 6.660395 6.409283 7.580722 7.147307 26 H 5.486275 7.458046 7.082293 8.382134 7.914684 27 H 4.183540 6.401031 6.171393 7.492110 7.213917 28 H 5.456402 7.214974 7.101517 8.048031 7.581981 29 C 5.510865 6.468184 6.178247 6.926664 6.178910 30 H 5.546189 6.040955 5.746317 6.294372 5.446139 31 H 6.152646 7.265219 6.848238 7.762685 7.011982 32 H 6.151618 7.055566 6.907842 7.445543 6.680402 33 C 3.546599 5.049403 4.493509 5.917329 5.462160 34 H 3.556885 4.454967 3.837108 5.138206 4.598411 35 H 2.698435 4.665962 4.106041 5.767635 5.513706 36 H 4.419643 5.993131 5.323621 6.844755 6.365006 37 Br 2.620756 3.462780 3.874695 4.807420 5.503767 11 12 13 14 15 11 H 0.000000 12 C 2.161702 0.000000 13 H 3.067549 1.099469 0.000000 14 C 2.777682 1.532252 2.162790 0.000000 15 H 3.128796 2.182711 2.532297 1.097244 0.000000 16 H 2.602751 2.182671 3.082789 1.097209 1.769858 17 H 3.789082 2.186254 2.502546 1.096353 1.771229 18 H 2.520292 1.099387 1.756661 2.163240 3.083339 19 H 2.516343 2.804240 3.135385 4.226938 4.790822 20 H 3.129085 4.221998 4.403234 5.247050 5.172897 21 H 2.584533 4.240533 4.766627 5.252900 5.461985 22 H 5.395500 6.491459 6.543773 7.607528 7.518942 23 O 5.753199 6.772087 6.755428 7.711099 7.419601 24 C 6.797661 7.502792 7.295760 8.478611 8.130450 25 C 8.023094 8.821740 8.630117 9.881469 9.599587 26 H 8.907913 9.536655 9.242030 10.599471 10.279837 27 H 7.914026 8.725442 8.557297 9.897777 9.736069 28 H 8.368189 9.379829 9.288229 10.363081 10.051750 29 C 7.434036 8.075276 7.836056 8.839095 8.309225 30 H 6.833965 7.367479 7.117190 8.011827 7.405318 31 H 8.352838 8.812008 8.462773 9.589411 9.034629 32 H 7.818528 8.688832 8.559678 9.376304 8.823551 33 C 6.626656 6.905414 6.506584 7.996558 7.710900 34 H 5.925235 6.035834 5.590398 7.052095 6.712910 35 H 6.462353 6.743483 6.368842 7.979415 7.843454 36 H 7.617444 7.715175 7.203987 8.789148 8.464560 37 Br 4.860969 5.680098 5.951462 7.058766 7.588178 16 17 18 19 20 16 H 0.000000 17 H 1.771257 0.000000 18 H 2.525914 2.509801 0.000000 19 H 4.442186 4.911742 2.569632 0.000000 20 H 5.482515 6.222280 4.748587 3.068625 0.000000 21 H 5.187274 6.237114 4.438592 2.530069 1.760272 22 H 7.843603 8.554467 6.900266 4.748298 2.376518 23 O 8.002850 8.673453 7.374979 5.560073 2.693037 24 C 8.908173 9.364769 8.137186 6.379455 3.725978 25 C 10.273237 10.771003 9.358111 7.357949 4.894801 26 H 11.066899 11.441270 10.094640 8.163530 5.793668 27 H 10.266882 10.772487 9.142554 6.961415 4.822408 28 H 10.664842 11.306854 9.932283 7.918144 5.286421 29 C 9.293320 9.715270 8.855097 7.420712 4.592719 30 H 8.493648 8.868992 8.225677 7.064532 4.262017 31 H 10.122078 10.405618 9.597646 8.204524 5.522420 32 H 9.729124 10.307019 9.472269 7.998831 5.024405 33 C 8.577977 8.765559 7.499134 5.844848 3.731720 34 H 7.687233 7.796414 6.714149 5.349341 3.293062 35 H 8.535345 8.728985 7.190717 5.303296 3.607549 36 H 9.444314 9.491414 8.318782 6.764073 4.805817 37 Br 7.121935 7.762241 5.342410 2.879532 4.088138 21 22 23 24 25 21 H 0.000000 22 H 3.219602 0.000000 23 O 3.979441 1.420784 0.000000 24 C 5.173967 2.350224 1.387291 0.000000 25 C 6.079785 2.892358 2.426504 1.552143 0.000000 26 H 7.071906 3.912222 3.387669 2.225643 1.099564 27 H 5.797220 2.612014 2.726416 2.189361 1.097247 28 H 6.332861 3.223841 2.663466 2.181108 1.097435 29 C 6.155418 3.697808 2.385558 1.549284 2.515804 30 H 5.911994 3.979211 2.642990 2.181131 3.477357 31 H 7.129489 4.551722 3.356765 2.221570 2.783911 32 H 6.430858 3.991468 2.641478 2.181216 2.760047 33 C 5.283328 2.873091 2.433377 1.552501 2.522242 34 H 4.975424 3.208598 2.682861 2.182522 3.481583 35 H 4.932583 2.583577 2.727041 2.190618 2.770855 36 H 6.367508 3.892691 3.392757 2.225277 2.795487 37 Br 3.174822 4.295111 5.613132 6.407298 6.800429 26 27 28 29 30 26 H 0.000000 27 H 1.775947 0.000000 28 H 1.779753 1.771732 0.000000 29 C 2.771803 3.479909 2.772545 0.000000 30 H 3.789257 4.331460 3.772998 1.097420 0.000000 31 H 2.586819 3.790838 3.150804 1.099549 1.780073 32 H 3.109302 3.774092 2.563223 1.097357 1.771663 33 C 2.804101 2.762290 3.480833 2.515269 2.761738 34 H 3.814682 3.768218 4.327267 2.763899 2.555874 35 H 3.154559 2.557225 3.769901 3.480359 3.771887 36 H 2.628570 3.130055 3.811751 2.778242 3.124054 37 Br 7.644022 6.048025 7.263820 7.803279 7.849582 31 32 33 34 35 31 H 0.000000 32 H 1.780143 0.000000 33 C 2.780459 3.477087 0.000000 34 H 3.133086 3.768243 1.097558 0.000000 35 H 3.792593 4.332485 1.097371 1.772511 0.000000 36 H 2.590486 3.792450 1.099594 1.779192 1.775196 37 Br 8.559268 8.246349 6.099835 6.122774 5.229682 36 37 36 H 0.000000 37 Br 6.991874 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.743400 0.143917 -0.614533 2 6 0 0.002267 -1.034403 -0.029359 3 6 0 1.161556 -1.506920 -0.742662 4 1 0 1.660346 -2.363195 -0.280358 5 1 0 0.985554 -1.688628 -1.809229 6 1 0 0.113828 -0.989737 1.053001 7 6 0 -1.864565 0.734090 0.245692 8 1 0 -1.459974 0.992204 1.236001 9 6 0 -2.505674 1.979950 -0.378205 10 1 0 -1.731063 2.739847 -0.560874 11 1 0 -2.916526 1.721653 -1.365946 12 6 0 -3.617195 2.590098 0.485491 13 1 0 -3.203206 2.863766 1.466588 14 6 0 -4.273402 3.819339 -0.151814 15 1 0 -3.535914 4.610540 -0.336357 16 1 0 -4.734816 3.566927 -1.114754 17 1 0 -5.055454 4.236627 0.493364 18 1 0 -4.382948 1.825906 0.681151 19 1 0 -2.629555 -0.033497 0.414244 20 1 0 0.043325 0.900942 -0.768547 21 1 0 -1.117776 -0.117750 -1.612743 22 1 0 1.953552 -0.512380 -0.731242 23 8 0 2.721820 0.667431 -0.922133 24 6 0 3.675010 0.876038 0.064015 25 6 0 4.717221 -0.273907 0.087905 26 1 0 5.523701 -0.108433 0.816774 27 1 0 4.228754 -1.224616 0.335903 28 1 0 5.169992 -0.381494 -0.905970 29 6 0 4.416048 2.202164 -0.240173 30 1 0 3.698952 3.032616 -0.261449 31 1 0 5.193481 2.437698 0.500859 32 1 0 4.889282 2.145797 -1.228640 33 6 0 3.027412 0.988926 1.470476 34 1 0 2.284418 1.796759 1.471826 35 1 0 2.507876 0.057017 1.727088 36 1 0 3.759368 1.195498 2.264626 37 35 0 -1.628327 -2.718836 0.134593 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4208370 0.2527402 0.1671632 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.8236528018 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 0.004635 0.000550 0.000380 Ang= 0.54 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21515052. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1239. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1910 1239. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1239. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1983 1957. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -3080.64485986 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0068 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 -0.000022151 -0.000080116 -0.000030384 2 6 -0.000020996 0.000132893 -0.000015885 3 6 -0.000072902 -0.000028560 -0.000073469 4 1 0.000024182 0.000059205 -0.000001925 5 1 -0.000002031 -0.000010953 0.000029701 6 1 0.000005154 -0.000035212 0.000063785 7 6 -0.000016454 -0.000011760 0.000059269 8 1 0.000039138 0.000053903 -0.000047839 9 6 0.000003382 0.000010573 -0.000016498 10 1 -0.000010545 -0.000005618 -0.000032062 11 1 -0.000007315 -0.000018060 0.000035698 12 6 0.000008173 -0.000007570 0.000006016 13 1 0.000022438 -0.000005533 0.000032549 14 6 0.000007307 0.000031435 -0.000009093 15 1 -0.000018406 0.000012843 0.000003347 16 1 0.000024403 0.000013925 -0.000006620 17 1 0.000003812 -0.000027006 0.000002851 18 1 0.000008419 -0.000028736 -0.000034583 19 1 0.000129592 -0.000004032 0.000039899 20 1 -0.000091863 -0.000031528 -0.000100277 21 1 0.000009364 -0.000000907 -0.000057729 22 1 0.000000913 0.000033535 -0.000081453 23 8 0.000044314 0.000147289 0.000055725 24 6 -0.000115614 0.000002241 -0.000010437 25 6 0.000156922 -0.000033803 -0.000000886 26 1 -0.000006582 0.000003588 0.000027073 27 1 -0.000018731 -0.000101172 0.000019580 28 1 -0.000037043 0.000161140 -0.000137008 29 6 -0.000046138 -0.000085125 0.000067269 30 1 -0.000016481 -0.000031003 -0.000020614 31 1 -0.000028174 0.000007474 0.000012693 32 1 0.000124646 -0.000058176 0.000085445 33 6 -0.000069426 -0.000110539 0.000013844 34 1 0.000038074 -0.000000725 0.000117625 35 1 0.000010869 0.000057850 0.000026179 36 1 -0.000015153 0.000008528 0.000008787 37 35 -0.000045098 -0.000020291 -0.000030571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161140 RMS 0.000054132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417484 RMS 0.000080662 Search for a saddle point. Step number 70 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 17 18 19 20 21 23 24 25 29 30 31 32 34 35 36 37 38 40 41 42 43 44 46 47 48 50 52 53 56 57 58 59 61 62 63 65 67 68 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03929 0.00020 0.00122 0.00236 0.00283 Eigenvalues --- 0.00340 0.00402 0.00454 0.00594 0.00685 Eigenvalues --- 0.00757 0.01159 0.01456 0.01684 0.02540 Eigenvalues --- 0.02927 0.03370 0.03483 0.03729 0.04010 Eigenvalues --- 0.04192 0.04258 0.04342 0.04364 0.04446 Eigenvalues --- 0.04523 0.04546 0.04584 0.04703 0.04715 Eigenvalues --- 0.04742 0.04826 0.04902 0.04906 0.04939 Eigenvalues --- 0.05420 0.05662 0.05893 0.06269 0.06810 Eigenvalues --- 0.06932 0.07107 0.07311 0.07811 0.08188 Eigenvalues --- 0.08707 0.09621 0.10306 0.10398 0.10917 Eigenvalues --- 0.11462 0.11644 0.11953 0.11961 0.12188 Eigenvalues --- 0.12467 0.12963 0.13163 0.13437 0.13802 Eigenvalues --- 0.13992 0.14384 0.14466 0.14808 0.15157 Eigenvalues --- 0.17044 0.17614 0.17966 0.19331 0.20142 Eigenvalues --- 0.22436 0.24212 0.24473 0.24983 0.25988 Eigenvalues --- 0.27525 0.31666 0.32616 0.32748 0.32835 Eigenvalues --- 0.33027 0.33048 0.33105 0.33232 0.33324 Eigenvalues --- 0.33424 0.33758 0.33950 0.34020 0.34039 Eigenvalues --- 0.34181 0.34225 0.34251 0.34356 0.34683 Eigenvalues --- 0.34804 0.34816 0.35192 0.35241 0.35418 Eigenvalues --- 0.35499 0.36416 0.39040 0.39536 0.40720 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71761 -0.45030 -0.39633 -0.11801 0.11664 D22 D26 D2 A18 A44 1 0.08308 -0.08150 -0.07352 0.07229 0.07119 RFO step: Lambda0=4.676021160D-07 Lambda=-7.64107850D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07967630 RMS(Int)= 0.00201723 Iteration 2 RMS(Cart)= 0.00323809 RMS(Int)= 0.00005782 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00005777 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85773 0.00016 0.00000 0.00010 0.00014 2.85786 R2 2.89400 -0.00013 0.00000 -0.00039 -0.00045 2.89354 R3 2.08363 -0.00003 0.00000 -0.00034 -0.00034 2.08329 R4 2.07444 0.00002 0.00000 0.00011 0.00011 2.07455 R5 2.72280 0.00005 0.00000 0.00111 0.00111 2.72390 R6 2.05793 0.00001 0.00000 -0.00004 -0.00004 2.05790 R7 4.44107 0.00003 0.00000 -0.00328 -0.00327 4.43780 R8 2.06640 0.00001 0.00000 0.00026 0.00026 2.06666 R9 2.07144 -0.00001 0.00000 -0.00003 -0.00003 2.07141 R10 2.40263 -0.00002 0.00000 -0.00401 -0.00401 2.39861 R11 2.07958 0.00001 0.00000 0.00007 0.00007 2.07966 R12 2.89840 -0.00000 0.00000 0.00029 0.00029 2.89868 R13 2.07251 -0.00005 0.00000 -0.00044 -0.00046 2.07206 R14 2.07941 -0.00000 0.00000 -0.00015 -0.00015 2.07927 R15 2.07969 0.00000 0.00000 0.00016 0.00016 2.07984 R16 2.89919 -0.00005 0.00000 -0.00026 -0.00026 2.89893 R17 2.07770 -0.00001 0.00000 -0.00008 -0.00008 2.07762 R18 2.89554 0.00000 0.00000 0.00002 0.00002 2.89556 R19 2.07754 0.00001 0.00000 0.00006 0.00006 2.07760 R20 2.07349 -0.00000 0.00000 0.00011 0.00011 2.07360 R21 2.07343 0.00001 0.00000 -0.00010 -0.00010 2.07333 R22 2.07181 -0.00000 0.00000 -0.00002 -0.00002 2.07179 R23 5.44153 -0.00006 0.00000 0.02191 0.02192 5.46344 R24 2.68489 -0.00010 0.00000 0.00449 0.00449 2.68938 R25 2.62160 -0.00012 0.00000 -0.00088 -0.00088 2.62072 R26 2.93313 -0.00004 0.00000 -0.00000 -0.00000 2.93312 R27 2.92772 -0.00018 0.00000 -0.00156 -0.00156 2.92616 R28 2.93380 0.00003 0.00000 -0.00030 -0.00030 2.93350 R29 2.07787 0.00001 0.00000 0.00015 0.00015 2.07803 R30 2.07350 0.00008 0.00000 0.00033 0.00033 2.07383 R31 2.07385 -0.00004 0.00000 0.00027 0.00027 2.07412 R32 2.07382 0.00003 0.00000 0.00050 0.00050 2.07433 R33 2.07785 0.00001 0.00000 0.00017 0.00017 2.07802 R34 2.07370 0.00013 0.00000 0.00061 0.00061 2.07432 R35 2.07408 -0.00012 0.00000 -0.00096 -0.00096 2.07312 R36 2.07373 -0.00003 0.00000 -0.00021 -0.00021 2.07352 R37 2.07793 0.00001 0.00000 0.00007 0.00007 2.07800 A1 2.03075 0.00003 0.00000 0.00252 0.00230 2.03305 A2 1.81028 0.00010 0.00000 -0.00009 -0.00010 1.81018 A3 1.91166 -0.00001 0.00000 0.00027 0.00042 1.91208 A4 1.91371 -0.00007 0.00000 -0.00271 -0.00257 1.91115 A5 1.93153 -0.00005 0.00000 -0.00098 -0.00101 1.93052 A6 1.85457 0.00000 0.00000 0.00091 0.00088 1.85544 A7 2.04958 -0.00000 0.00000 -0.00039 -0.00041 2.04916 A8 1.98575 0.00005 0.00000 0.00069 0.00069 1.98644 A9 1.81662 -0.00003 0.00000 0.00071 0.00071 1.81732 A10 2.00762 0.00002 0.00000 0.00045 0.00047 2.00809 A11 1.93664 -0.00004 0.00000 -0.00190 -0.00181 1.93483 A12 1.60194 -0.00003 0.00000 0.00039 0.00030 1.60224 A13 1.99820 0.00011 0.00000 -0.00077 -0.00077 1.99744 A14 1.98982 -0.00018 0.00000 -0.00076 -0.00074 1.98909 A15 1.81339 0.00031 0.00000 -0.00080 -0.00080 1.81260 A16 1.93349 0.00001 0.00000 -0.00076 -0.00078 1.93271 A17 1.90138 -0.00025 0.00000 -0.00069 -0.00070 1.90068 A18 1.81154 0.00001 0.00000 0.00434 0.00433 1.81587 A19 1.90362 0.00002 0.00000 0.00075 0.00072 1.90434 A20 1.97204 -0.00006 0.00000 -0.00224 -0.00204 1.97000 A21 1.90420 -0.00002 0.00000 0.00024 -0.00002 1.90418 A22 1.90627 0.00002 0.00000 0.00047 0.00041 1.90668 A23 1.85699 0.00003 0.00000 0.00093 0.00104 1.85803 A24 1.91715 0.00001 0.00000 0.00004 0.00007 1.91721 A25 1.91158 -0.00001 0.00000 -0.00054 -0.00054 1.91104 A26 1.90762 -0.00003 0.00000 -0.00010 -0.00010 1.90752 A27 1.97892 0.00007 0.00000 0.00118 0.00118 1.98010 A28 1.85031 0.00002 0.00000 0.00009 0.00009 1.85040 A29 1.90585 -0.00001 0.00000 -0.00060 -0.00060 1.90525 A30 1.90513 -0.00004 0.00000 -0.00009 -0.00009 1.90504 A31 1.90556 0.00001 0.00000 0.00015 0.00015 1.90572 A32 1.97706 -0.00004 0.00000 -0.00076 -0.00076 1.97630 A33 1.90539 0.00001 0.00000 0.00015 0.00015 1.90553 A34 1.90998 0.00003 0.00000 0.00032 0.00032 1.91030 A35 1.85092 0.00000 0.00000 0.00039 0.00039 1.85131 A36 1.91067 0.00000 0.00000 -0.00018 -0.00018 1.91050 A37 1.93970 -0.00000 0.00000 -0.00023 -0.00023 1.93947 A38 1.93968 -0.00001 0.00000 -0.00004 -0.00004 1.93964 A39 1.94558 0.00000 0.00000 0.00017 0.00017 1.94575 A40 1.87646 0.00000 0.00000 -0.00004 -0.00004 1.87643 A41 1.87965 0.00000 0.00000 -0.00014 -0.00014 1.87951 A42 1.87973 -0.00000 0.00000 0.00027 0.00027 1.88000 A43 1.97712 0.00006 0.00000 -0.01571 -0.01603 1.96108 A44 1.98329 -0.00025 0.00000 -0.00824 -0.00824 1.97505 A45 1.94002 0.00002 0.00000 0.00015 0.00015 1.94017 A46 1.89419 -0.00006 0.00000 -0.00171 -0.00171 1.89248 A47 1.94798 0.00000 0.00000 -0.00004 -0.00004 1.94794 A48 1.89232 -0.00013 0.00000 -0.00229 -0.00229 1.89003 A49 1.89655 0.00001 0.00000 0.00098 0.00098 1.89752 A50 1.89141 0.00015 0.00000 0.00290 0.00290 1.89431 A51 1.97273 0.00004 0.00000 0.00050 0.00050 1.97322 A52 1.92462 -0.00001 0.00000 -0.00150 -0.00150 1.92312 A53 1.91317 -0.00017 0.00000 -0.00062 -0.00062 1.91255 A54 1.88293 0.00002 0.00000 0.00140 0.00140 1.88433 A55 1.88859 0.00001 0.00000 -0.00185 -0.00185 1.88673 A56 1.87907 0.00011 0.00000 0.00220 0.00220 1.88127 A57 1.91664 -0.00000 0.00000 0.00173 0.00173 1.91837 A58 1.97058 0.00002 0.00000 0.00102 0.00101 1.97160 A59 1.91682 -0.00015 0.00000 -0.00473 -0.00473 1.91209 A60 1.88912 0.00002 0.00000 0.00030 0.00030 1.88942 A61 1.87885 0.00007 0.00000 0.00077 0.00077 1.87962 A62 1.88931 0.00005 0.00000 0.00097 0.00097 1.89028 A63 1.91454 0.00003 0.00000 -0.00186 -0.00186 1.91268 A64 1.92579 0.00002 0.00000 0.00114 0.00114 1.92692 A65 1.97173 -0.00001 0.00000 0.00028 0.00028 1.97201 A66 1.87997 -0.00000 0.00000 0.00054 0.00054 1.88051 A67 1.88753 -0.00001 0.00000 0.00048 0.00048 1.88800 A68 1.88157 -0.00002 0.00000 -0.00054 -0.00054 1.88103 A69 1.13693 -0.00000 0.00000 0.00488 0.00470 1.14162 A70 3.08210 0.00008 0.00000 -0.01750 -0.01749 3.06462 A71 3.31171 -0.00042 0.00000 -0.01700 -0.01700 3.29471 D1 -3.01544 -0.00010 0.00000 -0.00791 -0.00799 -3.02343 D2 -0.59729 0.00000 0.00000 -0.00675 -0.00684 -0.60413 D3 1.11963 -0.00003 0.00000 -0.00575 -0.00594 1.11369 D4 -0.91269 -0.00011 0.00000 -0.00993 -0.00996 -0.92265 D5 1.50545 -0.00000 0.00000 -0.00878 -0.00881 1.49664 D6 -3.06081 -0.00003 0.00000 -0.00777 -0.00791 -3.06872 D7 1.06135 -0.00006 0.00000 -0.00883 -0.00883 1.05251 D8 -2.80369 0.00005 0.00000 -0.00768 -0.00768 -2.81138 D9 -1.08677 0.00002 0.00000 -0.00667 -0.00678 -1.09355 D10 0.95123 0.00007 0.00000 -0.03302 -0.03311 0.91812 D11 3.07478 0.00007 0.00000 -0.03338 -0.03343 3.04135 D12 -1.07052 0.00003 0.00000 -0.03467 -0.03474 -1.10526 D13 -1.09524 -0.00003 0.00000 -0.03254 -0.03259 -1.12783 D14 1.02831 -0.00002 0.00000 -0.03290 -0.03291 0.99540 D15 -3.11699 -0.00007 0.00000 -0.03420 -0.03422 3.13197 D16 -3.13551 0.00004 0.00000 -0.03143 -0.03152 3.11615 D17 -1.01196 0.00005 0.00000 -0.03179 -0.03184 -1.04381 D18 1.12592 0.00000 0.00000 -0.03309 -0.03315 1.09277 D19 -3.13611 0.00012 0.00000 -0.00017 -0.00019 -3.13630 D20 -0.88419 0.00006 0.00000 -0.00271 -0.00274 -0.88693 D21 1.07544 0.00017 0.00000 0.00161 0.00159 1.07703 D22 0.73777 0.00000 0.00000 -0.00143 -0.00144 0.73633 D23 2.98970 -0.00006 0.00000 -0.00397 -0.00399 2.98571 D24 -1.33386 0.00005 0.00000 0.00035 0.00034 -1.33352 D25 -1.05040 0.00005 0.00000 -0.00105 -0.00101 -1.05141 D26 1.20152 -0.00001 0.00000 -0.00360 -0.00356 1.19796 D27 -3.12203 0.00009 0.00000 0.00073 0.00077 -3.12127 D28 -0.53252 0.00004 0.00000 0.01725 0.01724 -0.51528 D29 -2.75277 0.00009 0.00000 0.01841 0.01837 -2.73440 D30 1.47576 0.00009 0.00000 0.01819 0.01816 1.49391 D31 1.61763 0.00024 0.00000 0.06805 0.06808 1.68570 D32 -0.55942 0.00016 0.00000 0.07649 0.07651 -0.48291 D33 -2.61204 0.00021 0.00000 0.06858 0.06853 -2.54351 D34 -0.99420 -0.00003 0.00000 0.00082 0.00075 -0.99345 D35 1.02589 -0.00004 0.00000 0.00056 0.00049 1.02637 D36 -3.12766 -0.00006 0.00000 0.00118 0.00111 -3.12656 D37 1.12786 -0.00003 0.00000 0.00062 0.00059 1.12846 D38 -3.13524 -0.00003 0.00000 0.00036 0.00033 -3.13490 D39 -1.00560 -0.00005 0.00000 0.00097 0.00095 -1.00465 D40 -3.12484 0.00003 0.00000 0.00203 0.00213 -3.12271 D41 -1.10475 0.00003 0.00000 0.00177 0.00187 -1.10288 D42 1.02488 0.00000 0.00000 0.00239 0.00249 1.02737 D43 0.40484 -0.00001 0.00000 0.04045 0.04024 0.44507 D44 -1.64658 -0.00004 0.00000 0.03895 0.03883 -1.60775 D45 2.57534 -0.00009 0.00000 0.03784 0.03772 2.61306 D46 1.02693 -0.00000 0.00000 0.03283 0.03283 1.05976 D47 -3.12316 0.00001 0.00000 0.03284 0.03284 -3.09032 D48 -0.98929 -0.00001 0.00000 0.03219 0.03219 -0.95710 D49 -1.10971 -0.00003 0.00000 0.03316 0.03316 -1.07655 D50 1.02338 -0.00002 0.00000 0.03317 0.03317 1.05655 D51 -3.12594 -0.00004 0.00000 0.03252 0.03252 -3.09341 D52 -3.12523 -0.00003 0.00000 0.03344 0.03344 -3.09180 D53 -0.99214 -0.00002 0.00000 0.03345 0.03345 -0.95869 D54 1.14173 -0.00003 0.00000 0.03280 0.03280 1.17453 D55 -1.03508 -0.00002 0.00000 0.03674 0.03674 -0.99834 D56 1.05396 -0.00002 0.00000 0.03652 0.03652 1.09048 D57 -3.13210 -0.00002 0.00000 0.03695 0.03695 -3.09515 D58 1.09555 -0.00002 0.00000 0.03666 0.03666 1.13221 D59 -3.09859 -0.00002 0.00000 0.03643 0.03643 -3.06216 D60 -1.00147 -0.00003 0.00000 0.03687 0.03687 -0.96460 D61 3.11719 0.00000 0.00000 0.03721 0.03721 -3.12878 D62 -1.07695 -0.00000 0.00000 0.03699 0.03699 -1.03997 D63 1.02017 -0.00001 0.00000 0.03742 0.03742 1.05759 D64 0.08889 0.00001 0.00000 -0.03811 -0.03792 0.05098 D65 1.08506 0.00029 0.00000 0.03174 0.03174 1.11680 D66 -3.11860 0.00011 0.00000 0.02794 0.02794 -3.09066 D67 -1.03539 0.00026 0.00000 0.03040 0.03040 -1.00498 D68 3.07881 -0.00005 0.00000 0.04085 0.04085 3.11966 D69 -1.09522 -0.00000 0.00000 0.04191 0.04191 -1.05331 D70 0.97057 0.00003 0.00000 0.04332 0.04332 1.01389 D71 0.99817 0.00010 0.00000 0.04430 0.04430 1.04247 D72 3.10732 0.00014 0.00000 0.04536 0.04536 -3.13051 D73 -1.11008 0.00018 0.00000 0.04677 0.04677 -1.06331 D74 -1.05414 -0.00002 0.00000 0.04157 0.04157 -1.01257 D75 1.05501 0.00002 0.00000 0.04263 0.04263 1.09764 D76 3.12080 0.00006 0.00000 0.04404 0.04404 -3.11834 D77 1.03332 0.00002 0.00000 0.02485 0.02485 1.05817 D78 -3.13991 0.00005 0.00000 0.02714 0.02714 -3.11277 D79 -1.02960 0.00002 0.00000 0.02572 0.02571 -1.00388 D80 -3.14061 -0.00007 0.00000 0.02268 0.02268 -3.11793 D81 -1.03066 -0.00004 0.00000 0.02497 0.02498 -1.00568 D82 1.07966 -0.00007 0.00000 0.02355 0.02355 1.10321 D83 -1.08502 -0.00004 0.00000 0.02418 0.02418 -1.06084 D84 1.02493 -0.00001 0.00000 0.02648 0.02648 1.05140 D85 3.13524 -0.00004 0.00000 0.02505 0.02505 -3.12289 D86 -0.99352 0.00001 0.00000 0.00882 0.00882 -0.98470 D87 1.07491 0.00004 0.00000 0.00903 0.00903 1.08394 D88 -3.10071 0.00001 0.00000 0.00934 0.00934 -3.09137 D89 -3.13897 -0.00002 0.00000 0.00798 0.00798 -3.13098 D90 -1.07053 0.00000 0.00000 0.00819 0.00819 -1.06234 D91 1.03703 -0.00002 0.00000 0.00850 0.00850 1.04553 D92 1.09133 0.00004 0.00000 0.00856 0.00856 1.09989 D93 -3.12342 0.00006 0.00000 0.00876 0.00876 -3.11465 D94 -1.01586 0.00004 0.00000 0.00908 0.00908 -1.00678 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.359777 0.001800 NO RMS Displacement 0.079869 0.001200 NO Predicted change in Energy=-4.111946D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042076 -0.316381 0.194121 2 6 0 0.165983 -0.090168 1.684281 3 6 0 1.484157 0.163096 2.209624 4 1 0 1.518506 0.314486 3.292179 5 1 0 2.236755 -0.569604 1.896133 6 1 0 -0.624246 0.532031 2.101786 7 6 0 -1.379579 -0.423763 -0.364388 8 1 0 -1.961864 0.451268 -0.038231 9 6 0 -1.413618 -0.511602 -1.895410 10 1 0 -0.902915 0.363290 -2.324840 11 1 0 -0.837203 -1.390428 -2.222126 12 6 0 -2.833121 -0.598579 -2.470520 13 1 0 -3.393751 0.303717 -2.187146 14 6 0 -2.859236 -0.758032 -3.994240 15 1 0 -2.327949 0.065843 -4.487223 16 1 0 -2.376122 -1.693658 -4.302392 17 1 0 -3.885718 -0.770067 -4.379153 18 1 0 -3.360414 -1.443381 -2.004693 19 1 0 -1.870280 -1.302876 0.069952 20 1 0 0.545158 0.560256 -0.246065 21 1 0 0.638181 -1.191578 -0.095479 22 1 0 1.840173 1.236275 1.632874 23 8 0 2.289735 2.301680 0.803304 24 6 0 2.125963 3.550836 1.383026 25 6 0 2.995247 3.693871 2.660926 26 1 0 2.905757 4.682387 3.134262 27 1 0 2.707484 2.936746 3.401390 28 1 0 4.050798 3.531236 2.407877 29 6 0 2.578183 4.626199 0.364787 30 1 0 1.962927 4.564538 -0.542171 31 1 0 2.506142 5.649445 0.761006 32 1 0 3.620454 4.441652 0.074069 33 6 0 0.643094 3.817676 1.756734 34 1 0 0.013782 3.709471 0.864673 35 1 0 0.298458 3.087471 2.499707 36 1 0 0.479082 4.822432 2.172366 37 35 0 -0.755475 -2.028851 2.636818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512317 0.000000 3 C 2.524233 1.441427 0.000000 4 H 3.489384 2.139720 1.093629 0.000000 5 H 2.788832 2.136080 1.096143 1.801789 0.000000 6 H 2.191568 1.088992 2.143153 2.460843 3.072657 7 C 1.531197 2.587874 3.894988 4.723811 4.267212 8 H 2.158483 2.790687 4.124435 4.819058 4.734168 9 C 2.554075 3.935345 5.069875 6.015884 5.263496 10 H 2.774910 4.173874 5.128310 6.116908 5.342699 11 H 2.786567 4.237578 5.238564 6.234072 5.204135 12 C 3.930230 5.149319 6.412706 7.278671 6.691199 13 H 4.226093 5.273974 6.568512 7.358899 7.009883 14 C 5.114200 6.468663 7.628990 8.567779 7.791093 15 H 5.260998 6.658191 7.706451 8.681944 7.873217 16 H 5.288025 6.698786 7.794591 8.768026 7.807934 17 H 6.045514 7.324192 8.550927 9.446229 8.769497 18 H 4.204979 5.279696 6.618996 7.412881 6.878097 19 H 2.155388 2.867593 4.240227 4.947978 4.554159 20 H 1.102428 2.071970 2.658922 3.677904 2.954166 21 H 1.097806 2.145605 2.804339 3.810437 2.628461 22 H 2.777392 2.136588 1.269291 1.925216 1.867560 23 O 3.503900 3.317737 2.683324 3.276924 3.072678 24 C 4.550983 4.145985 3.545696 3.806288 4.153743 25 C 5.557740 4.824679 3.866968 3.741589 4.397436 26 H 6.467826 5.690877 4.826996 4.585625 5.437273 27 H 5.289028 4.309281 3.257294 2.881291 3.844720 28 H 5.981198 5.360032 4.239259 4.188314 4.513260 29 C 5.557883 5.459295 4.951728 5.318215 5.427519 30 H 5.296713 5.463734 5.212896 5.741314 5.690318 31 H 6.479511 6.266733 5.765671 5.986989 6.327531 32 H 5.954669 5.921448 5.237404 5.639851 5.508831 33 C 4.460203 3.937529 3.777361 3.923809 4.669841 34 H 4.081412 3.890010 4.067883 4.436541 4.931125 35 H 4.119183 3.283269 3.168911 3.131449 4.182761 36 H 5.523751 4.946706 4.766653 4.759828 5.678008 37 Br 3.087946 2.348383 3.162765 3.330424 3.410493 6 7 8 9 10 6 H 0.000000 7 C 2.750652 0.000000 8 H 2.524959 1.100506 0.000000 9 C 4.205931 1.533918 2.162593 0.000000 10 H 4.438597 2.165648 2.521447 1.100301 0.000000 11 H 4.736814 2.163285 3.070196 1.100605 1.757952 12 C 5.202249 2.564983 2.788781 1.534049 2.161506 13 H 5.110501 2.812217 2.586485 2.161199 2.495350 14 C 6.619742 3.934075 4.232930 2.560396 2.805611 15 H 6.821655 4.258743 4.480637 2.808369 2.606741 16 H 7.002589 4.256008 4.791178 2.849076 3.211244 17 H 7.371244 4.745419 4.902701 3.513839 3.794972 18 H 5.315264 2.766573 3.067997 2.161057 3.066896 19 H 3.007962 1.096484 1.759861 2.167326 3.073586 20 H 2.623110 2.164926 2.517982 2.775972 2.541066 21 H 3.064722 2.175593 3.076110 2.812827 3.124523 22 H 2.605609 4.136616 4.226620 5.107937 4.893888 23 O 3.648149 4.717564 4.712568 5.377028 4.871925 24 C 4.146498 5.580298 5.323310 6.307153 5.751767 25 C 4.838450 6.726555 6.509445 7.608173 7.151665 26 H 5.545483 7.528441 7.187546 8.422121 7.934883 27 H 4.309530 6.494474 6.309628 7.545242 7.242056 28 H 5.562819 7.267494 7.184828 8.045040 7.548097 29 C 5.480413 6.457375 6.180979 6.887668 6.125727 30 H 5.472210 6.007254 5.707620 6.244959 5.389011 31 H 6.146945 7.297205 6.900935 7.770429 7.006251 32 H 6.116719 6.990339 6.862802 7.331811 6.545889 33 C 3.538456 5.155596 4.619568 6.025850 5.566163 34 H 3.468955 4.531630 3.915903 5.241468 4.712775 35 H 2.745905 4.831937 4.301134 5.933092 5.669278 36 H 4.430559 6.116560 5.472845 6.970010 6.482185 37 Br 2.619466 3.460210 3.842168 4.824551 5.510184 11 12 13 14 15 11 H 0.000000 12 C 2.161577 0.000000 13 H 3.067130 1.099429 0.000000 14 C 2.762053 1.532263 2.163009 0.000000 15 H 3.077940 2.182601 2.546149 1.097301 0.000000 16 H 2.605327 2.182613 3.082100 1.097157 1.769838 17 H 3.785639 2.186378 2.489968 1.096343 1.771178 18 H 2.533115 1.099419 1.756915 2.163141 3.083293 19 H 2.515657 2.806616 3.161739 4.218121 4.780240 20 H 3.101758 4.207597 4.398706 5.232266 5.146515 21 H 2.595944 4.247635 4.781993 5.255495 5.446692 22 H 5.378562 6.484151 6.546463 7.597771 7.496582 23 O 5.706366 6.735954 6.725820 7.673993 7.369644 24 C 6.796584 7.527282 7.331927 8.504913 8.151217 25 C 8.023837 8.872809 8.707253 9.918955 9.622632 26 H 8.920746 9.604004 9.336698 10.660621 10.333982 27 H 7.931782 8.813408 8.682722 9.966700 9.789172 28 H 8.339799 9.393746 9.324829 10.350531 10.011981 29 C 7.386256 8.038624 7.801296 8.806622 8.270972 30 H 6.791509 7.306051 7.039499 7.968676 7.362969 31 H 8.344869 8.831098 8.489826 9.615374 9.060296 32 H 7.691317 8.574817 8.451903 9.250634 8.679665 33 C 6.719148 7.032571 6.648174 8.141077 7.867042 34 H 6.021749 6.147167 5.702985 7.198740 6.884949 35 H 6.605831 6.935193 6.583941 8.181093 8.052667 36 H 7.722939 7.868573 7.377192 8.961751 8.651861 37 Br 4.901387 5.696244 5.972604 7.071897 7.590282 16 17 18 19 20 16 H 0.000000 17 H 1.771382 0.000000 18 H 2.512149 2.523362 0.000000 19 H 4.418821 4.913289 2.558200 0.000000 20 H 5.483411 6.203615 4.728723 3.066834 0.000000 21 H 5.199637 6.244453 4.438160 2.516373 1.760753 22 H 7.847868 8.541412 6.889017 4.759988 2.380016 23 O 7.987558 8.627266 7.337200 5.553049 2.679045 24 C 8.949719 9.381537 8.155929 6.422822 3.754524 25 C 10.313335 10.809123 9.410302 7.440026 4.926772 26 H 11.129062 11.502382 10.158680 8.247660 5.830180 27 H 10.326275 10.851158 9.232044 7.073104 4.860791 28 H 10.659856 11.293949 9.957090 7.993354 5.306566 29 C 9.288073 9.664713 8.815961 7.418200 4.586744 30 H 8.493034 8.796993 8.159167 7.035248 4.258171 31 H 10.168366 10.415721 9.611126 8.244113 5.546124 32 H 9.630906 10.165423 9.364153 7.946558 4.962375 33 C 8.729461 8.899811 7.606256 5.948306 3.825125 34 H 7.848822 7.922757 6.794875 5.413399 3.381368 35 H 8.733906 8.927858 7.362444 5.466469 3.739911 36 H 9.619465 9.656600 8.452808 6.889053 4.900951 37 Br 7.133827 7.785037 5.354634 2.891130 4.087314 21 22 23 24 25 21 H 0.000000 22 H 3.213481 0.000000 23 O 3.967151 1.423158 0.000000 24 C 5.185553 2.345483 1.386827 0.000000 25 C 6.084500 2.903595 2.426253 1.552141 0.000000 26 H 7.076481 3.907086 3.388305 2.226053 1.099644 27 H 5.792509 2.602207 2.707005 2.188394 1.097421 28 H 6.341744 3.279381 2.681008 2.180755 1.097576 29 C 6.149958 3.693818 2.383042 1.548458 2.513053 30 H 5.923458 3.977842 2.652854 2.181870 3.476144 31 H 7.142999 4.547498 3.355019 2.221622 2.770052 32 H 6.376203 3.984183 2.623372 2.177252 2.764397 33 C 5.340725 2.848153 2.432838 1.552341 2.522997 34 H 5.033094 3.168996 2.676864 2.180634 3.480790 35 H 5.016040 2.560315 2.731379 2.191223 2.768823 36 H 6.429366 3.873519 3.392195 2.225361 2.800612 37 Br 3.179426 4.290262 5.602551 6.403717 6.842372 26 27 28 29 30 26 H 0.000000 27 H 1.777057 0.000000 28 H 1.778737 1.773409 0.000000 29 C 2.789346 3.477346 2.746226 0.000000 30 H 3.797232 4.330791 3.758950 1.097686 0.000000 31 H 2.593691 3.790897 3.095958 1.099642 1.780555 32 H 3.151750 3.764217 2.541793 1.097681 1.772639 33 C 2.786566 2.782560 3.481162 2.517101 2.754038 34 H 3.802778 3.779957 4.325592 2.768832 2.551375 35 H 3.121606 2.576657 3.779606 3.481769 3.768979 36 H 2.614117 3.167348 3.805235 2.777062 3.104354 37 Br 7.661122 6.101952 7.353044 7.782358 7.808230 31 32 33 34 35 31 H 0.000000 32 H 1.781106 0.000000 33 C 2.796033 3.476404 0.000000 34 H 3.160080 3.764204 1.097048 0.000000 35 H 3.802717 4.330495 1.097261 1.772360 0.000000 36 H 2.604776 3.796849 1.099629 1.779114 1.774787 37 Br 8.550617 8.220940 6.075560 6.054799 5.225546 36 37 36 H 0.000000 37 Br 6.977101 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.760470 0.145481 -0.612532 2 6 0 0.000919 -1.022490 -0.026672 3 6 0 1.167328 -1.479054 -0.739940 4 1 0 1.677412 -2.328338 -0.276740 5 1 0 0.992728 -1.665528 -1.805901 6 1 0 0.110657 -0.977311 1.055835 7 6 0 -1.897621 0.715821 0.239620 8 1 0 -1.513761 0.946472 1.244889 9 6 0 -2.520313 1.980023 -0.366146 10 1 0 -1.738604 2.740363 -0.512693 11 1 0 -2.910638 1.748521 -1.368835 12 6 0 -3.647484 2.574735 0.487733 13 1 0 -3.246135 2.853549 1.472581 14 6 0 -4.313757 3.795234 -0.155921 15 1 0 -3.578243 4.581507 -0.367730 16 1 0 -4.794665 3.528618 -1.105341 17 1 0 -5.081736 4.224906 0.497958 18 1 0 -4.405033 1.800492 0.675855 19 1 0 -2.668450 -0.052963 0.370283 20 1 0 0.014061 0.916686 -0.756387 21 1 0 -1.123168 -0.117877 -1.614666 22 1 0 1.944250 -0.475409 -0.726084 23 8 0 2.683398 0.730044 -0.887085 24 6 0 3.677207 0.892036 0.066536 25 6 0 4.757558 -0.215622 -0.056253 26 1 0 5.573516 -0.104063 0.672434 27 1 0 4.304744 -1.204306 0.091386 28 1 0 5.194085 -0.193696 -1.063049 29 6 0 4.358577 2.263194 -0.164508 30 1 0 3.621221 3.069542 -0.059515 31 1 0 5.182682 2.456456 0.537426 32 1 0 4.758164 2.307422 -1.185917 33 6 0 3.097686 0.865330 1.506399 34 1 0 2.323911 1.636632 1.605799 35 1 0 2.630354 -0.105756 1.712734 36 1 0 3.859582 1.042218 2.279321 37 35 0 -1.603197 -2.730189 0.132947 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4204827 0.2519003 0.1667248 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.3246180240 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999980 -0.005038 -0.001473 -0.003648 Ang= -0.73 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21531123. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1238. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1286 1262. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 4.06D-15 for 1777 1733. Error on total polarization charges = 0.01092 SCF Done: E(RB3LYP) = -3080.64480516 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0068 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 -0.000023874 0.000045112 0.000006694 2 6 -0.000013407 -0.000286011 0.000037008 3 6 0.000172982 -0.000124376 0.000111750 4 1 -0.000038869 0.000030309 -0.000038529 5 1 -0.000006884 -0.000031460 0.000006025 6 1 0.000054780 0.000053312 -0.000066723 7 6 0.000015787 -0.000021746 -0.000047396 8 1 0.000027030 0.000015492 -0.000066988 9 6 0.000037377 -0.000165412 0.000032923 10 1 0.000046076 -0.000084328 -0.000119372 11 1 -0.000011107 -0.000043925 0.000124061 12 6 -0.000041425 -0.000022158 0.000034649 13 1 0.000067260 -0.000010510 0.000131289 14 6 -0.000019489 0.000111372 -0.000040904 15 1 -0.000134458 0.000078190 -0.000013957 16 1 0.000130429 0.000080145 -0.000016802 17 1 -0.000000048 -0.000151972 0.000004581 18 1 -0.000077259 -0.000000640 -0.000114285 19 1 -0.000143961 0.000047368 0.000202800 20 1 0.000069274 0.000159141 0.000286385 21 1 0.000097618 0.000111970 -0.000071085 22 1 -0.000395237 -0.000168376 -0.000211942 23 8 0.000762027 -0.000174172 0.000379344 24 6 -0.000170719 0.000052104 -0.000117352 25 6 -0.000108322 -0.000018082 -0.000116206 26 1 0.000016754 0.000016912 -0.000055139 27 1 0.000051585 0.000270965 -0.000031577 28 1 -0.000040562 -0.000439202 0.000297458 29 6 -0.000086526 0.000296337 -0.000195415 30 1 0.000110757 -0.000019300 -0.000022863 31 1 -0.000109104 0.000017886 -0.000069038 32 1 -0.000273806 0.000267542 -0.000028584 33 6 0.000178364 0.000103620 0.000191901 34 1 -0.000157715 -0.000018095 -0.000169253 35 1 0.000028099 -0.000020608 0.000003391 36 1 0.000031380 -0.000005965 -0.000052891 37 35 -0.000044805 0.000048561 -0.000183959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762027 RMS 0.000149428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000764681 RMS 0.000156756 Search for a saddle point. Step number 71 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 19 20 21 23 25 29 31 32 34 36 37 38 40 41 42 43 44 46 48 50 52 53 55 56 58 59 61 62 63 65 67 68 69 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03929 0.00076 0.00182 0.00219 0.00248 Eigenvalues --- 0.00277 0.00354 0.00445 0.00597 0.00609 Eigenvalues --- 0.00692 0.01146 0.01437 0.01660 0.02535 Eigenvalues --- 0.02941 0.03375 0.03479 0.03726 0.04009 Eigenvalues --- 0.04192 0.04257 0.04342 0.04363 0.04443 Eigenvalues --- 0.04519 0.04550 0.04585 0.04702 0.04716 Eigenvalues --- 0.04742 0.04824 0.04904 0.04906 0.04939 Eigenvalues --- 0.05410 0.05670 0.05887 0.06234 0.06810 Eigenvalues --- 0.06937 0.07106 0.07313 0.07813 0.08194 Eigenvalues --- 0.08697 0.09605 0.10200 0.10365 0.10924 Eigenvalues --- 0.11457 0.11626 0.11952 0.11960 0.12164 Eigenvalues --- 0.12461 0.12923 0.13146 0.13435 0.13802 Eigenvalues --- 0.13974 0.14384 0.14472 0.14806 0.15157 Eigenvalues --- 0.17044 0.17607 0.17959 0.19302 0.20081 Eigenvalues --- 0.22432 0.24216 0.24465 0.24983 0.25991 Eigenvalues --- 0.27508 0.31657 0.32587 0.32748 0.32835 Eigenvalues --- 0.33026 0.33047 0.33105 0.33232 0.33322 Eigenvalues --- 0.33424 0.33756 0.33949 0.34018 0.34038 Eigenvalues --- 0.34180 0.34225 0.34250 0.34356 0.34682 Eigenvalues --- 0.34804 0.34816 0.35192 0.35240 0.35417 Eigenvalues --- 0.35498 0.36414 0.39039 0.39533 0.40700 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71827 -0.45017 -0.39604 -0.11879 0.11656 D22 D26 D2 A18 A43 1 0.08254 -0.08106 -0.07321 0.07209 -0.07016 RFO step: Lambda0=2.355174846D-06 Lambda=-2.44497286D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03147553 RMS(Int)= 0.00051761 Iteration 2 RMS(Cart)= 0.00102206 RMS(Int)= 0.00006204 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00006204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85786 -0.00021 0.00000 -0.00012 -0.00007 2.85779 R2 2.89354 0.00021 0.00000 0.00022 0.00015 2.89369 R3 2.08329 0.00004 0.00000 0.00029 0.00029 2.08358 R4 2.07455 -0.00002 0.00000 -0.00001 -0.00001 2.07454 R5 2.72390 0.00001 0.00000 -0.00089 -0.00089 2.72301 R6 2.05790 -0.00003 0.00000 -0.00005 -0.00005 2.05785 R7 4.43780 -0.00002 0.00000 0.00424 0.00424 4.44204 R8 2.06666 -0.00004 0.00000 -0.00014 -0.00014 2.06651 R9 2.07141 0.00002 0.00000 -0.00004 -0.00004 2.07137 R10 2.39861 0.00014 0.00000 0.00227 0.00227 2.40089 R11 2.07966 -0.00002 0.00000 -0.00005 -0.00005 2.07960 R12 2.89868 -0.00002 0.00000 -0.00025 -0.00025 2.89843 R13 2.07206 0.00003 0.00000 0.00020 0.00019 2.07225 R14 2.07927 0.00000 0.00000 0.00016 0.00016 2.07943 R15 2.07984 -0.00001 0.00000 -0.00017 -0.00017 2.07968 R16 2.89893 0.00011 0.00000 0.00011 0.00011 2.89904 R17 2.07762 0.00000 0.00000 0.00006 0.00006 2.07768 R18 2.89556 0.00005 0.00000 -0.00001 -0.00001 2.89555 R19 2.07760 -0.00001 0.00000 -0.00005 -0.00005 2.07755 R20 2.07360 0.00000 0.00000 -0.00013 -0.00013 2.07347 R21 2.07333 -0.00002 0.00000 0.00012 0.00012 2.07344 R22 2.07179 0.00001 0.00000 0.00001 0.00001 2.07180 R23 5.46344 -0.00015 0.00000 -0.03373 -0.03371 5.42973 R24 2.68938 0.00030 0.00000 -0.00346 -0.00346 2.68592 R25 2.62072 0.00029 0.00000 0.00066 0.00066 2.62138 R26 2.93312 0.00003 0.00000 0.00022 0.00022 2.93334 R27 2.92616 0.00049 0.00000 0.00131 0.00131 2.92747 R28 2.93350 -0.00010 0.00000 0.00011 0.00011 2.93361 R29 2.07803 -0.00002 0.00000 0.00002 0.00002 2.07804 R30 2.07383 -0.00022 0.00000 -0.00005 -0.00005 2.07378 R31 2.07412 -0.00003 0.00000 -0.00037 -0.00037 2.07375 R32 2.07433 -0.00005 0.00000 -0.00035 -0.00035 2.07398 R33 2.07802 -0.00001 0.00000 -0.00013 -0.00013 2.07789 R34 2.07432 -0.00029 0.00000 -0.00041 -0.00041 2.07390 R35 2.07312 0.00023 0.00000 0.00082 0.00082 2.07394 R36 2.07352 0.00001 0.00000 -0.00013 -0.00013 2.07339 R37 2.07800 -0.00003 0.00000 -0.00019 -0.00019 2.07781 A1 2.03305 -0.00008 0.00000 -0.00138 -0.00161 2.03144 A2 1.81018 -0.00020 0.00000 -0.00011 -0.00014 1.81004 A3 1.91208 0.00006 0.00000 -0.00039 -0.00021 1.91187 A4 1.91115 0.00016 0.00000 0.00178 0.00194 1.91309 A5 1.93052 0.00007 0.00000 0.00080 0.00076 1.93129 A6 1.85544 -0.00001 0.00000 -0.00068 -0.00071 1.85473 A7 2.04916 0.00010 0.00000 0.00040 0.00036 2.04952 A8 1.98644 -0.00011 0.00000 -0.00013 -0.00014 1.98630 A9 1.81732 0.00003 0.00000 -0.00050 -0.00046 1.81686 A10 2.00809 -0.00010 0.00000 -0.00010 -0.00007 2.00802 A11 1.93483 0.00005 0.00000 0.00044 0.00053 1.93536 A12 1.60224 0.00005 0.00000 -0.00028 -0.00039 1.60185 A13 1.99744 -0.00025 0.00000 0.00056 0.00057 1.99800 A14 1.98909 0.00034 0.00000 0.00045 0.00047 1.98955 A15 1.81260 -0.00039 0.00000 0.00108 0.00108 1.81368 A16 1.93271 0.00001 0.00000 0.00069 0.00068 1.93339 A17 1.90068 0.00032 0.00000 -0.00095 -0.00096 1.89973 A18 1.81587 -0.00002 0.00000 -0.00221 -0.00222 1.81365 A19 1.90434 -0.00006 0.00000 -0.00034 -0.00038 1.90396 A20 1.97000 0.00016 0.00000 0.00144 0.00165 1.97165 A21 1.90418 0.00004 0.00000 -0.00071 -0.00096 1.90323 A22 1.90668 -0.00009 0.00000 -0.00038 -0.00044 1.90624 A23 1.85803 -0.00002 0.00000 -0.00033 -0.00020 1.85784 A24 1.91721 -0.00005 0.00000 0.00022 0.00021 1.91743 A25 1.91104 0.00004 0.00000 0.00076 0.00076 1.91180 A26 1.90752 0.00008 0.00000 -0.00020 -0.00020 1.90732 A27 1.98010 -0.00021 0.00000 -0.00107 -0.00107 1.97903 A28 1.85040 -0.00004 0.00000 0.00009 0.00009 1.85048 A29 1.90525 0.00004 0.00000 0.00072 0.00072 1.90598 A30 1.90504 0.00009 0.00000 -0.00023 -0.00023 1.90482 A31 1.90572 -0.00003 0.00000 -0.00016 -0.00016 1.90555 A32 1.97630 0.00010 0.00000 0.00062 0.00062 1.97691 A33 1.90553 -0.00003 0.00000 -0.00022 -0.00022 1.90531 A34 1.91030 -0.00005 0.00000 -0.00023 -0.00023 1.91007 A35 1.85131 0.00000 0.00000 -0.00022 -0.00022 1.85109 A36 1.91050 -0.00001 0.00000 0.00016 0.00016 1.91066 A37 1.93947 0.00000 0.00000 0.00020 0.00020 1.93967 A38 1.93964 0.00002 0.00000 0.00000 0.00000 1.93964 A39 1.94575 0.00000 0.00000 -0.00014 -0.00014 1.94561 A40 1.87643 -0.00001 0.00000 0.00003 0.00003 1.87646 A41 1.87951 -0.00001 0.00000 0.00022 0.00022 1.87973 A42 1.88000 -0.00001 0.00000 -0.00032 -0.00032 1.87968 A43 1.96108 -0.00004 0.00000 0.01959 0.01932 1.98041 A44 1.97505 0.00076 0.00000 0.00716 0.00716 1.98221 A45 1.94017 -0.00014 0.00000 -0.00213 -0.00214 1.93803 A46 1.89248 0.00011 0.00000 0.00126 0.00126 1.89374 A47 1.94794 0.00012 0.00000 0.00250 0.00250 1.95044 A48 1.89003 0.00035 0.00000 0.00215 0.00214 1.89217 A49 1.89752 -0.00007 0.00000 -0.00114 -0.00114 1.89638 A50 1.89431 -0.00037 0.00000 -0.00264 -0.00264 1.89168 A51 1.97322 -0.00007 0.00000 0.00049 0.00049 1.97371 A52 1.92312 0.00006 0.00000 0.00050 0.00050 1.92363 A53 1.91255 0.00030 0.00000 0.00012 0.00012 1.91267 A54 1.88433 -0.00006 0.00000 -0.00092 -0.00092 1.88341 A55 1.88673 0.00002 0.00000 0.00140 0.00140 1.88813 A56 1.88127 -0.00027 0.00000 -0.00171 -0.00171 1.87956 A57 1.91837 0.00001 0.00000 -0.00177 -0.00177 1.91660 A58 1.97160 -0.00002 0.00000 -0.00076 -0.00076 1.97084 A59 1.91209 0.00033 0.00000 0.00391 0.00391 1.91599 A60 1.88942 -0.00004 0.00000 -0.00001 -0.00001 1.88941 A61 1.87962 -0.00016 0.00000 -0.00041 -0.00041 1.87921 A62 1.89028 -0.00013 0.00000 -0.00099 -0.00099 1.88930 A63 1.91268 0.00006 0.00000 0.00254 0.00254 1.91521 A64 1.92692 -0.00005 0.00000 0.00020 0.00020 1.92712 A65 1.97201 -0.00006 0.00000 -0.00186 -0.00186 1.97015 A66 1.88051 0.00000 0.00000 -0.00009 -0.00009 1.88042 A67 1.88800 -0.00000 0.00000 -0.00084 -0.00083 1.88717 A68 1.88103 0.00006 0.00000 0.00005 0.00005 1.88109 A69 1.14162 0.00002 0.00000 -0.00337 -0.00355 1.13807 A70 3.06462 -0.00003 0.00000 0.01315 0.01315 3.07777 A71 3.29471 0.00057 0.00000 0.00843 0.00843 3.30314 D1 -3.02343 0.00014 0.00000 0.00080 0.00071 -3.02272 D2 -0.60413 -0.00005 0.00000 0.00096 0.00087 -0.60327 D3 1.11369 -0.00001 0.00000 0.00037 0.00016 1.11385 D4 -0.92265 0.00014 0.00000 0.00215 0.00212 -0.92053 D5 1.49664 -0.00004 0.00000 0.00232 0.00228 1.49892 D6 -3.06872 -0.00000 0.00000 0.00172 0.00157 -3.06715 D7 1.05251 0.00006 0.00000 0.00116 0.00115 1.05366 D8 -2.81138 -0.00013 0.00000 0.00133 0.00131 -2.81007 D9 -1.09355 -0.00009 0.00000 0.00073 0.00060 -1.09295 D10 0.91812 -0.00004 0.00000 0.03651 0.03639 0.95451 D11 3.04135 -0.00008 0.00000 0.03674 0.03666 3.07801 D12 -1.10526 -0.00001 0.00000 0.03749 0.03736 -1.06790 D13 -1.12783 0.00016 0.00000 0.03624 0.03619 -1.09164 D14 0.99540 0.00012 0.00000 0.03648 0.03646 1.03186 D15 3.13197 0.00019 0.00000 0.03722 0.03717 -3.11405 D16 3.11615 0.00004 0.00000 0.03554 0.03544 -3.13160 D17 -1.04381 -0.00000 0.00000 0.03577 0.03571 -1.00809 D18 1.09277 0.00007 0.00000 0.03651 0.03642 1.12918 D19 -3.13630 -0.00027 0.00000 -0.00213 -0.00217 -3.13847 D20 -0.88693 -0.00018 0.00000 -0.00018 -0.00022 -0.88715 D21 1.07703 -0.00027 0.00000 -0.00197 -0.00201 1.07502 D22 0.73633 -0.00008 0.00000 -0.00229 -0.00230 0.73403 D23 2.98571 0.00001 0.00000 -0.00034 -0.00036 2.98535 D24 -1.33352 -0.00008 0.00000 -0.00213 -0.00214 -1.33567 D25 -1.05141 -0.00012 0.00000 -0.00216 -0.00210 -1.05351 D26 1.19796 -0.00003 0.00000 -0.00021 -0.00015 1.19781 D27 -3.12127 -0.00012 0.00000 -0.00199 -0.00194 -3.12321 D28 -0.51528 -0.00007 0.00000 -0.01407 -0.01407 -0.52935 D29 -2.73440 -0.00024 0.00000 -0.01449 -0.01452 -2.74892 D30 1.49391 -0.00016 0.00000 -0.01436 -0.01440 1.47951 D31 1.68570 -0.00056 0.00000 -0.04971 -0.04970 1.63600 D32 -0.48291 -0.00033 0.00000 -0.05428 -0.05426 -0.53717 D33 -2.54351 -0.00040 0.00000 -0.04898 -0.04900 -2.59251 D34 -0.99345 0.00003 0.00000 0.00172 0.00164 -0.99181 D35 1.02637 0.00005 0.00000 0.00213 0.00206 1.02844 D36 -3.12656 0.00008 0.00000 0.00097 0.00089 -3.12566 D37 1.12846 0.00000 0.00000 0.00198 0.00195 1.13041 D38 -3.13490 0.00002 0.00000 0.00239 0.00237 -3.13253 D39 -1.00465 0.00006 0.00000 0.00123 0.00120 -1.00345 D40 -3.12271 -0.00010 0.00000 0.00148 0.00158 -3.12113 D41 -1.10288 -0.00008 0.00000 0.00190 0.00200 -1.10089 D42 1.02737 -0.00004 0.00000 0.00073 0.00083 1.02820 D43 0.44507 0.00001 0.00000 -0.03834 -0.03860 0.40647 D44 -1.60775 0.00006 0.00000 -0.03740 -0.03755 -1.64530 D45 2.61306 0.00020 0.00000 -0.03687 -0.03703 2.57603 D46 1.05976 -0.00015 0.00000 -0.03762 -0.03762 1.02214 D47 -3.09032 -0.00017 0.00000 -0.03761 -0.03761 -3.12793 D48 -0.95710 -0.00012 0.00000 -0.03714 -0.03714 -0.99424 D49 -1.07655 -0.00010 0.00000 -0.03839 -0.03839 -1.11494 D50 1.05655 -0.00011 0.00000 -0.03839 -0.03839 1.01817 D51 -3.09341 -0.00007 0.00000 -0.03791 -0.03791 -3.13133 D52 -3.09180 -0.00012 0.00000 -0.03877 -0.03877 -3.13056 D53 -0.95869 -0.00014 0.00000 -0.03876 -0.03876 -0.99745 D54 1.17453 -0.00009 0.00000 -0.03829 -0.03829 1.13624 D55 -0.99834 -0.00009 0.00000 -0.04054 -0.04054 -1.03888 D56 1.09048 -0.00009 0.00000 -0.04036 -0.04036 1.05012 D57 -3.09515 -0.00008 0.00000 -0.04086 -0.04086 -3.13601 D58 1.13221 -0.00010 0.00000 -0.04049 -0.04049 1.09171 D59 -3.06216 -0.00009 0.00000 -0.04031 -0.04031 -3.10247 D60 -0.96460 -0.00008 0.00000 -0.04082 -0.04082 -1.00542 D61 -3.12878 -0.00012 0.00000 -0.04080 -0.04080 3.11360 D62 -1.03997 -0.00012 0.00000 -0.04062 -0.04062 -1.08059 D63 1.05759 -0.00011 0.00000 -0.04113 -0.04113 1.01646 D64 0.05098 -0.00001 0.00000 0.03443 0.03463 0.08561 D65 1.11680 -0.00011 0.00000 0.03462 0.03462 1.15142 D66 -3.09066 0.00031 0.00000 0.03677 0.03676 -3.05389 D67 -1.00498 -0.00001 0.00000 0.03584 0.03584 -0.96914 D68 3.11966 0.00003 0.00000 -0.03255 -0.03255 3.08711 D69 -1.05331 -0.00005 0.00000 -0.03303 -0.03303 -1.08634 D70 1.01389 -0.00016 0.00000 -0.03475 -0.03475 0.97914 D71 1.04247 -0.00024 0.00000 -0.03417 -0.03417 1.00830 D72 -3.13051 -0.00032 0.00000 -0.03465 -0.03465 3.11803 D73 -1.06331 -0.00043 0.00000 -0.03637 -0.03637 -1.09968 D74 -1.01257 0.00004 0.00000 -0.03159 -0.03159 -1.04416 D75 1.09764 -0.00004 0.00000 -0.03207 -0.03207 1.06557 D76 -3.11834 -0.00015 0.00000 -0.03379 -0.03379 3.13105 D77 1.05817 -0.00007 0.00000 -0.02313 -0.02313 1.03504 D78 -3.11277 -0.00014 0.00000 -0.02491 -0.02491 -3.13769 D79 -1.00388 -0.00008 0.00000 -0.02392 -0.02392 -1.02780 D80 -3.11793 0.00003 0.00000 -0.02372 -0.02371 3.14154 D81 -1.00568 -0.00003 0.00000 -0.02550 -0.02550 -1.03118 D82 1.10321 0.00002 0.00000 -0.02450 -0.02450 1.07870 D83 -1.06084 -0.00006 0.00000 -0.02534 -0.02534 -1.08618 D84 1.05140 -0.00012 0.00000 -0.02712 -0.02712 1.02428 D85 -3.12289 -0.00007 0.00000 -0.02613 -0.02613 3.13417 D86 -0.98470 -0.00003 0.00000 -0.00678 -0.00678 -0.99148 D87 1.08394 -0.00002 0.00000 -0.00519 -0.00519 1.07875 D88 -3.09137 -0.00003 0.00000 -0.00626 -0.00626 -3.09763 D89 -3.13098 0.00011 0.00000 -0.00494 -0.00494 -3.13593 D90 -1.06234 0.00012 0.00000 -0.00336 -0.00336 -1.06570 D91 1.04553 0.00011 0.00000 -0.00443 -0.00443 1.04110 D92 1.09989 -0.00007 0.00000 -0.00540 -0.00540 1.09449 D93 -3.11465 -0.00006 0.00000 -0.00382 -0.00382 -3.11847 D94 -1.00678 -0.00006 0.00000 -0.00488 -0.00488 -1.01167 Item Value Threshold Converged? Maximum Force 0.000765 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.111234 0.001800 NO RMS Displacement 0.031674 0.001200 NO Predicted change in Energy=-1.303136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049393 -0.305494 0.191176 2 6 0 0.175678 -0.095043 1.683406 3 6 0 1.494950 0.145963 2.210463 4 1 0 1.530901 0.288344 3.294111 5 1 0 2.243898 -0.587259 1.889609 6 1 0 -0.611083 0.526882 2.107743 7 6 0 -1.374250 -0.398526 -0.365059 8 1 0 -1.939043 0.495258 -0.059754 9 6 0 -1.412775 -0.522488 -1.893339 10 1 0 -0.884476 0.330508 -2.345172 11 1 0 -0.856072 -1.421198 -2.199185 12 6 0 -2.835438 -0.594042 -2.462890 13 1 0 -3.388727 0.308882 -2.167229 14 6 0 -2.870385 -0.736986 -3.988067 15 1 0 -2.371838 0.109763 -4.476314 16 1 0 -2.359068 -1.652348 -4.311420 17 1 0 -3.899483 -0.779633 -4.363723 18 1 0 -3.366119 -1.440072 -2.003248 19 1 0 -1.881347 -1.257092 0.091248 20 1 0 0.558758 0.571957 -0.240464 21 1 0 0.639799 -1.181536 -0.107383 22 1 0 1.858782 1.222758 1.642753 23 8 0 2.335511 2.287413 0.830710 24 6 0 2.134411 3.542218 1.386834 25 6 0 2.980061 3.722518 2.675970 26 1 0 2.887969 4.726446 3.115156 27 1 0 2.673612 2.992356 3.435727 28 1 0 4.038807 3.543656 2.449457 29 6 0 2.576530 4.612589 0.357897 30 1 0 1.991764 4.505676 -0.564668 31 1 0 2.450859 5.640273 0.728217 32 1 0 3.633509 4.466660 0.101142 33 6 0 0.641036 3.784743 1.734629 34 1 0 0.025433 3.655822 0.835252 35 1 0 0.298846 3.057075 2.481110 36 1 0 0.453551 4.791019 2.136149 37 35 0 -0.757350 -2.040130 2.616972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512279 0.000000 3 C 2.524078 1.440955 0.000000 4 H 3.489372 2.139622 1.093553 0.000000 5 H 2.789251 2.135961 1.096123 1.802130 0.000000 6 H 2.191416 1.088965 2.142668 2.460176 3.072427 7 C 1.531277 2.586617 3.893852 4.722416 4.267334 8 H 2.158250 2.803410 4.131367 4.830293 4.740132 9 C 2.555430 3.936877 5.073744 6.019328 5.261762 10 H 2.776629 4.187417 5.142911 6.134927 5.344379 11 H 2.788994 4.230568 5.237202 6.228681 5.198413 12 C 3.930595 5.148552 6.414054 7.279188 6.689091 13 H 4.214286 5.262655 6.560567 7.350469 6.999105 14 C 5.116381 6.469637 7.632661 8.570457 7.792649 15 H 5.274492 6.668878 7.724399 8.697285 7.894038 16 H 5.280916 6.692390 7.786035 8.760265 7.795798 17 H 6.046944 7.324164 8.554330 9.448389 8.768255 18 H 4.215268 5.286289 6.625772 7.418236 6.881418 19 H 2.154828 2.848979 4.225993 4.928503 4.549772 20 H 1.102582 2.071936 2.658001 3.676781 2.953082 21 H 1.097801 2.145415 2.804630 3.811138 2.629501 22 H 2.777863 2.138011 1.270494 1.925518 1.866927 23 O 3.515467 3.326870 2.682548 3.272921 3.064865 24 C 4.536716 4.141770 3.552720 3.819637 4.161413 25 C 5.566677 4.839785 3.900512 3.778321 4.442351 26 H 6.475152 5.714296 4.872350 4.644395 5.491107 27 H 5.318783 4.340775 3.315489 2.938966 3.922854 28 H 5.985918 5.361970 4.251193 4.195245 4.538677 29 C 5.531886 5.448198 4.955054 5.330458 5.430949 30 H 5.243230 5.433104 5.191846 5.734845 5.659066 31 H 6.434873 6.243611 5.770464 6.006103 6.338282 32 H 5.968873 5.938795 5.262232 5.663420 5.538207 33 C 4.411612 3.907930 3.767798 3.930476 4.659140 34 H 4.013407 3.848496 4.045960 4.433094 4.902754 35 H 4.075892 3.253820 3.158874 3.137642 4.173041 36 H 5.469982 4.914854 4.760943 4.772383 5.673799 37 Br 3.089381 2.350627 3.164981 3.334126 3.412825 6 7 8 9 10 6 H 0.000000 7 C 2.748372 0.000000 8 H 2.542149 1.100478 0.000000 9 C 4.213377 1.533783 2.162128 0.000000 10 H 4.465619 2.166152 2.522377 1.100389 0.000000 11 H 4.733356 2.162957 3.069657 1.100517 1.758008 12 C 5.205277 2.564019 2.786604 1.534105 2.162152 13 H 5.102766 2.793987 2.564717 2.161153 2.510658 14 C 6.622741 3.934357 4.221074 2.560961 2.789710 15 H 6.828180 4.260981 4.454427 2.826890 2.608207 16 H 7.000725 4.256255 4.781767 2.831814 3.157891 17 H 7.375664 4.744614 4.898247 3.514632 3.794368 18 H 5.325352 2.781371 3.091798 2.160924 3.067640 19 H 2.976976 1.096586 1.759790 2.167438 3.074145 20 H 2.623859 2.166536 2.505504 2.795845 2.563399 21 H 3.064340 2.176210 3.076415 2.799471 3.101191 22 H 2.607814 4.136710 4.225075 5.123760 4.921902 23 O 3.662335 4.733546 4.719805 5.419007 4.927882 24 C 4.141219 5.559613 5.288630 6.313787 5.775520 25 C 4.840587 6.722416 6.488218 7.628609 7.186949 26 H 5.558289 7.519557 7.161218 8.434022 7.960577 27 H 4.316401 6.506092 6.303211 7.579685 7.291379 28 H 5.553302 7.263847 7.164046 8.069272 7.586270 29 C 5.469537 6.422040 6.125132 6.881252 6.133625 30 H 5.454117 5.951562 5.638230 6.216003 5.373544 31 H 6.117625 7.231445 6.809061 7.731743 6.983106 32 H 6.129017 6.997501 6.844798 7.371196 6.595786 33 C 3.510081 5.096057 4.549431 5.994375 5.559109 34 H 3.437244 4.453941 3.827449 5.193450 4.690495 35 H 2.714635 4.779236 4.245826 5.905821 5.668104 36 H 4.395124 6.043862 5.385170 6.924832 6.462871 37 Br 2.621118 3.459470 3.871621 4.803719 5.500813 11 12 13 14 15 11 H 0.000000 12 C 2.161392 0.000000 13 H 3.067335 1.099462 0.000000 14 C 2.779515 1.532259 2.162861 0.000000 15 H 3.134758 2.182692 2.530925 1.097232 0.000000 16 H 2.602685 2.182659 3.082884 1.097219 1.769855 17 H 3.789352 2.186276 2.504061 1.096348 1.771271 18 H 2.517754 1.099390 1.756770 2.163236 3.083284 19 H 2.514797 2.805984 3.134516 4.229600 4.792859 20 H 3.132251 4.221291 4.400486 5.245653 5.171503 21 H 2.582769 4.239201 4.763752 5.251544 5.461224 22 H 5.396427 6.495596 6.548854 7.609977 7.521960 23 O 5.755020 6.774164 6.757894 7.711611 7.420633 24 C 6.814544 7.525186 7.320580 8.499949 8.152579 25 C 8.058589 8.880349 8.698905 9.925940 9.635870 26 H 8.947267 9.601020 9.317477 10.651925 10.325200 27 H 7.980623 8.832076 8.680213 9.987823 9.816634 28 H 8.379706 9.407813 9.324474 10.368343 10.042624 29 C 7.397838 8.022172 7.777046 8.784887 8.254174 30 H 6.775666 7.274081 7.009349 7.927525 7.325712 31 H 8.328856 8.774667 8.420695 9.551356 8.996226 32 H 7.753368 8.604199 8.470208 9.279019 8.717789 33 C 6.694627 6.991337 6.598871 8.094773 7.820403 34 H 5.980049 6.092919 5.645652 7.137711 6.821596 35 H 6.579811 6.899096 6.538946 8.141816 8.014047 36 H 7.687774 7.808168 7.305595 8.894571 8.580306 37 Br 4.856767 5.675792 5.943954 7.056177 7.585731 16 17 18 19 20 16 H 0.000000 17 H 1.771227 0.000000 18 H 2.527226 2.508485 0.000000 19 H 4.446114 4.914021 2.573896 0.000000 20 H 5.480321 6.221252 4.749771 3.067502 0.000000 21 H 5.185440 6.235626 4.439427 2.530087 1.760402 22 H 7.842747 8.558326 6.905330 4.748199 2.379099 23 O 8.000143 8.675486 7.377943 5.558076 2.692035 24 C 8.924403 9.389099 8.159148 6.390480 3.735403 25 C 10.306265 10.823806 9.424511 7.423651 4.928928 26 H 11.107405 11.503045 10.165511 8.227583 5.826250 27 H 10.340185 10.874966 9.257819 7.070431 4.883167 28 H 10.660240 11.319307 9.974821 7.978506 5.308240 29 C 9.241866 9.659633 8.804816 7.375427 4.555891 30 H 8.419569 8.779186 8.131933 6.974290 4.199138 31 H 10.085418 10.366768 9.561873 8.169907 5.496018 32 H 9.634518 10.208065 9.397485 7.948275 4.973882 33 C 8.667023 8.867905 7.571506 5.872241 3.772235 34 H 7.768574 7.880835 6.747432 5.322225 3.309354 35 H 8.682259 8.899327 7.332514 5.392283 3.694635 36 H 9.539337 9.603614 8.399463 6.798016 4.843536 37 Br 7.121691 7.758347 5.339679 2.873290 4.089019 21 22 23 24 25 21 H 0.000000 22 H 3.213959 0.000000 23 O 3.973546 1.421328 0.000000 24 C 5.174979 2.349758 1.387174 0.000000 25 C 6.105214 2.928071 2.424862 1.552258 0.000000 26 H 7.095300 3.937388 3.387150 2.226509 1.099653 27 H 5.840497 2.647674 2.719811 2.188847 1.097396 28 H 6.357526 3.284790 2.664527 2.180801 1.097380 29 C 6.126933 3.695533 2.384971 1.549153 2.515656 30 H 5.863557 3.958274 2.643092 2.181045 3.477327 31 H 7.107408 4.549875 3.356409 2.221654 2.784166 32 H 6.395929 4.006135 2.639354 2.180571 2.758710 33 C 5.296880 2.838153 2.435223 1.552400 2.522109 34 H 4.966492 3.151670 2.684963 2.182874 3.481741 35 H 4.978189 2.549698 2.732070 2.191370 2.769422 36 H 6.382753 3.866600 3.393227 2.224020 2.795774 37 Br 3.179829 4.294146 5.611073 6.406101 6.868757 26 27 28 29 30 26 H 0.000000 27 H 1.776453 0.000000 28 H 1.779488 1.772123 0.000000 29 C 2.777127 3.479600 2.766857 0.000000 30 H 3.793814 4.331075 3.768397 1.097500 0.000000 31 H 2.592995 3.793639 3.143255 1.099574 1.780345 32 H 3.115702 3.770203 2.555541 1.097462 1.772047 33 C 2.800244 2.766401 3.480510 2.515324 2.762422 34 H 3.812914 3.770346 4.327287 2.766111 2.559001 35 H 3.145214 2.560272 3.771614 3.480733 3.773749 36 H 2.624693 3.138911 3.808955 2.775078 3.121206 37 Br 7.702148 6.145549 7.362733 7.776685 7.779976 31 32 33 34 35 31 H 0.000000 32 H 1.780239 0.000000 33 C 2.780524 3.476806 0.000000 34 H 3.135633 3.770224 1.097482 0.000000 35 H 3.791663 4.332569 1.097192 1.772597 0.000000 36 H 2.587033 3.789273 1.099528 1.778845 1.774682 37 Br 8.535138 8.243018 6.055010 6.019230 5.207254 36 37 36 H 0.000000 37 Br 6.954284 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.746000 0.149378 -0.611045 2 6 0 0.005647 -1.026340 -0.028204 3 6 0 1.165826 -1.493247 -0.743979 4 1 0 1.670288 -2.346408 -0.281926 5 1 0 0.987764 -1.677391 -1.809751 6 1 0 0.117983 -0.983378 1.054099 7 6 0 -1.874814 0.728367 0.246486 8 1 0 -1.475945 0.988388 1.238627 9 6 0 -2.524225 1.969745 -0.377803 10 1 0 -1.755158 2.735604 -0.559056 11 1 0 -2.931712 1.708526 -1.366164 12 6 0 -3.641861 2.570996 0.484093 13 1 0 -3.232882 2.842683 1.467831 14 6 0 -4.301493 3.799598 -0.150919 15 1 0 -3.567801 4.596448 -0.325971 16 1 0 -4.754618 3.549615 -1.118430 17 1 0 -5.090683 4.208271 0.491066 18 1 0 -4.404677 1.802325 0.673606 19 1 0 -2.633355 -0.046444 0.410144 20 1 0 0.036027 0.912648 -0.757808 21 1 0 -1.114287 -0.110031 -1.612164 22 1 0 1.953052 -0.496090 -0.733572 23 8 0 2.714410 0.690657 -0.912846 24 6 0 3.679657 0.883450 0.064590 25 6 0 4.776458 -0.212337 -0.011449 26 1 0 5.588593 -0.060603 0.714258 27 1 0 4.338170 -1.201102 0.174362 28 1 0 5.214324 -0.225401 -1.017603 29 6 0 4.347675 2.261484 -0.169182 30 1 0 3.590911 3.054841 -0.120186 31 1 0 5.132014 2.487656 0.567515 32 1 0 4.797233 2.291269 -1.169898 33 6 0 3.065059 0.872777 1.490108 34 1 0 2.282033 1.638412 1.561793 35 1 0 2.602108 -0.099558 1.700036 36 1 0 3.807518 1.068051 2.277244 37 35 0 -1.616679 -2.719623 0.133959 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4221153 0.2517621 0.1669351 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.6186841955 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001134 0.000729 0.000854 Ang= 0.18 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21772908. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1796 930. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2296 223. Error on total polarization charges = 0.01067 SCF Done: E(RB3LYP) = -3080.64495816 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0068 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 -0.000015754 -0.000022368 -0.000005569 2 6 -0.000008744 -0.000067807 -0.000007075 3 6 0.000027490 -0.000023549 0.000009124 4 1 -0.000011449 -0.000012605 0.000004508 5 1 0.000016753 0.000011153 -0.000001223 6 1 0.000014679 -0.000004283 -0.000004777 7 6 0.000010957 -0.000005543 0.000007149 8 1 0.000033292 0.000014850 -0.000002233 9 6 0.000008502 -0.000028424 0.000001813 10 1 -0.000021343 0.000008850 -0.000014276 11 1 0.000029420 0.000014029 0.000006139 12 6 -0.000000821 -0.000021550 -0.000003770 13 1 0.000001469 -0.000006649 0.000014721 14 6 -0.000000994 0.000013622 -0.000002253 15 1 -0.000009322 0.000009987 -0.000001447 16 1 0.000013738 0.000008824 -0.000005584 17 1 0.000001222 -0.000010353 -0.000000099 18 1 0.000003172 -0.000008748 -0.000017226 19 1 -0.000024624 -0.000002818 0.000021200 20 1 0.000045553 0.000020542 0.000081463 21 1 0.000016752 0.000014798 -0.000015730 22 1 -0.000031031 0.000019178 0.000034944 23 8 0.000142893 0.000009283 0.000004492 24 6 -0.000031323 0.000043290 -0.000024363 25 6 -0.000115685 0.000030463 -0.000017938 26 1 -0.000019523 -0.000008511 0.000027728 27 1 0.000011877 0.000021530 0.000004126 28 1 0.000092687 -0.000139902 0.000059947 29 6 -0.000061600 0.000014046 0.000004408 30 1 -0.000031769 -0.000006429 -0.000033738 31 1 -0.000020384 -0.000005640 0.000000567 32 1 -0.000122123 0.000073522 -0.000053154 33 6 0.000049497 0.000019596 0.000027698 34 1 0.000045761 -0.000015860 -0.000017680 35 1 -0.000028344 0.000023617 -0.000025713 36 1 -0.000008202 -0.000006602 -0.000015685 37 35 -0.000002678 0.000026463 -0.000040494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142893 RMS 0.000035580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315224 RMS 0.000059808 Search for a saddle point. Step number 72 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 29 30 31 32 34 36 37 38 40 41 42 43 44 46 47 48 50 52 53 56 57 58 59 61 62 63 65 66 67 68 69 70 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03941 0.00045 0.00148 0.00217 0.00230 Eigenvalues --- 0.00287 0.00317 0.00409 0.00544 0.00563 Eigenvalues --- 0.00787 0.01200 0.01434 0.01684 0.02558 Eigenvalues --- 0.02957 0.03380 0.03537 0.03732 0.04011 Eigenvalues --- 0.04195 0.04258 0.04342 0.04366 0.04452 Eigenvalues --- 0.04523 0.04561 0.04588 0.04702 0.04718 Eigenvalues --- 0.04737 0.04829 0.04905 0.04906 0.04939 Eigenvalues --- 0.05423 0.05656 0.05913 0.06310 0.06811 Eigenvalues --- 0.06944 0.07105 0.07312 0.07889 0.08197 Eigenvalues --- 0.08711 0.09577 0.10232 0.10365 0.10956 Eigenvalues --- 0.11446 0.11653 0.11953 0.11962 0.12224 Eigenvalues --- 0.12454 0.12855 0.13150 0.13464 0.13803 Eigenvalues --- 0.13988 0.14373 0.14477 0.14793 0.15158 Eigenvalues --- 0.17044 0.17596 0.17935 0.19328 0.20123 Eigenvalues --- 0.22438 0.24210 0.24467 0.24983 0.25984 Eigenvalues --- 0.27528 0.31655 0.32617 0.32749 0.32833 Eigenvalues --- 0.33024 0.33045 0.33105 0.33232 0.33324 Eigenvalues --- 0.33428 0.33757 0.33948 0.34017 0.34039 Eigenvalues --- 0.34181 0.34226 0.34251 0.34356 0.34683 Eigenvalues --- 0.34804 0.34816 0.35193 0.35241 0.35418 Eigenvalues --- 0.35498 0.36415 0.39042 0.39534 0.40707 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71804 0.44938 0.39518 0.11962 -0.11642 D26 D22 D2 A18 D8 1 0.08165 -0.08137 0.07333 -0.07211 0.07079 RFO step: Lambda0=2.656713679D-07 Lambda=-2.79356453D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06777751 RMS(Int)= 0.00106863 Iteration 2 RMS(Cart)= 0.00206660 RMS(Int)= 0.00002971 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00002970 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85779 -0.00009 0.00000 -0.00098 -0.00099 2.85681 R2 2.89369 0.00001 0.00000 -0.00010 -0.00012 2.89358 R3 2.08358 0.00000 0.00000 0.00003 0.00003 2.08361 R4 2.07454 -0.00000 0.00000 0.00011 0.00011 2.07465 R5 2.72301 -0.00002 0.00000 -0.00104 -0.00104 2.72197 R6 2.05785 -0.00001 0.00000 -0.00017 -0.00017 2.05767 R7 4.44204 -0.00003 0.00000 0.00444 0.00446 4.44650 R8 2.06651 0.00001 0.00000 -0.00001 -0.00001 2.06650 R9 2.07137 0.00000 0.00000 -0.00020 -0.00020 2.07117 R10 2.40089 0.00003 0.00000 0.00601 0.00601 2.40690 R11 2.07960 0.00000 0.00000 0.00010 0.00010 2.07970 R12 2.89843 0.00001 0.00000 0.00002 0.00002 2.89845 R13 2.07225 0.00001 0.00000 0.00017 0.00015 2.07240 R14 2.07943 0.00000 0.00000 0.00001 0.00001 2.07944 R15 2.07968 -0.00000 0.00000 0.00002 0.00002 2.07970 R16 2.89904 0.00002 0.00000 0.00011 0.00011 2.89914 R17 2.07768 0.00000 0.00000 0.00005 0.00005 2.07773 R18 2.89555 0.00000 0.00000 0.00006 0.00006 2.89561 R19 2.07755 -0.00000 0.00000 -0.00004 -0.00004 2.07751 R20 2.07347 0.00000 0.00000 0.00004 0.00004 2.07351 R21 2.07344 -0.00000 0.00000 -0.00003 -0.00003 2.07342 R22 2.07180 0.00000 0.00000 0.00001 0.00001 2.07181 R23 5.42973 -0.00002 0.00000 -0.00155 -0.00154 5.42819 R24 2.68592 0.00006 0.00000 -0.00623 -0.00623 2.67969 R25 2.62138 -0.00003 0.00000 0.00077 0.00077 2.62215 R26 2.93334 0.00004 0.00000 -0.00037 -0.00037 2.93298 R27 2.92747 0.00004 0.00000 0.00012 0.00012 2.92760 R28 2.93361 -0.00009 0.00000 -0.00040 -0.00040 2.93322 R29 2.07804 -0.00000 0.00000 0.00009 0.00009 2.07813 R30 2.07378 -0.00001 0.00000 0.00034 0.00034 2.07412 R31 2.07375 0.00011 0.00000 0.00061 0.00061 2.07436 R32 2.07398 0.00004 0.00000 0.00023 0.00023 2.07421 R33 2.07789 -0.00001 0.00000 -0.00016 -0.00016 2.07773 R34 2.07390 -0.00010 0.00000 -0.00068 -0.00068 2.07322 R35 2.07394 -0.00001 0.00000 0.00007 0.00007 2.07401 R36 2.07339 -0.00003 0.00000 -0.00062 -0.00062 2.07277 R37 2.07781 -0.00001 0.00000 -0.00036 -0.00036 2.07745 A1 2.03144 -0.00002 0.00000 0.00164 0.00153 2.03297 A2 1.81004 -0.00007 0.00000 -0.00429 -0.00425 1.80578 A3 1.91187 0.00003 0.00000 0.00103 0.00106 1.91293 A4 1.91309 0.00004 0.00000 0.00069 0.00074 1.91383 A5 1.93129 0.00003 0.00000 0.00094 0.00094 1.93223 A6 1.85473 -0.00000 0.00000 -0.00050 -0.00051 1.85422 A7 2.04952 -0.00006 0.00000 -0.00005 -0.00003 2.04949 A8 1.98630 0.00000 0.00000 -0.00116 -0.00117 1.98513 A9 1.81686 0.00002 0.00000 0.00130 0.00124 1.81810 A10 2.00802 -0.00001 0.00000 -0.00132 -0.00133 2.00669 A11 1.93536 0.00009 0.00000 0.00303 0.00308 1.93844 A12 1.60185 -0.00001 0.00000 -0.00120 -0.00122 1.60064 A13 1.99800 -0.00001 0.00000 0.00019 0.00019 1.99820 A14 1.98955 0.00014 0.00000 0.00276 0.00275 1.99230 A15 1.81368 -0.00032 0.00000 -0.00659 -0.00658 1.80710 A16 1.93339 -0.00004 0.00000 0.00119 0.00118 1.93457 A17 1.89973 0.00018 0.00000 0.00288 0.00288 1.90260 A18 1.81365 0.00004 0.00000 -0.00104 -0.00103 1.81262 A19 1.90396 -0.00001 0.00000 -0.00074 -0.00073 1.90323 A20 1.97165 0.00000 0.00000 -0.00050 -0.00044 1.97122 A21 1.90323 0.00001 0.00000 0.00086 0.00072 1.90394 A22 1.90624 -0.00002 0.00000 -0.00053 -0.00056 1.90567 A23 1.85784 -0.00001 0.00000 -0.00101 -0.00098 1.85686 A24 1.91743 0.00003 0.00000 0.00187 0.00193 1.91936 A25 1.91180 -0.00001 0.00000 -0.00089 -0.00089 1.91091 A26 1.90732 0.00001 0.00000 0.00077 0.00077 1.90809 A27 1.97903 -0.00001 0.00000 0.00044 0.00044 1.97947 A28 1.85048 -0.00000 0.00000 -0.00030 -0.00030 1.85018 A29 1.90598 -0.00001 0.00000 -0.00050 -0.00050 1.90547 A30 1.90482 0.00002 0.00000 0.00044 0.00044 1.90525 A31 1.90555 -0.00000 0.00000 0.00001 0.00001 1.90556 A32 1.97691 0.00002 0.00000 -0.00012 -0.00012 1.97679 A33 1.90531 -0.00000 0.00000 0.00028 0.00028 1.90560 A34 1.91007 -0.00001 0.00000 -0.00012 -0.00012 1.90996 A35 1.85109 0.00000 0.00000 -0.00011 -0.00011 1.85098 A36 1.91066 0.00000 0.00000 0.00006 0.00006 1.91072 A37 1.93967 -0.00000 0.00000 -0.00029 -0.00029 1.93939 A38 1.93964 0.00001 0.00000 0.00027 0.00027 1.93991 A39 1.94561 -0.00000 0.00000 0.00009 0.00009 1.94570 A40 1.87646 -0.00000 0.00000 -0.00006 -0.00006 1.87640 A41 1.87973 -0.00000 0.00000 -0.00007 -0.00007 1.87966 A42 1.87968 0.00000 0.00000 0.00005 0.00005 1.87973 A43 1.98041 -0.00002 0.00000 -0.00716 -0.00742 1.97299 A44 1.98221 0.00003 0.00000 0.00146 0.00146 1.98367 A45 1.93803 -0.00011 0.00000 -0.00517 -0.00517 1.93286 A46 1.89374 0.00003 0.00000 0.00134 0.00135 1.89508 A47 1.95044 0.00007 0.00000 0.00391 0.00391 1.95435 A48 1.89217 0.00021 0.00000 0.00578 0.00579 1.89796 A49 1.89638 0.00002 0.00000 -0.00046 -0.00045 1.89593 A50 1.89168 -0.00021 0.00000 -0.00533 -0.00533 1.88635 A51 1.97371 0.00002 0.00000 0.00263 0.00262 1.97634 A52 1.92363 -0.00001 0.00000 -0.00289 -0.00289 1.92074 A53 1.91267 0.00008 0.00000 0.00171 0.00170 1.91437 A54 1.88341 -0.00002 0.00000 -0.00082 -0.00082 1.88259 A55 1.88813 0.00001 0.00000 0.00185 0.00184 1.88997 A56 1.87956 -0.00008 0.00000 -0.00269 -0.00269 1.87686 A57 1.91660 -0.00003 0.00000 -0.00094 -0.00094 1.91566 A58 1.97084 -0.00002 0.00000 -0.00120 -0.00120 1.96964 A59 1.91599 0.00013 0.00000 0.00390 0.00390 1.91989 A60 1.88941 0.00001 0.00000 -0.00065 -0.00066 1.88876 A61 1.87921 -0.00005 0.00000 -0.00078 -0.00078 1.87843 A62 1.88930 -0.00004 0.00000 -0.00037 -0.00037 1.88892 A63 1.91521 -0.00010 0.00000 -0.00022 -0.00022 1.91499 A64 1.92712 0.00007 0.00000 0.00298 0.00298 1.93010 A65 1.97015 0.00000 0.00000 -0.00238 -0.00238 1.96777 A66 1.88042 0.00001 0.00000 0.00026 0.00025 1.88067 A67 1.88717 0.00003 0.00000 -0.00062 -0.00062 1.88655 A68 1.88109 -0.00001 0.00000 0.00002 0.00002 1.88111 A69 1.13807 -0.00001 0.00000 0.00497 0.00485 1.14292 A70 3.07777 -0.00030 0.00000 -0.00680 -0.00680 3.07097 A71 3.30314 0.00014 0.00000 0.00225 0.00225 3.30539 D1 -3.02272 0.00010 0.00000 -0.00929 -0.00933 -3.03205 D2 -0.60327 0.00002 0.00000 -0.01308 -0.01311 -0.61637 D3 1.11385 0.00001 0.00000 -0.01419 -0.01427 1.09958 D4 -0.92053 0.00009 0.00000 -0.01057 -0.01058 -0.93111 D5 1.49892 -0.00000 0.00000 -0.01436 -0.01435 1.48456 D6 -3.06715 -0.00000 0.00000 -0.01547 -0.01552 -3.08267 D7 1.05366 0.00006 0.00000 -0.01281 -0.01280 1.04086 D8 -2.81007 -0.00003 0.00000 -0.01660 -0.01658 -2.82665 D9 -1.09295 -0.00003 0.00000 -0.01771 -0.01775 -1.11070 D10 0.95451 -0.00004 0.00000 -0.02205 -0.02206 0.93245 D11 3.07801 -0.00007 0.00000 -0.02360 -0.02359 3.05443 D12 -1.06790 -0.00002 0.00000 -0.02092 -0.02089 -1.08879 D13 -1.09164 0.00004 0.00000 -0.01809 -0.01810 -1.10975 D14 1.03186 0.00001 0.00000 -0.01963 -0.01963 1.01223 D15 -3.11405 0.00005 0.00000 -0.01695 -0.01693 -3.13098 D16 -3.13160 0.00001 0.00000 -0.01845 -0.01848 3.13311 D17 -1.00809 -0.00002 0.00000 -0.01999 -0.02001 -1.02810 D18 1.12918 0.00002 0.00000 -0.01731 -0.01731 1.11187 D19 -3.13847 -0.00010 0.00000 -0.01012 -0.01012 3.13460 D20 -0.88715 -0.00004 0.00000 -0.00561 -0.00560 -0.89275 D21 1.07502 -0.00011 0.00000 -0.00944 -0.00943 1.06558 D22 0.73403 -0.00002 0.00000 -0.00636 -0.00636 0.72767 D23 2.98535 0.00005 0.00000 -0.00185 -0.00185 2.98350 D24 -1.33567 -0.00003 0.00000 -0.00567 -0.00568 -1.34135 D25 -1.05351 -0.00005 0.00000 -0.00596 -0.00597 -1.05948 D26 1.19781 0.00002 0.00000 -0.00145 -0.00145 1.19636 D27 -3.12321 -0.00006 0.00000 -0.00527 -0.00528 -3.12849 D28 -0.52935 -0.00002 0.00000 0.01698 0.01700 -0.51235 D29 -2.74892 -0.00001 0.00000 0.01435 0.01434 -2.73459 D30 1.47951 -0.00001 0.00000 0.01562 0.01561 1.49512 D31 1.63600 -0.00013 0.00000 -0.00404 -0.00406 1.63194 D32 -0.53717 -0.00002 0.00000 -0.00143 -0.00142 -0.53859 D33 -2.59251 -0.00013 0.00000 -0.00467 -0.00466 -2.59717 D34 -0.99181 -0.00000 0.00000 -0.00432 -0.00436 -0.99617 D35 1.02844 0.00000 0.00000 -0.00475 -0.00479 1.02365 D36 -3.12566 0.00002 0.00000 -0.00332 -0.00337 -3.12903 D37 1.13041 -0.00003 0.00000 -0.00598 -0.00598 1.12443 D38 -3.13253 -0.00002 0.00000 -0.00641 -0.00641 -3.13894 D39 -1.00345 -0.00000 0.00000 -0.00498 -0.00498 -1.00843 D40 -3.12113 -0.00003 0.00000 -0.00643 -0.00638 -3.12752 D41 -1.10089 -0.00003 0.00000 -0.00686 -0.00681 -1.10770 D42 1.02820 -0.00001 0.00000 -0.00544 -0.00539 1.02281 D43 0.40647 0.00002 0.00000 0.03222 0.03219 0.43867 D44 -1.64530 0.00003 0.00000 0.03320 0.03321 -1.61209 D45 2.57603 0.00005 0.00000 0.03342 0.03342 2.60945 D46 1.02214 -0.00003 0.00000 -0.01189 -0.01189 1.01025 D47 -3.12793 -0.00004 0.00000 -0.01212 -0.01212 -3.14005 D48 -0.99424 -0.00003 0.00000 -0.01192 -0.01192 -1.00616 D49 -1.11494 -0.00001 0.00000 -0.01068 -0.01068 -1.12563 D50 1.01817 -0.00002 0.00000 -0.01091 -0.01091 1.00726 D51 -3.13133 -0.00001 0.00000 -0.01071 -0.01071 3.14115 D52 -3.13056 -0.00001 0.00000 -0.01028 -0.01028 -3.14085 D53 -0.99745 -0.00002 0.00000 -0.01051 -0.01051 -1.00796 D54 1.13624 -0.00001 0.00000 -0.01031 -0.01031 1.12593 D55 -1.03888 -0.00000 0.00000 0.01008 0.01008 -1.02879 D56 1.05012 -0.00000 0.00000 0.00999 0.00999 1.06011 D57 -3.13601 0.00000 0.00000 0.01030 0.01030 -3.12571 D58 1.09171 -0.00001 0.00000 0.00992 0.00992 1.10164 D59 -3.10247 -0.00001 0.00000 0.00983 0.00983 -3.09264 D60 -1.00542 -0.00000 0.00000 0.01015 0.01015 -0.99528 D61 3.11360 -0.00001 0.00000 0.00976 0.00976 3.12336 D62 -1.08059 -0.00001 0.00000 0.00967 0.00967 -1.07092 D63 1.01646 -0.00001 0.00000 0.00998 0.00998 1.02644 D64 0.08561 -0.00002 0.00000 -0.03282 -0.03272 0.05289 D65 1.15142 -0.00005 0.00000 0.06765 0.06765 1.21907 D66 -3.05389 0.00015 0.00000 0.07250 0.07250 -2.98140 D67 -0.96914 -0.00005 0.00000 0.06916 0.06916 -0.89998 D68 3.08711 0.00003 0.00000 -0.00568 -0.00568 3.08143 D69 -1.08634 0.00001 0.00000 -0.00701 -0.00701 -1.09335 D70 0.97914 -0.00005 0.00000 -0.01100 -0.01101 0.96813 D71 1.00830 -0.00007 0.00000 -0.00786 -0.00786 1.00044 D72 3.11803 -0.00009 0.00000 -0.00919 -0.00919 3.10884 D73 -1.09968 -0.00014 0.00000 -0.01318 -0.01318 -1.11286 D74 -1.04416 0.00006 0.00000 -0.00447 -0.00447 -1.04863 D75 1.06557 0.00003 0.00000 -0.00580 -0.00580 1.05977 D76 3.13105 -0.00002 0.00000 -0.00980 -0.00980 3.12126 D77 1.03504 0.00000 0.00000 0.00610 0.00610 1.04114 D78 -3.13769 -0.00003 0.00000 0.00380 0.00380 -3.13389 D79 -1.02780 0.00001 0.00000 0.00527 0.00527 -1.02253 D80 3.14154 0.00001 0.00000 0.00405 0.00405 -3.13759 D81 -1.03118 -0.00002 0.00000 0.00174 0.00175 -1.02943 D82 1.07870 0.00001 0.00000 0.00322 0.00323 1.08193 D83 -1.08618 0.00003 0.00000 0.00375 0.00375 -1.08243 D84 1.02428 -0.00000 0.00000 0.00145 0.00144 1.02573 D85 3.13417 0.00003 0.00000 0.00292 0.00292 3.13708 D86 -0.99148 -0.00001 0.00000 -0.01144 -0.01144 -1.00292 D87 1.07875 -0.00002 0.00000 -0.00944 -0.00944 1.06931 D88 -3.09763 0.00002 0.00000 -0.00891 -0.00891 -3.10654 D89 -3.13593 0.00007 0.00000 -0.00717 -0.00717 3.14009 D90 -1.06570 0.00006 0.00000 -0.00517 -0.00517 -1.07087 D91 1.04110 0.00010 0.00000 -0.00465 -0.00464 1.03646 D92 1.09449 -0.00007 0.00000 -0.01085 -0.01085 1.08363 D93 -3.11847 -0.00008 0.00000 -0.00885 -0.00885 -3.12732 D94 -1.01167 -0.00004 0.00000 -0.00832 -0.00833 -1.01999 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.271570 0.001800 NO RMS Displacement 0.068017 0.001200 NO Predicted change in Energy=-1.422156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042254 -0.309543 0.220549 2 6 0 0.148960 -0.095400 1.713253 3 6 0 1.462032 0.136507 2.258067 4 1 0 1.482769 0.292007 3.340301 5 1 0 2.210182 -0.605420 1.956291 6 1 0 -0.636968 0.537361 2.122609 7 6 0 -1.373023 -0.405781 -0.355947 8 1 0 -1.949657 0.477339 -0.041689 9 6 0 -1.389912 -0.500258 -1.886735 10 1 0 -0.868063 0.369234 -2.313959 11 1 0 -0.816079 -1.384336 -2.203418 12 6 0 -2.803709 -0.579545 -2.477109 13 1 0 -3.377024 0.303964 -2.161528 14 6 0 -2.816410 -0.675979 -4.006310 15 1 0 -2.318047 0.189304 -4.461157 16 1 0 -2.293182 -1.576878 -4.350506 17 1 0 -3.839807 -0.714867 -4.397632 18 1 0 -3.325025 -1.448464 -2.050701 19 1 0 -1.878865 -1.276363 0.078661 20 1 0 0.555946 0.569683 -0.202302 21 1 0 0.639983 -1.183433 -0.069841 22 1 0 1.841048 1.205212 1.678009 23 8 0 2.328883 2.248285 0.850464 24 6 0 2.127403 3.516515 1.376193 25 6 0 3.036002 3.749776 2.612696 26 1 0 2.953321 4.765313 3.026446 27 1 0 2.777629 3.039776 3.408825 28 1 0 4.084475 3.573388 2.339672 29 6 0 2.484731 4.563109 0.291281 30 1 0 1.848055 4.415625 -0.590576 31 1 0 2.356834 5.598534 0.638288 32 1 0 3.526945 4.433805 -0.026057 33 6 0 0.650457 3.743240 1.796338 34 1 0 -0.008680 3.584111 0.933341 35 1 0 0.357690 3.030286 2.576783 36 1 0 0.469077 4.756539 2.182176 37 35 0 -0.823619 -2.025717 2.643040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511757 0.000000 3 C 2.523135 1.440403 0.000000 4 H 3.488524 2.139256 1.093545 0.000000 5 H 2.792895 2.137247 1.096017 1.802772 0.000000 6 H 2.190074 1.088872 2.141223 2.456880 3.072438 7 C 1.531214 2.587346 3.894186 4.722786 4.269153 8 H 2.157698 2.795004 4.128519 4.822215 4.740101 9 C 2.555018 3.935982 5.071334 6.016800 5.266933 10 H 2.777255 4.179552 5.136820 6.123972 5.353558 11 H 2.787029 4.234734 5.235227 6.231183 5.202706 12 C 3.930619 5.148960 6.413359 7.278445 6.692893 13 H 4.212143 5.254141 6.555710 7.340835 7.000021 14 C 5.115913 6.468686 7.629391 8.566950 7.798988 15 H 5.266711 6.655113 7.709719 8.678681 7.894308 16 H 5.287243 6.702836 7.791698 8.769211 7.810232 17 H 6.046675 7.323724 8.551764 9.445593 8.774206 18 H 4.218327 5.297802 6.632762 7.430143 6.885146 19 H 2.155358 2.859832 4.231738 4.939500 4.549282 20 H 1.102597 2.068169 2.657451 3.672348 2.962581 21 H 1.097858 2.145774 2.799493 3.810023 2.627706 22 H 2.766647 2.134478 1.273676 1.930161 1.868713 23 O 3.488259 3.315016 2.681862 3.277533 3.062773 24 C 4.508001 4.132043 3.555963 3.830238 4.163377 25 C 5.582380 4.891767 3.957127 3.859807 4.481135 26 H 6.488569 5.763284 4.923433 4.719268 5.526505 27 H 5.372645 4.428791 3.388806 3.038353 3.964757 28 H 5.992277 5.416704 4.323889 4.305531 4.595910 29 C 5.451003 5.401809 4.950653 5.342543 5.437033 30 H 5.123090 5.342649 5.155059 5.708717 5.641681 31 H 6.359022 6.200899 5.766983 6.018646 6.344106 32 H 5.890945 5.911825 5.286573 5.715374 5.572912 33 C 4.390679 3.872151 3.725636 3.871379 4.622680 34 H 3.958687 3.764560 3.975407 4.342329 4.849943 35 H 4.099488 3.249487 3.113697 3.057276 4.127360 36 H 5.449343 4.885046 4.726141 4.722380 5.642080 37 Br 3.092484 2.352985 3.169798 3.343269 3.419477 6 7 8 9 10 6 H 0.000000 7 C 2.752187 0.000000 8 H 2.531984 1.100530 0.000000 9 C 4.209325 1.533794 2.161760 0.000000 10 H 4.445763 2.165512 2.518877 1.100392 0.000000 11 H 4.737036 2.163540 3.069837 1.100529 1.757819 12 C 5.205733 2.564446 2.788849 1.534161 2.161834 13 H 5.090797 2.789244 2.561475 2.161227 2.514435 14 C 6.617084 3.934656 4.218959 2.560932 2.784345 15 H 6.803907 4.254404 4.444139 2.822159 2.597170 16 H 7.008158 4.263175 4.785783 2.836402 3.156872 17 H 7.371553 4.745079 4.895739 3.514634 3.787906 18 H 5.346557 2.787417 3.104268 2.161167 3.067571 19 H 3.001604 1.096664 1.759252 2.168916 3.074791 20 H 2.613293 2.167039 2.512443 2.787194 2.554814 21 H 3.065710 2.176877 3.076555 2.808613 3.117859 22 H 2.604661 4.130682 4.225708 5.104423 4.896321 23 O 3.652655 4.712070 4.715729 5.373657 4.874923 24 C 4.132099 5.535133 5.279148 6.257209 5.700475 25 C 4.904132 6.746925 6.527741 7.608967 7.137347 26 H 5.619846 7.543079 7.199956 8.410068 7.902431 27 H 4.424466 6.578243 6.389003 7.612042 7.291990 28 H 5.617527 7.272168 7.187987 8.026582 7.513356 29 C 5.413448 6.323847 6.038889 6.737529 5.968006 30 H 5.345807 5.803133 5.498545 6.027467 5.169200 31 H 6.064778 7.138077 6.725688 7.590067 6.816253 32 H 6.094031 6.894933 6.756259 7.209894 6.408691 33 C 3.470097 5.093248 4.561254 5.977909 5.530312 34 H 3.330434 4.409414 3.790793 5.151961 4.649617 35 H 2.722186 4.837647 4.324094 5.953306 5.701143 36 H 4.362149 6.040277 5.395128 6.902593 6.422742 37 Br 2.622033 3.452530 3.839405 4.813167 5.505416 11 12 13 14 15 11 H 0.000000 12 C 2.161774 0.000000 13 H 3.067662 1.099487 0.000000 14 C 2.784513 1.532291 2.162821 0.000000 15 H 3.135225 2.182531 2.534339 1.097254 0.000000 16 H 2.613215 2.182871 3.082841 1.097205 1.769820 17 H 3.795484 2.186372 2.500469 1.096352 1.771246 18 H 2.514408 1.099370 1.756699 2.163291 3.083276 19 H 2.519733 2.805860 3.124158 4.233962 4.790721 20 H 3.115302 4.216960 4.401980 5.234017 5.151929 21 H 2.590875 4.244836 4.766955 5.263074 5.469736 22 H 5.369503 6.482603 6.540840 7.585663 7.484619 23 O 5.693235 6.738907 6.738684 7.655953 7.351646 24 C 6.745075 7.479406 7.289354 8.425534 8.056489 25 C 8.024499 8.874196 8.705960 9.881764 9.559404 26 H 8.909435 9.591664 9.321587 10.599863 10.236766 27 H 7.999048 8.882288 8.740323 10.004215 9.799374 28 H 8.320704 9.375250 9.307197 10.293241 9.934566 29 C 7.245065 7.878989 7.649625 8.603454 8.048759 30 H 6.583192 7.081641 6.831918 7.703824 7.085168 31 H 8.179434 8.631661 8.291476 9.365055 8.781722 32 H 7.579810 8.439106 8.323498 9.065895 8.476428 33 C 6.666393 6.991429 6.611650 8.075851 7.784518 34 H 5.930988 6.064602 5.628794 7.101540 6.779271 35 H 6.611879 6.969014 6.620613 8.194414 8.047568 36 H 7.654763 7.803452 7.313391 8.865891 8.530040 37 Br 4.888720 5.676980 5.918714 7.071553 7.590077 16 17 18 19 20 16 H 0.000000 17 H 1.771252 0.000000 18 H 2.523945 2.512221 0.000000 19 H 4.458642 4.919123 2.579764 0.000000 20 H 5.471092 6.210758 4.748835 3.068408 0.000000 21 H 5.204071 6.246427 4.440196 2.524932 1.760121 22 H 7.821438 8.536524 6.901710 4.749093 2.364520 23 O 7.940117 8.624125 7.351830 5.542921 2.658821 24 C 8.847559 9.319294 8.131641 6.380082 3.693906 25 C 10.259612 10.786774 9.446250 7.472571 4.918118 26 H 11.052991 11.458442 10.188527 8.278967 5.811672 27 H 10.355377 10.900852 9.337725 7.169517 4.906880 28 H 10.581032 11.250540 9.969707 8.012096 5.285300 29 C 9.059475 9.478540 8.682002 7.292846 4.462207 30 H 8.197379 8.553795 7.954890 6.836413 4.075730 31 H 9.899357 10.179288 9.443218 8.094352 5.407323 32 H 9.418229 9.994425 9.254716 7.863826 4.877431 33 C 8.645944 8.854516 7.586695 5.877439 3.751660 34 H 7.731352 7.847167 6.725286 5.277526 3.270362 35 H 8.731576 8.960336 7.418571 5.458023 3.717148 36 H 9.508848 9.581056 8.415136 6.806872 4.819029 37 Br 7.160361 7.770894 5.349903 2.872476 4.090877 21 22 23 24 25 21 H 0.000000 22 H 3.194239 0.000000 23 O 3.933960 1.418032 0.000000 24 C 5.137406 2.348449 1.387584 0.000000 25 C 6.105200 2.962492 2.420734 1.552064 0.000000 26 H 7.094090 3.966075 3.385299 2.228222 1.099700 27 H 5.874192 2.690451 2.715334 2.186702 1.097578 28 H 6.348041 3.328516 2.656264 2.182122 1.097702 29 C 6.046177 3.689555 2.386500 1.549218 2.520789 30 H 5.751527 3.931066 2.646725 2.180508 3.480736 31 H 7.031651 4.544044 3.357077 2.220799 2.788810 32 H 6.315840 4.021181 2.641995 2.183218 2.769826 33 C 5.268286 2.805903 2.438582 1.552191 2.521371 34 H 4.914938 3.104059 2.693604 2.182553 3.481058 35 H 4.983948 2.517746 2.734466 2.193108 2.773502 36 H 6.354845 3.840366 3.394653 2.222007 2.790703 37 Br 3.195512 4.297749 5.605239 6.405449 6.946504 26 27 28 29 30 26 H 0.000000 27 H 1.776108 0.000000 28 H 1.780970 1.770785 0.000000 29 C 2.782371 3.482156 2.781121 0.000000 30 H 3.798255 4.330390 3.781175 1.097624 0.000000 31 H 2.598721 3.794758 3.159219 1.099489 1.779954 32 H 3.123574 3.781957 2.578338 1.097102 1.771350 33 C 2.803744 2.760405 3.480882 2.510367 2.753852 34 H 3.814416 3.766674 4.328024 2.754592 2.541890 35 H 3.154333 2.559001 3.773607 3.478127 3.764640 36 H 2.623802 3.127515 3.807329 2.770516 3.115439 37 Br 7.780127 6.262159 7.451940 7.738772 7.686678 31 32 33 34 35 31 H 0.000000 32 H 1.779637 0.000000 33 C 2.773972 3.474505 0.000000 34 H 3.120996 3.760727 1.097518 0.000000 35 H 3.788171 4.334607 1.096864 1.772526 0.000000 36 H 2.579956 3.785631 1.099339 1.778321 1.774280 37 Br 8.500796 8.232674 6.014206 5.920927 5.192596 36 37 36 H 0.000000 37 Br 6.919715 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.733193 0.141341 -0.613608 2 6 0 0.000873 -1.044221 -0.029657 3 6 0 1.157251 -1.524822 -0.741396 4 1 0 1.655011 -2.378692 -0.273440 5 1 0 0.982289 -1.711459 -1.807138 6 1 0 0.112268 -1.001121 1.052645 7 6 0 -1.866473 0.727313 0.233110 8 1 0 -1.481840 0.957273 1.238267 9 6 0 -2.473636 1.996860 -0.376913 10 1 0 -1.683584 2.749254 -0.520382 11 1 0 -2.861502 1.768777 -1.381254 12 6 0 -3.598749 2.603121 0.471744 13 1 0 -3.211352 2.831815 1.474986 14 6 0 -4.204195 3.869910 -0.141930 15 1 0 -3.441056 4.646233 -0.279436 16 1 0 -4.644493 3.661991 -1.125173 17 1 0 -4.992991 4.287095 0.495052 18 1 0 -4.388350 1.851663 0.614770 19 1 0 -2.644958 -0.033545 0.366258 20 1 0 0.060312 0.895666 -0.744242 21 1 0 -1.090102 -0.106565 -1.621800 22 1 0 1.948868 -0.527068 -0.732414 23 8 0 2.703156 0.659787 -0.914733 24 6 0 3.664398 0.864560 0.064793 25 6 0 4.813734 -0.169985 -0.068040 26 1 0 5.629041 -0.007524 0.651835 27 1 0 4.425912 -1.185151 0.085944 28 1 0 5.234816 -0.126876 -1.080849 29 6 0 4.252355 2.287136 -0.110308 30 1 0 3.453021 3.033324 -0.015190 31 1 0 5.031079 2.521370 0.629692 32 1 0 4.687787 2.392574 -1.111765 33 6 0 3.068056 0.762373 1.494209 34 1 0 2.253226 1.488714 1.608349 35 1 0 2.651676 -0.237422 1.667838 36 1 0 3.811767 0.957384 2.279964 37 35 0 -1.645846 -2.716786 0.135809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4187915 0.2546554 0.1676416 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1106.4976224796 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002555 0.000142 0.003451 Ang= -0.49 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21805248. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 431. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1277 1263. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 431. Iteration 1 A^-1*A deviation from orthogonality is 4.70D-15 for 2017 1982. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -3080.64490465 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0068 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 0.000018636 -0.000078012 -0.000034056 2 6 -0.000002011 0.000119755 -0.000041464 3 6 -0.000117403 0.000178472 0.000013846 4 1 0.000082538 -0.000048281 -0.000031076 5 1 -0.000019773 -0.000001152 -0.000059395 6 1 -0.000074917 -0.000058790 0.000019459 7 6 0.000002762 0.000026536 0.000093763 8 1 0.000006459 0.000025991 -0.000054279 9 6 -0.000004072 -0.000029020 0.000006203 10 1 -0.000012833 0.000007492 -0.000001288 11 1 -0.000002286 -0.000001511 -0.000000875 12 6 0.000009592 -0.000033931 -0.000012798 13 1 0.000057512 0.000026575 -0.000006309 14 6 0.000007254 -0.000009351 0.000003760 15 1 -0.000046447 0.000020036 -0.000000642 16 1 0.000047581 0.000021117 -0.000002352 17 1 0.000002010 -0.000062989 0.000008619 18 1 -0.000037658 0.000013141 0.000008015 19 1 0.000000180 0.000058051 -0.000098862 20 1 0.000075228 0.000023104 -0.000059837 21 1 -0.000054755 -0.000037732 -0.000030663 22 1 0.000260726 -0.000007194 0.000015092 23 8 -0.000552435 -0.000094772 -0.000187561 24 6 0.000054887 -0.000000185 0.000142014 25 6 0.000106528 0.000022237 0.000121818 26 1 0.000025499 0.000030837 -0.000089861 27 1 -0.000000225 -0.000012251 -0.000011930 28 1 -0.000200636 0.000120358 -0.000102940 29 6 0.000174166 0.000104363 0.000034231 30 1 0.000076425 0.000043150 0.000099567 31 1 0.000007683 0.000025715 0.000023377 32 1 0.000257705 -0.000104808 0.000129979 33 6 -0.000107243 -0.000097842 -0.000102576 34 1 -0.000181673 -0.000075960 -0.000002363 35 1 0.000069399 -0.000054478 0.000135475 36 1 -0.000018930 0.000025950 -0.000024075 37 35 0.000090524 -0.000084621 0.000099982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552435 RMS 0.000093671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000736254 RMS 0.000133507 Search for a saddle point. Step number 73 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 25 27 29 30 31 32 34 36 37 38 40 41 42 43 44 46 48 50 52 53 55 56 58 59 61 62 63 65 66 67 68 69 70 71 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03953 0.00074 0.00153 0.00234 0.00252 Eigenvalues --- 0.00330 0.00422 0.00470 0.00564 0.00665 Eigenvalues --- 0.00793 0.01217 0.01401 0.01678 0.02536 Eigenvalues --- 0.02967 0.03385 0.03562 0.03723 0.04013 Eigenvalues --- 0.04200 0.04258 0.04342 0.04364 0.04453 Eigenvalues --- 0.04523 0.04551 0.04584 0.04709 0.04721 Eigenvalues --- 0.04745 0.04841 0.04905 0.04907 0.04939 Eigenvalues --- 0.05423 0.05654 0.05925 0.06316 0.06811 Eigenvalues --- 0.06969 0.07104 0.07307 0.07915 0.08203 Eigenvalues --- 0.08708 0.09572 0.10281 0.10349 0.10974 Eigenvalues --- 0.11500 0.11645 0.11957 0.11965 0.12226 Eigenvalues --- 0.12464 0.12880 0.13153 0.13473 0.13803 Eigenvalues --- 0.13983 0.14382 0.14525 0.14796 0.15158 Eigenvalues --- 0.17044 0.17625 0.17935 0.19318 0.20232 Eigenvalues --- 0.22439 0.24211 0.24494 0.24983 0.25995 Eigenvalues --- 0.27515 0.31649 0.32595 0.32749 0.32837 Eigenvalues --- 0.33029 0.33047 0.33105 0.33230 0.33328 Eigenvalues --- 0.33432 0.33755 0.33948 0.34022 0.34042 Eigenvalues --- 0.34184 0.34227 0.34252 0.34356 0.34683 Eigenvalues --- 0.34804 0.34816 0.35193 0.35240 0.35418 Eigenvalues --- 0.35498 0.36414 0.39042 0.39531 0.40714 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 D20 1 0.71914 -0.44919 -0.39632 0.11662 -0.11552 D22 D26 A44 A18 D2 1 0.08563 -0.07743 0.07631 0.07240 -0.06968 RFO step: Lambda0=1.146694524D-06 Lambda=-1.10097031D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05759055 RMS(Int)= 0.00087103 Iteration 2 RMS(Cart)= 0.00169946 RMS(Int)= 0.00001919 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00001918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85681 0.00012 0.00000 0.00079 0.00078 2.85758 R2 2.89358 -0.00002 0.00000 0.00002 0.00001 2.89359 R3 2.08361 0.00007 0.00000 -0.00001 -0.00001 2.08359 R4 2.07465 0.00001 0.00000 -0.00012 -0.00012 2.07453 R5 2.72197 -0.00001 0.00000 0.00075 0.00075 2.72271 R6 2.05767 0.00003 0.00000 0.00013 0.00013 2.05780 R7 4.44650 0.00004 0.00000 -0.00394 -0.00393 4.44257 R8 2.06650 -0.00003 0.00000 -0.00002 -0.00002 2.06648 R9 2.07117 0.00000 0.00000 0.00017 0.00017 2.07134 R10 2.40690 -0.00010 0.00000 -0.00363 -0.00363 2.40327 R11 2.07970 0.00001 0.00000 -0.00009 -0.00009 2.07961 R12 2.89845 -0.00004 0.00000 -0.00001 -0.00001 2.89844 R13 2.07240 -0.00005 0.00000 -0.00000 -0.00001 2.07238 R14 2.07944 -0.00000 0.00000 0.00000 0.00000 2.07944 R15 2.07970 -0.00000 0.00000 -0.00003 -0.00003 2.07967 R16 2.89914 -0.00002 0.00000 -0.00004 -0.00004 2.89911 R17 2.07773 -0.00001 0.00000 -0.00001 -0.00001 2.07772 R18 2.89561 -0.00002 0.00000 -0.00006 -0.00006 2.89555 R19 2.07751 0.00001 0.00000 0.00001 0.00001 2.07751 R20 2.07351 -0.00001 0.00000 -0.00005 -0.00005 2.07346 R21 2.07342 0.00001 0.00000 0.00004 0.00004 2.07346 R22 2.07181 -0.00000 0.00000 -0.00000 -0.00000 2.07180 R23 5.42819 0.00003 0.00000 0.00732 0.00732 5.43552 R24 2.67969 -0.00018 0.00000 0.00410 0.00410 2.68379 R25 2.62215 0.00008 0.00000 -0.00047 -0.00047 2.62168 R26 2.93298 -0.00009 0.00000 0.00019 0.00019 2.93316 R27 2.92760 -0.00002 0.00000 -0.00012 -0.00012 2.92748 R28 2.93322 0.00018 0.00000 0.00029 0.00029 2.93350 R29 2.07813 -0.00001 0.00000 -0.00010 -0.00010 2.07803 R30 2.07412 -0.00001 0.00000 -0.00029 -0.00029 2.07383 R31 2.07436 -0.00018 0.00000 -0.00035 -0.00035 2.07400 R32 2.07421 -0.00013 0.00000 -0.00015 -0.00015 2.07405 R33 2.07773 0.00002 0.00000 0.00009 0.00009 2.07783 R34 2.07322 0.00023 0.00000 0.00046 0.00046 2.07369 R35 2.07401 0.00012 0.00000 -0.00007 -0.00007 2.07394 R36 2.07277 0.00011 0.00000 0.00054 0.00054 2.07331 R37 2.07745 0.00002 0.00000 0.00029 0.00029 2.07773 A1 2.03297 -0.00006 0.00000 -0.00160 -0.00167 2.03130 A2 1.80578 0.00008 0.00000 0.00296 0.00299 1.80878 A3 1.91293 0.00001 0.00000 -0.00050 -0.00049 1.91244 A4 1.91383 0.00004 0.00000 -0.00024 -0.00021 1.91362 A5 1.93223 -0.00004 0.00000 -0.00070 -0.00069 1.93154 A6 1.85422 -0.00001 0.00000 0.00049 0.00048 1.85470 A7 2.04949 0.00010 0.00000 -0.00005 -0.00002 2.04947 A8 1.98513 0.00000 0.00000 0.00080 0.00079 1.98592 A9 1.81810 0.00002 0.00000 -0.00096 -0.00102 1.81708 A10 2.00669 0.00002 0.00000 0.00075 0.00074 2.00743 A11 1.93844 -0.00021 0.00000 -0.00154 -0.00150 1.93694 A12 1.60064 0.00002 0.00000 0.00068 0.00068 1.60131 A13 1.99820 -0.00003 0.00000 -0.00008 -0.00008 1.99812 A14 1.99230 -0.00023 0.00000 -0.00184 -0.00184 1.99046 A15 1.80710 0.00063 0.00000 0.00416 0.00416 1.81125 A16 1.93457 0.00008 0.00000 -0.00087 -0.00087 1.93370 A17 1.90260 -0.00031 0.00000 -0.00113 -0.00113 1.90147 A18 1.81262 -0.00013 0.00000 0.00017 0.00017 1.81279 A19 1.90323 0.00001 0.00000 0.00036 0.00038 1.90361 A20 1.97122 0.00009 0.00000 0.00035 0.00038 1.97160 A21 1.90394 -0.00001 0.00000 -0.00034 -0.00042 1.90352 A22 1.90567 0.00001 0.00000 0.00021 0.00020 1.90587 A23 1.85686 0.00004 0.00000 0.00080 0.00081 1.85767 A24 1.91936 -0.00013 0.00000 -0.00136 -0.00131 1.91805 A25 1.91091 0.00005 0.00000 0.00048 0.00048 1.91139 A26 1.90809 -0.00000 0.00000 -0.00043 -0.00043 1.90766 A27 1.97947 -0.00008 0.00000 -0.00025 -0.00025 1.97922 A28 1.85018 -0.00001 0.00000 0.00020 0.00020 1.85038 A29 1.90547 0.00005 0.00000 0.00035 0.00035 1.90582 A30 1.90525 -0.00001 0.00000 -0.00032 -0.00032 1.90493 A31 1.90556 -0.00001 0.00000 -0.00001 -0.00001 1.90555 A32 1.97679 0.00003 0.00000 0.00011 0.00011 1.97691 A33 1.90560 -0.00002 0.00000 -0.00019 -0.00019 1.90541 A34 1.90996 0.00001 0.00000 -0.00001 -0.00001 1.90995 A35 1.85098 0.00001 0.00000 0.00007 0.00007 1.85105 A36 1.91072 -0.00002 0.00000 0.00002 0.00002 1.91073 A37 1.93939 0.00001 0.00000 0.00021 0.00021 1.93960 A38 1.93991 -0.00001 0.00000 -0.00019 -0.00019 1.93973 A39 1.94570 -0.00001 0.00000 -0.00009 -0.00009 1.94561 A40 1.87640 0.00000 0.00000 0.00005 0.00005 1.87645 A41 1.87966 0.00001 0.00000 0.00009 0.00009 1.87975 A42 1.87973 0.00000 0.00000 -0.00007 -0.00007 1.87966 A43 1.97299 0.00006 0.00000 0.00451 0.00433 1.97733 A44 1.98367 -0.00014 0.00000 -0.00168 -0.00168 1.98199 A45 1.93286 0.00025 0.00000 0.00399 0.00399 1.93685 A46 1.89508 0.00001 0.00000 -0.00095 -0.00094 1.89414 A47 1.95435 -0.00027 0.00000 -0.00351 -0.00351 1.95084 A48 1.89796 -0.00053 0.00000 -0.00416 -0.00416 1.89380 A49 1.89593 0.00004 0.00000 0.00070 0.00071 1.89664 A50 1.88635 0.00049 0.00000 0.00385 0.00385 1.89021 A51 1.97634 -0.00006 0.00000 -0.00192 -0.00192 1.97441 A52 1.92074 0.00006 0.00000 0.00235 0.00235 1.92309 A53 1.91437 -0.00019 0.00000 -0.00148 -0.00148 1.91289 A54 1.88259 0.00006 0.00000 0.00055 0.00055 1.88314 A55 1.88997 0.00005 0.00000 -0.00108 -0.00108 1.88889 A56 1.87686 0.00010 0.00000 0.00175 0.00175 1.87862 A57 1.91566 0.00010 0.00000 0.00056 0.00056 1.91622 A58 1.96964 0.00003 0.00000 0.00075 0.00075 1.97039 A59 1.91989 -0.00029 0.00000 -0.00247 -0.00247 1.91742 A60 1.88876 -0.00002 0.00000 0.00053 0.00053 1.88929 A61 1.87843 0.00011 0.00000 0.00051 0.00051 1.87894 A62 1.88892 0.00008 0.00000 0.00016 0.00016 1.88908 A63 1.91499 0.00021 0.00000 -0.00016 -0.00016 1.91483 A64 1.93010 -0.00016 0.00000 -0.00226 -0.00226 1.92785 A65 1.96777 -0.00001 0.00000 0.00213 0.00213 1.96989 A66 1.88067 -0.00002 0.00000 -0.00037 -0.00038 1.88030 A67 1.88655 -0.00006 0.00000 0.00058 0.00058 1.88712 A68 1.88111 0.00004 0.00000 0.00004 0.00004 1.88115 A69 1.14292 -0.00004 0.00000 -0.00444 -0.00452 1.13840 A70 3.07097 0.00074 0.00000 0.00403 0.00403 3.07500 A71 3.30539 -0.00011 0.00000 -0.00019 -0.00019 3.30520 D1 -3.03205 -0.00017 0.00000 0.01169 0.01167 -3.02038 D2 -0.61637 -0.00001 0.00000 0.01391 0.01390 -0.60248 D3 1.09958 0.00002 0.00000 0.01447 0.01443 1.11401 D4 -0.93111 -0.00010 0.00000 0.01260 0.01260 -0.91851 D5 1.48456 0.00006 0.00000 0.01482 0.01483 1.49939 D6 -3.08267 0.00010 0.00000 0.01538 0.01536 -3.06731 D7 1.04086 -0.00007 0.00000 0.01440 0.01441 1.05527 D8 -2.82665 0.00009 0.00000 0.01662 0.01664 -2.81001 D9 -1.11070 0.00012 0.00000 0.01718 0.01717 -1.09353 D10 0.93245 0.00008 0.00000 0.01530 0.01531 0.94776 D11 3.05443 0.00016 0.00000 0.01606 0.01608 3.07051 D12 -1.08879 0.00004 0.00000 0.01432 0.01436 -1.07442 D13 -1.10975 -0.00001 0.00000 0.01269 0.01268 -1.09706 D14 1.01223 0.00006 0.00000 0.01346 0.01346 1.02569 D15 -3.13098 -0.00006 0.00000 0.01171 0.01174 -3.11925 D16 3.13311 0.00001 0.00000 0.01265 0.01263 -3.13745 D17 -1.02810 0.00008 0.00000 0.01341 0.01341 -1.01470 D18 1.11187 -0.00004 0.00000 0.01167 0.01168 1.12355 D19 3.13460 0.00019 0.00000 0.00771 0.00773 -3.14086 D20 -0.89275 0.00006 0.00000 0.00462 0.00463 -0.88812 D21 1.06558 0.00017 0.00000 0.00643 0.00644 1.07202 D22 0.72767 0.00004 0.00000 0.00545 0.00546 0.73312 D23 2.98350 -0.00010 0.00000 0.00236 0.00236 2.98586 D24 -1.34135 0.00001 0.00000 0.00417 0.00417 -1.33718 D25 -1.05948 0.00012 0.00000 0.00512 0.00511 -1.05437 D26 1.19636 -0.00002 0.00000 0.00203 0.00202 1.19838 D27 -3.12849 0.00009 0.00000 0.00384 0.00382 -3.12467 D28 -0.51235 -0.00003 0.00000 -0.01487 -0.01485 -0.52720 D29 -2.73459 -0.00004 0.00000 -0.01322 -0.01322 -2.74781 D30 1.49512 -0.00002 0.00000 -0.01398 -0.01398 1.48114 D31 1.63194 0.00013 0.00000 0.00024 0.00023 1.63217 D32 -0.53859 -0.00012 0.00000 -0.00219 -0.00219 -0.54078 D33 -2.59717 0.00015 0.00000 0.00011 0.00011 -2.59707 D34 -0.99617 -0.00006 0.00000 -0.00326 -0.00328 -0.99945 D35 1.02365 -0.00004 0.00000 -0.00299 -0.00301 1.02063 D36 -3.12903 -0.00010 0.00000 -0.00388 -0.00391 -3.13294 D37 1.12443 0.00001 0.00000 -0.00240 -0.00240 1.12202 D38 -3.13894 0.00003 0.00000 -0.00213 -0.00213 -3.14108 D39 -1.00843 -0.00003 0.00000 -0.00303 -0.00303 -1.01146 D40 -3.12752 -0.00001 0.00000 -0.00208 -0.00205 -3.12957 D41 -1.10770 0.00001 0.00000 -0.00181 -0.00178 -1.10948 D42 1.02281 -0.00005 0.00000 -0.00271 -0.00268 1.02013 D43 0.43867 -0.00001 0.00000 -0.02535 -0.02535 0.41331 D44 -1.61209 -0.00003 0.00000 -0.02605 -0.02602 -1.63811 D45 2.60945 0.00000 0.00000 -0.02604 -0.02603 2.58342 D46 1.01025 0.00004 0.00000 0.00120 0.00120 1.01145 D47 -3.14005 0.00007 0.00000 0.00126 0.00126 -3.13879 D48 -1.00616 0.00005 0.00000 0.00122 0.00122 -1.00494 D49 -1.12563 -0.00000 0.00000 0.00050 0.00050 -1.12513 D50 1.00726 0.00003 0.00000 0.00056 0.00056 1.00782 D51 3.14115 0.00000 0.00000 0.00052 0.00052 -3.14151 D52 -3.14085 -0.00002 0.00000 0.00024 0.00024 -3.14061 D53 -1.00796 0.00001 0.00000 0.00030 0.00030 -1.00766 D54 1.12593 -0.00001 0.00000 0.00026 0.00026 1.12619 D55 -1.02879 -0.00004 0.00000 -0.01376 -0.01376 -1.04255 D56 1.06011 -0.00004 0.00000 -0.01368 -0.01368 1.04644 D57 -3.12571 -0.00005 0.00000 -0.01396 -0.01396 -3.13967 D58 1.10164 -0.00003 0.00000 -0.01370 -0.01370 1.08794 D59 -3.09264 -0.00003 0.00000 -0.01362 -0.01362 -3.10626 D60 -0.99528 -0.00004 0.00000 -0.01390 -0.01390 -1.00917 D61 3.12336 -0.00003 0.00000 -0.01361 -0.01361 3.10975 D62 -1.07092 -0.00002 0.00000 -0.01352 -0.01352 -1.08444 D63 1.02644 -0.00003 0.00000 -0.01380 -0.01380 1.01264 D64 0.05289 0.00004 0.00000 0.02671 0.02676 0.07965 D65 1.21907 -0.00015 0.00000 -0.06438 -0.06438 1.15469 D66 -2.98140 -0.00064 0.00000 -0.06767 -0.06768 -3.04907 D67 -0.89998 -0.00019 0.00000 -0.06566 -0.06566 -0.96564 D68 3.08143 -0.00006 0.00000 0.00240 0.00240 3.08383 D69 -1.09335 0.00002 0.00000 0.00348 0.00347 -1.08988 D70 0.96813 0.00006 0.00000 0.00614 0.00613 0.97426 D71 1.00044 0.00010 0.00000 0.00376 0.00376 1.00420 D72 3.10884 0.00018 0.00000 0.00484 0.00484 3.11368 D73 -1.11286 0.00022 0.00000 0.00750 0.00750 -1.10536 D74 -1.04863 -0.00021 0.00000 0.00108 0.00108 -1.04755 D75 1.05977 -0.00013 0.00000 0.00216 0.00216 1.06193 D76 3.12126 -0.00009 0.00000 0.00482 0.00482 3.12608 D77 1.04114 -0.00004 0.00000 -0.00876 -0.00876 1.03238 D78 -3.13389 0.00003 0.00000 -0.00718 -0.00718 -3.14108 D79 -1.02253 -0.00006 0.00000 -0.00823 -0.00823 -1.03076 D80 -3.13759 -0.00004 0.00000 -0.00695 -0.00694 3.13865 D81 -1.02943 0.00003 0.00000 -0.00537 -0.00537 -1.03480 D82 1.08193 -0.00006 0.00000 -0.00642 -0.00641 1.07552 D83 -1.08243 -0.00001 0.00000 -0.00625 -0.00625 -1.08868 D84 1.02573 0.00005 0.00000 -0.00467 -0.00467 1.02105 D85 3.13708 -0.00003 0.00000 -0.00572 -0.00572 3.13136 D86 -1.00292 0.00006 0.00000 0.01107 0.01107 -0.99185 D87 1.06931 0.00007 0.00000 0.00913 0.00913 1.07844 D88 -3.10654 -0.00000 0.00000 0.00903 0.00903 -3.09751 D89 3.14009 -0.00010 0.00000 0.00785 0.00785 -3.13524 D90 -1.07087 -0.00010 0.00000 0.00591 0.00591 -1.06496 D91 1.03646 -0.00017 0.00000 0.00581 0.00581 1.04228 D92 1.08363 0.00023 0.00000 0.01028 0.01027 1.09391 D93 -3.12732 0.00024 0.00000 0.00833 0.00833 -3.11899 D94 -1.01999 0.00017 0.00000 0.00824 0.00823 -1.01176 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.248697 0.001800 NO RMS Displacement 0.058063 0.001200 NO Predicted change in Energy=-5.576069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052449 -0.310174 0.201480 2 6 0 0.176044 -0.099830 1.693838 3 6 0 1.494329 0.140527 2.223225 4 1 0 1.528201 0.285227 3.306616 5 1 0 2.243991 -0.593099 1.905024 6 1 0 -0.610510 0.523734 2.116088 7 6 0 -1.370252 -0.399326 -0.357636 8 1 0 -1.934951 0.492901 -0.047627 9 6 0 -1.406250 -0.512886 -1.886792 10 1 0 -0.883864 0.347383 -2.331669 11 1 0 -0.842385 -1.405031 -2.198665 12 6 0 -2.827678 -0.590710 -2.458701 13 1 0 -3.391247 0.300865 -2.148298 14 6 0 -2.860001 -0.708007 -3.986122 15 1 0 -2.373970 0.154347 -4.459438 16 1 0 -2.334992 -1.609951 -4.324900 17 1 0 -3.888232 -0.759525 -4.363048 18 1 0 -3.349237 -1.450233 -2.013933 19 1 0 -1.878758 -1.260343 0.092616 20 1 0 0.565172 0.566435 -0.227913 21 1 0 0.641507 -1.187366 -0.096347 22 1 0 1.858835 1.216380 1.651351 23 8 0 2.334507 2.274637 0.832324 24 6 0 2.129256 3.533480 1.378108 25 6 0 2.975937 3.726004 2.664682 26 1 0 2.884425 4.733751 3.095143 27 1 0 2.669779 3.002794 3.431217 28 1 0 4.034529 3.543770 2.439480 29 6 0 2.564333 4.597248 0.339363 30 1 0 1.979660 4.478071 -0.581807 31 1 0 2.431578 5.627233 0.700599 32 1 0 3.621992 4.456986 0.082738 33 6 0 0.635538 3.773897 1.725636 34 1 0 0.019686 3.635530 0.827838 35 1 0 0.295909 3.051609 2.478422 36 1 0 0.445377 4.782979 2.118661 37 35 0 -0.764099 -2.042375 2.626261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512168 0.000000 3 C 2.523807 1.440798 0.000000 4 H 3.489157 2.139545 1.093536 0.000000 5 H 2.790155 2.136427 1.096107 1.802297 0.000000 6 H 2.191037 1.088942 2.142120 2.459335 3.072465 7 C 1.531221 2.586364 3.893342 4.721905 4.268482 8 H 2.157949 2.800058 4.128062 4.825712 4.738755 9 C 2.555343 3.936392 5.072726 6.018262 5.263893 10 H 2.779551 4.186659 5.142534 6.132877 5.349538 11 H 2.785702 4.229932 5.234701 6.227742 5.198578 12 C 3.930699 5.148484 6.413648 7.278724 6.690585 13 H 4.213533 5.258148 6.557803 7.345563 6.998892 14 C 5.116311 6.469110 7.631264 8.568947 7.795482 15 H 5.275172 6.665582 7.721523 8.692276 7.898773 16 H 5.279906 6.694100 7.784973 8.761050 7.798271 17 H 6.046966 7.323892 8.553423 9.447380 8.770438 18 H 4.216546 5.291386 6.629039 7.423575 6.883103 19 H 2.155048 2.851826 4.228433 4.932134 4.552702 20 H 1.102591 2.070859 2.655713 3.674153 2.951673 21 H 1.097796 2.145729 2.805534 3.812469 2.631843 22 H 2.774080 2.136820 1.271757 1.927763 1.867327 23 O 3.505281 3.322538 2.682337 3.275669 3.063134 24 C 4.524517 4.137108 3.553799 3.825122 4.161665 25 C 5.559215 4.839312 3.904573 3.787739 4.446063 26 H 6.467963 5.715110 4.877532 4.655473 5.495623 27 H 5.315767 4.343211 3.321672 2.950237 3.929505 28 H 5.976494 5.359077 4.252228 4.201393 4.539312 29 C 5.514650 5.440686 4.955422 5.335887 5.430802 30 H 5.220629 5.421141 5.188260 5.736165 5.654288 31 H 6.415775 6.234838 5.770682 6.012025 6.338640 32 H 5.956639 5.935888 5.266921 5.672824 5.542831 33 C 4.398031 3.901013 3.766497 3.932831 4.657248 34 H 3.995244 3.837619 4.041872 4.432211 4.897874 35 H 4.067594 3.249847 3.158439 3.139637 4.172254 36 H 5.456206 4.908650 4.760630 4.776350 5.672995 37 Br 3.089795 2.350907 3.166701 3.336952 3.416019 6 7 8 9 10 6 H 0.000000 7 C 2.747464 0.000000 8 H 2.537076 1.100482 0.000000 9 C 4.210800 1.533789 2.161866 0.000000 10 H 4.459637 2.165861 2.518494 1.100393 0.000000 11 H 4.731912 2.163209 3.069660 1.100514 1.757944 12 C 5.204470 2.564213 2.790063 1.534142 2.162075 13 H 5.095797 2.789472 2.563298 2.161201 2.514509 14 C 6.619241 3.934532 4.220147 2.560986 2.784992 15 H 6.817901 4.258965 4.446508 2.828460 2.604818 16 H 7.000912 4.258581 4.782999 2.830279 3.147999 17 H 7.373562 4.744817 4.899667 3.514670 3.791829 18 H 5.334252 2.786414 3.105211 2.161014 3.067644 19 H 2.980910 1.096656 1.759742 2.167951 3.074371 20 H 2.622669 2.166885 2.507693 2.793442 2.563880 21 H 3.064356 2.176339 3.076330 2.802486 3.111089 22 H 2.606416 4.132014 4.219331 5.115623 4.913451 23 O 3.658803 4.721369 4.709264 5.399735 4.907450 24 C 4.136363 5.543133 5.272155 6.287484 5.743914 25 C 4.839224 6.711342 6.475059 7.608395 7.160773 26 H 5.558540 7.508159 7.147601 8.411705 7.930354 27 H 4.316897 6.500130 6.293287 7.566720 7.272582 28 H 5.549918 7.251450 7.150398 8.048302 7.561173 29 C 5.461675 6.397853 6.102375 6.843594 6.089814 30 H 5.442830 5.921248 5.611694 6.170659 5.322065 31 H 6.107668 7.203693 6.781429 7.689251 6.932793 32 H 6.125280 6.978553 6.827194 7.339066 6.559035 33 C 3.502663 5.077304 4.529549 5.966159 5.523704 34 H 3.426370 4.429147 3.803047 5.158670 4.648742 35 H 2.709803 4.767418 4.231389 5.887111 5.642844 36 H 4.388174 6.023691 5.363165 6.893357 6.422370 37 Br 2.620836 3.459866 3.866289 4.808258 5.505121 11 12 13 14 15 11 H 0.000000 12 C 2.161510 0.000000 13 H 3.067461 1.099484 0.000000 14 C 2.784173 1.532259 2.162786 0.000000 15 H 3.144600 2.182638 2.529365 1.097228 0.000000 16 H 2.605906 2.182726 3.082935 1.097227 1.769849 17 H 3.791888 2.186278 2.505302 1.096351 1.771283 18 H 2.514056 1.099373 1.756748 2.163279 3.083231 19 H 2.518923 2.803226 3.121969 4.231314 4.792471 20 H 3.122781 4.222183 4.405866 5.242151 5.168576 21 H 2.582451 4.239334 4.763238 5.255539 5.470819 22 H 5.384329 6.490107 6.545139 7.599458 7.509080 23 O 5.728829 6.759379 6.750121 7.687424 7.393789 24 C 6.783277 7.503414 7.304881 8.465096 8.110149 25 C 8.034877 8.863690 8.685469 9.897061 9.598506 26 H 8.921780 9.582441 9.302054 10.618638 10.280727 27 H 7.966166 8.821929 8.669916 9.968221 9.788539 28 H 8.353880 9.390206 9.311621 10.339270 10.007603 29 C 7.353548 7.988607 7.753470 8.733782 8.194797 30 H 6.722281 7.233655 6.982091 7.868106 7.258423 31 H 8.281142 8.735202 8.389976 9.492177 8.925903 32 H 7.713540 8.575335 8.452004 9.233038 8.665773 33 C 6.663760 6.967950 6.579082 8.057943 7.772607 34 H 5.942234 6.063821 5.622441 7.094584 6.767829 35 H 6.559916 6.884654 6.524435 8.116946 7.978489 36 H 7.654352 7.780852 7.281207 8.851261 8.523165 37 Br 4.867468 5.676489 5.932039 7.063777 7.591074 16 17 18 19 20 16 H 0.000000 17 H 1.771224 0.000000 18 H 2.528788 2.507176 0.000000 19 H 4.454753 4.913425 2.576028 0.000000 20 H 5.471097 6.220154 4.751780 3.068004 0.000000 21 H 5.188331 6.237492 4.435343 2.528392 1.760385 22 H 7.828914 8.550202 6.904284 4.746937 2.372261 23 O 7.968136 8.655663 7.367549 5.549311 2.678171 24 C 8.883056 9.359536 8.145994 6.379451 3.718738 25 C 10.272907 10.799341 9.417573 7.419383 4.915462 26 H 11.069864 11.474736 10.158881 8.223882 5.812758 27 H 10.319036 10.858781 9.257844 7.071760 4.873854 28 H 10.624898 11.294373 9.964585 7.972091 5.293009 29 C 9.180852 9.614743 8.779541 7.356175 4.534964 30 H 8.348112 8.727105 8.098946 6.947779 4.174556 31 H 10.017617 10.313641 9.532944 8.147843 5.473324 32 H 9.577089 10.167618 9.374929 7.933864 4.957523 33 C 8.626636 8.836769 7.560049 5.859353 3.756210 34 H 7.720770 7.844337 6.729806 5.302284 3.291126 35 H 8.656614 8.879048 7.330411 5.386481 3.684134 36 H 9.493128 9.566194 8.386320 6.784409 4.827008 37 Br 7.139561 7.762496 5.344621 2.876351 4.088907 21 22 23 24 25 21 H 0.000000 22 H 3.211593 0.000000 23 O 3.964107 1.420202 0.000000 24 C 5.164668 2.348774 1.387334 0.000000 25 C 6.100332 2.927963 2.423930 1.552162 0.000000 26 H 7.090551 3.938054 3.386740 2.226913 1.099648 27 H 5.840808 2.648930 2.719719 2.188390 1.097425 28 H 6.350328 3.282001 2.661527 2.180982 1.097516 29 C 6.111372 3.694496 2.385446 1.549157 2.517060 30 H 5.841533 3.954771 2.642121 2.180802 3.478198 31 H 7.090715 4.548360 3.356587 2.221311 2.787225 32 H 6.385458 4.008839 2.642375 2.181538 2.760101 33 C 5.285243 2.835994 2.435628 1.552343 2.522214 34 H 4.949859 3.148480 2.685227 2.182543 3.481609 35 H 4.971698 2.548499 2.732985 2.191814 2.769846 36 H 6.371009 3.864825 3.393414 2.223762 2.796260 37 Br 3.181094 4.295313 5.608579 6.404650 6.874848 26 27 28 29 30 26 H 0.000000 27 H 1.776297 0.000000 28 H 1.780081 1.771648 0.000000 29 C 2.777664 3.480369 2.771603 0.000000 30 H 3.795251 4.330943 3.771416 1.097542 0.000000 31 H 2.595616 3.794825 3.151822 1.099538 1.780272 32 H 3.113710 3.772757 2.560935 1.097348 1.771812 33 C 2.802563 2.764370 3.480757 2.513943 2.761670 34 H 3.814904 3.768413 4.327213 2.763826 2.557043 35 H 3.148072 2.558410 3.771076 3.479988 3.772905 36 H 2.627717 3.136850 3.810587 2.773152 3.120821 37 Br 7.710218 6.155746 7.366595 7.771290 7.767634 31 32 33 34 35 31 H 0.000000 32 H 1.779977 0.000000 33 C 2.776925 3.476296 0.000000 34 H 3.130541 3.769160 1.097480 0.000000 35 H 3.788875 4.333268 1.097148 1.772482 0.000000 36 H 2.582374 3.787101 1.099489 1.778785 1.774658 37 Br 8.528975 8.243118 6.049721 6.007267 5.205204 36 37 36 H 0.000000 37 Br 6.950248 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.741487 0.144286 -0.614038 2 6 0 0.003295 -1.034848 -0.029575 3 6 0 1.162312 -1.507527 -0.743125 4 1 0 1.663253 -2.361522 -0.278826 5 1 0 0.985927 -1.692270 -1.809056 6 1 0 0.115036 -0.991008 1.052731 7 6 0 -1.866806 0.730881 0.242817 8 1 0 -1.467578 0.983383 1.236759 9 6 0 -2.502080 1.981245 -0.378092 10 1 0 -1.725885 2.742809 -0.546639 11 1 0 -2.902406 1.730465 -1.372063 12 6 0 -3.623007 2.584396 0.478251 13 1 0 -3.223419 2.836106 1.471144 14 6 0 -4.258099 3.830972 -0.146670 15 1 0 -3.512481 4.621824 -0.296721 16 1 0 -4.698455 3.602379 -1.125312 17 1 0 -5.052745 4.238342 0.489390 18 1 0 -4.398205 1.823216 0.646466 19 1 0 -2.633201 -0.037164 0.402194 20 1 0 0.045846 0.902035 -0.761104 21 1 0 -1.110919 -0.113592 -1.615126 22 1 0 1.951602 -0.510387 -0.733167 23 8 0 2.710057 0.676472 -0.915063 24 6 0 3.671579 0.875760 0.064964 25 6 0 4.772737 -0.215791 -0.006960 26 1 0 5.584591 -0.058685 0.717911 27 1 0 4.337953 -1.205367 0.182891 28 1 0 5.209743 -0.232147 -1.013588 29 6 0 4.332711 2.257283 -0.167811 30 1 0 3.570720 3.045997 -0.124231 31 1 0 5.111160 2.489287 0.573252 32 1 0 4.788099 2.289255 -1.165694 33 6 0 3.053397 0.864918 1.488869 34 1 0 2.266873 1.627303 1.556769 35 1 0 2.594082 -0.108808 1.700102 36 1 0 3.793040 1.065399 2.277294 37 35 0 -1.628583 -2.719088 0.134953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4205032 0.2531803 0.1672932 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1106.0616156206 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.002614 0.000131 -0.001597 Ang= 0.35 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21740592. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 653. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2020 2004. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 653. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2271 222. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -3080.64496496 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0068 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 0.000020396 -0.000003692 -0.000006561 2 6 -0.000008306 0.000004811 -0.000026450 3 6 0.000007956 0.000008146 0.000010652 4 1 0.000017954 0.000006405 -0.000006300 5 1 -0.000001731 -0.000001223 -0.000013250 6 1 -0.000005854 -0.000022728 0.000010269 7 6 0.000000643 -0.000019563 0.000009348 8 1 -0.000000388 -0.000003679 -0.000011881 9 6 -0.000002784 -0.000007441 -0.000003857 10 1 -0.000004379 0.000009551 0.000006631 11 1 0.000006224 0.000005508 -0.000011031 12 6 0.000006814 -0.000007225 0.000000923 13 1 0.000006809 -0.000001304 -0.000006977 14 6 0.000003316 -0.000008923 -0.000001209 15 1 -0.000000280 0.000000678 0.000000131 16 1 0.000004009 0.000000671 -0.000003212 17 1 0.000002648 -0.000004278 0.000000105 18 1 0.000003542 -0.000002810 0.000007349 19 1 0.000008785 0.000007923 -0.000006879 20 1 -0.000034063 -0.000011957 -0.000003885 21 1 0.000006091 0.000003291 -0.000006388 22 1 0.000018787 -0.000017674 0.000002063 23 8 0.000052560 0.000026805 -0.000011808 24 6 -0.000032198 0.000027571 -0.000007020 25 6 -0.000007954 -0.000030058 0.000015469 26 1 0.000000823 0.000006788 -0.000002306 27 1 -0.000014113 0.000018729 0.000000424 28 1 0.000003543 -0.000006530 0.000024938 29 6 -0.000031451 0.000004980 0.000014947 30 1 -0.000026979 0.000011023 0.000017649 31 1 -0.000001198 0.000008612 0.000008680 32 1 -0.000029515 0.000007738 -0.000027293 33 6 0.000013039 0.000009732 0.000042693 34 1 0.000019937 -0.000013843 -0.000003407 35 1 -0.000007754 0.000007900 -0.000001515 36 1 -0.000009366 -0.000001616 -0.000001489 37 35 0.000014434 -0.000012318 -0.000009554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052560 RMS 0.000014081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133196 RMS 0.000020220 Search for a saddle point. Step number 74 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 27 29 30 31 32 34 36 37 38 40 41 42 43 44 46 47 48 50 52 53 56 57 58 59 61 62 63 65 66 67 68 69 70 71 72 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03976 0.00048 0.00144 0.00200 0.00247 Eigenvalues --- 0.00313 0.00344 0.00398 0.00448 0.00519 Eigenvalues --- 0.00650 0.01228 0.01382 0.01707 0.02554 Eigenvalues --- 0.02948 0.03366 0.03626 0.03729 0.04013 Eigenvalues --- 0.04194 0.04257 0.04341 0.04367 0.04460 Eigenvalues --- 0.04524 0.04573 0.04586 0.04712 0.04725 Eigenvalues --- 0.04747 0.04847 0.04906 0.04908 0.04939 Eigenvalues --- 0.05428 0.05630 0.05935 0.06360 0.06811 Eigenvalues --- 0.06924 0.07104 0.07316 0.07941 0.08209 Eigenvalues --- 0.08722 0.09493 0.10069 0.10358 0.10998 Eigenvalues --- 0.11533 0.11649 0.11956 0.11967 0.12280 Eigenvalues --- 0.12445 0.12757 0.13150 0.13477 0.13803 Eigenvalues --- 0.13981 0.14368 0.14551 0.14782 0.15158 Eigenvalues --- 0.17044 0.17652 0.17925 0.19332 0.20136 Eigenvalues --- 0.22441 0.24205 0.24477 0.24983 0.26005 Eigenvalues --- 0.27530 0.31640 0.32615 0.32750 0.32838 Eigenvalues --- 0.33021 0.33045 0.33105 0.33228 0.33328 Eigenvalues --- 0.33434 0.33755 0.33945 0.34027 0.34049 Eigenvalues --- 0.34185 0.34229 0.34252 0.34356 0.34683 Eigenvalues --- 0.34803 0.34816 0.35194 0.35240 0.35418 Eigenvalues --- 0.35498 0.36413 0.39035 0.39531 0.40740 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71795 0.44996 0.39554 0.11859 -0.11653 D22 D26 A44 A18 A70 1 -0.08346 0.08047 -0.07580 -0.07112 0.06857 RFO step: Lambda0=1.140626482D-10 Lambda=-2.54876423D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00677227 RMS(Int)= 0.00001132 Iteration 2 RMS(Cart)= 0.00001811 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85758 0.00002 0.00000 0.00002 0.00002 2.85760 R2 2.89359 -0.00000 0.00000 0.00004 0.00004 2.89363 R3 2.08359 -0.00003 0.00000 -0.00008 -0.00008 2.08351 R4 2.07453 -0.00000 0.00000 -0.00001 -0.00001 2.07453 R5 2.72271 0.00006 0.00000 0.00002 0.00002 2.72274 R6 2.05780 0.00000 0.00000 -0.00002 -0.00002 2.05778 R7 4.44257 0.00000 0.00000 0.00106 0.00106 4.44363 R8 2.06648 -0.00000 0.00000 -0.00001 -0.00001 2.06647 R9 2.07134 -0.00000 0.00000 0.00000 0.00000 2.07135 R10 2.40327 0.00002 0.00000 -0.00023 -0.00023 2.40304 R11 2.07961 -0.00000 0.00000 -0.00001 -0.00001 2.07960 R12 2.89844 0.00000 0.00000 0.00000 0.00000 2.89844 R13 2.07238 -0.00001 0.00000 -0.00005 -0.00005 2.07233 R14 2.07944 0.00000 0.00000 0.00001 0.00001 2.07945 R15 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 R16 2.89911 -0.00001 0.00000 -0.00004 -0.00004 2.89907 R17 2.07772 -0.00000 0.00000 -0.00001 -0.00001 2.07772 R18 2.89555 0.00000 0.00000 0.00000 0.00000 2.89555 R19 2.07751 0.00000 0.00000 0.00001 0.00001 2.07752 R20 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 R21 2.07346 0.00000 0.00000 0.00001 0.00001 2.07347 R22 2.07180 -0.00000 0.00000 -0.00000 -0.00000 2.07180 R23 5.43552 0.00000 0.00000 -0.00225 -0.00225 5.43327 R24 2.68379 0.00003 0.00000 0.00049 0.00049 2.68429 R25 2.62168 0.00003 0.00000 0.00005 0.00005 2.62173 R26 2.93316 0.00002 0.00000 0.00008 0.00008 2.93324 R27 2.92748 -0.00001 0.00000 -0.00005 -0.00005 2.92743 R28 2.93350 -0.00003 0.00000 -0.00015 -0.00015 2.93335 R29 2.07803 0.00000 0.00000 0.00002 0.00002 2.07806 R30 2.07383 -0.00001 0.00000 -0.00001 -0.00001 2.07382 R31 2.07400 0.00001 0.00000 0.00006 0.00006 2.07407 R32 2.07405 -0.00000 0.00000 0.00002 0.00002 2.07408 R33 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07782 R34 2.07369 -0.00001 0.00000 -0.00005 -0.00005 2.07364 R35 2.07394 -0.00001 0.00000 -0.00004 -0.00004 2.07389 R36 2.07331 -0.00001 0.00000 -0.00004 -0.00004 2.07327 R37 2.07773 -0.00000 0.00000 -0.00002 -0.00002 2.07771 A1 2.03130 0.00002 0.00000 0.00020 0.00020 2.03150 A2 1.80878 0.00001 0.00000 0.00039 0.00039 1.80917 A3 1.91244 -0.00001 0.00000 -0.00037 -0.00037 1.91207 A4 1.91362 -0.00002 0.00000 -0.00007 -0.00007 1.91355 A5 1.93154 -0.00001 0.00000 -0.00017 -0.00017 1.93137 A6 1.85470 0.00001 0.00000 0.00005 0.00004 1.85475 A7 2.04947 0.00002 0.00000 -0.00008 -0.00008 2.04939 A8 1.98592 -0.00000 0.00000 0.00056 0.00056 1.98648 A9 1.81708 -0.00002 0.00000 -0.00050 -0.00050 1.81658 A10 2.00743 0.00001 0.00000 0.00052 0.00052 2.00795 A11 1.93694 -0.00001 0.00000 -0.00047 -0.00047 1.93647 A12 1.60131 -0.00001 0.00000 -0.00033 -0.00033 1.60098 A13 1.99812 0.00001 0.00000 0.00025 0.00025 1.99837 A14 1.99046 -0.00006 0.00000 -0.00057 -0.00057 1.98989 A15 1.81125 0.00013 0.00000 0.00113 0.00113 1.81238 A16 1.93370 0.00002 0.00000 0.00003 0.00002 1.93372 A17 1.90147 -0.00007 0.00000 -0.00042 -0.00042 1.90105 A18 1.81279 -0.00003 0.00000 -0.00040 -0.00040 1.81238 A19 1.90361 0.00001 0.00000 0.00018 0.00018 1.90379 A20 1.97160 -0.00001 0.00000 -0.00017 -0.00017 1.97143 A21 1.90352 0.00000 0.00000 -0.00001 -0.00001 1.90351 A22 1.90587 0.00001 0.00000 0.00010 0.00010 1.90596 A23 1.85767 0.00000 0.00000 0.00007 0.00007 1.85774 A24 1.91805 -0.00001 0.00000 -0.00014 -0.00014 1.91791 A25 1.91139 -0.00000 0.00000 0.00006 0.00006 1.91144 A26 1.90766 -0.00001 0.00000 -0.00012 -0.00012 1.90754 A27 1.97922 0.00002 0.00000 0.00008 0.00008 1.97930 A28 1.85038 0.00000 0.00000 0.00002 0.00002 1.85040 A29 1.90582 -0.00000 0.00000 0.00001 0.00001 1.90583 A30 1.90493 -0.00001 0.00000 -0.00005 -0.00005 1.90488 A31 1.90555 0.00000 0.00000 -0.00000 -0.00000 1.90555 A32 1.97691 -0.00001 0.00000 -0.00005 -0.00005 1.97686 A33 1.90541 0.00000 0.00000 0.00000 0.00000 1.90541 A34 1.90995 0.00001 0.00000 -0.00003 -0.00003 1.90992 A35 1.85105 -0.00000 0.00000 0.00003 0.00003 1.85108 A36 1.91073 0.00000 0.00000 0.00005 0.00005 1.91078 A37 1.93960 0.00000 0.00000 0.00005 0.00005 1.93966 A38 1.93973 -0.00000 0.00000 -0.00007 -0.00007 1.93966 A39 1.94561 0.00000 0.00000 0.00001 0.00001 1.94562 A40 1.87645 -0.00000 0.00000 -0.00001 -0.00001 1.87644 A41 1.87975 0.00000 0.00000 0.00001 0.00001 1.87976 A42 1.87966 -0.00000 0.00000 -0.00000 -0.00000 1.87966 A43 1.97733 0.00000 0.00000 0.00188 0.00187 1.97920 A44 1.98199 0.00002 0.00000 0.00044 0.00044 1.98243 A45 1.93685 -0.00002 0.00000 -0.00010 -0.00010 1.93676 A46 1.89414 -0.00001 0.00000 -0.00021 -0.00021 1.89393 A47 1.95084 0.00004 0.00000 0.00029 0.00029 1.95113 A48 1.89380 0.00006 0.00000 0.00066 0.00066 1.89447 A49 1.89664 -0.00002 0.00000 -0.00008 -0.00008 1.89656 A50 1.89021 -0.00004 0.00000 -0.00057 -0.00057 1.88963 A51 1.97441 -0.00001 0.00000 -0.00004 -0.00004 1.97437 A52 1.92309 -0.00001 0.00000 -0.00006 -0.00006 1.92303 A53 1.91289 0.00004 0.00000 0.00029 0.00029 1.91318 A54 1.88314 0.00000 0.00000 -0.00018 -0.00018 1.88296 A55 1.88889 -0.00001 0.00000 -0.00003 -0.00003 1.88886 A56 1.87862 -0.00001 0.00000 0.00001 0.00001 1.87863 A57 1.91622 -0.00002 0.00000 -0.00030 -0.00030 1.91593 A58 1.97039 0.00001 0.00000 0.00010 0.00010 1.97048 A59 1.91742 0.00003 0.00000 0.00022 0.00022 1.91764 A60 1.88929 0.00000 0.00000 -0.00003 -0.00003 1.88926 A61 1.87894 -0.00001 0.00000 -0.00009 -0.00009 1.87884 A62 1.88908 -0.00001 0.00000 0.00009 0.00009 1.88917 A63 1.91483 -0.00005 0.00000 -0.00064 -0.00064 1.91420 A64 1.92785 0.00002 0.00000 0.00048 0.00048 1.92833 A65 1.96989 0.00000 0.00000 -0.00002 -0.00002 1.96988 A66 1.88030 0.00001 0.00000 0.00008 0.00008 1.88038 A67 1.88712 0.00002 0.00000 0.00000 0.00000 1.88713 A68 1.88115 -0.00000 0.00000 0.00010 0.00010 1.88125 A69 1.13840 0.00001 0.00000 -0.00048 -0.00048 1.13791 A70 3.07500 0.00007 0.00000 0.00031 0.00031 3.07530 A71 3.30520 -0.00004 0.00000 -0.00001 -0.00001 3.30519 D1 -3.02038 -0.00003 0.00000 -0.00031 -0.00031 -3.02069 D2 -0.60248 0.00000 0.00000 0.00119 0.00119 -0.60129 D3 1.11401 -0.00001 0.00000 0.00075 0.00074 1.11475 D4 -0.91851 -0.00003 0.00000 -0.00001 -0.00001 -0.91852 D5 1.49939 0.00000 0.00000 0.00149 0.00149 1.50088 D6 -3.06731 -0.00001 0.00000 0.00105 0.00105 -3.06626 D7 1.05527 -0.00002 0.00000 0.00008 0.00008 1.05535 D8 -2.81001 0.00001 0.00000 0.00158 0.00158 -2.80843 D9 -1.09353 -0.00000 0.00000 0.00114 0.00114 -1.09239 D10 0.94776 0.00001 0.00000 0.00435 0.00435 0.95211 D11 3.07051 0.00002 0.00000 0.00448 0.00448 3.07499 D12 -1.07442 0.00001 0.00000 0.00417 0.00417 -1.07025 D13 -1.09706 -0.00000 0.00000 0.00377 0.00377 -1.09330 D14 1.02569 0.00000 0.00000 0.00390 0.00390 1.02959 D15 -3.11925 -0.00001 0.00000 0.00359 0.00359 -3.11565 D16 -3.13745 0.00000 0.00000 0.00385 0.00385 -3.13360 D17 -1.01470 0.00001 0.00000 0.00399 0.00399 -1.01071 D18 1.12355 -0.00000 0.00000 0.00368 0.00368 1.12723 D19 -3.14086 0.00004 0.00000 0.00024 0.00024 -3.14062 D20 -0.88812 0.00001 0.00000 -0.00003 -0.00003 -0.88815 D21 1.07202 0.00003 0.00000 -0.00011 -0.00011 1.07191 D22 0.73312 0.00000 0.00000 -0.00129 -0.00129 0.73183 D23 2.98586 -0.00002 0.00000 -0.00156 -0.00156 2.98430 D24 -1.33718 0.00000 0.00000 -0.00164 -0.00164 -1.33882 D25 -1.05437 0.00002 0.00000 -0.00088 -0.00088 -1.05524 D26 1.19838 -0.00001 0.00000 -0.00115 -0.00115 1.19723 D27 -3.12467 0.00001 0.00000 -0.00123 -0.00123 -3.12590 D28 -0.52720 0.00001 0.00000 -0.00196 -0.00196 -0.52916 D29 -2.74781 0.00001 0.00000 -0.00124 -0.00124 -2.74905 D30 1.48114 0.00001 0.00000 -0.00155 -0.00155 1.47959 D31 1.63217 0.00005 0.00000 0.00150 0.00150 1.63367 D32 -0.54078 0.00000 0.00000 0.00065 0.00065 -0.54013 D33 -2.59707 0.00004 0.00000 0.00113 0.00113 -2.59594 D34 -0.99945 -0.00000 0.00000 -0.00044 -0.00045 -0.99990 D35 1.02063 -0.00001 0.00000 -0.00045 -0.00046 1.02018 D36 -3.13294 -0.00001 0.00000 -0.00056 -0.00056 -3.13350 D37 1.12202 0.00000 0.00000 -0.00027 -0.00027 1.12176 D38 -3.14108 -0.00000 0.00000 -0.00028 -0.00028 -3.14135 D39 -1.01146 -0.00001 0.00000 -0.00038 -0.00038 -1.01184 D40 -3.12957 0.00001 0.00000 -0.00021 -0.00021 -3.12977 D41 -1.10948 0.00000 0.00000 -0.00022 -0.00022 -1.10970 D42 1.02013 -0.00000 0.00000 -0.00032 -0.00032 1.01981 D43 0.41331 -0.00001 0.00000 -0.00528 -0.00529 0.40803 D44 -1.63811 -0.00002 0.00000 -0.00552 -0.00553 -1.64364 D45 2.58342 -0.00003 0.00000 -0.00560 -0.00561 2.57781 D46 1.01145 0.00001 0.00000 0.00386 0.00386 1.01531 D47 -3.13879 0.00002 0.00000 0.00379 0.00379 -3.13500 D48 -1.00494 0.00001 0.00000 0.00382 0.00382 -1.00112 D49 -1.12513 0.00001 0.00000 0.00373 0.00373 -1.12140 D50 1.00782 0.00001 0.00000 0.00365 0.00365 1.01147 D51 -3.14151 0.00000 0.00000 0.00368 0.00368 -3.13783 D52 -3.14061 0.00001 0.00000 0.00372 0.00372 -3.13689 D53 -1.00766 0.00001 0.00000 0.00365 0.00365 -1.00401 D54 1.12619 0.00001 0.00000 0.00368 0.00368 1.12987 D55 -1.04255 0.00000 0.00000 -0.00292 -0.00292 -1.04548 D56 1.04644 -0.00000 0.00000 -0.00294 -0.00294 1.04350 D57 -3.13967 -0.00000 0.00000 -0.00298 -0.00298 3.14054 D58 1.08794 -0.00000 0.00000 -0.00298 -0.00298 1.08496 D59 -3.10626 -0.00000 0.00000 -0.00300 -0.00300 -3.10925 D60 -1.00917 -0.00000 0.00000 -0.00304 -0.00304 -1.01221 D61 3.10975 0.00000 0.00000 -0.00293 -0.00293 3.10682 D62 -1.08444 0.00000 0.00000 -0.00295 -0.00295 -1.08739 D63 1.01264 0.00000 0.00000 -0.00299 -0.00299 1.00965 D64 0.07965 0.00000 0.00000 0.00484 0.00484 0.08449 D65 1.15469 -0.00000 0.00000 0.00375 0.00375 1.15844 D66 -3.04907 0.00004 0.00000 0.00437 0.00437 -3.04470 D67 -0.96564 0.00001 0.00000 0.00371 0.00371 -0.96193 D68 3.08383 -0.00001 0.00000 -0.00321 -0.00321 3.08062 D69 -1.08988 -0.00002 0.00000 -0.00351 -0.00351 -1.09339 D70 0.97426 -0.00002 0.00000 -0.00335 -0.00335 0.97091 D71 1.00420 -0.00002 0.00000 -0.00331 -0.00331 1.00089 D72 3.11368 -0.00003 0.00000 -0.00361 -0.00361 3.11007 D73 -1.10536 -0.00002 0.00000 -0.00345 -0.00345 -1.10882 D74 -1.04755 0.00001 0.00000 -0.00295 -0.00295 -1.05050 D75 1.06193 0.00000 0.00000 -0.00325 -0.00325 1.05868 D76 3.12608 0.00001 0.00000 -0.00310 -0.00310 3.12298 D77 1.03238 0.00002 0.00000 0.00396 0.00396 1.03633 D78 -3.14108 0.00001 0.00000 0.00378 0.00378 -3.13730 D79 -1.03076 0.00003 0.00000 0.00412 0.00412 -1.02665 D80 3.13865 0.00002 0.00000 0.00411 0.00411 -3.14042 D81 -1.03480 0.00001 0.00000 0.00393 0.00393 -1.03087 D82 1.07552 0.00002 0.00000 0.00427 0.00427 1.07978 D83 -1.08868 0.00000 0.00000 0.00407 0.00407 -1.08462 D84 1.02105 -0.00001 0.00000 0.00389 0.00389 1.02494 D85 3.13136 0.00001 0.00000 0.00423 0.00423 3.13559 D86 -0.99185 0.00000 0.00000 0.00210 0.00210 -0.98975 D87 1.07844 -0.00000 0.00000 0.00210 0.00210 1.08053 D88 -3.09751 0.00001 0.00000 0.00255 0.00255 -3.09496 D89 -3.13524 0.00002 0.00000 0.00208 0.00208 -3.13317 D90 -1.06496 0.00002 0.00000 0.00208 0.00208 -1.06288 D91 1.04228 0.00003 0.00000 0.00253 0.00253 1.04481 D92 1.09391 -0.00002 0.00000 0.00165 0.00165 1.09555 D93 -3.11899 -0.00002 0.00000 0.00165 0.00165 -3.11735 D94 -1.01176 -0.00001 0.00000 0.00210 0.00210 -1.00965 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.027904 0.001800 NO RMS Displacement 0.006770 0.001200 NO Predicted change in Energy=-1.274234D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049776 -0.306748 0.198706 2 6 0 0.173349 -0.098219 1.691330 3 6 0 1.491662 0.141630 2.220910 4 1 0 1.525906 0.284811 3.304485 5 1 0 2.240930 -0.591853 1.901446 6 1 0 -0.613854 0.523453 2.115135 7 6 0 -1.372820 -0.395840 -0.360744 8 1 0 -1.936782 0.497820 -0.053546 9 6 0 -1.408064 -0.513802 -1.889585 10 1 0 -0.884815 0.344774 -2.336722 11 1 0 -0.844646 -1.407278 -2.198434 12 6 0 -2.829165 -0.592407 -2.462138 13 1 0 -3.391145 0.302310 -2.157970 14 6 0 -2.860420 -0.719411 -3.988805 15 1 0 -2.374870 0.140336 -4.467327 16 1 0 -2.334364 -1.623025 -4.321462 17 1 0 -3.888359 -0.774292 -4.366050 18 1 0 -3.352841 -1.447991 -2.012283 19 1 0 -1.882404 -1.255108 0.091563 20 1 0 0.562288 0.570271 -0.229991 21 1 0 0.638975 -1.183609 -0.099799 22 1 0 1.857279 1.217989 1.650971 23 8 0 2.334622 2.277478 0.834060 24 6 0 2.131851 3.535718 1.382228 25 6 0 2.983369 3.726114 2.665973 26 1 0 2.896364 4.734327 3.096309 27 1 0 2.677245 3.004330 3.433855 28 1 0 4.040735 3.540425 2.437696 29 6 0 2.562774 4.600420 0.342752 30 1 0 1.971226 4.484628 -0.574465 31 1 0 2.435362 5.630049 0.706909 32 1 0 3.618140 4.457760 0.078235 33 6 0 0.639674 3.776685 1.735596 34 1 0 0.020753 3.637614 0.840047 35 1 0 0.302479 3.055270 2.490277 36 1 0 0.451249 4.786252 2.128183 37 35 0 -0.764855 -2.043951 2.620471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512177 0.000000 3 C 2.523764 1.440810 0.000000 4 H 3.489235 2.139718 1.093530 0.000000 5 H 2.789581 2.136051 1.096110 1.802309 0.000000 6 H 2.191423 1.088933 2.142469 2.459690 3.072354 7 C 1.531242 2.586546 3.893465 4.722266 4.267917 8 H 2.158095 2.802232 4.129679 4.828245 4.739479 9 C 2.555216 3.936562 5.072886 6.018664 5.262430 10 H 2.779629 4.188216 5.144018 6.135013 5.348796 11 H 2.785218 4.228499 5.233359 6.226138 5.195644 12 C 3.930648 5.148844 6.413992 7.279429 6.689299 13 H 4.214832 5.261478 6.560657 7.349565 6.999904 14 C 5.116130 6.469433 7.631683 8.569738 7.793274 15 H 5.277372 6.669286 7.725450 8.697010 7.899556 16 H 5.277181 6.690839 7.781717 8.757659 7.792383 17 H 6.046859 7.324370 8.554039 9.448443 8.768294 18 H 4.215295 5.288917 6.626917 7.421104 6.880445 19 H 2.155037 2.850222 4.227211 4.930597 4.551644 20 H 1.102548 2.071141 2.656009 3.674584 2.951508 21 H 1.097792 2.145465 2.805178 3.812093 2.630859 22 H 2.775061 2.137675 1.271635 1.927366 1.866937 23 O 3.507480 3.324146 2.682495 3.275323 3.062866 24 C 4.527725 4.139658 3.554302 3.825002 4.161529 25 C 5.563932 4.844757 3.907915 3.791367 4.447534 26 H 6.473917 5.722087 4.881842 4.660439 5.497771 27 H 5.322877 4.351058 3.327446 2.956029 3.933342 28 H 5.978425 5.362226 4.254007 4.204130 4.539007 29 C 5.515089 5.441069 4.955358 5.335864 5.430729 30 H 5.219870 5.419287 5.187074 5.734373 5.654515 31 H 6.418321 6.236894 5.771093 6.012162 6.338517 32 H 5.953845 5.935116 5.267062 5.674472 5.542508 33 C 4.402776 3.903115 3.764976 3.929378 4.655712 34 H 3.996267 3.834634 4.036368 4.424956 4.893276 35 H 4.076557 3.255685 3.158483 3.136105 4.172029 36 H 5.461017 4.911836 4.760628 4.775097 5.672600 37 Br 3.089731 2.351467 3.166745 3.337452 3.414722 6 7 8 9 10 6 H 0.000000 7 C 2.747927 0.000000 8 H 2.540466 1.100478 0.000000 9 C 4.212415 1.533790 2.161934 0.000000 10 H 4.463672 2.165906 2.518521 1.100397 0.000000 11 H 4.731581 2.163118 3.069642 1.100512 1.757960 12 C 5.206166 2.564261 2.790387 1.534119 2.162067 13 H 5.101144 2.791249 2.565541 2.161175 2.513055 14 C 6.621922 3.934525 4.221496 2.560926 2.786555 15 H 6.824716 4.260941 4.449852 2.829729 2.607975 16 H 6.999808 4.256506 4.782381 2.828858 3.148432 17 H 7.376468 4.744854 4.901491 3.514626 3.793647 18 H 5.331436 2.784795 3.102911 2.161000 3.067641 19 H 2.977808 1.096631 1.759765 2.167829 3.074309 20 H 2.623950 2.166820 2.506338 2.794951 2.565788 21 H 3.064241 2.176234 3.076340 2.800418 3.108330 22 H 2.608511 4.133399 4.221246 5.118311 4.917650 23 O 3.662139 4.724332 4.711678 5.405292 4.914669 24 C 4.141230 5.547776 5.276745 6.295583 5.754388 25 C 4.847729 6.717730 6.482711 7.616736 7.171001 26 H 5.569183 7.516366 7.157435 8.422000 7.942500 27 H 4.327252 6.508699 6.303475 7.576676 7.284303 28 H 5.556200 7.254793 7.155029 8.053044 7.567582 29 C 5.463879 6.398940 6.101998 6.848806 6.097210 30 H 5.441277 5.920075 5.607006 6.175228 5.329250 31 H 6.112131 7.207876 6.784815 7.698092 6.944163 32 H 6.126785 6.975659 6.823170 7.338356 6.559365 33 C 3.506979 5.084756 4.537633 5.978582 5.539482 34 H 3.424409 4.433136 3.806410 5.169783 4.664194 35 H 2.718546 4.779655 4.245688 5.903170 5.661835 36 H 4.393868 6.031257 5.371525 6.905800 6.437948 37 Br 2.621016 3.460279 3.870966 4.805796 5.504012 11 12 13 14 15 11 H 0.000000 12 C 2.161451 0.000000 13 H 3.067407 1.099481 0.000000 14 C 2.782434 1.532260 2.162762 0.000000 15 H 3.143974 2.182677 2.528276 1.097227 0.000000 16 H 2.602510 2.182680 3.082921 1.097231 1.769848 17 H 3.789910 2.186288 2.506373 1.096350 1.771285 18 H 2.515423 1.099377 1.756771 2.163319 3.083254 19 H 2.518766 2.803019 3.124460 4.230000 4.793044 20 H 3.124889 4.223298 4.406647 5.244702 5.173660 21 H 2.579811 4.237706 4.762971 5.252201 5.469131 22 H 5.386125 6.492916 6.549234 7.603768 7.517047 23 O 5.734212 6.765046 6.755586 7.696092 7.406172 24 C 6.790720 7.512139 7.313782 8.478024 8.127511 25 C 8.041633 8.873144 8.696395 9.909523 9.615222 26 H 8.930217 9.594379 9.315739 10.634034 10.300449 27 H 7.974251 8.832882 8.683017 9.981376 9.805866 28 H 8.357058 9.395967 9.318711 10.347563 10.019977 29 C 7.359387 7.994114 7.757353 8.744943 8.210331 30 H 6.729113 7.237634 6.982428 7.879375 7.274324 31 H 8.289961 8.745117 8.398841 9.508454 8.946955 32 H 7.713517 8.574696 8.449761 9.236648 8.672857 33 C 6.674824 6.981603 6.593834 8.076776 7.796586 34 H 5.952497 6.076144 5.635016 7.113553 6.792509 35 H 6.573754 6.902112 6.544299 8.138222 8.004579 36 H 7.665427 7.795007 7.296632 8.871134 8.548229 37 Br 4.861436 5.674615 5.935978 7.058919 7.589475 16 17 18 19 20 16 H 0.000000 17 H 1.771225 0.000000 18 H 2.529870 2.506166 0.000000 19 H 4.451340 4.911757 2.574016 0.000000 20 H 5.471863 6.222788 4.751650 3.067886 0.000000 21 H 5.182304 6.234195 4.434195 2.529641 1.760377 22 H 7.830147 8.554887 6.904508 4.746914 2.373723 23 O 7.974507 8.664867 7.370754 5.551015 2.681031 24 C 8.893356 9.373463 8.151190 6.382168 3.722452 25 C 10.281820 10.813123 9.423640 7.424009 4.920120 26 H 11.081506 11.491916 10.167169 8.230338 5.818208 27 H 10.328291 10.873070 9.265286 7.078427 4.880723 28 H 10.629644 11.303905 9.967526 7.974023 5.295089 29 C 9.190655 9.626913 8.782025 7.355944 4.535646 30 H 8.359517 8.738826 8.099937 6.945403 4.174441 31 H 10.032044 10.331503 9.539180 8.150285 5.476089 32 H 9.579436 10.172195 9.372445 7.930512 4.954372 33 C 8.642322 8.856893 7.568620 5.863674 3.761730 34 H 7.737059 7.864446 6.736490 5.302921 3.293453 35 H 8.674052 8.901566 7.342599 5.395081 3.693586 36 H 9.509806 9.587852 8.395257 6.789094 4.831957 37 Br 7.129584 7.757563 5.339967 2.875163 4.089082 21 22 23 24 25 21 H 0.000000 22 H 3.212030 0.000000 23 O 3.965657 1.420463 0.000000 24 C 5.166926 2.349357 1.387361 0.000000 25 C 6.103364 2.930699 2.423907 1.552203 0.000000 26 H 7.094567 3.941235 3.386655 2.226930 1.099661 27 H 5.846374 2.653683 2.721147 2.188379 1.097418 28 H 6.350382 3.283310 2.660358 2.181255 1.097549 29 C 6.111616 3.694591 2.385267 1.549128 2.517671 30 H 5.842013 3.954299 2.643390 2.180569 3.478536 31 H 7.092512 4.548814 3.356494 2.221351 2.786254 32 H 6.382175 4.008771 2.640515 2.181654 2.763082 33 C 5.288969 2.834899 2.435823 1.552264 2.522115 34 H 4.950727 3.144044 2.684026 2.181990 3.481226 35 H 4.978937 2.549008 2.734524 2.192078 2.769129 36 H 6.374825 3.864862 3.393493 2.223670 2.797275 37 Br 3.179747 4.296018 5.610059 6.407561 6.880763 26 27 28 29 30 26 H 0.000000 27 H 1.776187 0.000000 28 H 1.780101 1.771676 0.000000 29 C 2.776921 3.480736 2.774302 0.000000 30 H 3.793786 4.330863 3.774587 1.097554 0.000000 31 H 2.593081 3.793302 3.152678 1.099537 1.780262 32 H 3.115480 3.775966 2.566543 1.097323 1.771741 33 C 2.803795 2.762664 3.480801 2.513338 2.758730 34 H 3.816102 3.766410 4.326915 2.763363 2.553943 35 H 3.148769 2.555866 3.769974 3.479697 3.770998 36 H 2.630314 3.136094 3.812125 2.771433 3.115383 37 Br 7.718549 6.163991 7.369691 7.772309 7.766343 31 32 33 34 35 31 H 0.000000 32 H 1.780016 0.000000 33 C 2.778066 3.475912 0.000000 34 H 3.133347 3.767518 1.097458 0.000000 35 H 3.789338 4.333420 1.097126 1.772499 0.000000 36 H 2.582386 3.786739 1.099479 1.778761 1.774696 37 Br 8.531904 8.242927 6.052727 6.005603 5.211353 36 37 36 H 0.000000 37 Br 6.955065 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.741401 0.146623 -0.610587 2 6 0 0.003881 -1.032773 -0.027271 3 6 0 1.162832 -1.504473 -0.741599 4 1 0 1.664243 -2.358844 -0.278518 5 1 0 0.985557 -1.688218 -1.807558 6 1 0 0.114912 -0.991039 1.055182 7 6 0 -1.867007 0.732153 0.246658 8 1 0 -1.467099 0.988170 1.239422 9 6 0 -2.506661 1.979160 -0.376502 10 1 0 -1.732938 2.742629 -0.547797 11 1 0 -2.907346 1.724704 -1.369392 12 6 0 -3.628468 2.581061 0.479528 13 1 0 -3.227660 2.839987 1.470067 14 6 0 -4.271369 3.821161 -0.150275 15 1 0 -3.530747 4.616070 -0.303586 16 1 0 -4.710353 3.585867 -1.127948 17 1 0 -5.068514 4.226084 0.484218 18 1 0 -4.399371 1.816850 0.653656 19 1 0 -2.631090 -0.037558 0.408893 20 1 0 0.045351 0.904962 -0.757400 21 1 0 -1.110938 -0.110951 -1.611709 22 1 0 1.952639 -0.507895 -0.731898 23 8 0 2.712206 0.678526 -0.914050 24 6 0 3.675892 0.876347 0.064187 25 6 0 4.778773 -0.213075 -0.014231 26 1 0 5.593833 -0.055146 0.706871 27 1 0 4.346782 -1.203600 0.177005 28 1 0 5.211013 -0.227900 -1.022974 29 6 0 4.333122 2.260220 -0.165468 30 1 0 3.569805 3.047120 -0.112927 31 1 0 5.115685 2.489898 0.571976 32 1 0 4.782110 2.298507 -1.165998 33 6 0 3.061809 0.859873 1.489723 34 1 0 2.272815 1.619363 1.560976 35 1 0 2.606537 -0.115843 1.700416 36 1 0 3.802853 1.061665 2.276481 37 35 0 -1.628118 -2.718022 0.133713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4211926 0.2525974 0.1671394 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.8543600329 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000164 -0.000133 -0.000394 Ang= -0.05 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21837612. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1727 924. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 4.13D-15 for 2314 212. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -3080.64496477 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0068 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 -0.000005654 -0.000018876 0.000003543 2 6 0.000018291 -0.000000958 0.000004366 3 6 0.000018837 0.000005734 -0.000014872 4 1 -0.000003152 -0.000013794 0.000000003 5 1 0.000021945 0.000012927 0.000000377 6 1 0.000007670 0.000013175 -0.000015662 7 6 0.000003279 0.000004429 0.000004538 8 1 0.000003310 -0.000004045 -0.000000537 9 6 0.000002764 0.000008875 -0.000004458 10 1 0.000003070 -0.000001131 -0.000002712 11 1 0.000002789 -0.000000951 -0.000002478 12 6 0.000001432 0.000002710 -0.000000004 13 1 -0.000010574 -0.000014636 0.000006151 14 6 0.000002533 0.000001007 -0.000002661 15 1 0.000009479 -0.000004686 0.000000557 16 1 -0.000007336 -0.000004542 -0.000002758 17 1 0.000001410 0.000010103 -0.000001143 18 1 0.000018066 -0.000013817 -0.000003621 19 1 0.000016777 -0.000014253 -0.000003323 20 1 0.000007255 0.000015245 0.000007165 21 1 0.000012603 0.000006178 -0.000014754 22 1 -0.000022593 0.000008401 -0.000013561 23 8 -0.000007022 -0.000018961 0.000040361 24 6 0.000021268 -0.000002697 0.000006218 25 6 -0.000010722 0.000043454 -0.000010570 26 1 -0.000009406 0.000000889 0.000004041 27 1 -0.000000134 -0.000021978 -0.000008265 28 1 -0.000029586 -0.000003112 0.000005109 29 6 -0.000006826 0.000021986 0.000002510 30 1 0.000000252 0.000015317 -0.000001288 31 1 -0.000014779 0.000005970 0.000005105 32 1 -0.000005211 -0.000000930 0.000001835 33 6 -0.000016633 -0.000025147 -0.000008373 34 1 -0.000023343 0.000004756 -0.000010875 35 1 -0.000001469 -0.000011405 0.000010771 36 1 -0.000005152 -0.000006361 0.000017155 37 35 0.000006565 0.000001122 0.000002109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043454 RMS 0.000011917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069139 RMS 0.000014996 Search for a saddle point. Step number 75 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 27 29 30 31 32 34 36 37 38 40 41 42 43 44 46 47 48 50 52 53 56 57 58 59 61 62 63 65 66 67 68 69 70 71 72 73 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03976 0.00041 0.00148 0.00209 0.00231 Eigenvalues --- 0.00298 0.00349 0.00366 0.00393 0.00527 Eigenvalues --- 0.00742 0.01265 0.01375 0.01713 0.02562 Eigenvalues --- 0.02934 0.03346 0.03653 0.03735 0.04015 Eigenvalues --- 0.04190 0.04257 0.04341 0.04369 0.04468 Eigenvalues --- 0.04527 0.04572 0.04587 0.04715 0.04727 Eigenvalues --- 0.04744 0.04857 0.04907 0.04910 0.04939 Eigenvalues --- 0.05427 0.05649 0.05944 0.06381 0.06811 Eigenvalues --- 0.06937 0.07105 0.07325 0.07950 0.08242 Eigenvalues --- 0.08733 0.09477 0.09848 0.10356 0.11007 Eigenvalues --- 0.11535 0.11688 0.11955 0.11974 0.12336 Eigenvalues --- 0.12422 0.12692 0.13147 0.13493 0.13803 Eigenvalues --- 0.13978 0.14369 0.14570 0.14769 0.15159 Eigenvalues --- 0.17044 0.17668 0.17924 0.19360 0.20044 Eigenvalues --- 0.22452 0.24204 0.24475 0.24984 0.26018 Eigenvalues --- 0.27534 0.31638 0.32621 0.32750 0.32839 Eigenvalues --- 0.33018 0.33044 0.33106 0.33225 0.33330 Eigenvalues --- 0.33437 0.33755 0.33945 0.34030 0.34059 Eigenvalues --- 0.34186 0.34230 0.34254 0.34356 0.34683 Eigenvalues --- 0.34803 0.34816 0.35194 0.35241 0.35418 Eigenvalues --- 0.35498 0.36413 0.39036 0.39529 0.40704 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71800 -0.44973 -0.39524 -0.11933 0.11654 D22 D26 A44 D2 A18 1 0.08284 -0.08134 0.07637 -0.07123 0.07053 RFO step: Lambda0=5.054873187D-09 Lambda=-1.17417155D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00629163 RMS(Int)= 0.00001040 Iteration 2 RMS(Cart)= 0.00001976 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 2.85760 -0.00001 0.00000 0.00003 0.00003 2.85763 R2 2.89363 0.00000 0.00000 0.00003 0.00003 2.89366 R3 2.08351 0.00001 0.00000 0.00004 0.00004 2.08355 R4 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 R5 2.72274 -0.00002 0.00000 -0.00002 -0.00002 2.72272 R6 2.05778 0.00000 0.00000 0.00002 0.00002 2.05780 R7 4.44363 0.00000 0.00000 -0.00064 -0.00064 4.44299 R8 2.06647 0.00000 0.00000 0.00001 0.00001 2.06648 R9 2.07135 0.00000 0.00000 -0.00000 -0.00000 2.07135 R10 2.40304 -0.00004 0.00000 -0.00023 -0.00023 2.40281 R11 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 R12 2.89844 -0.00000 0.00000 -0.00002 -0.00002 2.89842 R13 2.07233 0.00000 0.00000 0.00001 0.00001 2.07234 R14 2.07945 -0.00000 0.00000 0.00000 0.00000 2.07945 R15 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 R16 2.89907 0.00001 0.00000 0.00001 0.00001 2.89907 R17 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R18 2.89555 -0.00000 0.00000 -0.00001 -0.00001 2.89554 R19 2.07752 -0.00000 0.00000 -0.00000 -0.00000 2.07752 R20 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 R21 2.07347 -0.00000 0.00000 -0.00001 -0.00001 2.07346 R22 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 R23 5.43327 -0.00001 0.00000 -0.00115 -0.00115 5.43212 R24 2.68429 -0.00004 0.00000 -0.00018 -0.00018 2.68410 R25 2.62173 -0.00003 0.00000 -0.00006 -0.00006 2.62167 R26 2.93324 -0.00003 0.00000 -0.00005 -0.00005 2.93319 R27 2.92743 0.00002 0.00000 0.00007 0.00007 2.92750 R28 2.93335 0.00001 0.00000 0.00017 0.00017 2.93352 R29 2.07806 -0.00000 0.00000 -0.00002 -0.00002 2.07804 R30 2.07382 0.00001 0.00000 0.00003 0.00003 2.07385 R31 2.07407 -0.00002 0.00000 -0.00007 -0.00007 2.07400 R32 2.07408 -0.00000 0.00000 -0.00000 -0.00000 2.07407 R33 2.07782 0.00000 0.00000 -0.00000 -0.00000 2.07782 R34 2.07364 0.00001 0.00000 0.00002 0.00002 2.07366 R35 2.07389 0.00002 0.00000 0.00006 0.00006 2.07395 R36 2.07327 0.00001 0.00000 0.00001 0.00001 2.07328 R37 2.07771 -0.00000 0.00000 0.00003 0.00003 2.07774 A1 2.03150 -0.00002 0.00000 -0.00027 -0.00027 2.03123 A2 1.80917 -0.00001 0.00000 0.00004 0.00004 1.80921 A3 1.91207 0.00001 0.00000 0.00023 0.00023 1.91230 A4 1.91355 0.00001 0.00000 -0.00008 -0.00008 1.91347 A5 1.93137 0.00001 0.00000 0.00013 0.00013 1.93150 A6 1.85475 -0.00000 0.00000 -0.00004 -0.00004 1.85470 A7 2.04939 0.00002 0.00000 0.00020 0.00020 2.04959 A8 1.98648 -0.00001 0.00000 -0.00035 -0.00035 1.98613 A9 1.81658 0.00001 0.00000 0.00024 0.00024 1.81681 A10 2.00795 -0.00002 0.00000 -0.00033 -0.00033 2.00762 A11 1.93647 -0.00001 0.00000 0.00008 0.00008 1.93655 A12 1.60098 0.00001 0.00000 0.00029 0.00029 1.60127 A13 1.99837 -0.00003 0.00000 -0.00023 -0.00023 1.99814 A14 1.98989 0.00005 0.00000 0.00039 0.00039 1.99028 A15 1.81238 -0.00005 0.00000 -0.00035 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-1.04470 D56 1.04350 0.00001 0.00000 0.00079 0.00079 1.04429 D57 3.14054 0.00001 0.00000 0.00080 0.00080 3.14134 D58 1.08496 0.00001 0.00000 0.00078 0.00078 1.08574 D59 -3.10925 0.00001 0.00000 0.00080 0.00080 -3.10846 D60 -1.01221 0.00001 0.00000 0.00081 0.00081 -1.01140 D61 3.10682 0.00001 0.00000 0.00075 0.00075 3.10757 D62 -1.08739 0.00001 0.00000 0.00077 0.00077 -1.08662 D63 1.00965 0.00001 0.00000 0.00078 0.00078 1.01043 D64 0.08449 -0.00001 0.00000 0.00152 0.00152 0.08601 D65 1.15844 -0.00003 0.00000 -0.00322 -0.00322 1.15521 D66 -3.04470 -0.00003 0.00000 -0.00333 -0.00333 -3.04802 D67 -0.96193 -0.00002 0.00000 -0.00310 -0.00310 -0.96503 D68 3.08062 0.00002 0.00000 -0.00026 -0.00026 3.08037 D69 -1.09339 0.00002 0.00000 -0.00009 -0.00009 -1.09347 D70 0.97091 0.00001 0.00000 -0.00031 -0.00031 0.97060 D71 1.00089 0.00000 0.00000 -0.00031 -0.00031 1.00058 D72 3.11007 0.00001 0.00000 -0.00014 -0.00014 3.10993 D73 -1.10882 -0.00001 0.00000 -0.00037 -0.00037 -1.10918 D74 -1.05050 -0.00001 0.00000 -0.00041 -0.00041 -1.05091 D75 1.05868 -0.00001 0.00000 -0.00024 -0.00024 1.05843 D76 3.12298 -0.00002 0.00000 -0.00047 -0.00047 3.12251 D77 1.03633 -0.00001 0.00000 0.00120 0.00120 1.03754 D78 -3.13730 -0.00000 0.00000 0.00133 0.00133 -3.13597 D79 -1.02665 -0.00000 0.00000 0.00127 0.00127 -1.02537 D80 -3.14042 -0.00000 0.00000 0.00121 0.00121 -3.13921 D81 -1.03087 0.00000 0.00000 0.00134 0.00134 -1.02953 D82 1.07978 0.00000 0.00000 0.00128 0.00128 1.08107 D83 -1.08462 0.00000 0.00000 0.00117 0.00117 -1.08345 D84 1.02494 0.00001 0.00000 0.00130 0.00130 1.02623 D85 3.13559 0.00001 0.00000 0.00123 0.00123 3.13682 D86 -0.98975 -0.00001 0.00000 -0.00067 -0.00067 -0.99042 D87 1.08053 -0.00001 0.00000 -0.00055 -0.00055 1.07998 D88 -3.09496 -0.00002 0.00000 -0.00082 -0.00082 -3.09578 D89 -3.13317 -0.00000 0.00000 -0.00059 -0.00059 -3.13376 D90 -1.06288 0.00000 0.00000 -0.00048 -0.00048 -1.06336 D91 1.04481 -0.00001 0.00000 -0.00075 -0.00075 1.04406 D92 1.09555 0.00000 0.00000 -0.00048 -0.00048 1.09507 D93 -3.11735 0.00001 0.00000 -0.00037 -0.00037 -3.11771 D94 -1.00965 -0.00000 0.00000 -0.00063 -0.00063 -1.01029 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.026359 0.001800 NO RMS Displacement 0.006294 0.001200 NO Predicted change in Energy=-5.845464D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052442 -0.306826 0.197289 2 6 0 0.177782 -0.098514 1.689810 3 6 0 1.496699 0.140502 2.218233 4 1 0 1.531823 0.282930 3.301883 5 1 0 2.245703 -0.592775 1.897680 6 1 0 -0.608321 0.524250 2.114076 7 6 0 -1.370993 -0.394255 -0.360326 8 1 0 -1.932958 0.500837 -0.053637 9 6 0 -1.408602 -0.514204 -1.888943 10 1 0 -0.884230 0.342695 -2.337982 11 1 0 -0.847502 -1.409254 -2.197453 12 6 0 -2.830750 -0.590531 -2.459210 13 1 0 -3.390301 0.305838 -2.155424 14 6 0 -2.864711 -0.719636 -3.985637 15 1 0 -2.377357 0.137989 -4.466131 16 1 0 -2.341853 -1.625279 -4.317808 17 1 0 -3.893389 -0.771995 -4.361223 18 1 0 -3.355591 -1.444315 -2.007298 19 1 0 -1.881554 -1.251956 0.093858 20 1 0 0.565274 0.569772 -0.231938 21 1 0 0.640424 -1.184190 -0.102137 22 1 0 1.861473 1.217356 1.648959 23 8 0 2.339335 2.277928 0.833928 24 6 0 2.131750 3.535516 1.381703 25 6 0 2.974713 3.725839 2.671060 26 1 0 2.884145 4.733690 3.101482 27 1 0 2.664235 3.003195 3.436404 28 1 0 4.033627 3.541072 2.449473 29 6 0 2.568423 4.601584 0.345977 30 1 0 1.982322 4.487010 -0.574881 31 1 0 2.438839 5.630754 0.710666 32 1 0 3.625325 4.459173 0.087489 33 6 0 0.636976 3.774500 1.725709 34 1 0 0.023761 3.636117 0.826098 35 1 0 0.295812 3.051685 2.477269 36 1 0 0.445037 4.783298 2.118609 37 35 0 -0.761204 -2.042867 2.620189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512191 0.000000 3 C 2.523925 1.440800 0.000000 4 H 3.489253 2.139558 1.093534 0.000000 5 H 2.789891 2.136306 1.096110 1.802296 0.000000 6 H 2.191202 1.088942 2.142247 2.459540 3.072462 7 C 1.531257 2.586353 3.893404 4.721938 4.268313 8 H 2.158031 2.802508 4.129623 4.828220 4.739708 9 C 2.555390 3.936608 5.073294 6.018820 5.262949 10 H 2.779718 4.188752 5.144784 6.135875 5.349057 11 H 2.785684 4.228482 5.234053 6.226345 5.196602 12 C 3.930684 5.148564 6.414024 7.279092 6.689759 13 H 4.214629 5.261229 6.560410 7.349151 6.999978 14 C 5.116353 6.469409 7.632152 8.569866 7.793963 15 H 5.277241 6.669353 7.725868 8.697398 7.899670 16 H 5.277980 6.691117 7.782821 8.758215 7.793846 17 H 6.046983 7.324139 8.554236 9.448227 8.768948 18 H 4.215303 5.288148 6.626574 7.420081 6.881022 19 H 2.155066 2.849273 4.226642 4.929345 4.552202 20 H 1.102567 2.071200 2.656156 3.674831 2.951378 21 H 1.097792 2.145647 2.805732 3.812399 2.631722 22 H 2.775440 2.137288 1.271514 1.927169 1.867102 23 O 3.509436 3.324503 2.682335 3.274583 3.062886 24 C 4.526582 4.137522 3.553757 3.824437 4.161971 25 C 5.560719 4.838528 3.904384 3.785960 4.447471 26 H 6.469905 5.715541 4.878781 4.655985 5.497997 27 H 5.316913 4.342078 3.322964 2.949626 3.933680 28 H 5.977331 5.356418 4.248923 4.195368 4.537603 29 C 5.517677 5.441689 4.955319 5.335044 5.430773 30 H 5.225088 5.423304 5.189359 5.736422 5.655718 31 H 6.419758 6.236634 5.770896 6.011347 6.338660 32 H 5.957541 5.935108 5.265172 5.670634 5.540969 33 C 4.397155 3.900306 3.766649 3.933972 4.657324 34 H 3.992871 3.836299 4.040657 4.432564 4.895798 35 H 4.066588 3.249273 3.159781 3.142247 4.173738 36 H 5.454811 4.907890 4.761457 4.778551 5.673920 37 Br 3.089709 2.351129 3.166512 3.336467 3.415593 6 7 8 9 10 6 H 0.000000 7 C 2.747360 0.000000 8 H 2.540510 1.100478 0.000000 9 C 4.212244 1.533777 2.161852 0.000000 10 H 4.464293 2.165908 2.518546 1.100399 0.000000 11 H 4.731271 2.163169 3.069627 1.100512 1.757960 12 C 5.205466 2.564123 2.789964 1.534124 2.162071 13 H 5.100563 2.791076 2.565030 2.161159 2.512982 14 C 6.621560 3.934456 4.221178 2.560973 2.786687 15 H 6.824794 4.260714 4.449635 2.829441 2.607748 16 H 6.999625 4.256719 4.782335 2.829282 3.149174 17 H 7.375733 4.744718 4.900887 3.514654 3.793558 18 H 5.329960 2.784559 3.102304 2.160991 3.067634 19 H 2.976124 1.096634 1.759738 2.167824 3.074315 20 H 2.623581 2.166786 2.505535 2.795864 2.566719 21 H 3.064267 2.176341 3.076356 2.800012 3.107242 22 H 2.607031 4.133201 4.220183 5.119418 4.919310 23 O 3.660989 4.725817 4.711509 5.408979 4.919097 24 C 4.136674 5.544995 5.271748 6.295351 5.755545 25 C 4.837203 6.711903 6.473782 7.614791 7.171304 26 H 5.558027 7.509070 7.146769 8.418575 7.941615 27 H 4.313159 6.499299 6.290975 7.570958 7.281030 28 H 5.546294 7.252013 7.149037 8.055121 7.571965 29 C 5.462831 6.401272 6.102316 6.854406 6.104309 30 H 5.444758 5.926003 5.611657 6.183629 5.338632 31 H 6.109919 7.208507 6.783275 7.702030 6.949864 32 H 6.124903 6.979936 6.825164 7.347189 6.569961 33 C 3.502244 5.075628 4.526313 5.970182 5.532173 34 H 3.426679 4.426831 3.799035 5.162196 4.656445 35 H 2.708743 4.764943 4.228443 5.889346 5.649581 36 H 4.387376 6.020809 5.358450 6.896374 6.430172 37 Br 2.620995 3.460236 3.872051 4.805019 5.503589 11 12 13 14 15 11 H 0.000000 12 C 2.161504 0.000000 13 H 3.067431 1.099482 0.000000 14 C 2.782501 1.532253 2.162758 0.000000 15 H 3.143456 2.182667 2.528556 1.097228 0.000000 16 H 2.603010 2.182684 3.082915 1.097228 1.769851 17 H 3.790176 2.186272 2.506068 1.096350 1.771279 18 H 2.515531 1.099376 1.756753 2.163318 3.083258 19 H 2.518752 2.802965 3.124469 4.229922 4.792835 20 H 3.126616 4.223745 4.406362 5.245725 5.174350 21 H 2.579715 4.237603 4.762659 5.251987 5.468053 22 H 5.388182 6.493263 6.548688 7.605092 7.518446 23 O 5.739383 6.767762 6.756781 7.700370 7.410611 24 C 6.792426 7.510212 7.309933 8.478165 8.128493 25 C 8.042445 8.868716 8.689347 9.908216 9.615447 26 H 8.929707 9.587943 9.306428 10.630869 10.299157 27 H 7.971345 8.824284 8.671890 9.975741 9.801893 28 H 8.362121 9.396009 9.315928 10.351394 10.025331 29 C 7.366666 7.998638 7.759951 8.751984 8.218322 30 H 6.738440 7.245536 6.988948 7.888989 7.284409 31 H 8.295716 8.747632 8.399290 9.513693 8.953515 32 H 7.724350 8.582896 8.455759 9.248297 8.685636 33 C 6.668297 6.970809 6.581320 8.067128 7.787766 34 H 5.946152 6.066798 5.624593 7.104129 6.783064 35 H 6.562025 6.885489 6.526020 8.122864 7.990385 36 H 7.658116 7.782368 7.281814 8.859940 8.538360 37 Br 4.859895 5.673852 5.935911 7.057806 7.588413 16 17 18 19 20 16 H 0.000000 17 H 1.771226 0.000000 18 H 2.529598 2.506433 0.000000 19 H 4.451297 4.911781 2.573839 0.000000 20 H 5.473936 6.223424 4.752013 3.067865 0.000000 21 H 5.182704 6.234195 4.434574 2.530490 1.760363 22 H 7.832677 8.555597 6.904380 4.746166 2.374294 23 O 7.980535 8.668246 7.372913 5.551909 2.683498 24 C 8.895581 9.372201 8.148310 6.378482 3.722005 25 C 10.283220 10.809919 9.417551 7.416451 4.918694 26 H 11.081219 11.486492 10.158823 8.221049 5.816104 27 H 10.325284 10.865426 9.254866 7.067044 4.876876 28 H 10.636448 11.306004 9.965813 7.969404 5.296042 29 C 9.199758 9.632659 8.785485 7.357295 4.538955 30 H 8.370668 8.747428 8.107142 6.950718 4.179760 31 H 10.039451 10.335200 9.540406 8.149720 5.478347 32 H 9.593457 10.182692 9.379365 7.933647 4.959173 33 C 8.634532 8.845653 7.557246 5.854160 3.756036 34 H 7.729048 7.853905 6.727476 5.297136 3.288639 35 H 8.660505 8.884532 7.325169 5.379860 3.684061 36 H 9.500741 9.574521 8.381589 6.777679 4.826316 37 Br 7.128017 7.756663 5.338796 2.874556 4.089016 21 22 23 24 25 21 H 0.000000 22 H 3.213210 0.000000 23 O 3.968473 1.420366 0.000000 24 C 5.167345 2.349115 1.387327 0.000000 25 C 6.103107 2.928563 2.423882 1.552176 0.000000 26 H 7.093572 3.939579 3.386648 2.226962 1.099650 27 H 5.843909 2.651152 2.721113 2.188311 1.097435 28 H 6.352373 3.280050 2.660102 2.181124 1.097514 29 C 6.114996 3.694664 2.385363 1.549165 2.517540 30 H 5.846939 3.956098 2.644286 2.180801 3.478556 31 H 7.094956 4.548826 3.356566 2.221399 2.785499 32 H 6.386951 4.007336 2.639844 2.181491 2.763316 33 C 5.284850 2.836242 2.435781 1.552353 2.522116 34 H 4.947449 3.147172 2.684516 2.182300 3.481387 35 H 4.971391 2.549933 2.734092 2.192037 2.769215 36 H 6.370306 3.865592 3.393472 2.223733 2.796906 37 Br 3.180085 4.295437 5.610111 6.404794 6.872964 26 27 28 29 30 26 H 0.000000 27 H 1.776273 0.000000 28 H 1.780102 1.771603 0.000000 29 C 2.776677 3.480627 2.774203 0.000000 30 H 3.793387 4.330950 3.774834 1.097553 0.000000 31 H 2.592107 3.792692 3.151756 1.099536 1.780222 32 H 3.115905 3.776083 2.566826 1.097333 1.771713 33 C 2.804026 2.762457 3.480741 2.513606 2.758685 34 H 3.816259 3.766483 4.327055 2.763684 2.553963 35 H 3.149325 2.555723 3.769819 3.479850 3.770955 36 H 2.630161 3.135314 3.811899 2.772005 3.115433 37 Br 7.709860 6.153258 7.362060 7.772206 7.770116 31 32 33 34 35 31 H 0.000000 32 H 1.780084 0.000000 33 C 2.778974 3.476028 0.000000 34 H 3.134406 3.767523 1.097489 0.000000 35 H 3.790125 4.333328 1.097131 1.772551 0.000000 36 H 2.583743 3.787445 1.099493 1.778787 1.774652 37 Br 8.530592 8.242132 6.049526 6.007145 5.205014 36 37 36 H 0.000000 37 Br 6.950045 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.741214 0.146506 -0.612666 2 6 0 0.005271 -1.032238 -0.029534 3 6 0 1.163873 -1.503784 -0.744510 4 1 0 1.665533 -2.358043 -0.281483 5 1 0 0.986438 -1.687638 -1.810423 6 1 0 0.117721 -0.989293 1.052734 7 6 0 -1.865848 0.731916 0.245962 8 1 0 -1.464133 0.990054 1.237446 9 6 0 -2.508612 1.977100 -0.377611 10 1 0 -1.736302 2.741300 -0.552006 11 1 0 -2.911462 1.720629 -1.369105 12 6 0 -3.628986 2.578834 0.480420 13 1 0 -3.225905 2.839836 1.469492 14 6 0 -4.275276 3.817067 -0.149570 15 1 0 -3.536006 4.612472 -0.306795 16 1 0 -4.717242 3.579499 -1.125344 17 1 0 -5.070740 4.222332 0.486812 18 1 0 -4.398360 1.813832 0.657800 19 1 0 -2.628514 -0.038583 0.411127 20 1 0 0.045008 0.905166 -0.760802 21 1 0 -1.111921 -0.111579 -1.613224 22 1 0 1.953401 -0.507143 -0.734560 23 8 0 2.714330 0.678247 -0.916978 24 6 0 3.674253 0.877948 0.064522 25 6 0 4.774223 -0.215059 -0.003714 26 1 0 5.586712 -0.055966 0.720013 27 1 0 4.338393 -1.203338 0.190500 28 1 0 5.210570 -0.236180 -1.010537 29 6 0 4.336826 2.258687 -0.168865 30 1 0 3.576140 3.048509 -0.122376 31 1 0 5.117724 2.488953 0.570158 32 1 0 4.789184 2.290914 -1.168100 33 6 0 3.053677 0.869989 1.487415 34 1 0 2.266955 1.632469 1.552017 35 1 0 2.594206 -0.103291 1.700277 36 1 0 3.791945 1.072579 2.276593 37 35 0 -1.625231 -2.718151 0.134701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4213310 0.2527038 0.1672224 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.9840824528 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000292 0.000104 -0.000259 Ang= 0.05 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21772908. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 4.73D-15 for 1835 1001. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 1326. Iteration 1 A^-1*A deviation from orthogonality is 5.06D-15 for 1995 1967. Error on total polarization charges = 0.01064 SCF Done: E(RB3LYP) = -3080.64496427 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0068 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 -0.000003817 -0.000003432 -0.000008574 2 6 0.000001765 -0.000004591 -0.000013958 3 6 -0.000013888 -0.000000379 0.000002167 4 1 0.000013374 0.000001109 -0.000001460 5 1 0.000003272 0.000002030 -0.000009483 6 1 0.000000342 -0.000015979 0.000006349 7 6 0.000002957 0.000009246 0.000005987 8 1 0.000002902 -0.000005253 0.000004936 9 6 0.000002500 0.000012938 -0.000007249 10 1 0.000002214 -0.000001169 -0.000003568 11 1 0.000000090 -0.000002540 0.000001378 12 6 0.000002044 0.000003471 0.000000503 13 1 -0.000007300 -0.000013149 0.000004705 14 6 0.000001770 0.000001728 -0.000004397 15 1 0.000007592 -0.000003604 0.000000230 16 1 -0.000004117 -0.000003892 -0.000003391 17 1 0.000001957 0.000006358 -0.000001380 18 1 0.000016845 -0.000014544 -0.000005192 19 1 0.000026498 -0.000020721 -0.000010445 20 1 0.000002713 -0.000003822 -0.000004327 21 1 0.000003835 -0.000001004 0.000000740 22 1 0.000028237 0.000016217 0.000007675 23 8 -0.000046199 0.000014876 -0.000033472 24 6 -0.000014016 0.000016783 0.000007258 25 6 0.000013033 -0.000021595 0.000013404 26 1 -0.000013843 0.000000313 0.000008361 27 1 0.000007099 0.000003751 -0.000000383 28 1 0.000007832 0.000018712 -0.000013522 29 6 -0.000008776 -0.000004431 0.000006717 30 1 -0.000006306 -0.000000658 0.000002775 31 1 -0.000016962 0.000005347 0.000005256 32 1 -0.000019450 0.000020000 0.000012474 33 6 0.000009399 0.000015095 0.000007023 34 1 0.000007145 -0.000007725 0.000020650 35 1 -0.000006672 -0.000004625 -0.000000101 36 1 -0.000009852 -0.000004462 0.000009071 37 35 0.000005783 -0.000010397 -0.000006756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046199 RMS 0.000011028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094402 RMS 0.000015958 Search for a saddle point. Step number 76 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 27 29 30 31 32 34 36 37 38 40 41 42 43 44 46 47 48 50 52 53 56 57 58 59 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03972 -0.00216 0.00115 0.00168 0.00266 Eigenvalues --- 0.00309 0.00332 0.00392 0.00406 0.00526 Eigenvalues --- 0.01113 0.01338 0.01426 0.01735 0.02574 Eigenvalues --- 0.02982 0.03362 0.03730 0.03781 0.04016 Eigenvalues --- 0.04190 0.04258 0.04342 0.04372 0.04476 Eigenvalues --- 0.04532 0.04573 0.04604 0.04722 0.04728 Eigenvalues --- 0.04744 0.04870 0.04907 0.04917 0.04939 Eigenvalues --- 0.05433 0.05710 0.05950 0.06439 0.06811 Eigenvalues --- 0.06965 0.07105 0.07331 0.07982 0.08349 Eigenvalues --- 0.08763 0.09511 0.09976 0.10356 0.11038 Eigenvalues --- 0.11544 0.11752 0.11957 0.11991 0.12403 Eigenvalues --- 0.12484 0.12685 0.13154 0.13525 0.13803 Eigenvalues --- 0.13986 0.14377 0.14584 0.14769 0.15163 Eigenvalues --- 0.17044 0.17684 0.17932 0.19405 0.20090 Eigenvalues --- 0.22489 0.24209 0.24479 0.24986 0.26035 Eigenvalues --- 0.27539 0.31641 0.32623 0.32752 0.32840 Eigenvalues --- 0.33021 0.33048 0.33106 0.33226 0.33331 Eigenvalues --- 0.33444 0.33755 0.33949 0.34031 0.34070 Eigenvalues --- 0.34190 0.34232 0.34259 0.34356 0.34683 Eigenvalues --- 0.34804 0.34816 0.35195 0.35241 0.35419 Eigenvalues --- 0.35498 0.36413 0.39040 0.39528 0.40730 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71745 0.44930 0.39507 0.12016 -0.11635 D22 D26 A44 D2 A18 1 -0.08206 0.08175 -0.07653 0.07274 -0.07028 RFO step: Lambda0=1.417983508D-10 Lambda=-2.16059916D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13826344 RMS(Int)= 0.00904806 Iteration 2 RMS(Cart)= 0.01586796 RMS(Int)= 0.00122186 Iteration 3 RMS(Cart)= 0.00017792 RMS(Int)= 0.00122053 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00122053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85763 -0.00001 0.00000 0.00214 0.00277 2.86039 R2 2.89366 -0.00002 0.00000 -0.00003 -0.00141 2.89225 R3 2.08355 -0.00000 0.00000 -0.00065 -0.00065 2.08290 R4 2.07453 -0.00000 0.00000 0.00004 0.00004 2.07456 R5 2.72272 0.00001 0.00000 0.00009 0.00009 2.72280 R6 2.05780 0.00000 0.00000 -0.00001 -0.00001 2.05780 R7 4.44299 0.00000 0.00000 -0.00593 -0.00595 4.43704 R8 2.06648 0.00000 0.00000 0.00002 0.00002 2.06650 R9 2.07135 -0.00000 0.00000 0.00036 0.00036 2.07171 R10 2.40281 0.00003 0.00000 0.01091 0.01091 2.41372 R11 2.07960 0.00000 0.00000 -0.00023 -0.00023 2.07937 R12 2.89842 0.00001 0.00000 -0.00002 -0.00002 2.89840 R13 2.07234 0.00000 0.00000 0.00026 -0.00020 2.07214 R14 2.07945 -0.00000 0.00000 0.00022 0.00022 2.07967 R15 2.07967 -0.00000 0.00000 -0.00007 -0.00007 2.07960 R16 2.89907 -0.00001 0.00000 -0.00094 -0.00094 2.89814 R17 2.07772 -0.00000 0.00000 -0.00011 -0.00011 2.07761 R18 2.89554 0.00001 0.00000 0.00017 0.00017 2.89571 R19 2.07752 -0.00000 0.00000 0.00001 0.00001 2.07753 R20 2.07346 -0.00000 0.00000 0.00011 0.00011 2.07357 R21 2.07346 0.00000 0.00000 -0.00001 -0.00001 2.07345 R22 2.07180 -0.00000 0.00000 -0.00004 -0.00004 2.07176 R23 5.43212 0.00001 0.00000 -0.09201 -0.09141 5.34072 R24 2.68410 0.00001 0.00000 -0.01165 -0.01165 2.67245 R25 2.62167 0.00001 0.00000 0.00143 0.00143 2.62309 R26 2.93319 0.00002 0.00000 0.00170 0.00170 2.93489 R27 2.92750 -0.00001 0.00000 -0.00079 -0.00079 2.92671 R28 2.93352 -0.00002 0.00000 -0.00136 -0.00136 2.93217 R29 2.07804 0.00000 0.00000 -0.00033 -0.00033 2.07771 R30 2.07385 -0.00001 0.00000 0.00015 0.00015 2.07400 R31 2.07400 0.00001 0.00000 0.00102 0.00102 2.07502 R32 2.07407 0.00000 0.00000 0.00097 0.00097 2.07504 R33 2.07782 -0.00000 0.00000 -0.00025 -0.00025 2.07757 R34 2.07366 -0.00001 0.00000 -0.00118 -0.00118 2.07248 R35 2.07395 -0.00002 0.00000 -0.00103 -0.00103 2.07293 R36 2.07328 -0.00000 0.00000 -0.00023 -0.00023 2.07305 R37 2.07774 -0.00000 0.00000 0.00036 0.00036 2.07810 A1 2.03123 0.00002 0.00000 0.00063 -0.00416 2.02707 A2 1.80921 -0.00000 0.00000 -0.00097 -0.00122 1.80799 A3 1.91230 -0.00001 0.00000 -0.00167 0.00164 1.91395 A4 1.91347 -0.00000 0.00000 -0.00089 0.00228 1.91575 A5 1.93150 -0.00001 0.00000 0.00121 0.00076 1.93226 A6 1.85470 0.00000 0.00000 0.00167 0.00102 1.85573 A7 2.04959 -0.00005 0.00000 -0.00874 -0.00916 2.04043 A8 1.98613 0.00002 0.00000 0.00130 0.00105 1.98718 A9 1.81681 -0.00000 0.00000 0.00021 0.00044 1.81725 A10 2.00762 0.00003 0.00000 0.00032 0.00071 2.00833 A11 1.93655 0.00003 0.00000 0.00828 0.01014 1.94669 A12 1.60127 -0.00001 0.00000 0.00258 0.00061 1.60188 A13 1.99814 0.00005 0.00000 0.00873 0.00879 2.00693 A14 1.99028 -0.00005 0.00000 -0.00532 -0.00530 1.98498 A15 1.81204 0.00002 0.00000 -0.01022 -0.01020 1.80183 A16 1.93370 -0.00000 0.00000 -0.00084 -0.00089 1.93281 A17 1.90091 -0.00003 0.00000 0.00356 0.00356 1.90446 A18 1.81275 0.00001 0.00000 0.00346 0.00339 1.81614 A19 1.90368 0.00000 0.00000 0.00003 -0.00023 1.90345 A20 1.97163 -0.00002 0.00000 -0.00326 0.00050 1.97213 A21 1.90353 -0.00000 0.00000 -0.00313 -0.00832 1.89520 A22 1.90587 0.00001 0.00000 0.00070 -0.00058 1.90529 A23 1.85770 0.00000 0.00000 0.00441 0.00693 1.86463 A24 1.91791 0.00001 0.00000 0.00171 0.00209 1.92000 A25 1.91146 -0.00001 0.00000 0.00081 0.00081 1.91227 A26 1.90762 -0.00002 0.00000 -0.00230 -0.00230 1.90532 A27 1.97914 0.00004 0.00000 0.00170 0.00170 1.98085 A28 1.85040 0.00001 0.00000 0.00097 0.00097 1.85138 A29 1.90583 -0.00001 0.00000 -0.00149 -0.00149 1.90434 A30 1.90495 -0.00001 0.00000 0.00026 0.00026 1.90521 A31 1.90552 0.00000 0.00000 0.00061 0.00061 1.90613 A32 1.97692 -0.00001 0.00000 -0.00120 -0.00120 1.97572 A33 1.90540 0.00000 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1.92295 0.00001 0.00000 0.00350 0.00350 1.92646 A53 1.91307 -0.00001 0.00000 -0.00435 -0.00435 1.90872 A54 1.88309 -0.00000 0.00000 0.00010 0.00009 1.88318 A55 1.88892 0.00000 0.00000 0.00046 0.00045 1.88938 A56 1.87854 0.00000 0.00000 -0.00045 -0.00045 1.87809 A57 1.91620 -0.00000 0.00000 0.00646 0.00645 1.92265 A58 1.97050 0.00000 0.00000 0.00049 0.00048 1.97098 A59 1.91736 0.00000 0.00000 -0.00776 -0.00776 1.90961 A60 1.88920 0.00000 0.00000 0.00044 0.00043 1.88963 A61 1.87879 0.00000 0.00000 -0.00115 -0.00114 1.87765 A62 1.88927 -0.00000 0.00000 0.00148 0.00148 1.89074 A63 1.91448 -0.00001 0.00000 0.00178 0.00178 1.91626 A64 1.92816 0.00001 0.00000 0.00128 0.00128 1.92944 A65 1.96984 0.00000 0.00000 -0.00116 -0.00116 1.96868 A66 1.88041 -0.00000 0.00000 0.00032 0.00031 1.88073 A67 1.88711 0.00000 0.00000 -0.00008 -0.00008 1.88703 A68 1.88116 -0.00000 0.00000 -0.00216 -0.00216 1.87900 A69 1.13772 0.00000 0.00000 -0.01926 -0.02276 1.11497 A70 3.07685 -0.00006 0.00000 -0.03578 -0.03575 3.04109 A71 3.30532 -0.00004 0.00000 -0.00692 -0.00690 3.29842 D1 -3.02018 -0.00001 0.00000 0.02191 0.02020 -2.99998 D2 -0.60153 0.00000 0.00000 0.01314 0.01136 -0.59017 D3 1.11484 -0.00001 0.00000 0.01660 0.01260 1.12744 D4 -0.91824 -0.00000 0.00000 0.02046 0.01981 -0.89843 D5 1.50041 0.00001 0.00000 0.01169 0.01097 1.51138 D6 -3.06640 -0.00000 0.00000 0.01515 0.01221 -3.05419 D7 1.05570 -0.00000 0.00000 0.02119 0.02107 1.07676 D8 -2.80884 0.00001 0.00000 0.01243 0.01223 -2.79661 D9 -1.09246 -0.00000 0.00000 0.01588 0.01347 -1.07900 D10 0.95366 0.00000 0.00000 0.17406 0.17204 1.12570 D11 3.07648 0.00001 0.00000 0.17281 0.17147 -3.03523 D12 -1.06860 0.00000 0.00000 0.17052 0.16849 -0.90010 D13 -1.09156 -0.00000 0.00000 0.17556 0.17466 -0.91690 D14 1.03127 0.00000 0.00000 0.17430 0.17409 1.20535 D15 -3.11382 -0.00001 0.00000 0.17201 0.17111 -2.94271 D16 -3.13183 -0.00000 0.00000 0.17334 0.17157 -2.96026 D17 -1.00900 0.00000 0.00000 0.17209 0.17100 -0.83801 D18 1.12910 -0.00000 0.00000 0.16980 0.16802 1.29712 D19 -3.14004 0.00002 0.00000 0.02815 0.02756 -3.11248 D20 -0.88745 0.00002 0.00000 0.03013 0.02952 -0.85793 D21 1.07302 0.00001 0.00000 0.02588 0.02530 1.09831 D22 0.73318 0.00001 0.00000 0.03669 0.03644 0.76962 D23 2.98577 0.00001 0.00000 0.03867 0.03840 3.02416 D24 -1.33695 0.00000 0.00000 0.03441 0.03417 -1.30278 D25 -1.05413 0.00000 0.00000 0.02875 0.02961 -1.02452 D26 1.19846 -0.00000 0.00000 0.03073 0.03156 1.23002 D27 -3.12426 -0.00001 0.00000 0.02648 0.02734 -3.09692 D28 -0.52988 0.00001 0.00000 -0.07010 -0.06988 -0.59977 D29 -2.75023 0.00006 0.00000 -0.06450 -0.06505 -2.81528 D30 1.47862 0.00003 0.00000 -0.06796 -0.06854 1.41008 D31 1.62855 0.00009 0.00000 0.00632 0.00630 1.63485 D32 -0.54485 0.00005 0.00000 0.00606 0.00616 -0.53870 D33 -2.60043 0.00004 0.00000 -0.00505 -0.00513 -2.60556 D34 -0.99957 0.00000 0.00000 0.00963 0.00794 -0.99163 D35 1.02056 -0.00000 0.00000 0.00996 0.00827 1.02883 D36 -3.13307 -0.00001 0.00000 0.00977 0.00808 -3.12499 D37 1.12203 0.00000 0.00000 0.00799 0.00757 1.12959 D38 -3.14103 -0.00001 0.00000 0.00831 0.00789 -3.13314 D39 -1.01148 -0.00001 0.00000 0.00813 0.00771 -1.00377 D40 -3.12961 0.00001 0.00000 0.01468 0.01679 -3.11282 D41 -1.10948 0.00001 0.00000 0.01501 0.01712 -1.09237 D42 1.02007 0.00001 0.00000 0.01482 0.01693 1.03700 D43 0.40642 -0.00000 0.00000 -0.19224 -0.19581 0.21060 D44 -1.64511 -0.00001 0.00000 -0.19307 -0.19500 -1.84012 D45 2.57647 -0.00003 0.00000 -0.19731 -0.19939 2.37708 D46 1.01536 0.00000 0.00000 0.02006 0.02006 1.03542 D47 -3.13493 0.00001 0.00000 0.02036 0.02036 -3.11457 D48 -1.00101 0.00000 0.00000 0.01908 0.01908 -0.98193 D49 -1.12126 -0.00000 0.00000 0.01893 0.01893 -1.10233 D50 1.01163 -0.00000 0.00000 0.01923 0.01923 1.03086 D51 -3.13764 -0.00001 0.00000 0.01795 0.01795 -3.11969 D52 -3.13678 0.00000 0.00000 0.01845 0.01845 -3.11833 D53 -1.00389 0.00000 0.00000 0.01875 0.01875 -0.98514 D54 1.13003 -0.00000 0.00000 0.01747 0.01747 1.14750 D55 -1.04470 0.00001 0.00000 0.02203 0.02203 -1.02267 D56 1.04429 0.00001 0.00000 0.02169 0.02169 1.06598 D57 3.14134 0.00000 0.00000 0.02204 0.02204 -3.11980 D58 1.08574 0.00001 0.00000 0.02238 0.02238 1.10811 D59 -3.10846 0.00000 0.00000 0.02204 0.02204 -3.08642 D60 -1.01140 0.00000 0.00000 0.02239 0.02239 -0.98902 D61 3.10757 0.00001 0.00000 0.02378 0.02378 3.13135 D62 -1.08662 0.00001 0.00000 0.02344 0.02344 -1.06318 D63 1.01043 0.00001 0.00000 0.02379 0.02379 1.03422 D64 0.08601 -0.00000 0.00000 0.17354 0.17756 0.26358 D65 1.15521 0.00004 0.00000 0.01559 0.01559 1.17081 D66 -3.04802 0.00003 0.00000 0.01118 0.01119 -3.03684 D67 -0.96503 0.00003 0.00000 0.01096 0.01096 -0.95406 D68 3.08037 -0.00000 0.00000 -0.03013 -0.03013 3.05024 D69 -1.09347 -0.00000 0.00000 -0.02701 -0.02700 -1.12048 D70 0.97060 0.00000 0.00000 -0.02810 -0.02810 0.94250 D71 1.00058 0.00000 0.00000 -0.02534 -0.02534 0.97524 D72 3.10993 0.00001 0.00000 -0.02222 -0.02222 3.08771 D73 -1.10918 0.00001 0.00000 -0.02331 -0.02331 -1.13250 D74 -1.05091 0.00001 0.00000 -0.02677 -0.02677 -1.07768 D75 1.05843 0.00001 0.00000 -0.02365 -0.02364 1.03479 D76 3.12251 0.00001 0.00000 -0.02474 -0.02474 3.09777 D77 1.03754 0.00000 0.00000 0.10083 0.10083 1.13836 D78 -3.13597 0.00000 0.00000 0.10629 0.10629 -3.02967 D79 -1.02537 0.00000 0.00000 0.10302 0.10302 -0.92235 D80 -3.13921 -0.00001 0.00000 0.09711 0.09711 -3.04210 D81 -1.02953 -0.00001 0.00000 0.10257 0.10257 -0.92695 D82 1.08107 -0.00001 0.00000 0.09930 0.09930 1.18037 D83 -1.08345 -0.00001 0.00000 0.10043 0.10042 -0.98303 D84 1.02623 -0.00000 0.00000 0.10589 0.10589 1.13212 D85 3.13682 -0.00001 0.00000 0.10261 0.10262 -3.04374 D86 -0.99042 -0.00000 0.00000 0.00338 0.00338 -0.98703 D87 1.07998 -0.00001 0.00000 0.00566 0.00566 1.08564 D88 -3.09578 -0.00000 0.00000 0.00301 0.00301 -3.09277 D89 -3.13376 0.00000 0.00000 0.00135 0.00135 -3.13241 D90 -1.06336 -0.00000 0.00000 0.00363 0.00363 -1.05973 D91 1.04406 0.00000 0.00000 0.00098 0.00098 1.04504 D92 1.09507 0.00000 0.00000 0.00142 0.00142 1.09649 D93 -3.11771 -0.00000 0.00000 0.00369 0.00369 -3.11402 D94 -1.01029 0.00000 0.00000 0.00104 0.00104 -1.00925 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.660676 0.001800 NO RMS Displacement 0.139497 0.001200 NO Predicted change in Energy=-6.083010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060693 -0.237454 0.141251 2 6 0 0.183833 -0.074964 1.641114 3 6 0 1.510354 0.118332 2.169331 4 1 0 1.566145 0.203565 3.258121 5 1 0 2.243012 -0.608115 1.798702 6 1 0 -0.584539 0.559737 2.079915 7 6 0 -1.362663 -0.248477 -0.421250 8 1 0 -1.826850 0.733234 -0.243603 9 6 0 -1.411684 -0.564585 -1.921289 10 1 0 -0.793001 0.160670 -2.471171 11 1 0 -0.955282 -1.550255 -2.097923 12 6 0 -2.831137 -0.555818 -2.501885 13 1 0 -3.279226 0.436144 -2.347099 14 6 0 -2.875948 -0.909323 -3.992224 15 1 0 -2.268860 -0.211626 -4.582729 16 1 0 -2.485775 -1.919142 -4.170894 17 1 0 -3.899559 -0.873366 -4.383207 18 1 0 -3.455305 -1.263815 -1.938156 19 1 0 -1.953336 -0.984715 0.136817 20 1 0 0.613047 0.628222 -0.259259 21 1 0 0.612029 -1.130773 -0.179996 22 1 0 1.876211 1.223566 1.643913 23 8 0 2.306904 2.310308 0.848015 24 6 0 2.119972 3.551730 1.440212 25 6 0 3.038621 3.717867 2.681390 26 1 0 2.987901 4.722258 3.125769 27 1 0 2.766979 2.991367 3.457887 28 1 0 4.079704 3.521714 2.392615 29 6 0 2.489065 4.645720 0.407942 30 1 0 1.789685 4.619056 -0.438170 31 1 0 2.475630 5.658969 0.834355 32 1 0 3.493680 4.450728 0.013612 33 6 0 0.646209 3.768712 1.874397 34 1 0 -0.017712 3.645428 1.009931 35 1 0 0.354056 3.027974 2.628970 36 1 0 0.470275 4.766836 2.301133 37 35 0 -0.816523 -2.012775 2.511279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513656 0.000000 3 C 2.518175 1.440845 0.000000 4 H 3.489378 2.145478 1.093546 0.000000 5 H 2.765330 2.132909 1.096302 1.801910 0.000000 6 H 2.193229 1.088939 2.142758 2.477997 3.072133 7 C 1.530513 2.583622 3.885857 4.724408 4.249520 8 H 2.157119 2.871965 4.163806 4.904593 4.746999 9 C 2.555187 3.933970 5.073249 6.023604 5.215077 10 H 2.777057 4.233274 5.180877 6.196143 5.295301 11 H 2.787391 4.177853 5.203171 6.174194 5.128390 12 C 3.930675 5.146426 6.412743 7.286317 6.651674 13 H 4.219085 5.306586 6.590844 7.412840 6.983785 14 C 5.114771 6.464743 7.632855 8.575442 7.734939 15 H 5.267207 6.691083 7.744781 8.738339 7.825398 16 H 5.282724 6.656368 7.766518 8.724345 7.727631 17 H 6.046379 7.321474 8.554904 9.456405 8.718803 18 H 4.211840 5.240979 6.590868 7.373564 6.845792 19 H 2.148192 2.767318 4.164730 4.851937 4.529130 20 H 1.102224 2.071258 2.638786 3.668881 2.901812 21 H 1.097812 2.148145 2.808307 3.809389 2.616968 22 H 2.772846 2.133150 1.277285 1.934480 1.874449 23 O 3.469304 3.290283 2.680509 3.285682 3.070030 24 C 4.503981 4.116055 3.562509 3.849900 4.177076 25 C 5.564614 4.859790 3.943914 3.853716 4.486230 26 H 6.486497 5.751552 4.928901 4.738935 5.543361 27 H 5.361841 4.401783 3.390253 3.041998 3.997964 28 H 5.945791 5.355246 4.270179 4.251728 4.558691 29 C 5.460174 5.396264 4.955563 5.357989 5.440362 30 H 5.187565 5.379220 5.208992 5.762733 5.703719 31 H 6.409377 6.227454 5.780362 6.038480 6.345110 32 H 5.812121 5.838300 5.229758 5.681605 5.508413 33 C 4.404088 3.878410 3.762846 3.933351 4.659627 34 H 3.979639 3.778933 4.014923 4.405608 4.881154 35 H 4.115559 3.260838 3.164540 3.137240 4.180747 36 H 5.465872 4.894967 4.765262 4.789593 5.682001 37 Br 3.088415 2.347980 3.173783 3.338718 3.441161 6 7 8 9 10 6 H 0.000000 7 C 2.741261 0.000000 8 H 2.640487 1.100356 0.000000 9 C 4.237677 1.533768 2.161325 0.000000 10 H 4.573302 2.166585 2.521652 1.100515 0.000000 11 H 4.695087 2.161438 3.067972 1.100476 1.758667 12 C 5.223462 2.565134 2.787487 1.533628 2.160624 13 H 5.184117 2.801930 2.573394 2.161131 2.504515 14 C 6.654289 3.934285 4.225016 2.559625 2.792339 15 H 6.915400 4.259161 4.462751 2.818260 2.602968 16 H 6.988001 4.255859 4.784652 2.837114 3.174927 17 H 7.403721 4.745886 4.900369 3.513674 3.791546 18 H 5.264174 2.776881 3.084085 2.159999 3.066125 19 H 2.834531 1.096530 1.764104 2.169262 3.075692 20 H 2.628809 2.167550 2.442206 2.878310 2.662354 21 H 3.065420 2.176249 3.070292 2.729118 2.981847 22 H 2.585741 4.113649 4.185188 5.168985 5.018800 23 O 3.597572 4.650176 4.557051 5.455452 5.024674 24 C 4.083579 5.480452 5.133863 6.380935 5.940001 25 C 4.843846 6.688016 6.413768 7.702549 7.340563 26 H 5.584149 7.497797 7.102592 8.531111 8.150402 27 H 4.363978 6.526732 6.316918 7.683850 7.472619 28 H 5.534099 7.193854 7.043625 8.090918 7.661350 29 C 5.379386 6.283035 5.861670 6.912918 6.259147 30 H 5.334394 5.799177 5.311948 6.270449 5.539004 31 H 6.076037 7.155903 6.628438 7.838202 7.200121 32 H 6.003440 6.771684 6.495688 7.277349 6.553959 33 C 3.443036 5.044142 4.451525 6.117158 5.828658 34 H 3.314762 4.361154 3.650370 5.315959 4.986249 35 H 2.697149 4.794382 4.274793 6.060460 5.962265 36 H 4.342954 5.993696 5.293619 7.056534 6.751852 37 Br 2.618723 3.465652 4.018794 4.700972 5.435920 11 12 13 14 15 11 H 0.000000 12 C 2.161231 0.000000 13 H 3.067342 1.099423 0.000000 14 C 2.772747 1.532346 2.163181 0.000000 15 H 3.113146 2.182782 2.537417 1.097284 0.000000 16 H 2.603017 2.182549 3.082721 1.097220 1.769823 17 H 3.788070 2.186718 2.499073 1.096331 1.771126 18 H 2.521446 1.099380 1.757298 2.163450 3.083589 19 H 2.511973 2.813757 3.153832 4.231533 4.792842 20 H 3.253629 4.277117 4.421059 5.335931 5.263376 21 H 2.512144 4.192509 4.721592 5.171856 5.341199 22 H 5.450941 6.520197 6.567095 7.674520 7.616591 23 O 5.850158 6.770227 6.702693 7.788189 7.535963 24 C 6.928624 7.544903 7.293966 8.623895 8.348683 25 C 8.157585 8.921030 8.716112 10.046399 9.817214 26 H 9.065322 9.663839 9.359485 10.805797 10.554511 27 H 8.083846 8.912929 8.762627 10.127297 10.013508 28 H 8.440431 9.399049 9.281136 10.429830 10.143842 29 C 7.518842 7.989220 7.654017 8.888382 8.434362 30 H 6.953417 7.238110 6.843583 8.059925 7.548817 31 H 8.505428 8.826996 8.397495 9.750780 9.290795 32 H 7.762966 8.449648 8.219617 9.238454 8.721856 33 C 6.829019 7.067202 6.658535 8.288959 8.126204 34 H 6.126411 6.156191 5.675089 7.344169 7.156981 35 H 6.709550 7.022442 6.684279 8.353169 8.329664 36 H 7.828763 7.892968 7.376972 9.111658 8.926113 37 Br 4.634428 5.595820 5.972098 6.910455 7.461794 16 17 18 19 20 16 H 0.000000 17 H 1.771302 0.000000 18 H 2.520826 2.515569 0.000000 19 H 4.439934 4.922479 2.576687 0.000000 20 H 5.602915 6.294866 4.790615 3.056920 0.000000 21 H 5.113236 6.171521 4.433061 2.588977 1.760780 22 H 7.919313 8.607138 6.887913 4.670468 2.360525 23 O 8.126959 8.719040 7.330768 5.432552 2.631467 24 C 9.089987 9.472510 8.104724 6.234581 3.702151 25 C 10.452206 10.914500 9.398321 7.314968 4.906804 26 H 11.283201 11.624666 10.148464 8.119064 5.818890 27 H 10.483455 10.993710 9.270419 7.008574 4.903167 28 H 10.760487 11.353288 9.921352 7.860922 5.236644 29 C 9.424022 9.707211 8.704155 7.177062 4.483847 30 H 8.657992 8.837280 8.022970 6.763361 4.164521 31 H 10.348711 10.513677 9.528260 8.015038 5.474817 32 H 9.687065 10.116224 9.206183 7.696051 4.794169 33 C 8.871672 9.020561 7.528898 5.689630 3.796876 34 H 7.993543 8.035806 6.678992 5.093839 3.333501 35 H 8.875627 9.082088 7.334120 5.257048 3.764007 36 H 9.763589 9.776898 8.351676 6.605943 4.868687 37 Br 6.888150 7.637887 5.227005 2.826186 4.085880 21 22 23 24 25 21 H 0.000000 22 H 3.235385 0.000000 23 O 3.971202 1.414200 0.000000 24 C 5.179267 2.349737 1.388081 0.000000 25 C 6.130676 2.940934 2.424437 1.553075 0.000000 26 H 7.129574 3.958864 3.386654 2.228125 1.099476 27 H 5.905086 2.684975 2.736228 2.191720 1.097515 28 H 6.347341 3.270691 2.645017 2.179111 1.098053 29 C 6.102197 3.689763 2.383483 1.548749 2.516244 30 H 5.874867 3.983956 2.692973 2.185542 3.479028 31 H 7.113545 4.548350 3.352937 2.221264 2.737951 32 H 6.284470 3.960892 2.585742 2.174963 2.803784 33 C 5.312877 2.836159 2.436865 1.551636 2.525363 34 H 4.962318 3.139155 2.685629 2.182570 3.484278 35 H 5.025139 2.557964 2.738698 2.192242 2.772290 36 H 6.399835 3.868250 3.394008 2.222424 2.800238 37 Br 3.172011 4.298493 5.586707 6.382312 6.908786 26 27 28 29 30 26 H 0.000000 27 H 1.776258 0.000000 28 H 1.780690 1.771813 0.000000 29 C 2.764286 3.480845 2.780728 0.000000 30 H 3.761387 4.334020 3.802853 1.098066 0.000000 31 H 2.527930 3.752853 3.093395 1.099401 1.780803 32 H 3.164659 3.810625 2.620334 1.096708 1.770887 33 C 2.821118 2.758509 3.481156 2.513116 2.716355 34 H 3.830149 3.764942 4.326192 2.765304 2.512295 35 H 3.170891 2.551596 3.765647 3.479703 3.741647 36 H 2.649614 3.124935 3.819251 2.770262 3.044086 37 Br 7.759634 6.227278 7.390378 7.725703 7.711858 31 32 33 34 35 31 H 0.000000 32 H 1.780419 0.000000 33 C 2.828699 3.469260 0.000000 34 H 3.209661 3.737785 1.096947 0.000000 35 H 3.826729 4.326843 1.097008 1.772216 0.000000 36 H 2.639846 3.804426 1.099685 1.778451 1.773309 37 Br 8.515046 8.160458 5.997566 5.908249 5.176220 36 37 36 H 0.000000 37 Br 6.903849 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.704676 0.184370 -0.608189 2 6 0 0.041819 -1.009725 -0.053181 3 6 0 1.177006 -1.477192 -0.807410 4 1 0 1.675538 -2.358124 -0.393565 5 1 0 0.971179 -1.613500 -1.875555 6 1 0 0.186790 -0.976008 1.025538 7 6 0 -1.782890 0.785623 0.296477 8 1 0 -1.306641 1.194550 1.200219 9 6 0 -2.592744 1.892237 -0.390536 10 1 0 -1.912206 2.681446 -0.744302 11 1 0 -3.076114 1.481090 -1.289623 12 6 0 -3.661391 2.518836 0.513556 13 1 0 -3.176683 2.950997 1.400701 14 6 0 -4.491417 3.597193 -0.190919 15 1 0 -3.852399 4.407329 -0.564240 16 1 0 -5.032624 3.181184 -1.049944 17 1 0 -5.230891 4.041215 0.485812 18 1 0 -4.327950 1.727501 0.885206 19 1 0 -2.451166 -0.018869 0.625989 20 1 0 0.090107 0.927252 -0.785232 21 1 0 -1.119346 -0.064703 -1.593685 22 1 0 1.981140 -0.485495 -0.770502 23 8 0 2.710939 0.719189 -0.897351 24 6 0 3.691913 0.888578 0.069999 25 6 0 4.826207 -0.158335 -0.101433 26 1 0 5.667791 -0.001191 0.588415 27 1 0 4.439050 -1.171856 0.064170 28 1 0 5.210772 -0.113461 -1.128963 29 6 0 4.301663 2.302620 -0.095269 30 1 0 3.545114 3.068593 0.120762 31 1 0 5.165366 2.476171 0.562439 32 1 0 4.625735 2.440724 -1.133862 33 6 0 3.114235 0.771664 1.505337 34 1 0 2.304302 1.499071 1.640174 35 1 0 2.696491 -0.228913 1.671960 36 1 0 3.869074 0.951993 2.284443 37 35 0 -1.604237 -2.672163 0.146339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4386457 0.2477480 0.1679885 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1107.6388889882 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999969 -0.001577 -0.002450 -0.007334 Ang= -0.90 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21692163. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1231. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 2169 1231. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-14 for 2010 1977. Error on total polarization charges = 0.01075 SCF Done: E(RB3LYP) = -3080.64434659 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0068 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 0.000483863 0.000750488 0.000148103 2 6 0.000780730 0.001093806 -0.000748103 3 6 0.000366801 -0.000240271 0.000318971 4 1 -0.000486079 0.000367395 -0.000025422 5 1 0.000185595 -0.000034354 0.000281323 6 1 -0.000108096 -0.000306038 0.000183641 7 6 -0.000009411 0.000215327 -0.000218198 8 1 -0.000398060 -0.000397170 0.000546541 9 6 -0.000025968 0.000171668 0.000118297 10 1 0.000142346 -0.000101597 0.000011557 11 1 0.000002683 0.000022448 0.000006027 12 6 -0.000041964 -0.000035485 -0.000066832 13 1 -0.000010028 -0.000008152 0.000048890 14 6 -0.000054519 0.000031863 -0.000024678 15 1 -0.000062321 0.000053907 -0.000002280 16 1 0.000052055 0.000040850 -0.000012978 17 1 -0.000029372 -0.000075752 0.000026806 18 1 -0.000104145 0.000051112 -0.000057931 19 1 -0.000652002 -0.000246843 -0.000851150 20 1 -0.000006651 -0.000282882 -0.000205921 21 1 -0.000159736 -0.000292963 0.000684116 22 1 -0.000773175 -0.000209315 -0.000619145 23 8 0.000021153 -0.000338073 0.000478159 24 6 0.000466808 -0.000186587 -0.000120469 25 6 0.000199036 -0.000192595 -0.000555307 26 1 -0.000214171 -0.000048117 0.000089343 27 1 0.000029385 -0.000266739 -0.000158861 28 1 -0.000472621 0.000261352 0.000250032 29 6 0.000054637 0.000188516 -0.000446536 30 1 0.000356406 -0.000197381 -0.000026533 31 1 -0.000593097 0.000107040 -0.000222333 32 1 0.000481317 0.000292071 0.000353198 33 6 0.000233969 0.000287445 0.000897727 34 1 -0.000128783 -0.000068869 -0.000250067 35 1 0.000045970 -0.000140070 0.000107947 36 1 0.000006534 0.000027257 -0.000131206 37 35 0.000420908 -0.000293292 0.000193273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093806 RMS 0.000329041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001719418 RMS 0.000306873 Search for a saddle point. Step number 77 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 17 24 25 47 48 51 57 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03977 0.00069 0.00184 0.00213 0.00243 Eigenvalues --- 0.00306 0.00334 0.00352 0.00388 0.00570 Eigenvalues --- 0.00942 0.01223 0.01400 0.01699 0.02578 Eigenvalues --- 0.02966 0.03355 0.03661 0.03729 0.04018 Eigenvalues --- 0.04190 0.04260 0.04341 0.04370 0.04478 Eigenvalues --- 0.04537 0.04578 0.04591 0.04726 0.04729 Eigenvalues --- 0.04745 0.04869 0.04906 0.04915 0.04940 Eigenvalues --- 0.05449 0.05651 0.05948 0.06426 0.06812 Eigenvalues --- 0.06931 0.07106 0.07320 0.07953 0.08294 Eigenvalues --- 0.08773 0.09514 0.09994 0.10362 0.11047 Eigenvalues --- 0.11547 0.11722 0.11956 0.11980 0.12389 Eigenvalues --- 0.12456 0.12670 0.13160 0.13517 0.13803 Eigenvalues --- 0.14014 0.14374 0.14584 0.14773 0.15162 Eigenvalues --- 0.17044 0.17690 0.17932 0.19462 0.20088 Eigenvalues --- 0.22483 0.24216 0.24479 0.24988 0.26034 Eigenvalues --- 0.27580 0.31659 0.32705 0.32754 0.32840 Eigenvalues --- 0.33019 0.33047 0.33106 0.33226 0.33331 Eigenvalues --- 0.33444 0.33761 0.33947 0.34033 0.34070 Eigenvalues --- 0.34191 0.34232 0.34258 0.34356 0.34684 Eigenvalues --- 0.34804 0.34816 0.35195 0.35242 0.35419 Eigenvalues --- 0.35499 0.36418 0.39039 0.39538 0.40746 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71710 0.44817 0.39489 0.11942 -0.11643 D26 D22 A44 D2 D8 1 0.08436 -0.08175 -0.07651 0.07204 0.07017 RFO step: Lambda0=1.664394875D-06 Lambda=-8.97281002D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08950543 RMS(Int)= 0.00322521 Iteration 2 RMS(Cart)= 0.00525209 RMS(Int)= 0.00031127 Iteration 3 RMS(Cart)= 0.00001539 RMS(Int)= 0.00031115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86039 -0.00021 0.00000 -0.00243 -0.00222 2.85817 R2 2.89225 0.00096 0.00000 0.00256 0.00223 2.89448 R3 2.08290 -0.00015 0.00000 0.00017 0.00017 2.08307 R4 2.07456 -0.00004 0.00000 -0.00020 -0.00020 2.07436 R5 2.72280 -0.00010 0.00000 -0.00020 -0.00020 2.72261 R6 2.05780 -0.00003 0.00000 0.00011 0.00011 2.05790 R7 4.43704 0.00013 0.00000 0.00620 0.00615 4.44319 R8 2.06650 -0.00002 0.00000 -0.00004 -0.00004 2.06646 R9 2.07171 0.00006 0.00000 -0.00026 -0.00026 2.07145 R10 2.41372 -0.00039 0.00000 -0.01174 -0.01174 2.40198 R11 2.07937 -0.00009 0.00000 0.00012 0.00012 2.07950 R12 2.89840 -0.00011 0.00000 -0.00016 -0.00016 2.89824 R13 2.07214 0.00005 0.00000 0.00052 0.00047 2.07261 R14 2.07967 0.00001 0.00000 -0.00011 -0.00011 2.07956 R15 2.07960 -0.00003 0.00000 -0.00002 -0.00002 2.07958 R16 2.89814 0.00032 0.00000 0.00087 0.00087 2.89901 R17 2.07761 0.00002 0.00000 0.00007 0.00007 2.07768 R18 2.89571 -0.00001 0.00000 -0.00012 -0.00012 2.89559 R19 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 R20 2.07357 0.00000 0.00000 -0.00009 -0.00009 2.07348 R21 2.07345 -0.00003 0.00000 0.00000 0.00000 2.07345 R22 2.07176 0.00002 0.00000 0.00004 0.00004 2.07180 R23 5.34072 0.00031 0.00000 0.06891 0.06903 5.40975 R24 2.67245 -0.00023 0.00000 0.01293 0.01293 2.68538 R25 2.62309 -0.00018 0.00000 -0.00153 -0.00153 2.62156 R26 2.93489 -0.00059 0.00000 -0.00161 -0.00161 2.93327 R27 2.92671 0.00057 0.00000 0.00112 0.00112 2.92783 R28 2.93217 0.00001 0.00000 0.00136 0.00136 2.93352 R29 2.07771 -0.00001 0.00000 0.00031 0.00031 2.07801 R30 2.07400 0.00006 0.00000 -0.00016 -0.00016 2.07385 R31 2.07502 -0.00055 0.00000 -0.00119 -0.00119 2.07383 R32 2.07504 -0.00021 0.00000 -0.00104 -0.00104 2.07401 R33 2.07757 0.00001 0.00000 0.00024 0.00024 2.07781 R34 2.07248 0.00027 0.00000 0.00118 0.00118 2.07365 R35 2.07293 0.00028 0.00000 0.00096 0.00096 2.07389 R36 2.07305 0.00016 0.00000 0.00031 0.00031 2.07335 R37 2.07810 -0.00003 0.00000 -0.00033 -0.00033 2.07777 A1 2.02707 0.00003 0.00000 0.00243 0.00125 2.02832 A2 1.80799 -0.00005 0.00000 0.00461 0.00445 1.81244 A3 1.91395 -0.00018 0.00000 -0.00433 -0.00341 1.91053 A4 1.91575 0.00007 0.00000 -0.00305 -0.00223 1.91352 A5 1.93226 0.00004 0.00000 0.00004 -0.00012 1.93214 A6 1.85573 0.00009 0.00000 0.00040 0.00025 1.85597 A7 2.04043 0.00121 0.00000 0.00992 0.00973 2.05016 A8 1.98718 -0.00044 0.00000 0.00006 -0.00006 1.98713 A9 1.81725 -0.00024 0.00000 -0.00401 -0.00375 1.81350 A10 2.00833 -0.00040 0.00000 -0.00080 -0.00068 2.00765 A11 1.94669 -0.00075 0.00000 -0.01126 -0.01084 1.93585 A12 1.60188 0.00032 0.00000 0.00204 0.00147 1.60335 A13 2.00693 -0.00101 0.00000 -0.00845 -0.00842 1.99851 A14 1.98498 0.00050 0.00000 0.00458 0.00463 1.98960 A15 1.80183 0.00068 0.00000 0.01038 0.01039 1.81222 A16 1.93281 0.00029 0.00000 0.00107 0.00102 1.93383 A17 1.90446 0.00009 0.00000 -0.00232 -0.00231 1.90215 A18 1.81614 -0.00050 0.00000 -0.00464 -0.00469 1.81144 A19 1.90345 -0.00006 0.00000 0.00030 0.00013 1.90359 A20 1.97213 0.00036 0.00000 -0.00091 0.00012 1.97225 A21 1.89520 0.00017 0.00000 0.00924 0.00804 1.90324 A22 1.90529 -0.00009 0.00000 0.00106 0.00075 1.90604 A23 1.86463 -0.00008 0.00000 -0.00781 -0.00712 1.85751 A24 1.92000 -0.00032 0.00000 -0.00229 -0.00235 1.91765 A25 1.91227 0.00006 0.00000 -0.00027 -0.00027 1.91200 A26 1.90532 0.00018 0.00000 0.00138 0.00138 1.90670 A27 1.98085 -0.00044 0.00000 -0.00161 -0.00161 1.97923 A28 1.85138 -0.00011 0.00000 -0.00091 -0.00091 1.85046 A29 1.90434 0.00018 0.00000 0.00140 0.00140 1.90574 A30 1.90521 0.00015 0.00000 0.00005 0.00005 1.90526 A31 1.90613 -0.00007 0.00000 -0.00037 -0.00037 1.90576 A32 1.97572 0.00030 0.00000 0.00126 0.00126 1.97698 A33 1.90464 -0.00005 0.00000 0.00053 0.00053 1.90517 A34 1.91045 -0.00012 0.00000 -0.00043 -0.00043 1.91002 A35 1.85195 0.00001 0.00000 -0.00094 -0.00094 1.85101 A36 1.91086 -0.00009 0.00000 -0.00020 -0.00020 1.91065 A37 1.93964 -0.00001 0.00000 0.00009 0.00009 1.93973 A38 1.93938 0.00003 0.00000 0.00023 0.00023 1.93961 A39 1.94614 -0.00004 0.00000 -0.00051 -0.00051 1.94563 A40 1.87635 0.00001 0.00000 0.00012 0.00012 1.87647 A41 1.87947 0.00002 0.00000 0.00023 0.00023 1.87969 A42 1.87982 0.00000 0.00000 -0.00014 -0.00014 1.87967 A43 2.04334 -0.00036 0.00000 -0.03549 -0.03697 2.00637 A44 1.98902 -0.00045 0.00000 -0.00553 -0.00553 1.98349 A45 1.93581 0.00020 0.00000 0.00160 0.00159 1.93741 A46 1.89155 0.00002 0.00000 0.00267 0.00267 1.89422 A47 1.95234 -0.00017 0.00000 -0.00127 -0.00127 1.95107 A48 1.89245 0.00008 0.00000 0.00090 0.00090 1.89335 A49 1.89994 -0.00042 0.00000 -0.00406 -0.00406 1.89588 A50 1.89029 0.00030 0.00000 0.00024 0.00024 1.89053 A51 1.97517 -0.00006 0.00000 -0.00122 -0.00123 1.97394 A52 1.92646 -0.00028 0.00000 -0.00314 -0.00314 1.92331 A53 1.90872 0.00026 0.00000 0.00460 0.00461 1.91333 A54 1.88318 0.00014 0.00000 0.00002 0.00002 1.88320 A55 1.88938 -0.00003 0.00000 -0.00101 -0.00101 1.88836 A56 1.87809 -0.00003 0.00000 0.00082 0.00082 1.87891 A57 1.92265 0.00003 0.00000 -0.00509 -0.00509 1.91756 A58 1.97098 0.00008 0.00000 -0.00032 -0.00032 1.97066 A59 1.90961 -0.00000 0.00000 0.00618 0.00618 1.91579 A60 1.88963 -0.00013 0.00000 -0.00076 -0.00077 1.88886 A61 1.87765 0.00006 0.00000 0.00134 0.00135 1.87900 A62 1.89074 -0.00004 0.00000 -0.00129 -0.00129 1.88945 A63 1.91626 -0.00007 0.00000 -0.00157 -0.00157 1.91469 A64 1.92944 -0.00011 0.00000 -0.00133 -0.00133 1.92811 A65 1.96868 -0.00001 0.00000 0.00115 0.00115 1.96983 A66 1.88073 0.00008 0.00000 -0.00033 -0.00034 1.88039 A67 1.88703 0.00003 0.00000 0.00015 0.00015 1.88718 A68 1.87900 0.00011 0.00000 0.00196 0.00196 1.88096 A69 1.11497 0.00026 0.00000 0.01039 0.00959 1.12455 A70 3.04109 0.00172 0.00000 0.03556 0.03558 3.07668 A71 3.29842 0.00083 0.00000 0.01105 0.01106 3.30948 D1 -2.99998 -0.00034 0.00000 -0.00048 -0.00091 -3.00090 D2 -0.59017 -0.00007 0.00000 0.01044 0.00998 -0.58020 D3 1.12744 0.00004 0.00000 0.01084 0.00982 1.13726 D4 -0.89843 -0.00027 0.00000 0.00037 0.00018 -0.89824 D5 1.51138 0.00000 0.00000 0.01128 0.01107 1.52245 D6 -3.05419 0.00011 0.00000 0.01168 0.01091 -3.04327 D7 1.07676 -0.00027 0.00000 0.00129 0.00122 1.07799 D8 -2.79661 0.00000 0.00000 0.01221 0.01211 -2.78450 D9 -1.07900 0.00011 0.00000 0.01260 0.01196 -1.06704 D10 1.12570 -0.00031 0.00000 -0.09295 -0.09358 1.03212 D11 -3.03523 -0.00022 0.00000 -0.09199 -0.09244 -3.12767 D12 -0.90010 -0.00027 0.00000 -0.08891 -0.08959 -0.98969 D13 -0.91690 -0.00031 0.00000 -0.09825 -0.09850 -1.01540 D14 1.20535 -0.00023 0.00000 -0.09729 -0.09737 1.10798 D15 -2.94271 -0.00028 0.00000 -0.09421 -0.09452 -3.03722 D16 -2.96026 -0.00049 0.00000 -0.09691 -0.09738 -3.05764 D17 -0.83801 -0.00040 0.00000 -0.09595 -0.09624 -0.93425 D18 1.29712 -0.00046 0.00000 -0.09286 -0.09339 1.20373 D19 -3.11248 -0.00017 0.00000 -0.01941 -0.01962 -3.13210 D20 -0.85793 -0.00023 0.00000 -0.02146 -0.02168 -0.87961 D21 1.09831 -0.00021 0.00000 -0.01901 -0.01920 1.07911 D22 0.76962 -0.00044 0.00000 -0.03089 -0.03097 0.73865 D23 3.02416 -0.00050 0.00000 -0.03293 -0.03302 2.99114 D24 -1.30278 -0.00048 0.00000 -0.03048 -0.03054 -1.33332 D25 -1.02452 -0.00020 0.00000 -0.02655 -0.02627 -1.05079 D26 1.23002 -0.00025 0.00000 -0.02859 -0.02833 1.20170 D27 -3.09692 -0.00023 0.00000 -0.02614 -0.02584 -3.12276 D28 -0.59977 -0.00009 0.00000 0.02550 0.02562 -0.57415 D29 -2.81528 -0.00097 0.00000 0.02286 0.02272 -2.79256 D30 1.41008 -0.00049 0.00000 0.02554 0.02542 1.43549 D31 1.63485 -0.00066 0.00000 -0.01617 -0.01614 1.61871 D32 -0.53870 -0.00034 0.00000 -0.01849 -0.01842 -0.55712 D33 -2.60556 0.00006 0.00000 -0.00639 -0.00649 -2.61205 D34 -0.99163 0.00008 0.00000 0.00494 0.00456 -0.98707 D35 1.02883 0.00008 0.00000 0.00447 0.00409 1.03292 D36 -3.12499 0.00011 0.00000 0.00445 0.00407 -3.12092 D37 1.12959 0.00018 0.00000 0.00547 0.00534 1.13494 D38 -3.13314 0.00018 0.00000 0.00500 0.00488 -3.12826 D39 -1.00377 0.00021 0.00000 0.00498 0.00485 -0.99891 D40 -3.11282 -0.00015 0.00000 -0.00467 -0.00416 -3.11699 D41 -1.09237 -0.00015 0.00000 -0.00513 -0.00463 -1.09700 D42 1.03700 -0.00012 0.00000 -0.00516 -0.00465 1.03235 D43 0.21060 0.00005 0.00000 0.09380 0.09261 0.30322 D44 -1.84012 0.00008 0.00000 0.09286 0.09216 -1.74795 D45 2.37708 0.00041 0.00000 0.09733 0.09660 2.47368 D46 1.03542 -0.00011 0.00000 -0.01216 -0.01216 1.02326 D47 -3.11457 -0.00011 0.00000 -0.01212 -0.01212 -3.12669 D48 -0.98193 -0.00006 0.00000 -0.01114 -0.01114 -0.99307 D49 -1.10233 -0.00002 0.00000 -0.01174 -0.01174 -1.11407 D50 1.03086 -0.00002 0.00000 -0.01170 -0.01170 1.01917 D51 -3.11969 0.00004 0.00000 -0.01071 -0.01071 -3.13039 D52 -3.11833 -0.00007 0.00000 -0.01145 -0.01145 -3.12978 D53 -0.98514 -0.00007 0.00000 -0.01140 -0.01140 -0.99654 D54 1.14750 -0.00002 0.00000 -0.01042 -0.01042 1.13708 D55 -1.02267 -0.00005 0.00000 -0.01769 -0.01769 -1.04036 D56 1.06598 -0.00002 0.00000 -0.01733 -0.01733 1.04866 D57 -3.11980 -0.00003 0.00000 -0.01770 -0.01770 -3.13750 D58 1.10811 -0.00002 0.00000 -0.01761 -0.01761 1.09050 D59 -3.08642 0.00001 0.00000 -0.01725 -0.01725 -3.10367 D60 -0.98902 0.00000 0.00000 -0.01762 -0.01762 -1.00664 D61 3.13135 -0.00012 0.00000 -0.01910 -0.01910 3.11226 D62 -1.06318 -0.00010 0.00000 -0.01873 -0.01873 -1.08191 D63 1.03422 -0.00010 0.00000 -0.01910 -0.01910 1.01512 D64 0.26358 -0.00008 0.00000 -0.08030 -0.07913 0.18444 D65 1.17081 -0.00039 0.00000 -0.01265 -0.01265 1.15815 D66 -3.03684 -0.00015 0.00000 -0.00895 -0.00894 -3.04578 D67 -0.95406 0.00013 0.00000 -0.00769 -0.00769 -0.96175 D68 3.05024 0.00038 0.00000 0.03218 0.03218 3.08241 D69 -1.12048 0.00032 0.00000 0.02909 0.02909 -1.09138 D70 0.94250 0.00028 0.00000 0.03102 0.03102 0.97353 D71 0.97524 0.00018 0.00000 0.02740 0.02740 1.00264 D72 3.08771 0.00012 0.00000 0.02432 0.02432 3.11203 D73 -1.13250 0.00008 0.00000 0.02625 0.02625 -1.10625 D74 -1.07768 0.00000 0.00000 0.02886 0.02886 -1.04883 D75 1.03479 -0.00005 0.00000 0.02577 0.02578 1.06057 D76 3.09777 -0.00010 0.00000 0.02771 0.02770 3.12547 D77 1.13836 -0.00039 0.00000 -0.08424 -0.08425 1.05411 D78 -3.02967 -0.00048 0.00000 -0.08908 -0.08908 -3.11875 D79 -0.92235 -0.00048 0.00000 -0.08659 -0.08658 -1.00893 D80 -3.04210 -0.00009 0.00000 -0.08024 -0.08024 -3.12234 D81 -0.92695 -0.00018 0.00000 -0.08507 -0.08507 -1.01202 D82 1.18037 -0.00017 0.00000 -0.08258 -0.08257 1.09780 D83 -0.98303 -0.00037 0.00000 -0.08443 -0.08444 -1.06747 D84 1.13212 -0.00046 0.00000 -0.08927 -0.08927 1.04285 D85 -3.04374 -0.00046 0.00000 -0.08677 -0.08677 -3.13051 D86 -0.98703 -0.00006 0.00000 -0.00139 -0.00139 -0.98842 D87 1.08564 -0.00008 0.00000 -0.00360 -0.00360 1.08204 D88 -3.09277 -0.00003 0.00000 -0.00125 -0.00124 -3.09401 D89 -3.13241 0.00009 0.00000 0.00026 0.00026 -3.13215 D90 -1.05973 0.00007 0.00000 -0.00195 -0.00195 -1.06168 D91 1.04504 0.00012 0.00000 0.00041 0.00041 1.04545 D92 1.09649 0.00006 0.00000 0.00129 0.00129 1.09778 D93 -3.11402 0.00004 0.00000 -0.00092 -0.00092 -3.11494 D94 -1.00925 0.00008 0.00000 0.00144 0.00144 -1.00781 Item Value Threshold Converged? Maximum Force 0.001719 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.378874 0.001800 NO RMS Displacement 0.090912 0.001200 NO Predicted change in Energy=-5.418353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060587 -0.282692 0.168016 2 6 0 0.193237 -0.096895 1.663167 3 6 0 1.514403 0.133891 2.189468 4 1 0 1.555632 0.252145 3.275799 5 1 0 2.263045 -0.590366 1.848059 6 1 0 -0.591352 0.517803 2.101888 7 6 0 -1.367516 -0.334641 -0.383261 8 1 0 -1.884832 0.603086 -0.130317 9 6 0 -1.416491 -0.544178 -1.901775 10 1 0 -0.842427 0.250415 -2.401855 11 1 0 -0.911265 -1.488687 -2.154104 12 6 0 -2.842134 -0.568824 -2.467786 13 1 0 -3.343280 0.379552 -2.226429 14 6 0 -2.888456 -0.799047 -3.981964 15 1 0 -2.345368 -0.011135 -4.518793 16 1 0 -2.428895 -1.758541 -4.250424 17 1 0 -3.919218 -0.807144 -4.355389 18 1 0 -3.418488 -1.355167 -1.959731 19 1 0 -1.917195 -1.138128 0.121899 20 1 0 0.589087 0.587813 -0.253885 21 1 0 0.628836 -1.169127 -0.142283 22 1 0 1.874081 1.222692 1.641045 23 8 0 2.348673 2.297754 0.842066 24 6 0 2.133681 3.547008 1.405682 25 6 0 2.975248 3.726888 2.697501 26 1 0 2.876335 4.728313 3.140859 27 1 0 2.670910 2.991800 3.453400 28 1 0 4.035661 3.554472 2.473590 29 6 0 2.564889 4.628975 0.383985 30 1 0 1.968987 4.534829 -0.532848 31 1 0 2.445471 5.652266 0.768148 32 1 0 3.618267 4.484367 0.112661 33 6 0 0.637629 3.772642 1.753134 34 1 0 0.024541 3.639954 0.852619 35 1 0 0.301706 3.039654 2.497223 36 1 0 0.439491 4.775868 2.157116 37 35 0 -0.736875 -2.060686 2.561339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512479 0.000000 3 C 2.524558 1.440741 0.000000 4 H 3.489917 2.139750 1.093525 0.000000 5 H 2.787119 2.135839 1.096163 1.802415 0.000000 6 H 2.192186 1.088995 2.142257 2.461337 3.072467 7 C 1.531693 2.584635 3.891518 4.719939 4.269094 8 H 2.158300 2.832830 4.142022 4.854026 4.747966 9 C 2.556202 3.937016 5.078207 6.022866 5.253797 10 H 2.775585 4.209231 5.162216 6.163314 5.330351 11 H 2.791265 4.210530 5.232900 6.212883 5.186572 12 C 3.931299 5.147909 6.415859 7.280323 6.685046 13 H 4.214053 5.278532 6.569443 7.368180 6.998077 14 C 5.117207 6.469725 7.638201 8.574966 7.782717 15 H 5.275276 6.683449 7.740777 8.720251 7.880976 16 H 5.281880 6.678862 7.784799 8.750047 7.782700 17 H 6.047734 7.323916 8.558325 9.451512 8.760715 18 H 4.216809 5.268130 6.615630 7.398384 6.882152 19 H 2.155346 2.813111 4.203420 4.892899 4.555665 20 H 1.102312 2.073791 2.651835 3.674989 2.934009 21 H 1.097706 2.144546 2.814097 3.816050 2.639519 22 H 2.779345 2.137062 1.271072 1.927639 1.865832 23 O 3.514027 3.324824 2.682127 3.276658 3.059508 24 C 4.527266 4.136381 3.556289 3.832440 4.162967 25 C 5.565094 4.840531 3.911750 3.797838 4.457293 26 H 6.471199 5.715350 4.885563 4.668892 5.507795 27 H 5.322577 4.345553 3.332068 2.963292 3.946566 28 H 5.986712 5.362228 4.258855 4.207072 4.551169 29 C 5.517485 5.440117 4.956719 5.342080 5.429193 30 H 5.228930 5.424817 5.194797 5.746132 5.658871 31 H 6.424295 6.239108 5.774038 6.020086 6.337977 32 H 5.948530 5.926454 5.259849 5.672002 5.531831 33 C 4.392187 3.896009 3.768239 3.944000 4.656911 34 H 3.982101 3.827464 4.037243 4.437712 4.888498 35 H 4.064643 3.247361 3.163670 3.154159 4.176758 36 H 5.448772 4.903921 4.764917 4.791794 5.676032 37 Br 3.086293 2.351234 3.165866 3.333951 3.416158 6 7 8 9 10 6 H 0.000000 7 C 2.739536 0.000000 8 H 2.581299 1.100422 0.000000 9 C 4.223503 1.533685 2.161856 0.000000 10 H 4.518655 2.166271 2.524058 1.100458 0.000000 11 H 4.716123 2.162377 3.069049 1.100464 1.758008 12 C 5.208522 2.564096 2.784522 1.534091 2.162020 13 H 5.130940 2.794813 2.563342 2.161294 2.510322 14 C 6.635062 3.934412 4.220002 2.561020 2.790044 15 H 6.869481 4.261863 4.455118 2.827672 2.609342 16 H 6.993581 4.255463 4.780017 2.831217 3.157529 17 H 7.384213 4.744706 4.896805 3.514685 3.794913 18 H 5.291264 2.780867 3.087655 2.160799 3.067484 19 H 2.901780 1.096779 1.759684 2.167657 3.074494 20 H 2.635907 2.167015 2.477050 2.831836 2.603238 21 H 3.061192 2.177122 3.075615 2.769430 3.047192 22 H 2.605303 4.126869 4.201316 5.147938 4.966868 23 O 3.660482 4.716035 4.662616 5.457262 4.989764 24 C 4.133593 5.525025 5.212909 6.346716 5.849965 25 C 4.834626 6.696768 6.432345 7.660464 7.256992 26 H 5.552721 7.487536 7.098366 8.464968 8.037565 27 H 4.311565 6.487993 6.269271 7.608409 7.358175 28 H 5.546961 7.244385 7.109378 8.103624 7.647386 29 C 5.460291 6.378867 6.022649 6.916473 6.208260 30 H 5.443682 5.904775 5.520195 6.255537 5.454672 31 H 6.112600 7.190805 6.712152 7.774263 7.073839 32 H 6.116498 6.951748 6.738507 7.395472 6.644316 33 C 3.496570 5.045251 4.467245 6.017699 5.644518 34 H 3.418746 4.388921 3.719467 5.212506 4.778306 35 H 2.704362 4.740185 4.197830 5.928511 5.752379 36 H 4.381416 5.986325 5.295936 6.944218 6.550363 37 Br 2.623143 3.470967 3.957083 4.762464 5.475913 11 12 13 14 15 11 H 0.000000 12 C 2.161667 0.000000 13 H 3.067613 1.099463 0.000000 14 C 2.779561 1.532280 2.162838 0.000000 15 H 3.135533 2.182756 2.530494 1.097239 0.000000 16 H 2.602034 2.182657 3.082872 1.097222 1.769866 17 H 3.789187 2.186309 2.504480 1.096350 1.771252 18 H 2.518289 1.099381 1.756711 2.163245 3.083311 19 H 2.512962 2.808218 3.138744 4.230841 4.794733 20 H 3.189630 4.244108 4.404295 5.283490 5.211450 21 H 2.553714 4.220897 4.745501 5.220293 5.416704 22 H 5.432576 6.506513 6.548976 7.641166 7.567673 23 O 5.825921 6.790941 6.744886 7.764597 7.490247 24 C 6.877644 7.530111 7.295349 8.552005 8.235391 25 C 8.114509 8.886803 8.681793 9.974084 9.713736 26 H 9.001868 9.602992 9.295327 10.701361 10.411475 27 H 8.021897 8.839239 8.674951 10.028045 9.886178 28 H 8.445181 9.419280 9.306937 10.419727 10.115558 29 C 7.480061 8.024064 7.731643 8.846688 8.347363 30 H 6.870740 7.275861 6.953756 7.996335 7.427463 31 H 8.414300 8.782483 8.383236 9.624644 9.109226 32 H 7.831491 8.598269 8.413322 9.328336 8.787766 33 C 6.734030 6.983784 6.572489 8.137872 7.909001 34 H 6.018228 6.079205 5.608295 7.180771 6.913681 35 H 6.603939 6.896098 6.532607 8.178791 8.095603 36 H 7.723717 7.792594 7.269967 8.935503 8.674018 37 Br 4.753209 5.652422 5.972506 7.002560 7.544281 16 17 18 19 20 16 H 0.000000 17 H 1.771225 0.000000 18 H 2.527702 2.508034 0.000000 19 H 4.445667 4.915664 2.575689 0.000000 20 H 5.530453 6.252444 4.769250 3.066192 0.000000 21 H 5.154993 6.210160 4.440560 2.559888 1.760929 22 H 7.881164 8.581361 6.900886 4.717525 2.375929 23 O 8.075403 8.714378 7.379299 5.524632 2.687219 24 C 8.997637 9.422641 8.135350 6.325203 3.727837 25 C 10.371516 10.855153 9.401965 7.364652 4.925264 26 H 11.173889 11.533194 10.131612 8.155194 5.822330 27 H 10.388582 10.901327 9.234656 7.014692 4.884372 28 H 10.734568 11.355120 9.966105 7.936463 5.302741 29 C 9.338949 9.698283 8.780874 7.308709 4.543309 30 H 8.530430 8.821533 8.108818 6.907499 4.190571 31 H 10.191446 10.415559 9.535799 8.096910 5.489936 32 H 9.725151 10.236075 9.376081 7.890112 4.949083 33 C 8.720106 8.891194 7.518768 5.770937 3.764786 34 H 7.823307 7.902737 6.686927 5.209065 3.295243 35 H 8.718348 8.920333 7.281397 5.293349 3.696309 36 H 9.590761 9.621906 8.331988 6.683668 4.834781 37 Br 7.025264 7.716203 5.303667 2.862715 4.086344 21 22 23 24 25 21 H 0.000000 22 H 3.232907 0.000000 23 O 3.993249 1.421043 0.000000 24 C 5.186779 2.350581 1.387271 0.000000 25 C 6.127069 2.932518 2.424388 1.552220 0.000000 26 H 7.114075 3.942504 3.386812 2.226624 1.099638 27 H 5.866200 2.655053 2.721139 2.188611 1.097433 28 H 6.384484 3.286755 2.662168 2.181286 1.097424 29 C 6.135408 3.695967 2.385619 1.549341 2.516845 30 H 5.872279 3.962962 2.653122 2.181929 3.478575 31 H 7.117615 4.550776 3.356723 2.221661 2.776716 32 H 6.400287 4.002083 2.631573 2.180491 2.769232 33 C 5.292802 2.836127 2.435777 1.552355 2.521583 34 H 4.947955 3.144132 2.683878 2.182428 3.481065 35 H 4.978738 2.550834 2.734965 2.192031 2.767711 36 H 6.376993 3.866450 3.393432 2.223742 2.796862 37 Br 3.157470 4.294718 5.610036 6.404832 6.877093 26 27 28 29 30 26 H 0.000000 27 H 1.776333 0.000000 28 H 1.779659 1.771771 0.000000 29 C 2.776188 3.480357 2.772035 0.000000 30 H 3.789042 4.331721 3.777686 1.097518 0.000000 31 H 2.582458 3.786751 3.136555 1.099531 1.779970 32 H 3.127292 3.779653 2.571558 1.097330 1.771822 33 C 2.801944 2.763123 3.480413 2.514399 2.753027 34 H 3.814878 3.766621 4.327117 2.766070 2.549743 35 H 3.145561 2.555326 3.769352 3.480475 3.767851 36 H 2.628349 3.137273 3.811089 2.771801 3.103766 37 Br 7.712435 6.159252 7.369858 7.771363 7.771519 31 32 33 34 35 31 H 0.000000 32 H 1.780197 0.000000 33 C 2.787737 3.475903 0.000000 34 H 3.149197 3.765028 1.097456 0.000000 35 H 3.796205 4.332771 1.097171 1.772541 0.000000 36 H 2.592540 3.790697 1.099510 1.778819 1.774569 37 Br 8.534196 8.234137 6.047328 5.999731 5.205404 36 37 36 H 0.000000 37 Br 6.948792 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.731026 0.159589 -0.604510 2 6 0 0.017727 -1.021420 -0.028160 3 6 0 1.171291 -1.493656 -0.750669 4 1 0 1.669996 -2.354307 -0.296390 5 1 0 0.988593 -1.667966 -1.817352 6 1 0 0.135790 -0.982595 1.053719 7 6 0 -1.831449 0.758455 0.276689 8 1 0 -1.388745 1.093196 1.226895 9 6 0 -2.554709 1.937399 -0.386012 10 1 0 -1.822163 2.711072 -0.661357 11 1 0 -3.009334 1.599949 -1.329656 12 6 0 -3.639549 2.562717 0.500291 13 1 0 -3.183642 2.911002 1.438195 14 6 0 -4.374326 3.726882 -0.172543 15 1 0 -3.678486 4.531587 -0.441229 16 1 0 -4.873058 3.400348 -1.093703 17 1 0 -5.138933 4.153824 0.487063 18 1 0 -4.364766 1.786878 0.784496 19 1 0 -2.553702 -0.026898 0.530652 20 1 0 0.055828 0.912019 -0.777141 21 1 0 -1.127027 -0.105581 -1.593362 22 1 0 1.965341 -0.501216 -0.737543 23 8 0 2.729402 0.682845 -0.920770 24 6 0 3.687960 0.884090 0.061669 25 6 0 4.789320 -0.207760 -0.003589 26 1 0 5.599202 -0.047540 0.722789 27 1 0 4.354311 -1.196726 0.188952 28 1 0 5.229455 -0.227729 -1.008687 29 6 0 4.350709 2.264811 -0.172488 30 1 0 3.593675 3.057097 -0.111437 31 1 0 5.142441 2.488782 0.556872 32 1 0 4.789305 2.300235 -1.177731 33 6 0 3.065829 0.876390 1.483885 34 1 0 2.276875 1.636660 1.546751 35 1 0 2.608926 -0.097955 1.697601 36 1 0 3.802707 1.081955 2.273617 37 35 0 -1.617670 -2.702967 0.133622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4277714 0.2500173 0.1671167 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1106.0418895234 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999985 0.002751 0.001711 0.004467 Ang= 0.63 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21918627. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 2688 2433. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2692. Iteration 1 A^-1*A deviation from orthogonality is 4.76D-15 for 2002 1973. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -3080.64489015 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0068 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 -0.000049821 -0.000033164 -0.000051858 2 6 -0.000047255 0.000145312 0.000007941 3 6 0.000019676 0.000028249 -0.000044482 4 1 0.000012978 0.000071772 -0.000012253 5 1 -0.000001412 -0.000025179 0.000048464 6 1 -0.000021620 -0.000094974 0.000084377 7 6 -0.000047916 0.000129434 0.000125324 8 1 0.000033710 -0.000005094 0.000123031 9 6 -0.000020312 0.000127431 -0.000011857 10 1 -0.000003692 0.000000198 -0.000021416 11 1 -0.000008574 -0.000002765 0.000018588 12 6 0.000002838 -0.000003588 -0.000009798 13 1 0.000014830 -0.000005563 0.000014323 14 6 0.000001892 0.000015694 -0.000001744 15 1 -0.000005582 0.000008261 -0.000002591 16 1 0.000007471 0.000006688 -0.000004104 17 1 0.000001700 -0.000007433 0.000003492 18 1 0.000005273 -0.000021435 -0.000007224 19 1 0.000195929 -0.000246140 -0.000232087 20 1 0.000050760 -0.000063052 -0.000083911 21 1 -0.000049193 -0.000053973 0.000024393 22 1 0.000021319 -0.000008119 -0.000053644 23 8 -0.000062415 0.000098565 -0.000015849 24 6 0.000009635 0.000048689 0.000048556 25 6 0.000047975 -0.000024735 0.000006597 26 1 -0.000034038 -0.000012074 0.000034481 27 1 0.000011756 -0.000031633 -0.000023494 28 1 0.000074421 -0.000045923 -0.000014230 29 6 -0.000016588 -0.000042043 0.000048346 30 1 0.000022935 -0.000091690 -0.000073254 31 1 -0.000096459 0.000001500 -0.000009112 32 1 -0.000041485 0.000068071 0.000045085 33 6 0.000023021 0.000048540 0.000018681 34 1 0.000002110 -0.000009940 -0.000006930 35 1 -0.000002589 0.000012539 -0.000008438 36 1 -0.000013625 -0.000002815 -0.000004895 37 35 -0.000037653 0.000020389 0.000041493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246140 RMS 0.000058633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126427 RMS 0.000042058 Search for a saddle point. Step number 78 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 11 12 13 14 17 18 19 20 21 23 24 25 28 30 31 32 35 36 37 38 40 41 42 43 44 46 47 48 51 52 53 56 57 58 59 62 63 65 67 68 69 70 71 72 73 74 75 76 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03958 0.00051 0.00177 0.00245 0.00317 Eigenvalues --- 0.00345 0.00363 0.00402 0.00439 0.00597 Eigenvalues --- 0.00622 0.01197 0.01392 0.01698 0.02586 Eigenvalues --- 0.02945 0.03340 0.03564 0.03726 0.04016 Eigenvalues --- 0.04197 0.04262 0.04342 0.04366 0.04481 Eigenvalues --- 0.04534 0.04578 0.04586 0.04720 0.04732 Eigenvalues --- 0.04750 0.04870 0.04906 0.04912 0.04940 Eigenvalues --- 0.05438 0.05644 0.05934 0.06410 0.06811 Eigenvalues --- 0.06885 0.07107 0.07327 0.07918 0.08256 Eigenvalues --- 0.08779 0.09464 0.09949 0.10367 0.11025 Eigenvalues --- 0.11559 0.11690 0.11956 0.11973 0.12367 Eigenvalues --- 0.12440 0.12655 0.13151 0.13504 0.13803 Eigenvalues --- 0.13994 0.14363 0.14598 0.14774 0.15161 Eigenvalues --- 0.17044 0.17696 0.17946 0.19410 0.20062 Eigenvalues --- 0.22466 0.24228 0.24492 0.24986 0.26031 Eigenvalues --- 0.27567 0.31652 0.32679 0.32752 0.32841 Eigenvalues --- 0.33018 0.33046 0.33106 0.33227 0.33331 Eigenvalues --- 0.33443 0.33759 0.33947 0.34033 0.34073 Eigenvalues --- 0.34193 0.34232 0.34258 0.34356 0.34684 Eigenvalues --- 0.34804 0.34816 0.35195 0.35242 0.35419 Eigenvalues --- 0.35498 0.36416 0.39041 0.39533 0.40749 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71778 0.44835 0.39507 0.11862 -0.11645 D22 D26 D2 A44 D8 1 -0.08278 0.08239 0.07367 -0.07291 0.07182 RFO step: Lambda0=6.668861956D-10 Lambda=-1.63641465D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09268764 RMS(Int)= 0.00345892 Iteration 2 RMS(Cart)= 0.00683956 RMS(Int)= 0.00055866 Iteration 3 RMS(Cart)= 0.00003165 RMS(Int)= 0.00055847 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00055847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85817 0.00002 0.00000 -0.00118 -0.00111 2.85706 R2 2.89448 -0.00013 0.00000 -0.00205 -0.00260 2.89188 R3 2.08307 0.00000 0.00000 0.00069 0.00069 2.08375 R4 2.07436 0.00001 0.00000 0.00038 0.00038 2.07474 R5 2.72261 0.00003 0.00000 0.00045 0.00045 2.72306 R6 2.05790 0.00000 0.00000 -0.00031 -0.00031 2.05759 R7 4.44319 0.00002 0.00000 0.00259 0.00297 4.44616 R8 2.06646 0.00000 0.00000 0.00007 0.00007 2.06653 R9 2.07145 -0.00001 0.00000 -0.00013 -0.00013 2.07132 R10 2.40198 0.00001 0.00000 0.00136 0.00136 2.40334 R11 2.07950 0.00001 0.00000 0.00029 0.00029 2.07978 R12 2.89824 -0.00000 0.00000 0.00052 0.00052 2.89876 R13 2.07261 -0.00001 0.00000 -0.00032 -0.00072 2.07189 R14 2.07956 0.00001 0.00000 -0.00013 -0.00013 2.07944 R15 2.07958 -0.00001 0.00000 0.00009 0.00009 2.07967 R16 2.89901 -0.00002 0.00000 -0.00002 -0.00002 2.89899 R17 2.07768 -0.00001 0.00000 -0.00007 -0.00007 2.07762 R18 2.89559 0.00000 0.00000 0.00012 0.00012 2.89571 R19 2.07753 0.00001 0.00000 0.00006 0.00006 2.07759 R20 2.07348 0.00000 0.00000 0.00007 0.00007 2.07355 R21 2.07345 -0.00000 0.00000 -0.00003 -0.00003 2.07342 R22 2.07180 -0.00000 0.00000 -0.00003 -0.00003 2.07177 R23 5.40975 0.00002 0.00000 0.00847 0.00857 5.41832 R24 2.68538 -0.00000 0.00000 0.00151 0.00151 2.68689 R25 2.62156 -0.00011 0.00000 0.00032 0.00032 2.62188 R26 2.93327 0.00004 0.00000 0.00088 0.00088 2.93415 R27 2.92783 -0.00008 0.00000 -0.00149 -0.00149 2.92634 R28 2.93352 -0.00003 0.00000 -0.00146 -0.00146 2.93207 R29 2.07801 0.00000 0.00000 0.00025 0.00025 2.07827 R30 2.07385 0.00000 0.00000 -0.00026 -0.00026 2.07358 R31 2.07383 0.00009 0.00000 0.00128 0.00128 2.07511 R32 2.07401 0.00006 0.00000 0.00055 0.00055 2.07456 R33 2.07781 -0.00000 0.00000 -0.00007 -0.00007 2.07774 R34 2.07365 -0.00005 0.00000 -0.00067 -0.00067 2.07299 R35 2.07389 0.00001 0.00000 -0.00012 -0.00012 2.07377 R36 2.07335 -0.00002 0.00000 -0.00039 -0.00039 2.07296 R37 2.07777 -0.00000 0.00000 -0.00026 -0.00026 2.07752 A1 2.02832 -0.00002 0.00000 0.00862 0.00642 2.03474 A2 1.81244 -0.00001 0.00000 -0.00767 -0.00720 1.80524 A3 1.91053 0.00006 0.00000 0.00089 0.00182 1.91236 A4 1.91352 -0.00000 0.00000 0.00032 0.00152 1.91503 A5 1.93214 -0.00002 0.00000 -0.00118 -0.00113 1.93101 A6 1.85597 -0.00001 0.00000 -0.00222 -0.00253 1.85344 A7 2.05016 -0.00010 0.00000 -0.00695 -0.00673 2.04343 A8 1.98713 0.00004 0.00000 0.00157 0.00151 1.98864 A9 1.81350 0.00001 0.00000 0.00481 0.00404 1.81754 A10 2.00765 0.00004 0.00000 0.00353 0.00348 2.01113 A11 1.93585 0.00006 0.00000 0.00250 0.00353 1.93937 A12 1.60335 -0.00003 0.00000 -0.00410 -0.00458 1.59877 A13 1.99851 0.00005 0.00000 0.00404 0.00404 2.00255 A14 1.98960 -0.00003 0.00000 -0.00266 -0.00265 1.98695 A15 1.81222 0.00001 0.00000 0.00049 0.00049 1.81271 A16 1.93383 -0.00001 0.00000 -0.00050 -0.00051 1.93332 A17 1.90215 -0.00001 0.00000 -0.00029 -0.00030 1.90185 A18 1.81144 -0.00001 0.00000 -0.00149 -0.00149 1.80995 A19 1.90359 -0.00000 0.00000 -0.00023 -0.00014 1.90345 A20 1.97225 -0.00004 0.00000 -0.00278 -0.00123 1.97102 A21 1.90324 -0.00000 0.00000 -0.00013 -0.00289 1.90035 A22 1.90604 0.00000 0.00000 0.00063 0.00002 1.90606 A23 1.85751 0.00002 0.00000 0.00149 0.00221 1.85971 A24 1.91765 0.00003 0.00000 0.00127 0.00223 1.91987 A25 1.91200 -0.00000 0.00000 -0.00071 -0.00071 1.91129 A26 1.90670 -0.00002 0.00000 0.00021 0.00021 1.90691 A27 1.97923 0.00004 0.00000 0.00150 0.00150 1.98074 A28 1.85046 0.00001 0.00000 0.00019 0.00019 1.85065 A29 1.90574 -0.00002 0.00000 -0.00066 -0.00066 1.90508 A30 1.90526 -0.00001 0.00000 -0.00061 -0.00061 1.90465 A31 1.90576 -0.00001 0.00000 -0.00027 -0.00027 1.90549 A32 1.97698 -0.00001 0.00000 -0.00079 -0.00079 1.97619 A33 1.90517 0.00000 0.00000 0.00043 0.00043 1.90560 A34 1.91002 0.00000 0.00000 0.00034 0.00034 1.91036 A35 1.85101 0.00000 0.00000 0.00043 0.00043 1.85144 A36 1.91065 0.00000 0.00000 -0.00006 -0.00006 1.91059 A37 1.93973 0.00000 0.00000 -0.00034 -0.00034 1.93939 A38 1.93961 -0.00000 0.00000 0.00016 0.00016 1.93977 A39 1.94563 -0.00000 0.00000 0.00021 0.00021 1.94583 A40 1.87647 -0.00000 0.00000 -0.00012 -0.00012 1.87635 A41 1.87969 -0.00000 0.00000 0.00002 0.00002 1.87972 A42 1.87967 0.00000 0.00000 0.00006 0.00006 1.87973 A43 2.00637 -0.00001 0.00000 -0.02594 -0.03062 1.97575 A44 1.98349 -0.00003 0.00000 -0.01143 -0.01143 1.97206 A45 1.93741 -0.00009 0.00000 -0.00517 -0.00517 1.93224 A46 1.89422 -0.00001 0.00000 0.00018 0.00018 1.89441 A47 1.95107 0.00004 0.00000 0.00111 0.00111 1.95218 A48 1.89335 0.00010 0.00000 0.00545 0.00545 1.89880 A49 1.89588 0.00006 0.00000 0.00274 0.00275 1.89863 A50 1.89053 -0.00011 0.00000 -0.00415 -0.00416 1.88637 A51 1.97394 0.00003 0.00000 0.00232 0.00231 1.97626 A52 1.92331 -0.00004 0.00000 -0.00347 -0.00347 1.91985 A53 1.91333 -0.00000 0.00000 0.00103 0.00102 1.91435 A54 1.88320 0.00000 0.00000 -0.00021 -0.00021 1.88299 A55 1.88836 0.00002 0.00000 0.00145 0.00144 1.88981 A56 1.87891 -0.00001 0.00000 -0.00122 -0.00122 1.87770 A57 1.91756 -0.00005 0.00000 -0.00296 -0.00296 1.91461 A58 1.97066 -0.00001 0.00000 -0.00036 -0.00036 1.97029 A59 1.91579 0.00004 0.00000 0.00369 0.00369 1.91948 A60 1.88886 0.00003 0.00000 0.00107 0.00107 1.88994 A61 1.87900 -0.00001 0.00000 -0.00114 -0.00113 1.87787 A62 1.88945 0.00000 0.00000 -0.00036 -0.00036 1.88909 A63 1.91469 -0.00003 0.00000 -0.00366 -0.00366 1.91103 A64 1.92811 0.00002 0.00000 0.00316 0.00316 1.93127 A65 1.96983 0.00001 0.00000 -0.00012 -0.00012 1.96971 A66 1.88039 0.00000 0.00000 0.00011 0.00011 1.88050 A67 1.88718 0.00000 0.00000 0.00002 0.00001 1.88719 A68 1.88096 -0.00000 0.00000 0.00051 0.00051 1.88147 A69 1.12455 -0.00002 0.00000 0.02160 0.01954 1.14409 A70 3.07668 -0.00003 0.00000 -0.00401 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1.03207 D36 -3.12092 0.00001 0.00000 0.00037 -0.00046 -3.12138 D37 1.13494 -0.00002 0.00000 -0.00167 -0.00179 1.13315 D38 -3.12826 -0.00002 0.00000 -0.00172 -0.00184 -3.13010 D39 -0.99891 -0.00002 0.00000 -0.00133 -0.00145 -1.00036 D40 -3.11699 0.00002 0.00000 0.00121 0.00216 -3.11483 D41 -1.09700 0.00002 0.00000 0.00116 0.00211 -1.09489 D42 1.03235 0.00002 0.00000 0.00155 0.00250 1.03484 D43 0.30322 0.00013 0.00000 0.14314 0.14200 0.44521 D44 -1.74795 0.00012 0.00000 0.14267 0.14245 -1.60550 D45 2.47368 0.00009 0.00000 0.14040 0.13998 2.61366 D46 1.02326 -0.00000 0.00000 -0.00103 -0.00103 1.02223 D47 -3.12669 -0.00001 0.00000 -0.00132 -0.00132 -3.12801 D48 -0.99307 -0.00001 0.00000 -0.00163 -0.00163 -0.99470 D49 -1.11407 -0.00001 0.00000 -0.00066 -0.00066 -1.11473 D50 1.01917 -0.00002 0.00000 -0.00095 -0.00095 1.01822 D51 -3.13039 -0.00001 0.00000 -0.00126 -0.00126 -3.13165 D52 -3.12978 -0.00001 0.00000 -0.00019 -0.00019 -3.12996 D53 -0.99654 -0.00001 0.00000 -0.00048 -0.00048 -0.99702 D54 1.13708 -0.00001 0.00000 -0.00079 -0.00079 1.13629 D55 -1.04036 0.00000 0.00000 0.02375 0.02375 -1.01661 D56 1.04866 -0.00000 0.00000 0.02348 0.02348 1.07214 D57 -3.13750 -0.00000 0.00000 0.02381 0.02381 -3.11369 D58 1.09050 -0.00001 0.00000 0.02311 0.02311 1.11361 D59 -3.10367 -0.00001 0.00000 0.02285 0.02285 -3.08082 D60 -1.00664 -0.00001 0.00000 0.02317 0.02317 -0.98346 D61 3.11226 0.00000 0.00000 0.02379 0.02379 3.13604 D62 -1.08191 -0.00000 0.00000 0.02352 0.02352 -1.05839 D63 1.01512 -0.00000 0.00000 0.02385 0.02385 1.03897 D64 0.18444 -0.00009 0.00000 -0.14088 -0.13931 0.04513 D65 1.15815 0.00002 0.00000 0.03769 0.03769 1.19584 D66 -3.04578 0.00009 0.00000 0.04139 0.04140 -3.00439 D67 -0.96175 -0.00002 0.00000 0.03705 0.03704 -0.92471 D68 3.08241 0.00001 0.00000 0.00345 0.00345 3.08586 D69 -1.09138 0.00001 0.00000 0.00227 0.00227 -1.08911 D70 0.97353 -0.00003 0.00000 -0.00068 -0.00068 0.97284 D71 1.00264 0.00001 0.00000 0.00291 0.00292 1.00555 D72 3.11203 0.00001 0.00000 0.00173 0.00174 3.11377 D73 -1.10625 -0.00003 0.00000 -0.00122 -0.00122 -1.10746 D74 -1.04883 0.00005 0.00000 0.00332 0.00332 -1.04551 D75 1.06057 0.00004 0.00000 0.00215 0.00214 1.06271 D76 3.12547 0.00001 0.00000 -0.00081 -0.00082 3.12466 D77 1.05411 -0.00005 0.00000 -0.01181 -0.01181 1.04230 D78 -3.11875 -0.00005 0.00000 -0.01278 -0.01278 -3.13154 D79 -1.00893 -0.00003 0.00000 -0.01087 -0.01087 -1.01980 D80 -3.12234 -0.00010 0.00000 -0.01475 -0.01475 -3.13709 D81 -1.01202 -0.00010 0.00000 -0.01572 -0.01571 -1.02774 D82 1.09780 -0.00008 0.00000 -0.01381 -0.01380 1.08399 D83 -1.06747 -0.00003 0.00000 -0.01079 -0.01079 -1.07826 D84 1.04285 -0.00003 0.00000 -0.01176 -0.01176 1.03109 D85 -3.13051 -0.00001 0.00000 -0.00984 -0.00985 -3.14036 D86 -0.98842 0.00000 0.00000 0.00903 0.00904 -0.97939 D87 1.08204 0.00000 0.00000 0.00883 0.00883 1.09087 D88 -3.09401 0.00001 0.00000 0.01166 0.01166 -3.08235 D89 -3.13215 0.00005 0.00000 0.01293 0.01293 -3.11921 D90 -1.06168 0.00005 0.00000 0.01273 0.01272 -1.04895 D91 1.04545 0.00006 0.00000 0.01556 0.01556 1.06101 D92 1.09778 -0.00005 0.00000 0.00724 0.00725 1.10503 D93 -3.11494 -0.00005 0.00000 0.00704 0.00704 -3.10790 D94 -1.00781 -0.00004 0.00000 0.00987 0.00987 -0.99794 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.296887 0.001800 NO RMS Displacement 0.089981 0.001200 NO Predicted change in Energy=-9.892719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031336 -0.298572 0.214712 2 6 0 0.139830 -0.083108 1.707235 3 6 0 1.456361 0.157686 2.241265 4 1 0 1.489656 0.315328 3.322894 5 1 0 2.201928 -0.584491 1.933480 6 1 0 -0.650514 0.540321 2.122255 7 6 0 -1.382425 -0.415186 -0.359356 8 1 0 -1.971918 0.458771 -0.043188 9 6 0 -1.399975 -0.508732 -1.890358 10 1 0 -0.884212 0.364272 -2.317804 11 1 0 -0.820545 -1.389188 -2.206876 12 6 0 -2.812860 -0.597781 -2.481315 13 1 0 -3.388713 0.287409 -2.175418 14 6 0 -2.822765 -0.710039 -4.009511 15 1 0 -2.315056 0.145687 -4.472089 16 1 0 -2.307155 -1.619375 -4.342845 17 1 0 -3.845461 -0.743441 -4.403115 18 1 0 -3.332201 -1.463965 -2.046898 19 1 0 -1.870581 -1.295234 0.075736 20 1 0 0.533183 0.587106 -0.209099 21 1 0 0.640128 -1.164383 -0.077078 22 1 0 1.832235 1.222702 1.656527 23 8 0 2.316268 2.270319 0.825957 24 6 0 2.133253 3.529290 1.379573 25 6 0 3.044145 3.720276 2.622403 26 1 0 2.973312 4.726002 3.061714 27 1 0 2.776005 2.993417 3.399466 28 1 0 4.091010 3.538508 2.345166 29 6 0 2.507765 4.593057 0.318371 30 1 0 1.868595 4.474287 -0.566243 31 1 0 2.397740 5.622798 0.687718 32 1 0 3.547349 4.452643 -0.002422 33 6 0 0.658618 3.766603 1.799742 34 1 0 0.001830 3.611961 0.934305 35 1 0 0.358793 3.054537 2.578456 36 1 0 0.482555 4.780763 2.185887 37 35 0 -0.810908 -2.023319 2.638568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511893 0.000000 3 C 2.519084 1.440980 0.000000 4 H 3.487745 2.142693 1.093563 0.000000 5 H 2.783411 2.134202 1.096096 1.802075 0.000000 6 H 2.192574 1.088830 2.144643 2.464241 3.072013 7 C 1.530318 2.588114 3.892315 4.726676 4.258327 8 H 2.157106 2.795906 4.130674 4.830484 4.734616 9 C 2.554240 3.936348 5.066861 6.017229 5.253683 10 H 2.773306 4.177289 5.128944 6.120058 5.338335 11 H 2.789128 4.236558 5.230973 6.230630 5.188971 12 C 3.930335 5.150458 6.410907 7.282461 6.681218 13 H 4.213411 5.259553 6.557336 7.350558 6.992747 14 C 5.114613 6.469250 7.624701 8.568110 7.783472 15 H 5.260135 6.653033 7.700185 8.675619 7.871951 16 H 5.290027 6.704575 7.789256 8.770542 7.797119 17 H 6.045808 7.324955 8.548048 9.448581 8.760628 18 H 4.217393 5.296724 6.629361 7.433092 6.873388 19 H 2.151729 2.858809 4.227178 4.942584 4.532295 20 H 1.102675 2.067909 2.653478 3.669288 2.957700 21 H 1.097906 2.145513 2.790845 3.804083 2.611098 22 H 2.763393 2.138211 1.271794 1.928074 1.865293 23 O 3.491953 3.324478 2.684355 3.277191 3.064249 24 C 4.519677 4.138903 3.545196 3.810548 4.151472 25 C 5.570021 4.872197 3.918976 3.807992 4.440153 26 H 6.481280 5.743760 4.883011 4.660848 5.483547 27 H 5.339761 4.390679 3.335305 2.971989 3.908977 28 H 5.978543 5.397674 4.287439 4.255807 4.553816 29 C 5.483747 5.422415 4.947271 5.325662 5.432229 30 H 5.173548 5.378400 5.165761 5.706656 5.652518 31 H 6.394233 6.220525 5.759093 5.994832 6.334090 32 H 5.914688 5.925129 5.277597 5.692909 5.561528 33 C 4.408112 3.885612 3.722314 3.862890 4.618626 34 H 3.976299 3.777565 3.969360 4.334371 4.842415 35 H 4.115563 3.263708 3.116104 3.055537 4.129850 36 H 5.467063 4.899369 4.724850 4.716689 5.639672 37 Br 3.091796 2.352807 3.170983 3.351143 3.412411 6 7 8 9 10 6 H 0.000000 7 C 2.758094 0.000000 8 H 2.538090 1.100574 0.000000 9 C 4.214650 1.533958 2.162226 0.000000 10 H 4.449689 2.165938 2.523076 1.100390 0.000000 11 H 4.742709 2.162803 3.069553 1.100511 1.758119 12 C 5.211897 2.565578 2.787104 1.534080 2.161473 13 H 5.102126 2.795874 2.565752 2.161059 2.509723 14 C 6.624246 3.935117 4.221585 2.560403 2.788191 15 H 6.812621 4.254286 4.453193 2.816197 2.595388 16 H 7.014718 4.263025 4.787289 2.840985 3.171816 17 H 7.378088 4.746186 4.895349 3.514176 3.787420 18 H 5.347004 2.783768 3.092271 2.161127 3.067327 19 H 3.007668 1.096397 1.760950 2.169235 3.075047 20 H 2.615060 2.167192 2.513867 2.786502 2.550549 21 H 3.067383 2.175247 3.075477 2.807114 3.111471 22 H 2.616599 4.132856 4.236059 5.101514 4.889917 23 O 3.670842 4.721995 4.735573 5.376984 4.874353 24 C 4.151490 5.562621 5.320222 6.283453 5.726519 25 C 4.900282 6.751848 6.550089 7.615755 7.148453 26 H 5.615570 7.556982 7.232218 8.429182 7.927445 27 H 4.403405 6.560476 6.388979 7.595136 7.279887 28 H 5.614345 7.273557 7.207504 8.029368 7.521429 29 C 5.445493 6.377726 6.106603 6.795379 6.028063 30 H 5.389807 5.875277 5.580994 6.104697 5.247679 31 H 6.097648 7.200226 6.804065 7.659294 6.888864 32 H 6.119033 6.937278 6.812854 7.256416 6.458676 33 C 3.496675 5.129807 4.610625 6.011085 5.559709 34 H 3.357342 4.450576 3.846268 5.188824 4.680679 35 H 2.747381 4.868425 4.363855 5.980005 5.723281 36 H 4.389674 6.079004 5.447277 6.938188 6.454198 37 Br 2.620030 3.449678 3.834127 4.811668 5.501962 11 12 13 14 15 11 H 0.000000 12 C 2.161241 0.000000 13 H 3.067157 1.099427 0.000000 14 C 2.778421 1.532346 2.163122 0.000000 15 H 3.117787 2.182598 2.539197 1.097276 0.000000 16 H 2.612539 2.182817 3.082748 1.097204 1.769805 17 H 3.793491 2.186504 2.496778 1.096333 1.771284 18 H 2.517857 1.099412 1.756992 2.163279 3.083360 19 H 2.514303 2.812976 3.142798 4.235369 4.791296 20 H 3.119203 4.214608 4.397442 5.233365 5.145911 21 H 2.592324 4.245529 4.768888 5.259476 5.455778 22 H 5.365174 6.481728 6.543461 7.583436 7.477962 23 O 5.694705 6.743293 6.744405 7.659892 7.350681 24 C 6.766015 7.510206 7.323924 8.460275 8.091858 25 C 8.022741 8.888085 8.728420 9.901041 9.582825 26 H 8.918909 9.620167 9.359702 10.637071 10.281260 27 H 7.973296 8.872186 8.741027 9.997737 9.797440 28 H 8.314244 9.384414 9.324784 10.306909 9.951075 29 C 7.296696 7.943053 7.715312 8.675710 8.123251 30 H 6.656087 7.163058 6.910766 7.793728 7.176026 31 H 8.240387 8.711413 8.375378 9.456345 8.878783 32 H 7.620046 8.491404 8.377353 9.126248 8.537891 33 C 6.695005 7.030395 6.654891 8.118360 7.828770 34 H 5.962785 6.108262 5.676161 7.148380 6.827306 35 H 6.636033 7.000006 6.655834 8.227737 8.082145 36 H 7.685228 7.846736 7.361924 8.913866 8.581328 37 Br 4.886772 5.679188 5.929504 7.068892 7.584754 16 17 18 19 20 16 H 0.000000 17 H 1.771236 0.000000 18 H 2.519176 2.516813 0.000000 19 H 4.451913 4.925924 2.582708 0.000000 20 H 5.479410 6.207467 4.746114 3.066336 0.000000 21 H 5.204831 6.245983 4.444023 2.518757 1.759710 22 H 7.823325 8.533535 6.899633 4.748658 2.360525 23 O 7.951244 8.625129 7.355500 5.550289 2.661567 24 C 8.886621 9.350975 8.157481 6.403648 3.706825 25 C 10.279249 10.805061 9.451800 7.469631 4.913154 26 H 11.089393 11.494962 10.206523 8.284603 5.812307 27 H 10.346967 10.894410 9.318868 7.143561 4.882860 28 H 10.595743 11.263302 9.970910 8.003496 5.281400 29 C 9.138091 9.546420 8.739978 7.341714 4.497204 30 H 8.296525 8.636939 8.031405 6.905139 4.125658 31 H 9.994582 10.267577 9.514860 8.151825 5.444175 32 H 9.485984 10.050822 9.301309 7.899251 4.906148 33 C 8.691142 8.893968 7.621163 5.915339 3.763028 34 H 7.781170 7.890452 6.765232 5.321994 3.277111 35 H 8.766821 8.991258 7.445415 5.491286 3.726807 36 H 9.558692 9.626188 8.453725 6.848921 4.829625 37 Br 7.151368 7.773796 5.350084 2.867251 4.090245 21 22 23 24 25 21 H 0.000000 22 H 3.181930 0.000000 23 O 3.927098 1.421843 0.000000 24 C 5.136324 2.342577 1.387441 0.000000 25 C 6.076708 2.939306 2.420619 1.552683 0.000000 26 H 7.070530 3.943314 3.385365 2.228771 1.099772 27 H 5.825429 2.657812 2.712411 2.186380 1.097293 28 H 6.316094 3.307454 2.658197 2.182950 1.098102 29 C 6.065687 3.688672 2.385252 1.548550 2.521510 30 H 5.791633 3.938888 2.645015 2.179280 3.481079 31 H 7.052654 4.540840 3.356316 2.220673 2.789343 32 H 6.325226 4.015750 2.638998 2.182237 2.771152 33 C 5.276118 2.805231 2.436171 1.551583 2.523818 34 H 4.923797 3.095246 2.677380 2.179005 3.480960 35 H 4.993025 2.525194 2.741890 2.193495 2.766994 36 H 6.363222 3.842091 3.393264 2.222866 2.806586 37 Br 3.196562 4.299681 5.612496 6.409729 6.917411 26 27 28 29 30 26 H 0.000000 27 H 1.776193 0.000000 28 H 1.781245 1.771416 0.000000 29 C 2.785739 3.481946 2.779683 0.000000 30 H 3.800767 4.329343 3.780359 1.097809 0.000000 31 H 2.602188 3.796091 3.155719 1.099495 1.780867 32 H 3.129405 3.781158 2.577282 1.096977 1.771038 33 C 2.805500 2.764102 3.482935 2.509349 2.750044 34 H 3.820558 3.762401 4.326352 2.760732 2.545597 35 H 3.140548 2.553567 3.770689 3.477515 3.766208 36 H 2.640823 3.150761 3.819623 2.761219 3.096652 37 Br 7.749368 6.213899 7.419488 7.757147 7.724599 31 32 33 34 35 31 H 0.000000 32 H 1.779650 0.000000 33 C 2.776077 3.473214 0.000000 34 H 3.137620 3.762301 1.097390 0.000000 35 H 3.785255 4.333881 1.096963 1.772392 0.000000 36 H 2.573221 3.780122 1.099375 1.778666 1.774622 37 Br 8.518470 8.240590 6.032109 5.943183 5.211184 36 37 36 H 0.000000 37 Br 6.940713 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.737194 0.147816 -0.599526 2 6 0 0.002491 -1.034963 -0.016672 3 6 0 1.163734 -1.499811 -0.732112 4 1 0 1.673167 -2.351810 -0.273357 5 1 0 0.983928 -1.682242 -1.797859 6 1 0 0.107890 -1.000064 1.066483 7 6 0 -1.883455 0.719070 0.238108 8 1 0 -1.511718 0.945567 1.248936 9 6 0 -2.494326 1.987488 -0.370972 10 1 0 -1.707583 2.744252 -0.509552 11 1 0 -2.876950 1.758992 -1.377209 12 6 0 -3.626336 2.587044 0.473118 13 1 0 -3.241863 2.826694 1.474862 14 6 0 -4.244867 3.842880 -0.150083 15 1 0 -3.487575 4.621866 -0.304043 16 1 0 -4.692857 3.620460 -1.126654 17 1 0 -5.030269 4.263206 0.488991 18 1 0 -4.407983 1.828084 0.620481 19 1 0 -2.655684 -0.050489 0.354419 20 1 0 0.051329 0.909201 -0.719587 21 1 0 -1.082857 -0.097371 -1.612343 22 1 0 1.946777 -0.497681 -0.725917 23 8 0 2.697804 0.696136 -0.905910 24 6 0 3.674286 0.873438 0.063646 25 6 0 4.799479 -0.185374 -0.090252 26 1 0 5.624534 -0.048535 0.623930 27 1 0 4.389721 -1.192566 0.057106 28 1 0 5.212808 -0.140812 -1.106619 29 6 0 4.289537 2.283960 -0.109277 30 1 0 3.506468 3.045356 0.001465 31 1 0 5.083352 2.496754 0.621110 32 1 0 4.712645 2.387454 -1.116067 33 6 0 3.089080 0.775782 1.497314 34 1 0 2.276427 1.504351 1.611548 35 1 0 2.671070 -0.222290 1.677448 36 1 0 3.837347 0.972725 2.278298 37 35 0 -1.633118 -2.719833 0.130619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4202693 0.2531728 0.1671677 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1106.0691248162 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999984 -0.004441 0.000356 0.003485 Ang= -0.65 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21708300. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 446. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2683 2553. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 7.07D-15 for 2004 1975. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -3080.64488270 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0068 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 0.000207184 0.000174455 -0.000022291 2 6 0.000371350 -0.000157061 -0.000094265 3 6 0.000085305 -0.000163130 -0.000002188 4 1 -0.000255175 -0.000104992 -0.000015807 5 1 0.000144028 0.000076520 0.000054753 6 1 0.000067086 0.000165325 -0.000163766 7 6 -0.000096809 0.000153344 -0.000061336 8 1 -0.000092957 -0.000118946 -0.000008352 9 6 0.000065857 -0.000189666 0.000075650 10 1 0.000002818 -0.000016316 0.000010877 11 1 0.000082929 0.000028618 -0.000045357 12 6 0.000020078 -0.000073779 0.000040464 13 1 0.000030181 0.000030652 0.000014647 14 6 0.000002671 -0.000000481 0.000017491 15 1 -0.000092885 0.000044100 0.000001335 16 1 0.000078975 0.000053194 -0.000003428 17 1 -0.000008839 -0.000092618 0.000010254 18 1 -0.000079467 0.000056733 -0.000016271 19 1 -0.000493751 0.000136355 -0.000136856 20 1 0.000055924 -0.000008472 -0.000009742 21 1 0.000008538 -0.000018132 0.000062908 22 1 0.000044020 -0.000075692 -0.000076715 23 8 -0.000305432 -0.000445247 0.000251340 24 6 0.000434396 -0.000166117 0.000119970 25 6 -0.000099577 0.000396378 -0.000310351 26 1 0.000043098 0.000015900 -0.000073045 27 1 0.000039129 -0.000018291 0.000124470 28 1 -0.000532089 0.000121746 -0.000007824 29 6 0.000153858 0.000180670 -0.000232720 30 1 0.000110858 0.000155138 0.000118540 31 1 -0.000045780 0.000029314 -0.000029710 32 1 0.000318700 -0.000104046 0.000079503 33 6 -0.000287044 -0.000087062 -0.000023895 34 1 -0.000292510 0.000092069 0.000026944 35 1 0.000061056 -0.000073726 0.000069383 36 1 0.000034799 0.000003775 0.000100961 37 35 0.000219478 -0.000000515 0.000154427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532089 RMS 0.000154443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001027979 RMS 0.000203677 Search for a saddle point. Step number 79 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 25 27 29 30 31 32 34 36 37 38 40 41 42 43 44 45 46 48 49 50 52 53 55 56 58 59 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03942 0.00086 0.00114 0.00236 0.00260 Eigenvalues --- 0.00320 0.00364 0.00449 0.00502 0.00636 Eigenvalues --- 0.00817 0.01136 0.01379 0.01677 0.02591 Eigenvalues --- 0.02961 0.03348 0.03582 0.03724 0.04017 Eigenvalues --- 0.04193 0.04260 0.04342 0.04364 0.04479 Eigenvalues --- 0.04529 0.04571 0.04589 0.04714 0.04732 Eigenvalues --- 0.04753 0.04878 0.04906 0.04914 0.04939 Eigenvalues --- 0.05426 0.05689 0.05943 0.06409 0.06811 Eigenvalues --- 0.06961 0.07107 0.07333 0.07993 0.08321 Eigenvalues --- 0.08764 0.09697 0.10099 0.10357 0.11028 Eigenvalues --- 0.11576 0.11775 0.11957 0.12006 0.12359 Eigenvalues --- 0.12457 0.12687 0.13146 0.13509 0.13803 Eigenvalues --- 0.13982 0.14375 0.14617 0.14782 0.15160 Eigenvalues --- 0.17044 0.17709 0.17970 0.19360 0.20163 Eigenvalues --- 0.22472 0.24229 0.24511 0.24985 0.26043 Eigenvalues --- 0.27518 0.31650 0.32599 0.32750 0.32842 Eigenvalues --- 0.33026 0.33049 0.33105 0.33222 0.33334 Eigenvalues --- 0.33447 0.33755 0.33949 0.34031 0.34077 Eigenvalues --- 0.34193 0.34233 0.34260 0.34356 0.34683 Eigenvalues --- 0.34804 0.34816 0.35195 0.35241 0.35419 Eigenvalues --- 0.35498 0.36413 0.39042 0.39524 0.40776 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71772 -0.44891 -0.39534 -0.11962 0.11626 D22 D26 A44 D2 D8 1 0.08306 -0.07969 0.07561 -0.07472 -0.07282 RFO step: Lambda0=1.007175454D-10 Lambda=-1.46669155D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04835090 RMS(Int)= 0.00065305 Iteration 2 RMS(Cart)= 0.00119887 RMS(Int)= 0.00002379 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00002379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85706 0.00006 0.00000 0.00036 0.00033 2.85740 R2 2.89188 0.00044 0.00000 0.00188 0.00187 2.89375 R3 2.08375 0.00002 0.00000 -0.00015 -0.00015 2.08360 R4 2.07474 0.00000 0.00000 -0.00019 -0.00019 2.07455 R5 2.72306 -0.00021 0.00000 -0.00026 -0.00026 2.72279 R6 2.05759 -0.00002 0.00000 0.00024 0.00024 2.05783 R7 4.44616 -0.00004 0.00000 -0.00378 -0.00376 4.44240 R8 2.06653 -0.00004 0.00000 -0.00006 -0.00006 2.06647 R9 2.07132 0.00003 0.00000 0.00002 0.00002 2.07134 R10 2.40334 -0.00017 0.00000 -0.00041 -0.00041 2.40293 R11 2.07978 -0.00004 0.00000 -0.00020 -0.00020 2.07958 R12 2.89876 -0.00012 0.00000 -0.00026 -0.00026 2.89850 R13 2.07189 0.00006 0.00000 0.00053 0.00052 2.07240 R14 2.07944 -0.00002 0.00000 0.00000 0.00000 2.07944 R15 2.07967 0.00003 0.00000 0.00001 0.00001 2.07967 R16 2.89899 0.00006 0.00000 0.00012 0.00012 2.89911 R17 2.07762 0.00002 0.00000 0.00010 0.00010 2.07772 R18 2.89571 -0.00004 0.00000 -0.00014 -0.00014 2.89557 R19 2.07759 -0.00002 0.00000 -0.00006 -0.00006 2.07752 R20 2.07355 -0.00001 0.00000 -0.00008 -0.00008 2.07347 R21 2.07342 -0.00002 0.00000 0.00003 0.00003 2.07345 R22 2.07177 0.00001 0.00000 0.00003 0.00003 2.07180 R23 5.41832 0.00011 0.00000 0.01766 0.01766 5.43598 R24 2.68689 -0.00018 0.00000 -0.00262 -0.00262 2.68427 R25 2.62188 0.00042 0.00000 -0.00026 -0.00026 2.62162 R26 2.93415 -0.00046 0.00000 -0.00113 -0.00113 2.93302 R27 2.92634 0.00035 0.00000 0.00116 0.00116 2.92749 R28 2.93207 0.00047 0.00000 0.00145 0.00145 2.93351 R29 2.07827 -0.00002 0.00000 -0.00025 -0.00025 2.07801 R30 2.07358 0.00009 0.00000 0.00029 0.00029 2.07388 R31 2.07511 -0.00052 0.00000 -0.00123 -0.00123 2.07388 R32 2.07456 -0.00018 0.00000 -0.00053 -0.00053 2.07402 R33 2.07774 0.00002 0.00000 0.00008 0.00008 2.07782 R34 2.07299 0.00030 0.00000 0.00078 0.00078 2.07377 R35 2.07377 0.00014 0.00000 0.00017 0.00017 2.07394 R36 2.07296 0.00008 0.00000 0.00042 0.00042 2.07338 R37 2.07752 0.00003 0.00000 0.00026 0.00026 2.07778 A1 2.03474 -0.00016 0.00000 -0.00252 -0.00259 2.03215 A2 1.80524 0.00003 0.00000 0.00270 0.00275 1.80799 A3 1.91236 0.00003 0.00000 0.00008 0.00007 1.91243 A4 1.91503 0.00007 0.00000 -0.00151 -0.00149 1.91354 A5 1.93101 0.00006 0.00000 0.00062 0.00065 1.93166 A6 1.85344 -0.00003 0.00000 0.00103 0.00102 1.85446 A7 2.04343 0.00064 0.00000 0.00580 0.00584 2.04927 A8 1.98864 -0.00025 0.00000 -0.00285 -0.00285 1.98579 A9 1.81754 0.00000 0.00000 0.00024 0.00016 1.81770 A10 2.01113 -0.00034 0.00000 -0.00363 -0.00365 2.00748 A11 1.93937 -0.00034 0.00000 -0.00284 -0.00280 1.93657 A12 1.59877 0.00017 0.00000 0.00269 0.00270 1.60147 A13 2.00255 -0.00051 0.00000 -0.00449 -0.00449 1.99806 A14 1.98695 0.00055 0.00000 0.00344 0.00344 1.99039 A15 1.81271 -0.00032 0.00000 -0.00152 -0.00152 1.81119 A16 1.93332 0.00000 0.00000 0.00042 0.00042 1.93374 A17 1.90185 0.00030 0.00000 0.00019 0.00018 1.90203 A18 1.80995 -0.00000 0.00000 0.00243 0.00243 1.81238 A19 1.90345 0.00002 0.00000 0.00016 0.00018 1.90363 A20 1.97102 0.00010 0.00000 0.00026 0.00028 1.97130 A21 1.90035 0.00009 0.00000 0.00365 0.00357 1.90392 A22 1.90606 -0.00005 0.00000 -0.00001 -0.00003 1.90604 A23 1.85971 -0.00005 0.00000 -0.00204 -0.00206 1.85766 A24 1.91987 -0.00013 0.00000 -0.00214 -0.00207 1.91780 A25 1.91129 0.00006 0.00000 0.00013 0.00013 1.91142 A26 1.90691 0.00016 0.00000 0.00065 0.00065 1.90756 A27 1.98074 -0.00036 0.00000 -0.00136 -0.00136 1.97938 A28 1.85065 -0.00008 0.00000 -0.00035 -0.00035 1.85030 A29 1.90508 0.00013 0.00000 0.00070 0.00070 1.90579 A30 1.90465 0.00011 0.00000 0.00029 0.00029 1.90494 A31 1.90549 -0.00002 0.00000 0.00012 0.00012 1.90561 A32 1.97619 0.00012 0.00000 0.00065 0.00065 1.97684 A33 1.90560 -0.00004 0.00000 -0.00016 -0.00016 1.90543 A34 1.91036 -0.00006 0.00000 -0.00035 -0.00035 1.91001 A35 1.85144 0.00000 0.00000 -0.00040 -0.00040 1.85105 A36 1.91059 -0.00002 0.00000 0.00007 0.00006 1.91066 A37 1.93939 -0.00000 0.00000 0.00018 0.00018 1.93957 A38 1.93977 0.00002 0.00000 -0.00002 -0.00002 1.93975 A39 1.94583 -0.00002 0.00000 -0.00021 -0.00021 1.94563 A40 1.87635 0.00001 0.00000 0.00008 0.00008 1.87643 A41 1.87972 0.00000 0.00000 0.00003 0.00003 1.87974 A42 1.87973 0.00001 0.00000 -0.00007 -0.00007 1.87967 A43 1.97575 -0.00011 0.00000 0.00030 0.00009 1.97584 A44 1.97206 0.00103 0.00000 0.01009 0.01009 1.98215 A45 1.93224 0.00049 0.00000 0.00450 0.00449 1.93673 A46 1.89441 -0.00013 0.00000 -0.00026 -0.00025 1.89415 A47 1.95218 -0.00019 0.00000 -0.00176 -0.00176 1.95042 A48 1.89880 -0.00052 0.00000 -0.00508 -0.00507 1.89373 A49 1.89863 -0.00026 0.00000 -0.00188 -0.00187 1.89676 A50 1.88637 0.00060 0.00000 0.00436 0.00435 1.89072 A51 1.97626 -0.00002 0.00000 -0.00164 -0.00164 1.97461 A52 1.91985 0.00020 0.00000 0.00334 0.00334 1.92319 A53 1.91435 -0.00024 0.00000 -0.00199 -0.00199 1.91236 A54 1.88299 -0.00003 0.00000 0.00021 0.00021 1.88320 A55 1.88981 0.00005 0.00000 -0.00061 -0.00062 1.88919 A56 1.87770 0.00004 0.00000 0.00079 0.00079 1.87849 A57 1.91461 0.00022 0.00000 0.00178 0.00178 1.91639 A58 1.97029 0.00003 0.00000 0.00017 0.00017 1.97046 A59 1.91948 -0.00026 0.00000 -0.00236 -0.00236 1.91712 A60 1.88994 -0.00011 0.00000 -0.00065 -0.00065 1.88929 A61 1.87787 0.00007 0.00000 0.00095 0.00096 1.87883 A62 1.88909 0.00007 0.00000 0.00016 0.00015 1.88925 A63 1.91103 0.00044 0.00000 0.00381 0.00381 1.91483 A64 1.93127 -0.00020 0.00000 -0.00370 -0.00370 1.92758 A65 1.96971 -0.00010 0.00000 0.00040 0.00040 1.97011 A66 1.88050 -0.00007 0.00000 -0.00020 -0.00020 1.88030 A67 1.88719 -0.00012 0.00000 -0.00006 -0.00006 1.88713 A68 1.88147 0.00004 0.00000 -0.00027 -0.00027 1.88120 A69 1.14409 0.00007 0.00000 -0.00457 -0.00466 1.13943 A70 3.07267 -0.00005 0.00000 0.00148 0.00148 3.07415 A71 3.30061 0.00043 0.00000 0.00475 0.00475 3.30535 D1 -3.03938 0.00001 0.00000 0.01554 0.01553 -3.02385 D2 -0.61933 -0.00008 0.00000 0.01306 0.01306 -0.60627 D3 1.09535 0.00003 0.00000 0.01533 0.01531 1.11066 D4 -0.93631 0.00003 0.00000 0.01415 0.01415 -0.92217 D5 1.48373 -0.00006 0.00000 0.01167 0.01168 1.49541 D6 -3.08478 0.00005 0.00000 0.01394 0.01393 -3.07085 D7 1.03427 0.00002 0.00000 0.01667 0.01668 1.05096 D8 -2.82887 -0.00007 0.00000 0.01419 0.01422 -2.81465 D9 -1.11419 0.00005 0.00000 0.01646 0.01646 -1.09773 D10 0.93130 -0.00002 0.00000 0.01403 0.01407 0.94536 D11 3.05379 -0.00000 0.00000 0.01431 0.01435 3.06814 D12 -1.09148 -0.00003 0.00000 0.01437 0.01445 -1.07703 D13 -1.11224 -0.00001 0.00000 0.01331 0.01331 -1.09893 D14 1.01025 0.00002 0.00000 0.01359 0.01359 1.02385 D15 -3.13502 -0.00002 0.00000 0.01365 0.01370 -3.12132 D16 3.13155 -0.00006 0.00000 0.01260 0.01259 -3.13905 D17 -1.02914 -0.00003 0.00000 0.01287 0.01287 -1.01627 D18 1.10877 -0.00006 0.00000 0.01294 0.01297 1.12174 D19 3.13436 -0.00014 0.00000 0.00589 0.00592 3.14029 D20 -0.89578 -0.00009 0.00000 0.00554 0.00557 -0.89021 D21 1.06028 -0.00003 0.00000 0.00907 0.00909 1.06937 D22 0.72346 -0.00009 0.00000 0.00802 0.00803 0.73149 D23 2.97650 -0.00004 0.00000 0.00767 0.00767 2.98417 D24 -1.35062 0.00002 0.00000 0.01119 0.01120 -1.33943 D25 -1.06416 0.00007 0.00000 0.00818 0.00815 -1.05601 D26 1.18887 0.00012 0.00000 0.00783 0.00780 1.19667 D27 -3.13825 0.00018 0.00000 0.01136 0.01132 -3.12692 D28 -0.50722 -0.00013 0.00000 -0.01658 -0.01657 -0.52378 D29 -2.72218 -0.00072 0.00000 -0.02217 -0.02217 -2.74435 D30 1.50328 -0.00034 0.00000 -0.01873 -0.01872 1.48456 D31 1.65590 -0.00065 0.00000 -0.01831 -0.01831 1.63759 D32 -0.52225 -0.00010 0.00000 -0.01331 -0.01330 -0.53555 D33 -2.57741 -0.00022 0.00000 -0.01462 -0.01462 -2.59203 D34 -0.98787 -0.00003 0.00000 -0.01055 -0.01057 -0.99844 D35 1.03207 -0.00001 0.00000 -0.01053 -0.01056 1.02151 D36 -3.12138 0.00000 0.00000 -0.01061 -0.01063 -3.13202 D37 1.13315 0.00003 0.00000 -0.01018 -0.01017 1.12298 D38 -3.13010 0.00006 0.00000 -0.01016 -0.01016 -3.14025 D39 -1.00036 0.00007 0.00000 -0.01024 -0.01024 -1.01060 D40 -3.11483 -0.00013 0.00000 -0.01388 -0.01385 -3.12868 D41 -1.09489 -0.00010 0.00000 -0.01386 -0.01384 -1.10873 D42 1.03484 -0.00009 0.00000 -0.01394 -0.01392 1.02093 D43 0.44521 0.00000 0.00000 -0.02689 -0.02686 0.41836 D44 -1.60550 -0.00005 0.00000 -0.02784 -0.02779 -1.63329 D45 2.61366 0.00011 0.00000 -0.02551 -0.02548 2.58818 D46 1.02223 -0.00007 0.00000 -0.01062 -0.01062 1.01161 D47 -3.12801 -0.00007 0.00000 -0.01054 -0.01054 -3.13855 D48 -0.99470 -0.00004 0.00000 -0.01013 -0.01013 -1.00483 D49 -1.11473 0.00001 0.00000 -0.01037 -0.01037 -1.12509 D50 1.01822 0.00000 0.00000 -0.01028 -0.01028 1.00793 D51 -3.13165 0.00003 0.00000 -0.00988 -0.00987 -3.14153 D52 -3.12996 -0.00003 0.00000 -0.01050 -0.01050 -3.14046 D53 -0.99702 -0.00003 0.00000 -0.01042 -0.01042 -1.00744 D54 1.13629 -0.00000 0.00000 -0.01001 -0.01001 1.12629 D55 -1.01661 -0.00007 0.00000 -0.02076 -0.02076 -1.03737 D56 1.07214 -0.00006 0.00000 -0.02055 -0.02055 1.05159 D57 -3.11369 -0.00005 0.00000 -0.02078 -0.02078 -3.13447 D58 1.11361 -0.00005 0.00000 -0.02041 -0.02041 1.09320 D59 -3.08082 -0.00004 0.00000 -0.02020 -0.02020 -3.10102 D60 -0.98346 -0.00003 0.00000 -0.02043 -0.02043 -1.00389 D61 3.13604 -0.00009 0.00000 -0.02105 -0.02105 3.11500 D62 -1.05839 -0.00008 0.00000 -0.02083 -0.02083 -1.07922 D63 1.03897 -0.00008 0.00000 -0.02107 -0.02107 1.01790 D64 0.04513 0.00005 0.00000 0.02887 0.02886 0.07399 D65 1.19584 -0.00014 0.00000 -0.04400 -0.04400 1.15184 D66 -3.00439 -0.00057 0.00000 -0.04769 -0.04769 -3.05208 D67 -0.92471 -0.00003 0.00000 -0.04354 -0.04354 -0.96826 D68 3.08586 -0.00011 0.00000 -0.00599 -0.00599 3.07987 D69 -1.08911 -0.00002 0.00000 -0.00444 -0.00444 -1.09355 D70 0.97284 0.00001 0.00000 -0.00267 -0.00268 0.97017 D71 1.00555 0.00008 0.00000 -0.00521 -0.00520 1.00035 D72 3.11377 0.00017 0.00000 -0.00366 -0.00365 3.11012 D73 -1.10746 0.00020 0.00000 -0.00189 -0.00189 -1.10935 D74 -1.04551 -0.00020 0.00000 -0.00652 -0.00653 -1.05204 D75 1.06271 -0.00011 0.00000 -0.00497 -0.00498 1.05773 D76 3.12466 -0.00008 0.00000 -0.00321 -0.00321 3.12145 D77 1.04230 -0.00006 0.00000 -0.00798 -0.00798 1.03432 D78 -3.13154 -0.00003 0.00000 -0.00743 -0.00743 -3.13897 D79 -1.01980 -0.00011 0.00000 -0.00880 -0.00880 -1.02860 D80 -3.13709 0.00015 0.00000 -0.00569 -0.00569 3.14041 D81 -1.02774 0.00018 0.00000 -0.00514 -0.00514 -1.03288 D82 1.08399 0.00010 0.00000 -0.00651 -0.00651 1.07749 D83 -1.07826 -0.00011 0.00000 -0.00828 -0.00829 -1.08654 D84 1.03109 -0.00008 0.00000 -0.00774 -0.00774 1.02335 D85 -3.14036 -0.00016 0.00000 -0.00910 -0.00911 3.13372 D86 -0.97939 0.00005 0.00000 -0.00940 -0.00939 -0.98878 D87 1.09087 0.00012 0.00000 -0.00953 -0.00953 1.08134 D88 -3.08235 -0.00004 0.00000 -0.01225 -0.01225 -3.09460 D89 -3.11921 -0.00027 0.00000 -0.01261 -0.01261 -3.13182 D90 -1.04895 -0.00020 0.00000 -0.01274 -0.01275 -1.06170 D91 1.06101 -0.00036 0.00000 -0.01546 -0.01546 1.04554 D92 1.10503 0.00015 0.00000 -0.00797 -0.00796 1.09707 D93 -3.10790 0.00022 0.00000 -0.00810 -0.00810 -3.11600 D94 -0.99794 0.00007 0.00000 -0.01082 -0.01082 -1.00875 Item Value Threshold Converged? Maximum Force 0.001028 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.205326 0.001800 NO RMS Displacement 0.048713 0.001200 NO Predicted change in Energy=-7.508009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050479 -0.308323 0.202510 2 6 0 0.174021 -0.100166 1.695079 3 6 0 1.492098 0.142000 2.224275 4 1 0 1.525843 0.287019 3.307620 5 1 0 2.242583 -0.590835 1.906189 6 1 0 -0.613579 0.521394 2.118372 7 6 0 -1.371728 -0.404344 -0.356960 8 1 0 -1.942164 0.482912 -0.043255 9 6 0 -1.406613 -0.511824 -1.886614 10 1 0 -0.888792 0.353087 -2.327811 11 1 0 -0.837650 -1.399540 -2.201852 12 6 0 -2.827315 -0.595193 -2.459547 13 1 0 -3.395983 0.292005 -2.145934 14 6 0 -2.858156 -0.706721 -3.987443 15 1 0 -2.371935 0.157586 -4.457005 16 1 0 -2.332535 -1.607189 -4.329163 17 1 0 -3.886004 -0.757112 -4.365559 18 1 0 -3.344364 -1.459352 -2.018499 19 1 0 -1.874936 -1.270528 0.089349 20 1 0 0.558089 0.572282 -0.224781 21 1 0 0.644799 -1.181209 -0.097544 22 1 0 1.855361 1.217614 1.651557 23 8 0 2.329279 2.275505 0.830606 24 6 0 2.128695 3.534587 1.377492 25 6 0 2.978354 3.723719 2.662512 26 1 0 2.893886 4.732588 3.091757 27 1 0 2.669048 3.003400 3.430539 28 1 0 4.035244 3.534308 2.435574 29 6 0 2.565133 4.597713 0.338652 30 1 0 1.977249 4.482243 -0.580926 31 1 0 2.438052 5.627855 0.701471 32 1 0 3.621396 4.452851 0.078666 33 6 0 0.636227 3.778401 1.728031 34 1 0 0.017988 3.639007 0.832034 35 1 0 0.297373 3.058208 2.483222 36 1 0 0.448543 4.788646 2.119325 37 35 0 -0.761384 -2.045664 2.625878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512070 0.000000 3 C 2.523606 1.440840 0.000000 4 H 3.488959 2.139537 1.093529 0.000000 5 H 2.790637 2.136416 1.096108 1.802319 0.000000 6 H 2.190874 1.088957 2.142203 2.458937 3.072416 7 C 1.531307 2.587031 3.893940 4.722610 4.268473 8 H 2.158027 2.800005 4.129416 4.826366 4.739765 9 C 2.555185 3.936546 5.072418 6.018099 5.263861 10 H 2.778888 4.185529 5.141467 6.131305 5.350070 11 H 2.785765 4.230594 5.233992 6.227749 5.197869 12 C 3.930718 5.149174 6.413967 7.279320 6.690556 13 H 4.213512 5.258528 6.558549 7.346131 6.999467 14 C 5.116110 6.469395 7.630890 8.568833 7.795246 15 H 5.272214 6.663068 7.718193 8.689006 7.895831 16 H 5.282222 6.696673 7.786850 8.763307 7.800275 17 H 6.046864 7.324392 8.553263 9.447538 8.770522 18 H 4.216955 5.293117 6.629994 7.425380 6.882694 19 H 2.155427 2.854180 4.229665 4.934422 4.551577 20 H 1.102593 2.070159 2.656199 3.673660 2.954893 21 H 1.097807 2.145644 2.803506 3.811440 2.629905 22 H 2.772330 2.136665 1.271577 1.927987 1.866886 23 O 3.501942 3.322087 2.682354 3.276459 3.062727 24 C 4.524105 4.139208 3.554144 3.825641 4.160721 25 C 5.557106 4.839659 3.902527 3.786405 4.441706 26 H 6.468655 5.718731 4.877605 4.656310 5.492595 27 H 5.314563 4.343858 3.320827 2.949704 3.927345 28 H 5.969149 5.354136 4.244996 4.195527 4.528872 29 C 5.514636 5.443104 4.955841 5.336383 5.429755 30 H 5.222618 5.424970 5.190591 5.737984 5.656170 31 H 6.417762 6.238855 5.771339 6.012376 6.337322 32 H 5.952778 5.935246 5.265072 5.672005 5.538928 33 C 4.401321 3.906149 3.768579 3.933989 4.658577 34 H 3.997345 3.840652 4.042325 4.431476 4.898387 35 H 4.073835 3.257562 3.162070 3.141379 4.175203 36 H 5.460012 4.914858 4.763543 4.778835 5.674753 37 Br 3.090338 2.350816 3.166283 3.337303 3.414426 6 7 8 9 10 6 H 0.000000 7 C 2.749372 0.000000 8 H 2.537568 1.100469 0.000000 9 C 4.211455 1.533822 2.162010 0.000000 10 H 4.457870 2.165913 2.519055 1.100393 0.000000 11 H 4.733342 2.163165 3.069710 1.100515 1.757892 12 C 5.206220 2.564377 2.790029 1.534144 2.162050 13 H 5.096930 2.789792 2.563453 2.161245 2.514521 14 C 6.620224 3.934629 4.220294 2.560945 2.784953 15 H 6.816139 4.257529 4.446541 2.826104 2.602192 16 H 7.004025 4.260091 4.784340 2.832525 3.151584 17 H 7.374598 4.744987 4.898824 3.514643 3.790546 18 H 5.337999 2.786583 3.104857 2.161037 3.067644 19 H 2.986459 1.096669 1.759731 2.167807 3.074291 20 H 2.620260 2.166902 2.508427 2.792317 2.562078 21 H 3.064744 2.176510 3.076463 2.803059 3.111279 22 H 2.607355 4.132673 4.222958 5.113715 4.910514 23 O 3.660009 4.721161 4.714049 5.395311 4.901762 24 C 4.141052 5.547654 5.282343 6.286990 5.740770 25 C 4.842826 6.714263 6.483480 7.606728 7.156766 26 H 5.566323 7.515130 7.160687 8.413224 7.928455 27 H 4.319466 6.502749 6.299475 7.565708 7.269180 28 H 5.548859 7.248901 7.154371 8.041536 7.553551 29 C 5.466992 6.403384 6.114996 6.843534 6.087403 30 H 5.448571 5.928283 5.625437 6.172200 5.321252 31 H 6.115228 7.212636 6.797893 7.692548 6.933081 32 H 6.127950 6.979499 6.835824 7.334249 6.552938 33 C 3.510339 5.086692 4.543766 5.970335 5.523434 34 H 3.431189 4.437759 3.816971 5.162358 4.648025 35 H 2.719996 4.779310 4.246265 5.894418 5.645414 36 H 4.397448 6.034279 5.378809 6.898126 6.421812 37 Br 2.620914 3.458868 3.861633 4.809529 5.505385 11 12 13 14 15 11 H 0.000000 12 C 2.161516 0.000000 13 H 3.067494 1.099480 0.000000 14 C 2.784022 1.532272 2.162837 0.000000 15 H 3.140762 2.182633 2.531361 1.097235 0.000000 16 H 2.608304 2.182752 3.082912 1.097220 1.769838 17 H 3.792994 2.186304 2.503498 1.096350 1.771282 18 H 2.514122 1.099378 1.756745 2.163236 3.083248 19 H 2.518374 2.803564 3.122752 4.231410 4.791226 20 H 3.121695 4.221154 4.405005 5.240630 5.164178 21 H 2.583299 4.240053 4.763841 5.256153 5.467902 22 H 5.380573 6.489599 6.546319 7.597277 7.503880 23 O 5.721119 6.756958 6.750755 7.682236 7.385515 24 C 6.779124 7.505997 7.311015 8.464036 8.105626 25 C 8.029428 8.865342 8.690799 9.895228 9.593249 26 H 8.919061 9.588241 9.312069 10.620129 10.278294 27 H 7.962829 8.823434 8.673714 9.967017 9.783840 28 H 8.342282 9.386677 9.312673 10.332494 9.998092 29 C 7.348479 7.992164 7.761907 8.732936 8.190708 30 H 6.719109 7.238329 6.991349 7.868344 7.255484 31 H 8.279117 8.743137 8.403271 9.495397 8.925787 32 H 7.702879 8.573865 8.456069 9.227081 8.656884 33 C 6.665387 6.975691 6.589483 8.061866 7.772646 34 H 5.943361 6.071137 5.632576 7.098233 6.768010 35 H 6.565799 6.895069 6.536195 8.124134 7.981576 36 H 7.656404 7.789932 7.293326 8.855842 8.523493 37 Br 4.871372 5.677454 5.930936 7.065779 7.590482 16 17 18 19 20 16 H 0.000000 17 H 1.771220 0.000000 18 H 2.526820 2.509025 0.000000 19 H 4.454883 4.914692 2.576411 0.000000 20 H 5.472819 6.217982 4.751221 3.068263 0.000000 21 H 5.191586 6.238909 4.436310 2.528234 1.760239 22 H 7.828600 8.548011 6.904534 4.748311 2.370656 23 O 7.964361 8.650240 7.365920 5.549706 2.674308 24 C 8.882925 9.358308 8.150249 6.385727 3.716091 25 C 10.271691 10.797734 9.420873 7.424156 4.911792 26 H 11.071508 11.476728 10.167133 8.233682 5.810638 27 H 10.319222 10.857684 9.261171 7.076567 4.871124 28 H 10.618157 11.287952 9.961627 7.970034 5.285990 29 C 9.180221 9.613580 8.784438 7.362922 4.533186 30 H 8.348934 8.726513 8.104858 6.955787 4.174763 31 H 10.020560 10.316796 9.542697 8.158691 5.472752 32 H 9.570911 10.161492 9.374116 7.935165 4.953256 33 C 8.631786 8.840436 7.570710 5.872215 3.754834 34 H 7.725638 7.847419 6.739748 5.313970 3.288369 35 H 8.665502 8.886119 7.344119 5.402547 3.685252 36 H 9.498637 9.570656 8.399120 6.799482 4.825408 37 Br 7.143764 7.765553 5.346567 2.876598 4.089121 21 22 23 24 25 21 H 0.000000 22 H 3.206114 0.000000 23 O 3.955731 1.420455 0.000000 24 C 5.159110 2.349083 1.387302 0.000000 25 C 6.092759 2.926381 2.423737 1.552085 0.000000 26 H 7.085410 3.937989 3.386568 2.226977 1.099638 27 H 5.835745 2.648754 2.721199 2.188411 1.097449 28 H 6.336238 3.276225 2.659102 2.180473 1.097449 29 C 6.105236 3.694939 2.385435 1.549163 2.516932 30 H 5.838131 3.956848 2.643112 2.180915 3.478141 31 H 7.086433 4.548892 3.356599 2.221368 2.786278 32 H 6.374466 4.007447 2.641177 2.181356 2.760688 33 C 5.284935 2.837211 2.435260 1.552348 2.522262 34 H 4.948888 3.148127 2.683507 2.182548 3.481609 35 H 4.975311 2.550839 2.733570 2.191647 2.768160 36 H 6.371201 3.866551 3.393205 2.223936 2.798047 37 Br 3.184597 4.294838 5.607825 6.407045 6.875519 26 27 28 29 30 26 H 0.000000 27 H 1.776349 0.000000 28 H 1.780211 1.771528 0.000000 29 C 2.775943 3.480287 2.772930 0.000000 30 H 3.793613 4.330983 3.772691 1.097527 0.000000 31 H 2.592828 3.793275 3.152947 1.099536 1.780255 32 H 3.112273 3.773980 2.563202 1.097392 1.771764 33 C 2.804860 2.762520 3.480447 2.514424 2.761343 34 H 3.817467 3.766211 4.326737 2.765952 2.558555 35 H 3.148927 2.554458 3.768371 3.480229 3.773441 36 H 2.632198 3.136403 3.812847 2.772581 3.118041 37 Br 7.715098 6.156979 7.360703 7.773776 7.771568 31 32 33 34 35 31 H 0.000000 32 H 1.780119 0.000000 33 C 2.778646 3.476567 0.000000 34 H 3.135167 3.770206 1.097480 0.000000 35 H 3.789489 4.333133 1.097184 1.772514 0.000000 36 H 2.583162 3.787353 1.099514 1.778811 1.774736 37 Br 8.533617 8.241829 6.056334 6.011721 5.214483 36 37 36 H 0.000000 37 Br 6.959046 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.740702 0.145152 -0.610280 2 6 0 0.001965 -1.035553 -0.026554 3 6 0 1.161491 -1.508203 -0.739380 4 1 0 1.662147 -2.362144 -0.274693 5 1 0 0.985693 -1.693030 -1.805395 6 1 0 0.112428 -0.993160 1.055956 7 6 0 -1.870021 0.729605 0.242922 8 1 0 -1.476008 0.977167 1.240168 9 6 0 -2.499822 1.983565 -0.376388 10 1 0 -1.721358 2.744257 -0.538268 11 1 0 -2.895594 1.737239 -1.373294 12 6 0 -3.623887 2.585792 0.476489 13 1 0 -3.228871 2.833208 1.472281 14 6 0 -4.253499 3.835743 -0.147263 15 1 0 -3.504578 4.623795 -0.295648 16 1 0 -4.693970 3.610263 -1.126567 17 1 0 -5.047009 4.245460 0.488706 18 1 0 -4.401397 1.825526 0.638067 19 1 0 -2.638713 -0.037701 0.394701 20 1 0 0.047564 0.903108 -0.751176 21 1 0 -1.105178 -0.109347 -1.614057 22 1 0 1.950249 -0.510870 -0.729573 23 8 0 2.707457 0.677043 -0.911762 24 6 0 3.672871 0.874724 0.064713 25 6 0 4.772107 -0.218345 -0.011760 26 1 0 5.589001 -0.060675 0.707286 27 1 0 4.337372 -1.206998 0.183086 28 1 0 5.201976 -0.237390 -1.021336 29 6 0 4.335207 2.255305 -0.170265 30 1 0 3.575014 3.045446 -0.121791 31 1 0 5.118205 2.485171 0.566657 32 1 0 4.784954 2.287242 -1.170753 33 6 0 3.059433 0.863897 1.490673 34 1 0 2.271899 1.625052 1.560641 35 1 0 2.602325 -0.110497 1.703794 36 1 0 3.801238 1.065977 2.276689 37 35 0 -1.630797 -2.719244 0.133462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4203357 0.2531164 0.1672141 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.9670358466 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 0.003054 0.000378 0.000335 Ang= 0.35 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21853803. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2676 2573. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 4.06D-15 for 2002 1973. Error on total polarization charges = 0.01067 SCF Done: E(RB3LYP) = -3080.64496343 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0068 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 -0.000004036 -0.000020601 -0.000024142 2 6 -0.000063715 -0.000017880 0.000001399 3 6 0.000038720 0.000027135 -0.000020577 4 1 0.000022356 -0.000006980 -0.000006982 5 1 -0.000005959 -0.000004391 -0.000006589 6 1 -0.000004231 -0.000016551 0.000003741 7 6 0.000030294 -0.000047349 0.000017415 8 1 -0.000005280 0.000005997 -0.000020177 9 6 0.000009563 -0.000006037 -0.000003350 10 1 -0.000012550 0.000014291 0.000008819 11 1 0.000008824 0.000004644 -0.000013110 12 6 0.000006872 -0.000015607 0.000000233 13 1 0.000023947 0.000011942 -0.000008117 14 6 0.000005196 -0.000010953 0.000000927 15 1 -0.000018697 0.000010224 0.000001590 16 1 0.000021255 0.000009985 -0.000003773 17 1 0.000001972 -0.000023435 0.000002934 18 1 -0.000011491 0.000008350 0.000010064 19 1 0.000028457 0.000033705 0.000024398 20 1 -0.000011189 -0.000013952 -0.000029122 21 1 -0.000009518 -0.000014578 -0.000010417 22 1 -0.000006622 -0.000033503 0.000039251 23 8 0.000100420 0.000015814 -0.000009742 24 6 -0.000075537 -0.000002647 -0.000032416 25 6 -0.000041980 -0.000024792 0.000037449 26 1 -0.000009316 0.000004206 0.000009103 27 1 -0.000002952 0.000021359 -0.000004878 28 1 0.000052763 0.000023100 0.000024156 29 6 -0.000032610 -0.000013293 0.000010686 30 1 -0.000036183 -0.000004088 -0.000002092 31 1 -0.000006253 0.000006237 0.000005372 32 1 -0.000055715 0.000026966 -0.000013181 33 6 0.000026908 0.000040289 0.000050498 34 1 0.000043649 0.000007918 -0.000015438 35 1 -0.000019603 0.000010960 -0.000021405 36 1 -0.000004995 -0.000011488 0.000016883 37 35 0.000017233 0.000005002 -0.000019412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100420 RMS 0.000024262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081057 RMS 0.000023561 Search for a saddle point. Step number 80 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 29 30 31 32 34 36 37 38 40 41 42 43 44 46 47 48 50 52 53 55 56 57 58 59 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 78 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03950 0.00060 0.00195 0.00252 0.00294 Eigenvalues --- 0.00322 0.00369 0.00417 0.00504 0.00569 Eigenvalues --- 0.00755 0.01180 0.01372 0.01685 0.02595 Eigenvalues --- 0.02948 0.03338 0.03633 0.03729 0.04019 Eigenvalues --- 0.04189 0.04259 0.04341 0.04367 0.04482 Eigenvalues --- 0.04532 0.04576 0.04605 0.04718 0.04734 Eigenvalues --- 0.04756 0.04882 0.04907 0.04917 0.04939 Eigenvalues --- 0.05429 0.05688 0.05952 0.06450 0.06812 Eigenvalues --- 0.06972 0.07108 0.07340 0.08012 0.08335 Eigenvalues --- 0.08773 0.09661 0.10097 0.10360 0.11041 Eigenvalues --- 0.11591 0.11787 0.11957 0.12018 0.12395 Eigenvalues --- 0.12487 0.12653 0.13153 0.13534 0.13803 Eigenvalues --- 0.13973 0.14384 0.14672 0.14773 0.15161 Eigenvalues --- 0.17044 0.17718 0.17978 0.19375 0.20189 Eigenvalues --- 0.22480 0.24230 0.24533 0.24986 0.26064 Eigenvalues --- 0.27538 0.31635 0.32619 0.32751 0.32843 Eigenvalues --- 0.33024 0.33048 0.33105 0.33224 0.33335 Eigenvalues --- 0.33454 0.33755 0.33947 0.34031 0.34085 Eigenvalues --- 0.34195 0.34235 0.34264 0.34356 0.34683 Eigenvalues --- 0.34803 0.34816 0.35196 0.35241 0.35420 Eigenvalues --- 0.35497 0.36412 0.39037 0.39523 0.40797 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71742 0.44954 0.39461 0.12193 -0.11637 D26 D22 A44 D2 D8 1 0.08197 -0.08124 -0.07413 0.07272 0.07144 RFO step: Lambda0=4.554508668D-08 Lambda=-5.28239864D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01251098 RMS(Int)= 0.00007260 Iteration 2 RMS(Cart)= 0.00015758 RMS(Int)= 0.00001048 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85740 0.00005 0.00000 0.00025 0.00026 2.85765 R2 2.89375 -0.00004 0.00000 -0.00002 -0.00003 2.89372 R3 2.08360 -0.00001 0.00000 -0.00007 -0.00007 2.08353 R4 2.07455 0.00001 0.00000 -0.00005 -0.00005 2.07451 R5 2.72279 0.00008 0.00000 0.00000 0.00000 2.72279 R6 2.05783 0.00000 0.00000 -0.00003 -0.00003 2.05781 R7 4.44240 -0.00001 0.00000 0.00102 0.00103 4.44342 R8 2.06647 -0.00000 0.00000 0.00000 0.00000 2.06647 R9 2.07134 -0.00000 0.00000 0.00001 0.00001 2.07135 R10 2.40293 0.00000 0.00000 -0.00024 -0.00024 2.40269 R11 2.07958 0.00001 0.00000 0.00001 0.00001 2.07959 R12 2.89850 -0.00001 0.00000 -0.00008 -0.00008 2.89842 R13 2.07240 -0.00003 0.00000 -0.00004 -0.00004 2.07236 R14 2.07944 0.00000 0.00000 0.00002 0.00002 2.07946 R15 2.07967 0.00000 0.00000 -0.00001 -0.00001 2.07966 R16 2.89911 -0.00001 0.00000 -0.00004 -0.00004 2.89907 R17 2.07772 0.00000 0.00000 -0.00000 -0.00000 2.07771 R18 2.89557 -0.00000 0.00000 -0.00001 -0.00001 2.89557 R19 2.07752 0.00000 0.00000 -0.00000 -0.00000 2.07752 R20 2.07347 -0.00000 0.00000 -0.00002 -0.00002 2.07346 R21 2.07345 0.00000 0.00000 0.00002 0.00002 2.07346 R22 2.07180 -0.00000 0.00000 -0.00000 -0.00000 2.07180 R23 5.43598 -0.00002 0.00000 -0.00515 -0.00514 5.43084 R24 2.68427 0.00005 0.00000 0.00022 0.00022 2.68449 R25 2.62162 0.00006 0.00000 0.00004 0.00004 2.62166 R26 2.93302 0.00006 0.00000 0.00024 0.00024 2.93326 R27 2.92749 -0.00002 0.00000 -0.00007 -0.00007 2.92742 R28 2.93351 -0.00006 0.00000 -0.00018 -0.00018 2.93333 R29 2.07801 0.00000 0.00000 0.00003 0.00003 2.07804 R30 2.07388 -0.00002 0.00000 -0.00011 -0.00011 2.07377 R31 2.07388 0.00005 0.00000 0.00024 0.00024 2.07412 R32 2.07402 0.00002 0.00000 0.00006 0.00006 2.07409 R33 2.07782 -0.00000 0.00000 0.00000 0.00000 2.07782 R34 2.07377 -0.00004 0.00000 -0.00017 -0.00017 2.07360 R35 2.07394 -0.00001 0.00000 -0.00000 -0.00000 2.07393 R36 2.07338 -0.00002 0.00000 -0.00010 -0.00010 2.07328 R37 2.07778 -0.00000 0.00000 -0.00006 -0.00006 2.07772 A1 2.03215 -0.00001 0.00000 -0.00085 -0.00089 2.03126 A2 1.80799 0.00003 0.00000 0.00153 0.00154 1.80953 A3 1.91243 0.00000 0.00000 -0.00052 -0.00049 1.91193 A4 1.91354 -0.00002 0.00000 -0.00022 -0.00019 1.91335 A5 1.93166 -0.00000 0.00000 -0.00021 -0.00021 1.93145 A6 1.85446 0.00000 0.00000 0.00048 0.00047 1.85494 A7 2.04927 0.00003 0.00000 0.00033 0.00033 2.04960 A8 1.98579 0.00000 0.00000 0.00057 0.00057 1.98636 A9 1.81770 -0.00001 0.00000 -0.00134 -0.00135 1.81635 A10 2.00748 -0.00002 0.00000 0.00038 0.00038 2.00786 A11 1.93657 -0.00001 0.00000 -0.00022 -0.00020 1.93637 A12 1.60147 -0.00000 0.00000 -0.00017 -0.00018 1.60129 A13 1.99806 -0.00001 0.00000 0.00023 0.00023 1.99829 A14 1.99039 -0.00001 0.00000 -0.00041 -0.00041 1.98998 A15 1.81119 0.00006 0.00000 0.00120 0.00121 1.81239 A16 1.93374 -0.00000 0.00000 -0.00012 -0.00012 1.93362 A17 1.90203 -0.00005 0.00000 -0.00109 -0.00109 1.90095 A18 1.81238 0.00001 0.00000 0.00021 0.00021 1.81259 A19 1.90363 0.00001 0.00000 0.00011 0.00011 1.90374 A20 1.97130 -0.00000 0.00000 0.00009 0.00012 1.97142 A21 1.90392 -0.00001 0.00000 -0.00035 -0.00040 1.90352 A22 1.90604 -0.00001 0.00000 0.00001 -0.00000 1.90604 A23 1.85766 0.00000 0.00000 -0.00000 0.00001 1.85767 A24 1.91780 0.00001 0.00000 0.00014 0.00015 1.91795 A25 1.91142 0.00000 0.00000 0.00011 0.00011 1.91153 A26 1.90756 0.00000 0.00000 -0.00011 -0.00011 1.90745 A27 1.97938 -0.00001 0.00000 -0.00010 -0.00010 1.97928 A28 1.85030 0.00000 0.00000 0.00015 0.00015 1.85045 A29 1.90579 0.00000 0.00000 0.00002 0.00002 1.90580 A30 1.90494 0.00000 0.00000 -0.00004 -0.00004 1.90490 A31 1.90561 -0.00000 0.00000 -0.00007 -0.00007 1.90554 A32 1.97684 -0.00000 0.00000 0.00004 0.00004 1.97688 A33 1.90543 -0.00000 0.00000 -0.00008 -0.00008 1.90535 A34 1.91001 0.00000 0.00000 -0.00003 -0.00003 1.90998 A35 1.85105 0.00000 0.00000 0.00004 0.00004 1.85108 A36 1.91066 0.00000 0.00000 0.00011 0.00011 1.91077 A37 1.93957 -0.00000 0.00000 0.00009 0.00009 1.93967 A38 1.93975 -0.00000 0.00000 -0.00009 -0.00009 1.93966 A39 1.94563 -0.00000 0.00000 -0.00001 -0.00001 1.94562 A40 1.87643 0.00000 0.00000 0.00002 0.00002 1.87645 A41 1.87974 0.00000 0.00000 0.00001 0.00001 1.87975 A42 1.87967 0.00000 0.00000 -0.00001 -0.00001 1.87965 A43 1.97584 0.00002 0.00000 0.00583 0.00575 1.98159 A44 1.98215 0.00000 0.00000 -0.00001 -0.00001 1.98214 A45 1.93673 -0.00001 0.00000 0.00015 0.00015 1.93687 A46 1.89415 -0.00002 0.00000 -0.00005 -0.00005 1.89410 A47 1.95042 0.00005 0.00000 0.00048 0.00048 1.95090 A48 1.89373 0.00008 0.00000 0.00069 0.00069 1.89442 A49 1.89676 -0.00002 0.00000 -0.00016 -0.00016 1.89660 A50 1.89072 -0.00008 0.00000 -0.00113 -0.00113 1.88960 A51 1.97461 -0.00001 0.00000 -0.00024 -0.00024 1.97437 A52 1.92319 -0.00000 0.00000 -0.00015 -0.00015 1.92304 A53 1.91236 0.00006 0.00000 0.00069 0.00069 1.91305 A54 1.88320 -0.00001 0.00000 -0.00008 -0.00008 1.88312 A55 1.88919 -0.00003 0.00000 -0.00026 -0.00026 1.88893 A56 1.87849 -0.00001 0.00000 0.00004 0.00004 1.87853 A57 1.91639 -0.00004 0.00000 -0.00048 -0.00048 1.91590 A58 1.97046 0.00000 0.00000 0.00003 0.00003 1.97049 A59 1.91712 0.00004 0.00000 0.00055 0.00055 1.91767 A60 1.88929 0.00001 0.00000 0.00003 0.00003 1.88932 A61 1.87883 -0.00000 0.00000 -0.00003 -0.00003 1.87879 A62 1.88925 -0.00001 0.00000 -0.00009 -0.00009 1.88915 A63 1.91483 -0.00008 0.00000 -0.00071 -0.00071 1.91412 A64 1.92758 0.00005 0.00000 0.00063 0.00063 1.92820 A65 1.97011 0.00000 0.00000 -0.00013 -0.00013 1.96998 A66 1.88030 0.00002 0.00000 0.00012 0.00012 1.88042 A67 1.88713 0.00003 0.00000 0.00008 0.00008 1.88721 A68 1.88120 -0.00001 0.00000 0.00003 0.00003 1.88123 A69 1.13943 -0.00001 0.00000 -0.00239 -0.00243 1.13700 A70 3.07415 0.00000 0.00000 0.00146 0.00146 3.07561 A71 3.30535 -0.00007 0.00000 -0.00029 -0.00029 3.30506 D1 -3.02385 0.00001 0.00000 0.00474 0.00473 -3.01912 D2 -0.60627 0.00002 0.00000 0.00653 0.00651 -0.59976 D3 1.11066 0.00001 0.00000 0.00587 0.00583 1.11649 D4 -0.92217 -0.00001 0.00000 0.00508 0.00508 -0.91709 D5 1.49541 0.00000 0.00000 0.00687 0.00687 1.50228 D6 -3.07085 -0.00000 0.00000 0.00621 0.00619 -3.06466 D7 1.05096 0.00001 0.00000 0.00617 0.00617 1.05713 D8 -2.81465 0.00002 0.00000 0.00796 0.00796 -2.80669 D9 -1.09773 0.00002 0.00000 0.00730 0.00728 -1.09045 D10 0.94536 0.00001 0.00000 0.01289 0.01288 0.95825 D11 3.06814 0.00000 0.00000 0.01304 0.01304 3.08118 D12 -1.07703 0.00001 0.00000 0.01303 0.01302 -1.06401 D13 -1.09893 -0.00000 0.00000 0.01162 0.01161 -1.08732 D14 1.02385 -0.00001 0.00000 0.01177 0.01177 1.03562 D15 -3.12132 -0.00001 0.00000 0.01176 0.01176 -3.10957 D16 -3.13905 0.00001 0.00000 0.01129 0.01127 -3.12777 D17 -1.01627 -0.00000 0.00000 0.01144 0.01143 -1.00484 D18 1.12174 0.00000 0.00000 0.01143 0.01142 1.13316 D19 3.14029 0.00002 0.00000 0.00322 0.00322 -3.13968 D20 -0.89021 0.00000 0.00000 0.00288 0.00288 -0.88734 D21 1.06937 0.00004 0.00000 0.00364 0.00364 1.07301 D22 0.73149 0.00000 0.00000 0.00134 0.00134 0.73282 D23 2.98417 -0.00002 0.00000 0.00099 0.00099 2.98516 D24 -1.33943 0.00002 0.00000 0.00175 0.00175 -1.33767 D25 -1.05601 0.00002 0.00000 0.00148 0.00148 -1.05453 D26 1.19667 0.00000 0.00000 0.00113 0.00114 1.19781 D27 -3.12692 0.00004 0.00000 0.00190 0.00190 -3.12503 D28 -0.52378 -0.00000 0.00000 -0.00884 -0.00884 -0.53263 D29 -2.74435 -0.00003 0.00000 -0.00821 -0.00822 -2.75256 D30 1.48456 -0.00000 0.00000 -0.00850 -0.00851 1.47606 D31 1.63759 -0.00004 0.00000 -0.00512 -0.00512 1.63246 D32 -0.53555 -0.00002 0.00000 -0.00564 -0.00564 -0.54119 D33 -2.59203 -0.00001 0.00000 -0.00489 -0.00489 -2.59692 D34 -0.99844 -0.00001 0.00000 -0.00196 -0.00197 -1.00041 D35 1.02151 -0.00000 0.00000 -0.00178 -0.00180 1.01972 D36 -3.13202 -0.00001 0.00000 -0.00199 -0.00200 -3.13402 D37 1.12298 -0.00000 0.00000 -0.00175 -0.00175 1.12123 D38 -3.14025 0.00000 0.00000 -0.00157 -0.00157 3.14136 D39 -1.01060 -0.00000 0.00000 -0.00177 -0.00178 -1.01238 D40 -3.12868 -0.00000 0.00000 -0.00167 -0.00165 -3.13033 D41 -1.10873 0.00000 0.00000 -0.00149 -0.00147 -1.11020 D42 1.02093 -0.00000 0.00000 -0.00170 -0.00168 1.01925 D43 0.41836 -0.00000 0.00000 -0.01824 -0.01827 0.40008 D44 -1.63329 -0.00001 0.00000 -0.01820 -0.01821 -1.65150 D45 2.58818 -0.00001 0.00000 -0.01828 -0.01829 2.56989 D46 1.01161 0.00001 0.00000 0.00298 0.00298 1.01459 D47 -3.13855 0.00001 0.00000 0.00291 0.00291 -3.13564 D48 -1.00483 0.00001 0.00000 0.00302 0.00302 -1.00181 D49 -1.12509 0.00001 0.00000 0.00290 0.00290 -1.12220 D50 1.00793 0.00001 0.00000 0.00283 0.00283 1.01076 D51 -3.14153 0.00001 0.00000 0.00294 0.00294 -3.13859 D52 -3.14046 0.00001 0.00000 0.00274 0.00274 -3.13773 D53 -1.00744 0.00001 0.00000 0.00267 0.00267 -1.00477 D54 1.12629 0.00001 0.00000 0.00278 0.00278 1.12907 D55 -1.03737 -0.00001 0.00000 -0.00675 -0.00675 -1.04412 D56 1.05159 -0.00001 0.00000 -0.00673 -0.00673 1.04487 D57 -3.13447 -0.00001 0.00000 -0.00682 -0.00682 -3.14129 D58 1.09320 -0.00001 0.00000 -0.00684 -0.00684 1.08636 D59 -3.10102 -0.00001 0.00000 -0.00682 -0.00682 -3.10783 D60 -1.00389 -0.00001 0.00000 -0.00690 -0.00690 -1.01080 D61 3.11500 -0.00001 0.00000 -0.00675 -0.00675 3.10825 D62 -1.07922 -0.00001 0.00000 -0.00673 -0.00673 -1.08595 D63 1.01790 -0.00001 0.00000 -0.00682 -0.00682 1.01109 D64 0.07399 0.00002 0.00000 0.01804 0.01808 0.09206 D65 1.15184 0.00000 0.00000 0.00469 0.00469 1.15654 D66 -3.05208 0.00008 0.00000 0.00560 0.00560 -3.04648 D67 -0.96826 0.00000 0.00000 0.00447 0.00446 -0.96379 D68 3.07987 0.00000 0.00000 0.00083 0.00083 3.08070 D69 -1.09355 -0.00002 0.00000 0.00045 0.00045 -1.09310 D70 0.97017 0.00000 0.00000 0.00084 0.00084 0.97100 D71 1.00035 -0.00002 0.00000 0.00037 0.00037 1.00073 D72 3.11012 -0.00004 0.00000 -0.00000 -0.00000 3.11011 D73 -1.10935 -0.00002 0.00000 0.00038 0.00038 -1.10897 D74 -1.05204 0.00004 0.00000 0.00142 0.00142 -1.05062 D75 1.05773 0.00003 0.00000 0.00104 0.00104 1.05877 D76 3.12145 0.00004 0.00000 0.00143 0.00143 3.12287 D77 1.03432 0.00000 0.00000 0.00114 0.00114 1.03546 D78 -3.13897 -0.00001 0.00000 0.00086 0.00086 -3.13811 D79 -1.02860 0.00001 0.00000 0.00115 0.00115 -1.02746 D80 3.14041 0.00003 0.00000 0.00170 0.00170 -3.14108 D81 -1.03288 0.00001 0.00000 0.00141 0.00141 -1.03147 D82 1.07749 0.00003 0.00000 0.00170 0.00170 1.07919 D83 -1.08654 -0.00000 0.00000 0.00126 0.00126 -1.08528 D84 1.02335 -0.00001 0.00000 0.00098 0.00098 1.02433 D85 3.13372 0.00000 0.00000 0.00127 0.00127 3.13499 D86 -0.98878 -0.00000 0.00000 -0.00244 -0.00244 -0.99122 D87 1.08134 -0.00000 0.00000 -0.00234 -0.00234 1.07900 D88 -3.09460 0.00002 0.00000 -0.00195 -0.00195 -3.09655 D89 -3.13182 -0.00001 0.00000 -0.00283 -0.00283 -3.13465 D90 -1.06170 -0.00001 0.00000 -0.00273 -0.00273 -1.06443 D91 1.04554 0.00001 0.00000 -0.00234 -0.00234 1.04321 D92 1.09707 -0.00004 0.00000 -0.00294 -0.00294 1.09413 D93 -3.11600 -0.00004 0.00000 -0.00284 -0.00284 -3.11884 D94 -1.00875 -0.00002 0.00000 -0.00245 -0.00245 -1.01120 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.054302 0.001800 NO RMS Displacement 0.012539 0.001200 NO Predicted change in Energy=-2.625814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050795 -0.304763 0.195494 2 6 0 0.175913 -0.097481 1.688191 3 6 0 1.494735 0.141565 2.216950 4 1 0 1.529905 0.282893 3.300739 5 1 0 2.243793 -0.591349 1.895687 6 1 0 -0.610723 0.524131 2.113162 7 6 0 -1.372578 -0.390799 -0.362590 8 1 0 -1.932603 0.506723 -0.059495 9 6 0 -1.409317 -0.516359 -1.890780 10 1 0 -0.883290 0.338012 -2.342696 11 1 0 -0.849386 -1.413469 -2.195393 12 6 0 -2.831109 -0.592711 -2.461932 13 1 0 -3.389856 0.305208 -2.161274 14 6 0 -2.863982 -0.726425 -3.987999 15 1 0 -2.374690 0.128851 -4.470703 16 1 0 -2.342443 -1.634012 -4.316930 17 1 0 -3.892420 -0.778129 -4.364326 18 1 0 -3.357261 -1.444544 -2.007872 19 1 0 -1.885447 -1.245622 0.094440 20 1 0 0.564396 0.571549 -0.233372 21 1 0 0.638006 -1.182644 -0.103893 22 1 0 1.859625 1.218864 1.648740 23 8 0 2.336255 2.280196 0.833623 24 6 0 2.132324 3.537132 1.384252 25 6 0 2.981438 3.724914 2.669984 26 1 0 2.893367 4.732142 3.102387 27 1 0 2.674260 3.001231 3.435616 28 1 0 4.039265 3.539996 2.443095 29 6 0 2.564747 4.604427 0.348067 30 1 0 1.975387 4.490102 -0.570747 31 1 0 2.435700 5.633164 0.714165 32 1 0 3.620796 4.463199 0.085612 33 6 0 0.639418 3.776741 1.735395 34 1 0 0.022425 3.640947 0.837988 35 1 0 0.300785 3.052420 2.486651 36 1 0 0.450046 4.784779 2.131444 37 35 0 -0.761669 -2.043950 2.616138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512205 0.000000 3 C 2.523976 1.440841 0.000000 4 H 3.489363 2.139694 1.093531 0.000000 5 H 2.789629 2.136139 1.096112 1.802251 0.000000 6 H 2.191375 1.088944 2.142447 2.459842 3.072434 7 C 1.531290 2.586418 3.893446 4.722102 4.268275 8 H 2.158100 2.804515 4.130640 4.830138 4.740335 9 C 2.555237 3.936679 5.073443 6.019111 5.261955 10 H 2.779942 4.190419 5.146257 6.137988 5.348481 11 H 2.784940 4.226734 5.232762 6.224639 5.194283 12 C 3.930673 5.148878 6.414360 7.279663 6.689056 13 H 4.214795 5.262627 6.561620 7.351063 7.000054 14 C 5.116184 6.469595 7.632379 8.570337 7.792649 15 H 5.276779 6.669991 7.726404 8.698558 7.898101 16 H 5.277922 6.690629 7.782557 8.757767 7.792131 17 H 6.046898 7.324451 8.554559 9.448841 8.767883 18 H 4.215302 5.287606 6.626215 7.419554 6.880227 19 H 2.155100 2.847362 4.225513 4.927609 4.552272 20 H 1.102558 2.071454 2.656029 3.674979 2.950525 21 H 1.097782 2.145384 2.806034 3.812453 2.631825 22 H 2.775830 2.137571 1.271448 1.927137 1.866932 23 O 3.508924 3.324262 2.682441 3.275070 3.063054 24 C 4.528363 4.138881 3.553840 3.824383 4.161531 25 C 5.563279 4.842066 3.905882 3.788444 4.446772 26 H 6.473072 5.719246 4.879915 4.657703 5.497056 27 H 5.320766 4.347097 3.324773 2.952474 3.932342 28 H 5.978443 5.359721 4.251483 4.200138 4.537773 29 C 5.517552 5.441544 4.955278 5.335244 5.430859 30 H 5.223209 5.420962 5.187682 5.734759 5.654775 31 H 6.419951 6.236639 5.770740 6.011342 6.338563 32 H 5.957386 5.935932 5.266807 5.673079 5.542649 33 C 4.401869 3.902136 3.765364 3.930680 4.656170 34 H 3.997778 3.836958 4.039171 4.428788 4.895460 35 H 4.072170 3.251924 3.157741 3.137476 4.171519 36 H 5.459921 4.909998 4.760054 4.774968 5.672377 37 Br 3.089399 2.351358 3.166573 3.336793 3.414953 6 7 8 9 10 6 H 0.000000 7 C 2.747157 0.000000 8 H 2.543247 1.100473 0.000000 9 C 4.213304 1.533779 2.161974 0.000000 10 H 4.468065 2.165960 2.518437 1.100401 0.000000 11 H 4.730211 2.163041 3.069618 1.100508 1.757991 12 C 5.206624 2.564238 2.790658 1.534124 2.162050 13 H 5.103167 2.790896 2.565477 2.161175 2.513337 14 C 6.623084 3.934530 4.221525 2.560958 2.786250 15 H 6.827526 4.260383 4.449381 2.829178 2.606998 16 H 7.000180 4.257114 4.782935 2.829501 3.148906 17 H 7.377213 4.744842 4.901357 3.514649 3.793102 18 H 5.329360 2.785014 3.103751 2.160955 3.067597 19 H 2.971899 1.096647 1.759725 2.167862 3.074385 20 H 2.624762 2.166720 2.503884 2.797515 2.568965 21 H 3.063942 2.176325 3.076355 2.797934 3.104670 22 H 2.607865 4.133231 4.219740 5.121053 4.922503 23 O 3.661374 4.724466 4.708079 5.410397 4.922047 24 C 4.139298 5.546569 5.271756 6.300781 5.763543 25 C 4.843416 6.715136 6.477238 7.620217 7.178732 26 H 5.564582 7.513247 7.151339 8.425650 7.951129 27 H 4.321576 6.504547 6.297742 7.577568 7.289566 28 H 5.552178 7.253348 7.150308 8.057514 7.575490 29 C 5.463331 6.399988 6.097823 6.857702 6.109948 30 H 5.442449 5.922447 5.603666 6.185738 5.343378 31 H 6.110655 7.207670 6.779456 7.706266 6.956919 32 H 6.126415 6.978249 6.820190 7.348752 6.572719 33 C 3.505001 5.081147 4.530998 5.981402 5.547461 34 H 3.426585 4.431974 3.801443 5.174867 4.674018 35 H 2.713408 4.772218 4.236915 5.901062 5.665036 36 H 4.390749 6.027335 5.364605 6.909238 6.447437 37 Br 2.621223 3.461060 3.877632 4.802634 5.502596 11 12 13 14 15 11 H 0.000000 12 C 2.161460 0.000000 13 H 3.067410 1.099478 0.000000 14 C 2.782816 1.532267 2.162808 0.000000 15 H 3.143619 2.182689 2.528859 1.097227 0.000000 16 H 2.603608 2.182686 3.082937 1.097229 1.769851 17 H 3.790513 2.186291 2.505919 1.096349 1.771280 18 H 2.515068 1.099376 1.756767 2.163313 3.083271 19 H 2.518914 2.802786 3.123551 4.230060 4.792606 20 H 3.128674 4.225095 4.407250 5.247451 5.175827 21 H 2.576817 4.235933 4.761323 5.249604 5.464924 22 H 5.389367 6.494798 6.550422 7.607197 7.520980 23 O 5.741638 6.768746 6.757095 7.702615 7.413310 24 C 6.798007 7.515610 7.315091 8.485404 8.136956 25 C 8.046744 8.874917 8.696484 9.915246 9.623367 26 H 8.935503 9.596110 9.315727 10.640330 10.309919 27 H 7.975833 8.832133 8.681430 9.983867 9.810828 28 H 8.363689 9.398967 9.319652 10.354523 10.028726 29 C 7.371606 8.001350 7.761274 8.757315 8.224924 30 H 6.743216 7.246652 6.987771 7.893621 7.290633 31 H 8.301347 8.751479 8.401927 9.520575 8.962152 32 H 7.727920 8.583663 8.454976 9.250884 8.688638 33 C 6.678766 6.982422 6.593225 8.081433 7.804333 34 H 5.958907 6.079143 5.636168 7.120073 6.801704 35 H 6.571802 6.898130 6.539970 8.137353 8.006884 36 H 7.669962 7.796311 7.296494 8.877147 8.558337 37 Br 4.853455 5.672342 5.937135 7.054801 7.585922 16 17 18 19 20 16 H 0.000000 17 H 1.771218 0.000000 18 H 2.529329 2.506668 0.000000 19 H 4.451952 4.911934 2.574010 0.000000 20 H 5.476281 6.224920 4.753196 3.067784 0.000000 21 H 5.180395 6.232150 4.433496 2.532018 1.760504 22 H 7.834889 8.557510 6.905104 4.745008 2.374654 23 O 7.983698 8.669972 7.373189 5.549824 2.682804 24 C 8.903243 9.378975 8.152248 6.378152 3.724217 25 C 10.289741 10.817063 9.422566 7.417966 4.920903 26 H 11.089991 11.496165 10.165459 8.223045 5.819101 27 H 10.332219 10.874003 9.261518 7.070370 4.880200 28 H 10.639290 11.309236 9.968217 7.969976 5.296213 29 C 9.206565 9.637093 8.786961 7.354701 4.539117 30 H 8.377488 8.750809 8.106941 6.946008 4.178490 31 H 10.047607 10.341221 9.542633 8.147028 5.479011 32 H 9.597842 10.184394 9.379626 7.931546 4.958657 33 C 8.648606 8.859515 7.566196 5.855920 3.762304 34 H 7.745384 7.868819 6.736722 5.298244 3.295868 35 H 8.673984 8.898986 7.335170 5.382884 3.690899 36 H 9.517373 9.591558 8.392496 6.780091 4.832881 37 Br 7.122803 7.754404 5.336464 2.873876 4.088886 21 22 23 24 25 21 H 0.000000 22 H 3.214236 0.000000 23 O 3.969162 1.420570 0.000000 24 C 5.169511 2.349189 1.387324 0.000000 25 C 6.104932 2.929453 2.423983 1.552213 0.000000 26 H 7.095885 3.940158 3.386696 2.226932 1.099653 27 H 5.846303 2.652054 2.721123 2.188374 1.097392 28 H 6.352876 3.281689 2.660402 2.181188 1.097575 29 C 6.116110 3.694724 2.385377 1.549124 2.517632 30 H 5.846930 3.954810 2.643135 2.180550 3.478504 31 H 7.096208 4.548774 3.356569 2.221352 2.786481 32 H 6.388153 4.008841 2.641035 2.181654 2.762756 33 C 5.289469 2.835340 2.435589 1.552251 2.522142 34 H 4.953091 3.146285 2.684300 2.181938 3.481238 35 H 4.975982 2.548334 2.733491 2.191978 2.769795 36 H 6.375123 3.864669 3.393384 2.223731 2.796656 37 Br 3.177972 4.295695 5.610056 6.406342 6.877030 26 27 28 29 30 26 H 0.000000 27 H 1.776261 0.000000 28 H 1.780157 1.771611 0.000000 29 C 2.776793 3.480688 2.774232 0.000000 30 H 3.793836 4.330832 3.774327 1.097559 0.000000 31 H 2.593243 3.793453 3.153090 1.099536 1.780303 32 H 3.114870 3.775686 2.566155 1.097300 1.771694 33 C 2.803881 2.762743 3.480782 2.513291 2.758983 34 H 3.815825 3.766847 4.326842 2.762556 2.553362 35 H 3.149934 2.556666 3.770393 3.479625 3.770796 36 H 2.629700 3.135129 3.811706 2.772168 3.116943 37 Br 7.714347 6.158815 7.366095 7.772394 7.767982 31 32 33 34 35 31 H 0.000000 32 H 1.779985 0.000000 33 C 2.777741 3.475862 0.000000 34 H 3.131798 3.767020 1.097479 0.000000 35 H 3.789435 4.333331 1.097133 1.772551 0.000000 36 H 2.582878 3.787148 1.099480 1.778831 1.774688 37 Br 8.531047 8.243334 6.051380 6.007884 5.207548 36 37 36 H 0.000000 37 Br 6.952317 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.741186 0.147822 -0.610485 2 6 0 0.005690 -1.031037 -0.028048 3 6 0 1.164345 -1.501945 -0.743439 4 1 0 1.666188 -2.356532 -0.281223 5 1 0 0.986523 -1.685108 -1.809409 6 1 0 0.117788 -0.989180 1.054302 7 6 0 -1.864936 0.733461 0.249202 8 1 0 -1.461235 0.995961 1.238727 9 6 0 -2.512281 1.974851 -0.377196 10 1 0 -1.742437 2.740613 -0.555609 11 1 0 -2.916278 1.713865 -1.367039 12 6 0 -3.632759 2.576413 0.480819 13 1 0 -3.228851 2.841054 1.468582 14 6 0 -4.282807 3.811397 -0.151711 15 1 0 -3.545484 4.607833 -0.312812 16 1 0 -4.726164 3.569920 -1.125895 17 1 0 -5.077883 4.216982 0.484949 18 1 0 -4.400122 1.810139 0.661386 19 1 0 -2.625294 -0.038316 0.419051 20 1 0 0.044779 0.906540 -0.759613 21 1 0 -1.113055 -0.110720 -1.610482 22 1 0 1.953890 -0.505403 -0.733336 23 8 0 2.713591 0.681163 -0.914816 24 6 0 3.676650 0.878387 0.064106 25 6 0 4.778071 -0.212672 -0.012223 26 1 0 5.592599 -0.055274 0.709585 27 1 0 4.344459 -1.202422 0.179206 28 1 0 5.211269 -0.228871 -1.020563 29 6 0 4.336183 2.261113 -0.165831 30 1 0 3.573837 3.049100 -0.115432 31 1 0 5.117816 2.490459 0.572701 32 1 0 4.786915 2.297793 -1.165612 33 6 0 3.060923 0.863947 1.488940 34 1 0 2.273975 1.625692 1.559062 35 1 0 2.602660 -0.110474 1.699180 36 1 0 3.801585 1.063712 2.276576 37 35 0 -1.624959 -2.717345 0.133927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4217871 0.2523616 0.1671393 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.8829718928 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000027 -0.000115 -0.001205 Ang= 0.14 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21676032. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2682 2552. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 5.40D-15 for 1994 1966. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -3080.64496380 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0068 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 -0.000006655 -0.000003234 -0.000005933 2 6 0.000001086 0.000009038 0.000006129 3 6 0.000003157 -0.000007642 -0.000010951 4 1 -0.000004249 -0.000003247 0.000001752 5 1 0.000013500 0.000005542 -0.000006158 6 1 0.000009061 -0.000002803 0.000005208 7 6 0.000008408 0.000004463 0.000025736 8 1 0.000003713 -0.000003498 0.000002098 9 6 -0.000012523 0.000011984 -0.000006826 10 1 0.000007595 -0.000002176 0.000003208 11 1 0.000003208 0.000000152 -0.000007311 12 6 0.000004611 0.000004143 0.000003564 13 1 -0.000007749 -0.000008622 -0.000000748 14 6 0.000001343 -0.000001932 0.000001713 15 1 0.000005119 -0.000001250 0.000001481 16 1 -0.000001614 -0.000001572 -0.000003513 17 1 0.000000770 0.000004458 -0.000000455 18 1 0.000011410 -0.000008737 -0.000002584 19 1 0.000045850 -0.000039836 -0.000027638 20 1 0.000016935 -0.000008249 0.000015870 21 1 0.000008938 0.000004435 -0.000018910 22 1 -0.000017381 0.000007904 -0.000021980 23 8 0.000025562 -0.000005814 0.000014404 24 6 -0.000006440 0.000007342 0.000019254 25 6 0.000021976 0.000020568 -0.000042936 26 1 -0.000007928 -0.000002249 0.000009814 27 1 -0.000011096 -0.000016126 0.000012153 28 1 -0.000036290 0.000011095 0.000009090 29 6 -0.000009508 0.000011444 -0.000005652 30 1 -0.000004501 0.000018847 0.000005120 31 1 -0.000015944 0.000005545 0.000004613 32 1 0.000011031 -0.000000217 -0.000001423 33 6 -0.000027195 -0.000024795 -0.000002357 34 1 -0.000025903 0.000002809 0.000013301 35 1 -0.000002146 -0.000001168 0.000005438 36 1 -0.000009035 0.000000816 0.000004939 37 35 0.000002887 0.000012579 0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045850 RMS 0.000013029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049650 RMS 0.000012166 Search for a saddle point. Step number 81 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 29 30 31 32 34 36 37 38 40 41 42 43 44 46 47 48 50 52 53 56 57 58 59 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 78 79 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03943 0.00062 0.00150 0.00239 0.00249 Eigenvalues --- 0.00280 0.00329 0.00397 0.00440 0.00587 Eigenvalues --- 0.00883 0.01253 0.01364 0.01698 0.02611 Eigenvalues --- 0.02960 0.03335 0.03685 0.03738 0.04020 Eigenvalues --- 0.04191 0.04260 0.04342 0.04369 0.04488 Eigenvalues --- 0.04531 0.04577 0.04603 0.04721 0.04732 Eigenvalues --- 0.04752 0.04885 0.04907 0.04920 0.04939 Eigenvalues --- 0.05429 0.05716 0.05960 0.06465 0.06812 Eigenvalues --- 0.06983 0.07109 0.07341 0.08041 0.08369 Eigenvalues --- 0.08796 0.09585 0.09896 0.10361 0.11056 Eigenvalues --- 0.11571 0.11803 0.11958 0.12030 0.12417 Eigenvalues --- 0.12518 0.12654 0.13164 0.13555 0.13803 Eigenvalues --- 0.13987 0.14388 0.14674 0.14774 0.15163 Eigenvalues --- 0.17044 0.17710 0.17975 0.19407 0.20229 Eigenvalues --- 0.22501 0.24234 0.24529 0.24987 0.26069 Eigenvalues --- 0.27546 0.31637 0.32634 0.32751 0.32843 Eigenvalues --- 0.33026 0.33050 0.33106 0.33223 0.33336 Eigenvalues --- 0.33461 0.33755 0.33950 0.34031 0.34091 Eigenvalues --- 0.34197 0.34236 0.34270 0.34356 0.34683 Eigenvalues --- 0.34804 0.34816 0.35196 0.35241 0.35421 Eigenvalues --- 0.35498 0.36412 0.39039 0.39522 0.40760 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71724 0.44921 0.39435 0.12211 -0.11635 D26 D22 A44 D2 D8 1 0.08224 -0.08096 -0.07716 0.07114 0.07017 RFO step: Lambda0=5.122791774D-11 Lambda=-2.33980404D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00866899 RMS(Int)= 0.00003370 Iteration 2 RMS(Cart)= 0.00006819 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85765 -0.00001 0.00000 -0.00013 -0.00013 2.85753 R2 2.89372 -0.00001 0.00000 -0.00012 -0.00013 2.89359 R3 2.08353 -0.00001 0.00000 0.00009 0.00009 2.08363 R4 2.07451 0.00000 0.00000 0.00003 0.00003 2.07453 R5 2.72279 -0.00003 0.00000 -0.00008 -0.00008 2.72271 R6 2.05781 0.00000 0.00000 -0.00002 -0.00002 2.05778 R7 4.44342 -0.00001 0.00000 0.00006 0.00007 4.44349 R8 2.06647 0.00000 0.00000 0.00001 0.00001 2.06648 R9 2.07135 0.00000 0.00000 -0.00001 -0.00001 2.07135 R10 2.40269 -0.00000 0.00000 0.00003 0.00003 2.40272 R11 2.07959 0.00000 0.00000 0.00002 0.00002 2.07961 R12 2.89842 -0.00000 0.00000 0.00001 0.00001 2.89844 R13 2.07236 -0.00000 0.00000 -0.00005 -0.00005 2.07231 R14 2.07946 -0.00000 0.00000 -0.00002 -0.00002 2.07943 R15 2.07966 0.00000 0.00000 0.00002 0.00002 2.07968 R16 2.89907 0.00000 0.00000 0.00002 0.00002 2.89910 R17 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 R18 2.89557 -0.00000 0.00000 -0.00001 -0.00001 2.89556 R19 2.07752 -0.00000 0.00000 0.00000 0.00000 2.07752 R20 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 R21 2.07346 -0.00000 0.00000 -0.00001 -0.00001 2.07346 R22 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 R23 5.43084 -0.00001 0.00000 0.00204 0.00204 5.43288 R24 2.68449 -0.00001 0.00000 -0.00020 -0.00020 2.68429 R25 2.62166 -0.00001 0.00000 0.00002 0.00002 2.62168 R26 2.93326 -0.00002 0.00000 -0.00002 -0.00002 2.93324 R27 2.92742 0.00002 0.00000 0.00013 0.00013 2.92755 R28 2.93333 0.00004 0.00000 0.00011 0.00011 2.93344 R29 2.07804 -0.00000 0.00000 0.00002 0.00002 2.07807 R30 2.07377 0.00002 0.00000 0.00003 0.00003 2.07380 R31 2.07412 -0.00003 0.00000 -0.00012 -0.00012 2.07399 R32 2.07409 -0.00000 0.00000 -0.00005 -0.00005 2.07404 R33 2.07782 -0.00000 0.00000 0.00001 0.00001 2.07783 R34 2.07360 0.00002 0.00000 0.00005 0.00005 2.07365 R35 2.07393 0.00000 0.00000 0.00006 0.00006 2.07399 R36 2.07328 -0.00000 0.00000 0.00000 0.00000 2.07328 R37 2.07772 0.00000 0.00000 -0.00003 -0.00003 2.07769 A1 2.03126 -0.00002 0.00000 0.00029 0.00027 2.03153 A2 1.80953 -0.00002 0.00000 -0.00052 -0.00051 1.80901 A3 1.91193 0.00002 0.00000 0.00023 0.00024 1.91217 A4 1.91335 0.00002 0.00000 0.00033 0.00034 1.91369 A5 1.93145 0.00000 0.00000 -0.00004 -0.00004 1.93141 A6 1.85494 -0.00001 0.00000 -0.00037 -0.00038 1.85456 A7 2.04960 -0.00001 0.00000 -0.00014 -0.00014 2.04946 A8 1.98636 0.00000 0.00000 -0.00013 -0.00014 1.98622 A9 1.81635 0.00001 0.00000 0.00060 0.00060 1.81695 A10 2.00786 -0.00000 0.00000 -0.00002 -0.00002 2.00785 A11 1.93637 0.00000 0.00000 -0.00001 0.00001 1.93638 A12 1.60129 0.00000 0.00000 -0.00022 -0.00023 1.60106 A13 1.99829 -0.00002 0.00000 -0.00001 -0.00001 1.99828 A14 1.98998 0.00003 0.00000 0.00005 0.00005 1.99003 A15 1.81239 -0.00005 0.00000 0.00019 0.00019 1.81259 A16 1.93362 -0.00000 0.00000 0.00004 0.00004 1.93367 A17 1.90095 0.00003 0.00000 -0.00037 -0.00037 1.90058 A18 1.81259 0.00000 0.00000 0.00008 0.00008 1.81266 A19 1.90374 -0.00001 0.00000 0.00003 0.00003 1.90377 A20 1.97142 0.00003 0.00000 0.00021 0.00023 1.97165 A21 1.90352 -0.00000 0.00000 -0.00012 -0.00015 1.90337 A22 1.90604 -0.00002 0.00000 -0.00002 -0.00002 1.90601 A23 1.85767 0.00001 0.00000 -0.00004 -0.00003 1.85764 A24 1.91795 -0.00001 0.00000 -0.00008 -0.00007 1.91788 A25 1.91153 0.00000 0.00000 -0.00001 -0.00001 1.91151 A26 1.90745 0.00001 0.00000 0.00014 0.00014 1.90759 A27 1.97928 -0.00002 0.00000 -0.00013 -0.00013 1.97915 A28 1.85045 -0.00000 0.00000 -0.00004 -0.00004 1.85042 A29 1.90580 0.00001 0.00000 0.00006 0.00006 1.90586 A30 1.90490 0.00001 0.00000 -0.00001 -0.00001 1.90488 A31 1.90554 -0.00000 0.00000 -0.00000 -0.00000 1.90554 A32 1.97688 0.00001 0.00000 0.00003 0.00003 1.97691 A33 1.90535 -0.00000 0.00000 0.00002 0.00002 1.90536 A34 1.90998 -0.00001 0.00000 0.00001 0.00001 1.90999 A35 1.85108 0.00000 0.00000 -0.00002 -0.00002 1.85106 A36 1.91077 -0.00000 0.00000 -0.00003 -0.00003 1.91074 A37 1.93967 -0.00000 0.00000 -0.00001 -0.00001 1.93966 A38 1.93966 0.00000 0.00000 0.00001 0.00001 1.93967 A39 1.94562 -0.00000 0.00000 -0.00001 -0.00001 1.94561 A40 1.87645 0.00000 0.00000 0.00000 0.00000 1.87645 A41 1.87975 0.00000 0.00000 -0.00000 -0.00000 1.87975 A42 1.87965 0.00000 0.00000 0.00001 0.00001 1.87966 A43 1.98159 0.00000 0.00000 -0.00391 -0.00396 1.97763 A44 1.98214 -0.00001 0.00000 0.00070 0.00070 1.98284 A45 1.93687 0.00000 0.00000 -0.00026 -0.00026 1.93661 A46 1.89410 -0.00000 0.00000 0.00004 0.00004 1.89414 A47 1.95090 -0.00000 0.00000 0.00049 0.00049 1.95139 A48 1.89442 -0.00001 0.00000 -0.00019 -0.00019 1.89423 A49 1.89660 -0.00001 0.00000 -0.00022 -0.00022 1.89637 A50 1.88960 0.00002 0.00000 0.00014 0.00014 1.88974 A51 1.97437 0.00001 0.00000 0.00002 0.00002 1.97440 A52 1.92304 -0.00001 0.00000 -0.00027 -0.00027 1.92277 A53 1.91305 0.00000 0.00000 0.00035 0.00035 1.91340 A54 1.88312 -0.00000 0.00000 0.00000 0.00000 1.88312 A55 1.88893 -0.00000 0.00000 -0.00016 -0.00016 1.88877 A56 1.87853 0.00000 0.00000 0.00005 0.00005 1.87857 A57 1.91590 0.00002 0.00000 0.00017 0.00017 1.91607 A58 1.97049 -0.00000 0.00000 -0.00005 -0.00005 1.97044 A59 1.91767 -0.00001 0.00000 -0.00005 -0.00005 1.91762 A60 1.88932 -0.00001 0.00000 -0.00011 -0.00011 1.88921 A61 1.87879 -0.00000 0.00000 0.00008 0.00008 1.87887 A62 1.88915 0.00001 0.00000 -0.00004 -0.00004 1.88911 A63 1.91412 0.00003 0.00000 0.00031 0.00031 1.91444 A64 1.92820 -0.00000 0.00000 0.00008 0.00008 1.92828 A65 1.96998 -0.00001 0.00000 -0.00026 -0.00026 1.96972 A66 1.88042 -0.00001 0.00000 -0.00004 -0.00004 1.88038 A67 1.88721 -0.00001 0.00000 -0.00004 -0.00004 1.88717 A68 1.88123 0.00000 0.00000 -0.00006 -0.00006 1.88117 A69 1.13700 -0.00001 0.00000 0.00193 0.00191 1.13891 A70 3.07561 0.00001 0.00000 0.00160 0.00160 3.07721 A71 3.30506 0.00003 0.00000 0.00052 0.00052 3.30558 D1 -3.01912 0.00002 0.00000 -0.00383 -0.00384 -3.02296 D2 -0.59976 -0.00000 0.00000 -0.00421 -0.00422 -0.60397 D3 1.11649 0.00001 0.00000 -0.00421 -0.00423 1.11226 D4 -0.91709 0.00002 0.00000 -0.00363 -0.00363 -0.92071 D5 1.50228 -0.00000 0.00000 -0.00400 -0.00401 1.49827 D6 -3.06466 0.00001 0.00000 -0.00400 -0.00402 -3.06868 D7 1.05713 0.00001 0.00000 -0.00421 -0.00421 1.05292 D8 -2.80669 -0.00001 0.00000 -0.00459 -0.00459 -2.81128 D9 -1.09045 0.00000 0.00000 -0.00459 -0.00460 -1.09505 D10 0.95825 -0.00001 0.00000 -0.01126 -0.01127 0.94698 D11 3.08118 -0.00002 0.00000 -0.01112 -0.01112 3.07006 D12 -1.06401 -0.00002 0.00000 -0.01117 -0.01117 -1.07517 D13 -1.08732 0.00001 0.00000 -0.01103 -0.01103 -1.09835 D14 1.03562 -0.00000 0.00000 -0.01089 -0.01089 1.02473 D15 -3.10957 0.00000 0.00000 -0.01093 -0.01093 -3.12050 D16 -3.12777 0.00001 0.00000 -0.01074 -0.01075 -3.13852 D17 -1.00484 -0.00001 0.00000 -0.01060 -0.01061 -1.01545 D18 1.13316 0.00000 0.00000 -0.01065 -0.01065 1.12251 D19 -3.13968 -0.00002 0.00000 -0.00019 -0.00019 -3.13987 D20 -0.88734 -0.00001 0.00000 -0.00009 -0.00009 -0.88743 D21 1.07301 -0.00002 0.00000 0.00014 0.00014 1.07315 D22 0.73282 -0.00001 0.00000 0.00024 0.00024 0.73306 D23 2.98516 0.00001 0.00000 0.00034 0.00034 2.98550 D24 -1.33767 -0.00001 0.00000 0.00057 0.00057 -1.33711 D25 -1.05453 -0.00001 0.00000 0.00052 0.00052 -1.05401 D26 1.19781 0.00000 0.00000 0.00062 0.00062 1.19843 D27 -3.12503 -0.00001 0.00000 0.00084 0.00084 -3.12418 D28 -0.53263 -0.00000 0.00000 0.00687 0.00687 -0.52576 D29 -2.75256 -0.00000 0.00000 0.00663 0.00663 -2.74593 D30 1.47606 0.00000 0.00000 0.00675 0.00675 1.48281 D31 1.63246 -0.00004 0.00000 -0.00580 -0.00580 1.62666 D32 -0.54119 -0.00001 0.00000 -0.00603 -0.00603 -0.54722 D33 -2.59692 -0.00002 0.00000 -0.00550 -0.00550 -2.60243 D34 -1.00041 0.00001 0.00000 -0.00030 -0.00031 -1.00072 D35 1.01972 0.00001 0.00000 -0.00027 -0.00028 1.01943 D36 -3.13402 0.00001 0.00000 -0.00028 -0.00029 -3.13430 D37 1.12123 0.00000 0.00000 -0.00013 -0.00014 1.12109 D38 3.14136 0.00001 0.00000 -0.00011 -0.00011 3.14125 D39 -1.01238 0.00001 0.00000 -0.00011 -0.00011 -1.01249 D40 -3.13033 -0.00000 0.00000 -0.00023 -0.00022 -3.13055 D41 -1.11020 0.00000 0.00000 -0.00021 -0.00020 -1.11040 D42 1.01925 0.00000 0.00000 -0.00021 -0.00020 1.01905 D43 0.40008 0.00002 0.00000 0.01521 0.01519 0.41528 D44 -1.65150 0.00003 0.00000 0.01526 0.01526 -1.63624 D45 2.56989 0.00005 0.00000 0.01534 0.01534 2.58523 D46 1.01459 -0.00000 0.00000 0.00095 0.00095 1.01554 D47 -3.13564 -0.00001 0.00000 0.00098 0.00098 -3.13466 D48 -1.00181 -0.00000 0.00000 0.00097 0.00097 -1.00083 D49 -1.12220 0.00000 0.00000 0.00101 0.00101 -1.12118 D50 1.01076 0.00000 0.00000 0.00104 0.00104 1.01181 D51 -3.13859 0.00000 0.00000 0.00103 0.00103 -3.13755 D52 -3.13773 0.00000 0.00000 0.00103 0.00103 -3.13670 D53 -1.00477 -0.00000 0.00000 0.00106 0.00106 -1.00371 D54 1.12907 0.00000 0.00000 0.00105 0.00105 1.13012 D55 -1.04412 0.00000 0.00000 0.00181 0.00181 -1.04231 D56 1.04487 0.00000 0.00000 0.00181 0.00181 1.04668 D57 -3.14129 0.00001 0.00000 0.00183 0.00183 -3.13946 D58 1.08636 0.00000 0.00000 0.00183 0.00183 1.08819 D59 -3.10783 0.00001 0.00000 0.00183 0.00183 -3.10600 D60 -1.01080 0.00001 0.00000 0.00185 0.00185 -1.00895 D61 3.10825 0.00000 0.00000 0.00179 0.00179 3.11004 D62 -1.08595 0.00000 0.00000 0.00180 0.00180 -1.08415 D63 1.01109 0.00000 0.00000 0.00181 0.00181 1.01290 D64 0.09206 -0.00002 0.00000 -0.01470 -0.01468 0.07738 D65 1.15654 -0.00001 0.00000 0.00669 0.00669 1.16323 D66 -3.04648 -0.00002 0.00000 0.00632 0.00632 -3.04016 D67 -0.96379 -0.00000 0.00000 0.00682 0.00682 -0.95697 D68 3.08070 0.00000 0.00000 0.00423 0.00423 3.08493 D69 -1.09310 0.00000 0.00000 0.00406 0.00406 -1.08904 D70 0.97100 -0.00000 0.00000 0.00416 0.00416 0.97517 D71 1.00073 0.00001 0.00000 0.00446 0.00446 1.00519 D72 3.11011 0.00001 0.00000 0.00429 0.00429 3.11440 D73 -1.10897 0.00001 0.00000 0.00439 0.00439 -1.10458 D74 -1.05062 -0.00001 0.00000 0.00452 0.00452 -1.04610 D75 1.05877 -0.00001 0.00000 0.00435 0.00435 1.06312 D76 3.12287 -0.00001 0.00000 0.00446 0.00446 3.12733 D77 1.03546 0.00000 0.00000 -0.00100 -0.00100 1.03446 D78 -3.13811 0.00001 0.00000 -0.00105 -0.00105 -3.13916 D79 -1.02746 0.00000 0.00000 -0.00117 -0.00117 -1.02863 D80 -3.14108 -0.00000 0.00000 -0.00141 -0.00141 3.14069 D81 -1.03147 -0.00000 0.00000 -0.00146 -0.00146 -1.03293 D82 1.07919 -0.00000 0.00000 -0.00158 -0.00158 1.07761 D83 -1.08528 -0.00000 0.00000 -0.00170 -0.00170 -1.08698 D84 1.02433 -0.00000 0.00000 -0.00175 -0.00175 1.02258 D85 3.13499 -0.00000 0.00000 -0.00187 -0.00187 3.13312 D86 -0.99122 -0.00000 0.00000 0.00166 0.00166 -0.98956 D87 1.07900 0.00000 0.00000 0.00185 0.00185 1.08085 D88 -3.09655 -0.00001 0.00000 0.00165 0.00165 -3.09489 D89 -3.13465 0.00000 0.00000 0.00182 0.00182 -3.13283 D90 -1.06443 0.00001 0.00000 0.00201 0.00201 -1.06242 D91 1.04321 -0.00000 0.00000 0.00182 0.00182 1.04502 D92 1.09413 0.00000 0.00000 0.00209 0.00209 1.09622 D93 -3.11884 0.00001 0.00000 0.00228 0.00228 -3.11656 D94 -1.01120 0.00000 0.00000 0.00209 0.00209 -1.00911 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.035040 0.001800 NO RMS Displacement 0.008666 0.001200 NO Predicted change in Energy=-1.169115D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050633 -0.307987 0.199428 2 6 0 0.174237 -0.098055 1.691813 3 6 0 1.492776 0.140249 2.221498 4 1 0 1.526952 0.283784 3.305034 5 1 0 2.241217 -0.594292 1.902529 6 1 0 -0.611933 0.525701 2.114469 7 6 0 -1.371933 -0.398485 -0.359814 8 1 0 -1.938003 0.492570 -0.048931 9 6 0 -1.407807 -0.510899 -1.889054 10 1 0 -0.887663 0.350987 -2.333414 11 1 0 -0.841776 -1.401430 -2.201626 12 6 0 -2.829127 -0.591964 -2.460762 13 1 0 -3.393658 0.299920 -2.153027 14 6 0 -2.861282 -0.713906 -3.987826 15 1 0 -2.375955 0.147394 -4.463778 16 1 0 -2.335500 -1.616447 -4.323798 17 1 0 -3.889450 -0.767448 -4.364637 18 1 0 -3.349735 -1.450725 -2.013409 19 1 0 -1.879120 -1.260675 0.089590 20 1 0 0.562672 0.569036 -0.229976 21 1 0 0.640460 -1.184630 -0.098497 22 1 0 1.859847 1.216071 1.651858 23 8 0 2.341081 2.275272 0.836859 24 6 0 2.132873 3.534095 1.381571 25 6 0 2.980715 3.730068 2.666910 26 1 0 2.886126 4.737613 3.097225 27 1 0 2.677892 3.006011 3.433942 28 1 0 4.039743 3.551552 2.440813 29 6 0 2.563135 4.598039 0.340949 30 1 0 1.975839 4.477300 -0.578335 31 1 0 2.429649 5.628025 0.701922 32 1 0 3.620206 4.459489 0.081077 33 6 0 0.639141 3.771291 1.731107 34 1 0 0.022356 3.628009 0.834686 35 1 0 0.302657 3.050826 2.487024 36 1 0 0.446889 4.781258 2.120762 37 35 0 -0.767548 -2.040684 2.623633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512138 0.000000 3 C 2.523778 1.440799 0.000000 4 H 3.489198 2.139655 1.093536 0.000000 5 H 2.789477 2.136132 1.096109 1.802279 0.000000 6 H 2.191213 1.088932 2.142389 2.459837 3.072421 7 C 1.531220 2.586517 3.893580 4.722302 4.267481 8 H 2.158066 2.800105 4.129071 4.826861 4.738708 9 C 2.555382 3.936484 5.072870 6.018545 5.262930 10 H 2.780277 4.187090 5.143747 6.134084 5.350389 11 H 2.785152 4.229649 5.233634 6.226887 5.196192 12 C 3.930684 5.148594 6.413933 7.279201 6.689298 13 H 4.215061 5.260328 6.560427 7.348680 6.999927 14 C 5.116358 6.469308 7.631717 8.569585 7.793978 15 H 5.276476 6.667461 7.723992 8.695156 7.899257 16 H 5.278756 6.692672 7.783481 8.759480 7.794760 17 H 6.046987 7.324085 8.553914 9.448088 8.768833 18 H 4.214855 5.289307 6.626881 7.421350 6.879448 19 H 2.154908 2.852206 4.228156 4.932115 4.550604 20 H 1.102607 2.071030 2.656817 3.675256 2.952698 21 H 1.097796 2.145511 2.804304 3.811316 2.629644 22 H 2.775889 2.137710 1.271465 1.926907 1.867000 23 O 3.510797 3.325483 2.682381 3.274251 3.062682 24 C 4.527116 4.138239 3.554349 3.825098 4.162537 25 C 5.565945 4.845788 3.911414 3.794404 4.453226 26 H 6.472660 5.719546 4.883040 4.661237 5.502037 27 H 5.324205 4.351842 3.329732 2.958344 3.936761 28 H 5.986055 5.368684 4.262878 4.211806 4.551095 29 C 5.513782 5.439206 4.955202 5.335942 5.431617 30 H 5.216350 5.416014 5.184827 5.733030 5.652093 31 H 6.414707 6.233359 5.770835 6.012651 6.339889 32 H 5.956903 5.936361 5.269079 5.675573 5.546170 33 C 4.396918 3.897373 3.762133 3.927870 4.653423 34 H 3.987032 3.826394 4.031111 4.421569 4.887889 35 H 4.071638 3.250278 3.155685 3.134416 4.169716 36 H 5.454261 4.905714 4.758466 4.774548 5.671311 37 Br 3.090053 2.351394 3.166582 3.336494 3.415363 6 7 8 9 10 6 H 0.000000 7 C 2.748417 0.000000 8 H 2.537688 1.100483 0.000000 9 C 4.211431 1.533786 2.161969 0.000000 10 H 4.459845 2.165947 2.518357 1.100388 0.000000 11 H 4.732371 2.163155 3.069698 1.100517 1.757965 12 C 5.205561 2.564144 2.790564 1.534136 2.162095 13 H 5.099068 2.791193 2.565788 2.161184 2.512998 14 C 6.620740 3.934479 4.221720 2.560985 2.786798 15 H 6.821160 4.260114 4.449924 2.828404 2.606706 16 H 7.000769 4.257354 4.783350 2.830341 3.150977 17 H 7.375173 4.744748 4.901134 3.514667 3.793084 18 H 5.333029 2.784473 3.102992 2.160977 3.067632 19 H 2.982790 1.096620 1.759695 2.167795 3.074312 20 H 2.622594 2.166945 2.508386 2.793132 2.564268 21 H 3.064464 2.176243 3.076350 2.802750 3.112577 22 H 2.607742 4.134975 4.223719 5.118402 4.917273 23 O 3.662455 4.729426 4.719450 5.408097 4.917143 24 C 4.137817 5.548087 5.279132 6.292486 5.749516 25 C 4.845645 6.719491 6.484672 7.615887 7.168388 26 H 5.562592 7.514099 7.154782 8.417109 7.935730 27 H 4.326187 6.510319 6.305099 7.576007 7.281809 28 H 5.558810 7.261718 7.161679 8.057733 7.570746 29 C 5.459887 6.398522 6.104681 6.844161 6.090786 30 H 5.437176 5.918497 5.610392 6.168401 5.320376 31 H 6.105753 7.204036 6.783293 7.689318 6.932889 32 H 6.125387 6.979667 6.829863 7.339420 6.559759 33 C 3.499429 5.079705 4.534337 5.969314 5.527200 34 H 3.415331 4.425328 3.801942 5.157004 4.647996 35 H 2.711370 4.775614 4.242205 5.895900 5.651780 36 H 4.385305 6.024210 5.365456 6.893870 6.422462 37 Br 2.621030 3.458765 3.863929 4.807756 5.505165 11 12 13 14 15 11 H 0.000000 12 C 2.161470 0.000000 13 H 3.067419 1.099479 0.000000 14 C 2.782374 1.532262 2.162812 0.000000 15 H 3.141639 2.182679 2.529536 1.097228 0.000000 16 H 2.604047 2.182689 3.082922 1.097226 1.769849 17 H 3.790629 2.186280 2.505255 1.096350 1.771279 18 H 2.515495 1.099377 1.756754 2.163287 3.083268 19 H 2.519041 2.802497 3.123879 4.229530 4.791938 20 H 3.121316 4.222396 4.407164 5.243170 5.170918 21 H 2.582088 4.239055 4.764357 5.254585 5.470716 22 H 5.385110 6.493775 6.551015 7.603940 7.515657 23 O 5.734205 6.769520 6.762298 7.699179 7.407770 24 C 6.785812 7.510614 7.314083 8.474522 8.122031 25 C 8.040296 8.872838 8.696571 9.907742 9.611254 26 H 8.925409 9.589564 9.310959 10.627780 10.292152 27 H 7.973282 8.832906 8.683368 9.980124 9.802400 28 H 8.361429 9.400827 9.323729 10.351119 10.021121 29 C 7.351989 7.991383 7.757392 8.739528 8.202943 30 H 6.718147 7.233855 6.982954 7.872165 7.265182 31 H 8.279254 8.737594 8.393470 9.497777 8.933958 32 H 7.711704 8.577413 8.455029 9.237406 8.672014 33 C 6.664574 6.974141 6.587896 8.066978 7.784603 34 H 5.938112 6.066227 5.627767 7.101001 6.777928 35 H 6.566258 6.896273 6.539136 8.130646 7.994907 36 H 7.653060 7.784225 7.286800 8.857520 8.532135 37 Br 4.867985 5.674502 5.932231 7.060839 7.589865 16 17 18 19 20 16 H 0.000000 17 H 1.771222 0.000000 18 H 2.528642 2.507276 0.000000 19 H 4.451163 4.911705 2.573215 0.000000 20 H 5.471299 6.221174 4.750473 3.067950 0.000000 21 H 5.186133 6.236512 4.433887 2.527735 1.760307 22 H 7.831510 8.554939 6.905485 4.749192 2.375419 23 O 7.977986 8.667942 7.375125 5.556207 2.685538 24 C 8.890763 9.369661 8.150663 6.383974 3.722122 25 C 10.281895 10.810619 9.424469 7.427523 4.922500 26 H 11.077501 11.484490 10.163664 8.230000 5.817709 27 H 10.328782 10.871376 9.266521 7.082066 4.882346 28 H 10.635408 11.306636 9.973327 7.982401 5.302692 29 C 9.185659 9.621167 8.780238 7.356721 4.534388 30 H 8.351640 8.731843 8.097077 6.944868 4.170482 31 H 10.022319 10.320034 9.533258 8.148290 5.472423 32 H 9.580728 10.172520 9.375371 7.934919 4.957912 33 C 8.633544 8.846829 7.563199 5.861476 3.755813 34 H 7.724879 7.852085 6.728758 5.298115 3.283712 35 H 8.667791 8.893719 7.338790 5.394153 3.689035 36 H 9.497614 9.573525 8.387093 6.785347 4.825162 37 Br 7.134791 7.759080 5.340215 2.874957 4.089402 21 22 23 24 25 21 H 0.000000 22 H 3.211543 0.000000 23 O 3.967105 1.420463 0.000000 24 C 5.165681 2.349646 1.387335 0.000000 25 C 6.105614 2.933745 2.423768 1.552205 0.000000 26 H 7.094267 3.942537 3.386658 2.226952 1.099666 27 H 5.847284 2.654978 2.718871 2.188183 1.097405 28 H 6.358824 3.290725 2.662144 2.181388 1.097510 29 C 6.109751 3.694700 2.385474 1.549192 2.517507 30 H 5.837031 3.952573 2.642935 2.180717 3.478469 31 H 7.089015 4.548890 3.356637 2.221383 2.786951 32 H 6.384921 4.010733 2.641623 2.181697 2.761800 33 C 5.282859 2.832941 2.436052 1.552311 2.521982 34 H 4.941091 3.140317 2.684472 2.182243 3.481286 35 H 4.973743 2.547287 2.734904 2.192091 2.768704 36 H 6.368234 3.863532 3.393573 2.223592 2.797062 37 Br 3.182028 4.295812 5.611025 6.405726 6.881346 26 27 28 29 30 26 H 0.000000 27 H 1.776284 0.000000 28 H 1.780015 1.771598 0.000000 29 C 2.778644 3.480564 2.772171 0.000000 30 H 3.795540 4.330812 3.772527 1.097533 0.000000 31 H 2.595897 3.794801 3.150855 1.099541 1.780216 32 H 3.116630 3.773892 2.562951 1.097328 1.771746 33 C 2.801606 2.764382 3.480813 2.513524 2.760204 34 H 3.814641 3.767610 4.327227 2.764108 2.556172 35 H 3.145140 2.557421 3.770766 3.479837 3.772372 36 H 2.627786 3.138999 3.810933 2.771246 3.116922 37 Br 7.714851 6.164153 7.376759 7.770247 7.762917 31 32 33 34 35 31 H 0.000000 32 H 1.779987 0.000000 33 C 2.777157 3.476055 0.000000 34 H 3.132530 3.768794 1.097508 0.000000 35 H 3.788487 4.333479 1.097134 1.772549 0.000000 36 H 2.580980 3.786000 1.099466 1.778821 1.774639 37 Br 8.527845 8.244345 6.046026 5.996530 5.204563 36 37 36 H 0.000000 37 Br 6.947419 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.741719 0.146046 -0.612902 2 6 0 0.004247 -1.032742 -0.029331 3 6 0 1.162827 -1.504699 -0.744068 4 1 0 1.664225 -2.359106 -0.281026 5 1 0 0.985227 -1.688600 -1.809945 6 1 0 0.116236 -0.989812 1.052976 7 6 0 -1.868901 0.729936 0.243351 8 1 0 -1.471564 0.981069 1.238399 9 6 0 -2.504862 1.980537 -0.376367 10 1 0 -1.729689 2.743883 -0.541483 11 1 0 -2.902440 1.731118 -1.371786 12 6 0 -3.628926 2.579745 0.478619 13 1 0 -3.231160 2.833819 1.471636 14 6 0 -4.268638 3.823220 -0.147771 15 1 0 -3.526148 4.616958 -0.298096 16 1 0 -4.707478 3.591955 -1.126464 17 1 0 -5.065309 4.227940 0.487446 18 1 0 -4.401114 1.815494 0.646770 19 1 0 -2.634628 -0.039261 0.400106 20 1 0 0.044504 0.905244 -0.758546 21 1 0 -1.109790 -0.111331 -1.614620 22 1 0 1.953106 -0.508712 -0.734414 23 8 0 2.715482 0.675735 -0.917669 24 6 0 3.674359 0.876831 0.064580 25 6 0 4.779717 -0.210508 -0.007638 26 1 0 5.589151 -0.052482 0.719762 27 1 0 4.347822 -1.202013 0.178593 28 1 0 5.219534 -0.222948 -1.013091 29 6 0 4.330226 2.261609 -0.163951 30 1 0 3.565122 3.047151 -0.117917 31 1 0 5.107687 2.494428 0.577898 32 1 0 4.785486 2.298606 -1.161697 33 6 0 3.054323 0.860797 1.487594 34 1 0 2.263186 1.618498 1.554782 35 1 0 2.600575 -0.115769 1.697674 36 1 0 3.791725 1.065253 2.277063 37 35 0 -1.626687 -2.718626 0.134704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4210053 0.2527753 0.1671938 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.9293192970 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000120 0.000191 0.000414 Ang= -0.05 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21870000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1728 331. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1999 1970. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -3080.64496562 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0068 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 0.000011733 -0.000005818 -0.000001630 2 6 0.000012731 -0.000020941 0.000003364 3 6 0.000004616 0.000010803 0.000000551 4 1 -0.000000698 -0.000002978 0.000001222 5 1 0.000013551 0.000007384 -0.000002166 6 1 0.000001558 -0.000008297 -0.000004135 7 6 0.000000752 0.000003117 0.000002433 8 1 0.000003820 -0.000000007 -0.000015648 9 6 0.000001072 -0.000011142 -0.000003587 10 1 0.000003829 -0.000000088 -0.000002668 11 1 0.000004218 0.000000041 -0.000002737 12 6 0.000006918 -0.000000937 0.000000269 13 1 -0.000001285 -0.000006688 0.000002198 14 6 0.000002102 0.000001132 0.000000411 15 1 0.000000209 0.000002522 0.000000129 16 1 0.000004145 0.000001724 -0.000003461 17 1 0.000001660 -0.000001557 -0.000000202 18 1 0.000007590 -0.000008708 -0.000004673 19 1 -0.000000248 0.000004304 0.000005393 20 1 0.000003781 0.000004196 0.000010684 21 1 0.000009619 0.000007587 -0.000018787 22 1 0.000031924 0.000009218 0.000013807 23 8 -0.000068586 0.000022054 -0.000062680 24 6 0.000034658 0.000011459 0.000040404 25 6 -0.000003537 0.000002006 0.000006027 26 1 0.000003915 0.000004162 0.000000859 27 1 -0.000020624 -0.000002466 0.000006652 28 1 -0.000005481 -0.000010049 0.000008450 29 6 -0.000012509 0.000005325 0.000015588 30 1 -0.000018222 0.000019062 0.000005563 31 1 -0.000000562 0.000004388 0.000012376 32 1 -0.000010205 -0.000001752 -0.000010479 33 6 -0.000018716 -0.000027716 -0.000020214 34 1 -0.000004166 0.000005529 0.000014305 35 1 -0.000007619 -0.000003700 0.000000397 36 1 -0.000010064 -0.000003508 0.000010451 37 35 0.000018123 -0.000009659 -0.000008470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068586 RMS 0.000013749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076740 RMS 0.000011502 Search for a saddle point. Step number 82 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 27 29 30 31 32 34 36 37 38 40 41 42 43 44 46 47 48 50 52 53 56 57 58 59 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 78 79 80 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03949 0.00099 0.00198 0.00215 0.00287 Eigenvalues --- 0.00339 0.00346 0.00412 0.00535 0.00623 Eigenvalues --- 0.00742 0.01205 0.01357 0.01685 0.02615 Eigenvalues --- 0.02950 0.03329 0.03675 0.03738 0.04022 Eigenvalues --- 0.04192 0.04260 0.04342 0.04368 0.04493 Eigenvalues --- 0.04535 0.04579 0.04604 0.04721 0.04734 Eigenvalues --- 0.04757 0.04894 0.04907 0.04923 0.04939 Eigenvalues --- 0.05422 0.05736 0.05968 0.06450 0.06812 Eigenvalues --- 0.07012 0.07110 0.07348 0.08074 0.08384 Eigenvalues --- 0.08795 0.09611 0.09792 0.10362 0.11062 Eigenvalues --- 0.11584 0.11816 0.11960 0.12048 0.12422 Eigenvalues --- 0.12551 0.12649 0.13171 0.13559 0.13803 Eigenvalues --- 0.13990 0.14395 0.14687 0.14775 0.15163 Eigenvalues --- 0.17044 0.17727 0.17984 0.19412 0.20248 Eigenvalues --- 0.22513 0.24231 0.24553 0.24988 0.26084 Eigenvalues --- 0.27542 0.31638 0.32624 0.32752 0.32845 Eigenvalues --- 0.33032 0.33053 0.33106 0.33221 0.33339 Eigenvalues --- 0.33468 0.33755 0.33953 0.34032 0.34106 Eigenvalues --- 0.34199 0.34237 0.34275 0.34356 0.34683 Eigenvalues --- 0.34804 0.34816 0.35197 0.35241 0.35422 Eigenvalues --- 0.35498 0.36412 0.39041 0.39520 0.40768 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71736 -0.44832 -0.39441 -0.12151 0.11633 D22 D26 A44 D2 D8 1 0.08135 -0.08100 0.08017 -0.07117 -0.07056 RFO step: Lambda0=2.570810325D-09 Lambda=-2.67120663D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00484459 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00001744 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85753 -0.00000 0.00000 0.00007 0.00007 2.85760 R2 2.89359 0.00000 0.00000 0.00003 0.00003 2.89362 R3 2.08363 -0.00000 0.00000 -0.00007 -0.00007 2.08356 R4 2.07453 0.00000 0.00000 -0.00001 -0.00001 2.07453 R5 2.72271 -0.00002 0.00000 0.00004 0.00004 2.72276 R6 2.05778 -0.00000 0.00000 0.00002 0.00002 2.05780 R7 4.44349 -0.00000 0.00000 -0.00047 -0.00047 4.44302 R8 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R9 2.07135 -0.00000 0.00000 0.00001 0.00001 2.07135 R10 2.40272 -0.00000 0.00000 0.00016 0.00016 2.40288 R11 2.07961 -0.00000 0.00000 -0.00001 -0.00001 2.07960 R12 2.89844 -0.00000 0.00000 0.00001 0.00001 2.89845 R13 2.07231 0.00000 0.00000 0.00002 0.00002 2.07233 R14 2.07943 0.00000 0.00000 0.00001 0.00001 2.07945 R15 2.07968 0.00000 0.00000 -0.00001 -0.00001 2.07967 R16 2.89910 -0.00001 0.00000 -0.00002 -0.00002 2.89908 R17 2.07771 0.00000 0.00000 0.00000 0.00000 2.07772 R18 2.89556 -0.00000 0.00000 0.00000 0.00000 2.89556 R19 2.07752 0.00000 0.00000 -0.00000 -0.00000 2.07752 R20 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 R21 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 R22 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 R23 5.43288 0.00000 0.00000 -0.00038 -0.00038 5.43250 R24 2.68429 -0.00001 0.00000 -0.00007 -0.00007 2.68422 R25 2.62168 -0.00002 0.00000 0.00002 0.00002 2.62170 R26 2.93324 0.00000 0.00000 -0.00004 -0.00004 2.93320 R27 2.92755 -0.00000 0.00000 -0.00008 -0.00008 2.92747 R28 2.93344 0.00001 0.00000 -0.00001 -0.00001 2.93343 R29 2.07807 -0.00000 0.00000 -0.00003 -0.00003 2.07804 R30 2.07380 0.00001 0.00000 0.00003 0.00003 2.07383 R31 2.07399 0.00000 0.00000 0.00002 0.00002 2.07401 R32 2.07404 0.00000 0.00000 0.00004 0.00004 2.07407 R33 2.07783 -0.00000 0.00000 -0.00001 -0.00001 2.07782 R34 2.07365 0.00000 0.00000 -0.00000 -0.00000 2.07365 R35 2.07399 -0.00001 0.00000 -0.00006 -0.00006 2.07393 R36 2.07328 -0.00000 0.00000 -0.00000 -0.00000 2.07328 R37 2.07769 0.00000 0.00000 0.00004 0.00004 2.07773 A1 2.03153 0.00000 0.00000 -0.00011 -0.00012 2.03141 A2 1.80901 -0.00000 0.00000 0.00002 0.00002 1.80903 A3 1.91217 0.00000 0.00000 0.00009 0.00009 1.91226 A4 1.91369 0.00000 0.00000 -0.00017 -0.00016 1.91352 A5 1.93141 -0.00000 0.00000 0.00005 0.00005 1.93146 A6 1.85456 -0.00000 0.00000 0.00014 0.00014 1.85470 A7 2.04946 -0.00002 0.00000 -0.00001 -0.00001 2.04946 A8 1.98622 0.00001 0.00000 -0.00004 -0.00004 1.98618 A9 1.81695 0.00000 0.00000 -0.00008 -0.00008 1.81686 A10 2.00785 0.00001 0.00000 -0.00010 -0.00010 2.00774 A11 1.93638 0.00001 0.00000 0.00020 0.00020 1.93658 A12 1.60106 -0.00000 0.00000 0.00010 0.00010 1.60116 A13 1.99828 0.00001 0.00000 -0.00004 -0.00004 1.99824 A14 1.99003 -0.00002 0.00000 0.00009 0.00009 1.99012 A15 1.81259 0.00001 0.00000 -0.00045 -0.00045 1.81214 A16 1.93367 0.00000 0.00000 -0.00001 -0.00001 1.93366 A17 1.90058 -0.00001 0.00000 0.00041 0.00041 1.90099 A18 1.81266 0.00000 0.00000 -0.00000 -0.00000 1.81266 A19 1.90377 0.00000 0.00000 -0.00003 -0.00003 1.90374 A20 1.97165 -0.00000 0.00000 -0.00011 -0.00010 1.97155 A21 1.90337 0.00000 0.00000 0.00010 0.00010 1.90347 A22 1.90601 0.00000 0.00000 -0.00010 -0.00010 1.90591 A23 1.85764 0.00000 0.00000 0.00013 0.00013 1.85777 A24 1.91788 -0.00000 0.00000 0.00002 0.00002 1.91789 A25 1.91151 -0.00000 0.00000 -0.00004 -0.00004 1.91147 A26 1.90759 -0.00000 0.00000 -0.00002 -0.00002 1.90757 A27 1.97915 0.00000 0.00000 0.00006 0.00006 1.97921 A28 1.85042 0.00000 0.00000 -0.00000 -0.00000 1.85042 A29 1.90586 0.00000 0.00000 -0.00004 -0.00004 1.90582 A30 1.90488 -0.00000 0.00000 0.00004 0.00004 1.90492 A31 1.90554 0.00000 0.00000 0.00001 0.00001 1.90555 A32 1.97691 -0.00000 0.00000 -0.00001 -0.00001 1.97690 A33 1.90536 0.00000 0.00000 0.00001 0.00001 1.90538 A34 1.90999 0.00000 0.00000 -0.00003 -0.00003 1.90996 A35 1.85106 -0.00000 0.00000 0.00001 0.00001 1.85107 A36 1.91074 0.00000 0.00000 0.00001 0.00001 1.91075 A37 1.93966 -0.00000 0.00000 -0.00002 -0.00002 1.93964 A38 1.93967 -0.00000 0.00000 0.00002 0.00002 1.93969 A39 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A40 1.87645 0.00000 0.00000 -0.00000 -0.00000 1.87645 A41 1.87975 0.00000 0.00000 -0.00000 -0.00000 1.87975 A42 1.87966 0.00000 0.00000 0.00000 0.00000 1.87967 A43 1.97763 0.00000 0.00000 0.00153 0.00152 1.97915 A44 1.98284 -0.00008 0.00000 -0.00085 -0.00085 1.98199 A45 1.93661 -0.00002 0.00000 0.00014 0.00014 1.93675 A46 1.89414 0.00000 0.00000 -0.00010 -0.00010 1.89404 A47 1.95139 0.00001 0.00000 -0.00040 -0.00040 1.95099 A48 1.89423 0.00001 0.00000 0.00010 0.00010 1.89432 A49 1.89637 0.00000 0.00000 0.00018 0.00018 1.89655 A50 1.88974 -0.00001 0.00000 0.00010 0.00010 1.88984 A51 1.97440 0.00001 0.00000 0.00005 0.00005 1.97445 A52 1.92277 -0.00002 0.00000 0.00018 0.00018 1.92295 A53 1.91340 0.00001 0.00000 -0.00032 -0.00032 1.91308 A54 1.88312 0.00000 0.00000 -0.00003 -0.00003 1.88309 A55 1.88877 -0.00000 0.00000 0.00015 0.00015 1.88892 A56 1.87857 0.00000 0.00000 -0.00003 -0.00003 1.87854 A57 1.91607 0.00001 0.00000 0.00003 0.00003 1.91611 A58 1.97044 -0.00000 0.00000 0.00006 0.00006 1.97050 A59 1.91762 -0.00000 0.00000 -0.00014 -0.00014 1.91748 A60 1.88921 -0.00000 0.00000 0.00003 0.00003 1.88925 A61 1.87887 -0.00000 0.00000 -0.00008 -0.00008 1.87879 A62 1.88911 0.00000 0.00000 0.00010 0.00010 1.88921 A63 1.91444 0.00000 0.00000 -0.00004 -0.00004 1.91439 A64 1.92828 0.00001 0.00000 -0.00013 -0.00013 1.92815 A65 1.96972 -0.00000 0.00000 0.00017 0.00017 1.96989 A66 1.88038 -0.00000 0.00000 -0.00000 -0.00000 1.88038 A67 1.88717 -0.00000 0.00000 -0.00001 -0.00001 1.88716 A68 1.88117 -0.00000 0.00000 0.00001 0.00001 1.88118 A69 1.13891 -0.00000 0.00000 -0.00081 -0.00082 1.13810 A70 3.07721 0.00004 0.00000 -0.00121 -0.00121 3.07600 A71 3.30558 -0.00002 0.00000 -0.00059 -0.00059 3.30499 D1 -3.02296 -0.00000 0.00000 0.00199 0.00199 -3.02098 D2 -0.60397 0.00000 0.00000 0.00175 0.00174 -0.60223 D3 1.11226 0.00000 0.00000 0.00180 0.00180 1.11406 D4 -0.92071 0.00000 0.00000 0.00173 0.00173 -0.91899 D5 1.49827 0.00001 0.00000 0.00149 0.00149 1.49976 D6 -3.06868 0.00000 0.00000 0.00155 0.00154 -3.06713 D7 1.05292 0.00000 0.00000 0.00194 0.00194 1.05485 D8 -2.81128 0.00000 0.00000 0.00169 0.00169 -2.80959 D9 -1.09505 0.00000 0.00000 0.00175 0.00175 -1.09329 D10 0.94698 0.00001 0.00000 0.00483 0.00483 0.95181 D11 3.07006 0.00001 0.00000 0.00462 0.00462 3.07467 D12 -1.07517 0.00001 0.00000 0.00464 0.00464 -1.07053 D13 -1.09835 0.00001 0.00000 0.00500 0.00500 -1.09334 D14 1.02473 0.00001 0.00000 0.00479 0.00479 1.02952 D15 -3.12050 0.00001 0.00000 0.00481 0.00481 -3.11569 D16 -3.13852 0.00001 0.00000 0.00490 0.00490 -3.13362 D17 -1.01545 0.00001 0.00000 0.00469 0.00468 -1.01076 D18 1.12251 0.00001 0.00000 0.00471 0.00471 1.12722 D19 -3.13987 0.00001 0.00000 -0.00036 -0.00036 -3.14023 D20 -0.88743 0.00001 0.00000 -0.00032 -0.00032 -0.88775 D21 1.07315 0.00000 0.00000 -0.00054 -0.00054 1.07260 D22 0.73306 0.00001 0.00000 -0.00014 -0.00014 0.73293 D23 2.98550 0.00001 0.00000 -0.00010 -0.00010 2.98540 D24 -1.33711 0.00000 0.00000 -0.00032 -0.00032 -1.33743 D25 -1.05401 0.00000 0.00000 -0.00032 -0.00032 -1.05433 D26 1.19843 0.00000 0.00000 -0.00028 -0.00028 1.19815 D27 -3.12418 0.00000 0.00000 -0.00050 -0.00050 -3.12468 D28 -0.52576 -0.00000 0.00000 -0.00285 -0.00285 -0.52861 D29 -2.74593 0.00002 0.00000 -0.00290 -0.00290 -2.74883 D30 1.48281 0.00000 0.00000 -0.00288 -0.00288 1.47993 D31 1.62666 0.00005 0.00000 0.00488 0.00488 1.63155 D32 -0.54722 0.00003 0.00000 0.00530 0.00530 -0.54192 D33 -2.60243 0.00004 0.00000 0.00475 0.00475 -2.59768 D34 -1.00072 -0.00000 0.00000 0.00077 0.00077 -0.99996 D35 1.01943 -0.00000 0.00000 0.00073 0.00073 1.02016 D36 -3.13430 -0.00000 0.00000 0.00081 0.00081 -3.13349 D37 1.12109 0.00000 0.00000 0.00059 0.00059 1.12168 D38 3.14125 0.00000 0.00000 0.00055 0.00055 -3.14138 D39 -1.01249 -0.00000 0.00000 0.00064 0.00063 -1.01186 D40 -3.13055 0.00000 0.00000 0.00070 0.00070 -3.12986 D41 -1.11040 0.00000 0.00000 0.00066 0.00066 -1.10973 D42 1.01905 0.00000 0.00000 0.00074 0.00074 1.01979 D43 0.41528 -0.00001 0.00000 -0.00625 -0.00626 0.40902 D44 -1.63624 -0.00001 0.00000 -0.00634 -0.00634 -1.64259 D45 2.58523 -0.00001 0.00000 -0.00631 -0.00631 2.57892 D46 1.01554 0.00000 0.00000 -0.00087 -0.00087 1.01466 D47 -3.13466 0.00000 0.00000 -0.00091 -0.00091 -3.13557 D48 -1.00083 -0.00000 0.00000 -0.00090 -0.00090 -1.00173 D49 -1.12118 -0.00000 0.00000 -0.00083 -0.00083 -1.12201 D50 1.01181 -0.00000 0.00000 -0.00087 -0.00087 1.01094 D51 -3.13755 -0.00000 0.00000 -0.00085 -0.00085 -3.13841 D52 -3.13670 -0.00000 0.00000 -0.00082 -0.00082 -3.13752 D53 -1.00371 -0.00000 0.00000 -0.00086 -0.00086 -1.00457 D54 1.13012 -0.00000 0.00000 -0.00085 -0.00085 1.12927 D55 -1.04231 0.00000 0.00000 -0.00005 -0.00005 -1.04237 D56 1.04668 -0.00000 0.00000 -0.00006 -0.00006 1.04662 D57 -3.13946 -0.00000 0.00000 -0.00004 -0.00004 -3.13950 D58 1.08819 0.00000 0.00000 -0.00007 -0.00007 1.08812 D59 -3.10600 0.00000 0.00000 -0.00008 -0.00008 -3.10608 D60 -1.00895 0.00000 0.00000 -0.00006 -0.00006 -1.00901 D61 3.11004 0.00000 0.00000 -0.00007 -0.00007 3.10997 D62 -1.08415 0.00000 0.00000 -0.00007 -0.00007 -1.08422 D63 1.01290 0.00000 0.00000 -0.00005 -0.00005 1.01284 D64 0.07738 0.00001 0.00000 0.00605 0.00605 0.08343 D65 1.16323 -0.00005 0.00000 -0.00736 -0.00736 1.15586 D66 -3.04016 -0.00004 0.00000 -0.00722 -0.00722 -3.04739 D67 -0.95697 -0.00004 0.00000 -0.00741 -0.00741 -0.96439 D68 3.08493 -0.00001 0.00000 -0.00364 -0.00364 3.08129 D69 -1.08904 -0.00001 0.00000 -0.00351 -0.00351 -1.09255 D70 0.97517 -0.00001 0.00000 -0.00364 -0.00364 0.97153 D71 1.00519 -0.00000 0.00000 -0.00366 -0.00366 1.00152 D72 3.11440 -0.00001 0.00000 -0.00354 -0.00354 3.11086 D73 -1.10458 -0.00001 0.00000 -0.00366 -0.00366 -1.10824 D74 -1.04610 -0.00001 0.00000 -0.00393 -0.00393 -1.05003 D75 1.06312 -0.00001 0.00000 -0.00381 -0.00381 1.05931 D76 3.12733 -0.00001 0.00000 -0.00393 -0.00393 3.12340 D77 1.03446 0.00002 0.00000 0.00156 0.00156 1.03602 D78 -3.13916 0.00002 0.00000 0.00166 0.00166 -3.13750 D79 -1.02863 0.00002 0.00000 0.00172 0.00172 -1.02691 D80 3.14069 0.00000 0.00000 0.00172 0.00172 -3.14077 D81 -1.03293 0.00000 0.00000 0.00183 0.00183 -1.03110 D82 1.07761 0.00000 0.00000 0.00189 0.00189 1.07950 D83 -1.08698 0.00001 0.00000 0.00204 0.00204 -1.08494 D84 1.02258 0.00001 0.00000 0.00215 0.00215 1.02473 D85 3.13312 0.00001 0.00000 0.00221 0.00221 3.13532 D86 -0.98956 -0.00001 0.00000 -0.00104 -0.00104 -0.99061 D87 1.08085 -0.00001 0.00000 -0.00115 -0.00115 1.07969 D88 -3.09489 -0.00001 0.00000 -0.00111 -0.00111 -3.09600 D89 -3.13283 0.00001 0.00000 -0.00108 -0.00108 -3.13391 D90 -1.06242 0.00001 0.00000 -0.00119 -0.00119 -1.06361 D91 1.04502 0.00001 0.00000 -0.00115 -0.00115 1.04388 D92 1.09622 -0.00001 0.00000 -0.00134 -0.00134 1.09487 D93 -3.11656 -0.00001 0.00000 -0.00145 -0.00145 -3.11801 D94 -1.00911 -0.00001 0.00000 -0.00141 -0.00141 -1.01052 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.020399 0.001800 NO RMS Displacement 0.004845 0.001200 NO Predicted change in Energy=-1.334281D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051374 -0.306953 0.197847 2 6 0 0.176010 -0.098136 1.690341 3 6 0 1.494718 0.141489 2.219071 4 1 0 1.529575 0.284482 3.302658 5 1 0 2.243866 -0.591903 1.899112 6 1 0 -0.610518 0.524403 2.114146 7 6 0 -1.371669 -0.396163 -0.360439 8 1 0 -1.935440 0.497424 -0.052680 9 6 0 -1.408339 -0.513977 -1.889260 10 1 0 -0.885671 0.344724 -2.336831 11 1 0 -0.845104 -1.407343 -2.198765 12 6 0 -2.830028 -0.592678 -2.460355 13 1 0 -3.391994 0.301630 -2.154965 14 6 0 -2.862925 -0.718743 -3.987068 15 1 0 -2.375384 0.139928 -4.465502 16 1 0 -2.339689 -1.623627 -4.320706 17 1 0 -3.891336 -0.770517 -4.363466 18 1 0 -3.352904 -1.448745 -2.010490 19 1 0 -1.880747 -1.255528 0.092251 20 1 0 0.563433 0.570160 -0.231261 21 1 0 0.640493 -1.183703 -0.101148 22 1 0 1.859626 1.218030 1.649215 23 8 0 2.336631 2.278213 0.833067 24 6 0 2.131518 3.535830 1.381750 25 6 0 2.978499 3.725256 2.668610 26 1 0 2.889179 4.732781 3.100063 27 1 0 2.670480 3.002021 3.434370 28 1 0 4.036739 3.540757 2.443581 29 6 0 2.565791 4.601834 0.344970 30 1 0 1.977886 4.486786 -0.574678 31 1 0 2.436536 5.631029 0.709705 32 1 0 3.622229 4.459850 0.084383 33 6 0 0.637975 3.775669 1.730260 34 1 0 0.022098 3.638051 0.832366 35 1 0 0.298525 3.052706 2.482455 36 1 0 0.447828 4.784404 2.124178 37 35 0 -0.762657 -2.042512 2.621034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512177 0.000000 3 C 2.523825 1.440822 0.000000 4 H 3.489231 2.139650 1.093537 0.000000 5 H 2.789718 2.136217 1.096112 1.802277 0.000000 6 H 2.191222 1.088940 2.142347 2.459700 3.072440 7 C 1.531238 2.586470 3.893471 4.722158 4.268018 8 H 2.158058 2.801970 4.129592 4.828040 4.739486 9 C 2.555315 3.936575 5.073043 6.018711 5.262741 10 H 2.779807 4.188246 5.144298 6.135217 5.349251 11 H 2.785368 4.228692 5.233634 6.226317 5.196083 12 C 3.930667 5.148700 6.414005 7.279276 6.689496 13 H 4.214603 5.260878 6.560320 7.348999 6.999776 14 C 5.116271 6.469409 7.631856 8.569751 7.793750 15 H 5.275953 6.667885 7.724067 8.695626 7.898187 16 H 5.279027 6.692424 7.783765 8.759438 7.794842 17 H 6.046935 7.324204 8.554012 9.448214 8.768836 18 H 4.215394 5.289000 6.627026 7.421066 6.880625 19 H 2.155002 2.850210 4.227149 4.930380 4.551657 20 H 1.102572 2.071055 2.656158 3.674728 2.951734 21 H 1.097793 2.145608 2.805218 3.812077 2.630983 22 H 2.775215 2.137416 1.271549 1.927257 1.867069 23 O 3.508416 3.324189 2.682427 3.274932 3.063107 24 C 4.527208 4.138231 3.553615 3.824067 4.161546 25 C 5.561604 4.840381 3.904751 3.786862 4.446310 26 H 6.471083 5.717199 4.878589 4.655849 5.496451 27 H 5.318280 4.344536 3.322952 2.950259 3.931323 28 H 5.977569 5.358558 4.250565 4.198477 4.537589 29 C 5.517257 5.441580 4.955212 5.334903 5.430828 30 H 5.223809 5.422046 5.188458 5.735336 5.655393 31 H 6.419550 6.236582 5.770638 6.010952 6.338509 32 H 5.957037 5.935551 5.266065 5.671877 5.541961 33 C 4.400022 3.901458 3.765662 3.931383 4.656510 34 H 3.995814 3.836522 4.039494 4.429589 4.895581 35 H 4.070359 3.251193 3.158391 3.138675 4.172267 36 H 5.458007 4.909306 4.760424 4.775802 5.672837 37 Br 3.089765 2.351145 3.166571 3.336741 3.415350 6 7 8 9 10 6 H 0.000000 7 C 2.747792 0.000000 8 H 2.539937 1.100477 0.000000 9 C 4.212126 1.533792 2.161895 0.000000 10 H 4.463092 2.165926 2.518468 1.100395 0.000000 11 H 4.731582 2.163145 3.069633 1.100514 1.757966 12 C 5.205780 2.564191 2.790252 1.534126 2.162060 13 H 5.100151 2.790870 2.565051 2.161180 2.513282 14 C 6.621447 3.934507 4.221220 2.560967 2.786356 15 H 6.823074 4.259857 4.449085 2.828391 2.606228 16 H 7.000813 4.257634 4.783128 2.830312 3.150290 17 H 7.375638 4.744796 4.900620 3.514652 3.792760 18 H 5.331661 2.784940 3.103191 2.160977 3.067616 19 H 2.978203 1.096630 1.759782 2.167821 3.074316 20 H 2.623202 2.166815 2.506302 2.795031 2.565960 21 H 3.064340 2.176292 3.076356 2.800641 3.108625 22 H 2.607469 4.133472 4.221167 5.118617 4.918118 23 O 3.660970 4.725275 4.712361 5.406680 4.916285 24 C 4.138099 5.546901 5.275382 6.295318 5.754515 25 C 4.840861 6.714550 6.478512 7.615091 7.170373 26 H 5.561507 7.512387 7.152272 8.419648 7.941307 27 H 4.318163 6.502860 6.296589 7.572320 7.281085 28 H 5.550128 7.253464 7.152630 8.053772 7.569484 29 C 5.463000 6.401653 6.104538 6.852518 6.101445 30 H 5.443353 5.925252 5.612631 6.180799 5.334963 31 H 6.110207 7.209346 6.785964 7.700570 6.947191 32 H 6.125670 6.979809 6.826954 7.344442 6.566407 33 C 3.503832 5.080735 4.533016 5.974060 5.534810 34 H 3.426072 4.431732 3.805102 5.166501 4.659813 35 H 2.711887 4.771403 4.236387 5.894616 5.653407 36 H 4.389511 6.026786 5.366272 6.901150 6.433473 37 Br 2.620903 3.459847 3.869811 4.805837 5.504040 11 12 13 14 15 11 H 0.000000 12 C 2.161488 0.000000 13 H 3.067435 1.099480 0.000000 14 C 2.782769 1.532263 2.162794 0.000000 15 H 3.142277 2.182666 2.529472 1.097229 0.000000 16 H 2.604457 2.182703 3.082920 1.097226 1.769849 17 H 3.790911 2.186283 2.505258 1.096350 1.771279 18 H 2.515198 1.099377 1.756763 2.163295 3.083264 19 H 2.518801 2.802909 3.123873 4.230089 4.792189 20 H 3.124991 4.223343 4.406603 5.244740 5.172093 21 H 2.580119 4.237887 4.762912 5.252667 5.467642 22 H 5.386566 6.493079 6.549128 7.604030 7.515808 23 O 5.735744 6.766313 6.756652 7.697456 7.406091 24 C 6.790827 7.511544 7.312837 8.477622 8.126173 25 C 8.040824 8.870728 8.693173 9.908048 9.613230 26 H 8.928805 9.591042 9.311474 10.631710 10.297946 27 H 7.970823 8.827526 8.676771 9.976994 9.801036 28 H 8.358676 9.396082 9.317974 10.349008 10.020798 29 C 7.363083 7.997978 7.761225 8.749060 8.213675 30 H 6.734069 7.243809 6.989166 7.885138 7.279056 31 H 8.292589 8.747600 8.401225 9.511234 8.949276 32 H 7.719701 8.581104 8.456051 9.244013 8.679547 33 C 6.670860 6.976443 6.588215 8.071177 7.790149 34 H 5.949436 6.072536 5.631330 7.108584 6.786177 35 H 6.566105 6.892607 6.534065 8.128550 7.994259 36 H 7.661412 7.789434 7.290442 8.865272 8.541988 37 Br 4.862170 5.674200 5.934524 7.059073 7.588341 16 17 18 19 20 16 H 0.000000 17 H 1.771224 0.000000 18 H 2.528693 2.507269 0.000000 19 H 4.452000 4.912343 2.574120 0.000000 20 H 5.473973 6.222339 4.751771 3.067868 0.000000 21 H 5.184563 6.235026 4.434305 2.529667 1.760370 22 H 7.832573 8.554543 6.904752 4.746895 2.374034 23 O 7.978326 8.665233 7.372031 5.551793 2.682251 24 C 8.895487 9.371601 8.150593 6.381081 3.722351 25 C 10.283200 10.810027 9.420771 7.420115 4.918986 26 H 11.082093 11.487642 10.163297 8.225507 5.816719 27 H 10.326645 10.867185 9.259426 7.071785 4.877545 28 H 10.634156 11.303864 9.966981 7.971809 5.295572 29 C 9.197207 9.629434 8.785707 7.358277 4.538268 30 H 8.367277 8.743106 8.106134 6.950397 4.178346 31 H 10.037300 10.332415 9.541503 8.151371 5.477803 32 H 9.589471 10.178101 9.378298 7.933999 4.958382 33 C 8.639043 8.849630 7.564049 5.860032 3.758778 34 H 7.734173 7.857932 6.734090 5.302424 3.291854 35 H 8.666675 8.890365 7.333658 5.387316 3.687474 36 H 9.506294 9.579927 8.390064 6.784671 4.829214 37 Br 7.130935 7.758211 5.339752 2.874755 4.089028 21 22 23 24 25 21 H 0.000000 22 H 3.212223 0.000000 23 O 3.966674 1.420429 0.000000 24 C 5.166830 2.348970 1.387345 0.000000 25 C 6.102107 2.928690 2.423870 1.552181 0.000000 26 H 7.092892 3.939342 3.386663 2.226957 1.099653 27 H 5.843031 2.650827 2.720686 2.188306 1.097422 28 H 6.350642 3.281143 2.660478 2.181141 1.097519 29 C 6.113773 3.694570 2.385365 1.549151 2.517542 30 H 5.845280 3.955307 2.643528 2.180718 3.478515 31 H 7.093928 4.548633 3.356572 2.221382 2.786216 32 H 6.385519 4.008100 2.640612 2.181557 2.762652 33 C 5.286722 2.835580 2.435726 1.552306 2.522121 34 H 4.950068 3.146466 2.684440 2.182183 3.481336 35 H 4.973842 2.548992 2.733897 2.191991 2.769339 36 H 6.372400 3.864943 3.393455 2.223724 2.796873 37 Br 3.180669 4.295571 5.609908 6.405464 6.875002 26 27 28 29 30 26 H 0.000000 27 H 1.776267 0.000000 28 H 1.780107 1.771599 0.000000 29 C 2.777096 3.480626 2.773759 0.000000 30 H 3.794033 4.330899 3.774087 1.097552 0.000000 31 H 2.593366 3.793444 3.152176 1.099537 1.780250 32 H 3.115474 3.775381 2.565612 1.097328 1.771709 33 C 2.803630 2.762897 3.480747 2.513573 2.759310 34 H 3.815892 3.766814 4.326987 2.763477 2.554453 35 H 3.148901 2.556342 3.770139 3.479818 3.771326 36 H 2.629679 3.135869 3.811687 2.772126 3.116646 37 Br 7.711677 6.155912 7.364685 7.772153 7.768841 31 32 33 34 35 31 H 0.000000 32 H 1.780044 0.000000 33 C 2.778257 3.476030 0.000000 34 H 3.133132 3.767728 1.097478 0.000000 35 H 3.789655 4.333337 1.097132 1.772522 0.000000 36 H 2.583112 3.787205 1.099487 1.778805 1.774663 37 Br 8.530606 8.242726 6.050329 6.006993 5.206396 36 37 36 H 0.000000 37 Br 6.951181 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.741585 0.146532 -0.612068 2 6 0 0.004763 -1.032245 -0.028862 3 6 0 1.163681 -1.503423 -0.743612 4 1 0 1.665520 -2.357611 -0.280640 5 1 0 0.986362 -1.687251 -1.809550 6 1 0 0.116719 -0.989585 1.053467 7 6 0 -1.867363 0.731181 0.245544 8 1 0 -1.467347 0.987249 1.238250 9 6 0 -2.508046 1.977932 -0.377077 10 1 0 -1.734925 2.742016 -0.548331 11 1 0 -2.908843 1.723524 -1.369936 12 6 0 -3.629999 2.578729 0.479548 13 1 0 -3.229197 2.836990 1.470262 14 6 0 -4.273519 3.819053 -0.149189 15 1 0 -3.532612 4.613239 -0.304872 16 1 0 -4.715322 3.583662 -1.125563 17 1 0 -5.068602 4.224997 0.487235 18 1 0 -4.400571 1.814061 0.653125 19 1 0 -2.630887 -0.039080 0.407795 20 1 0 0.044631 0.905450 -0.758943 21 1 0 -1.111110 -0.111143 -1.613170 22 1 0 1.952954 -0.506535 -0.733652 23 8 0 2.712783 0.679735 -0.915421 24 6 0 3.674645 0.877780 0.064541 25 6 0 4.775449 -0.214052 -0.008945 26 1 0 5.588897 -0.056613 0.714071 27 1 0 4.340770 -1.203325 0.182700 28 1 0 5.210293 -0.231509 -1.016494 29 6 0 4.335443 2.259716 -0.166687 30 1 0 3.573817 3.048500 -0.118042 31 1 0 5.116654 2.489442 0.572174 32 1 0 4.787015 2.294514 -1.166187 33 6 0 3.057111 0.865551 1.488674 34 1 0 2.269983 1.627282 1.556887 35 1 0 2.598731 -0.108609 1.699861 36 1 0 3.796859 1.066544 2.276866 37 35 0 -1.625587 -2.718418 0.134424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4212392 0.2526820 0.1671919 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.9429767057 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000125 -0.000098 -0.000126 Ang= 0.02 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21772908. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1725 923. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2246 201. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -3080.64496542 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0068 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 0.000003362 0.000002255 -0.000003345 2 6 0.000004756 -0.000004395 -0.000006267 3 6 0.000005607 -0.000003625 -0.000002339 4 1 0.000003538 -0.000001136 -0.000003134 5 1 0.000008239 0.000003298 -0.000005269 6 1 0.000004531 -0.000006288 0.000000054 7 6 0.000006005 -0.000001732 -0.000003367 8 1 0.000000965 -0.000007266 0.000002508 9 6 0.000001847 0.000001255 -0.000003554 10 1 0.000002505 0.000000597 -0.000000500 11 1 0.000003423 0.000000203 -0.000004351 12 6 0.000003985 -0.000001159 -0.000000557 13 1 -0.000000039 -0.000006414 0.000001327 14 6 0.000002102 -0.000000980 -0.000000429 15 1 -0.000000465 0.000001423 0.000000465 16 1 0.000003980 0.000001008 -0.000003371 17 1 0.000001704 -0.000002609 -0.000000168 18 1 0.000006552 -0.000006686 -0.000002039 19 1 0.000012091 -0.000009693 -0.000003249 20 1 0.000000965 -0.000000696 -0.000000843 21 1 0.000007227 0.000001703 -0.000004306 22 1 0.000003593 0.000004551 -0.000002394 23 8 -0.000011032 0.000006046 -0.000001278 24 6 -0.000001331 0.000004870 0.000002972 25 6 -0.000005569 0.000003802 0.000001666 26 1 -0.000008243 0.000002087 0.000005239 27 1 -0.000001836 0.000002883 0.000002246 28 1 -0.000000690 0.000007595 -0.000001104 29 6 -0.000010939 0.000005577 0.000005025 30 1 -0.000011674 0.000006257 0.000004936 31 1 -0.000012817 0.000005688 0.000006890 32 1 -0.000011529 0.000011301 0.000002801 33 6 -0.000004875 -0.000003146 0.000004805 34 1 -0.000005249 -0.000000422 0.000006414 35 1 -0.000003922 -0.000004321 0.000003299 36 1 -0.000008822 -0.000003111 0.000006449 37 35 0.000012055 -0.000008720 -0.000005234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012817 RMS 0.000005141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021068 RMS 0.000002801 Search for a saddle point. Step number 83 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 27 29 30 31 32 34 36 37 38 40 41 42 43 44 46 47 48 50 52 53 56 57 58 59 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 78 79 80 81 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03925 0.00045 0.00217 0.00257 0.00271 Eigenvalues --- 0.00306 0.00349 0.00404 0.00462 0.00573 Eigenvalues --- 0.00975 0.01321 0.01356 0.01708 0.02625 Eigenvalues --- 0.02958 0.03333 0.03721 0.03743 0.04021 Eigenvalues --- 0.04191 0.04261 0.04343 0.04369 0.04497 Eigenvalues --- 0.04537 0.04576 0.04609 0.04726 0.04734 Eigenvalues --- 0.04759 0.04898 0.04908 0.04933 0.04939 Eigenvalues --- 0.05427 0.05756 0.05975 0.06484 0.06812 Eigenvalues --- 0.07014 0.07110 0.07351 0.08080 0.08413 Eigenvalues --- 0.08814 0.09617 0.09887 0.10361 0.11070 Eigenvalues --- 0.11579 0.11842 0.11960 0.12077 0.12427 Eigenvalues --- 0.12592 0.12655 0.13177 0.13584 0.13804 Eigenvalues --- 0.13989 0.14400 0.14699 0.14774 0.15166 Eigenvalues --- 0.17044 0.17736 0.17993 0.19449 0.20271 Eigenvalues --- 0.22536 0.24231 0.24563 0.24989 0.26100 Eigenvalues --- 0.27545 0.31641 0.32630 0.32752 0.32846 Eigenvalues --- 0.33033 0.33056 0.33106 0.33220 0.33340 Eigenvalues --- 0.33475 0.33755 0.33957 0.34032 0.34118 Eigenvalues --- 0.34201 0.34238 0.34283 0.34356 0.34683 Eigenvalues --- 0.34804 0.34816 0.35197 0.35241 0.35422 Eigenvalues --- 0.35498 0.36411 0.39040 0.39517 0.40771 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71739 0.44756 0.39432 0.12268 -0.11622 D26 A44 D22 D2 D8 1 0.08228 -0.08084 -0.07985 0.07067 0.07037 RFO step: Lambda0=3.700784471D-11 Lambda=-6.92047237D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142008 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85760 -0.00000 0.00000 -0.00001 -0.00001 2.85759 R2 2.89362 -0.00000 0.00000 -0.00000 -0.00000 2.89362 R3 2.08356 -0.00000 0.00000 -0.00001 -0.00001 2.08355 R4 2.07453 -0.00000 0.00000 0.00000 0.00000 2.07453 R5 2.72276 0.00000 0.00000 0.00000 0.00000 2.72276 R6 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R7 4.44302 0.00000 0.00000 -0.00000 -0.00000 4.44302 R8 2.06648 0.00000 0.00000 -0.00000 -0.00000 2.06648 R9 2.07135 0.00000 0.00000 -0.00000 -0.00000 2.07135 R10 2.40288 0.00000 0.00000 0.00007 0.00007 2.40295 R11 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 R12 2.89845 0.00000 0.00000 0.00000 0.00000 2.89845 R13 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 R14 2.07945 -0.00000 0.00000 0.00000 0.00000 2.07945 R15 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 R16 2.89908 -0.00000 0.00000 -0.00000 -0.00000 2.89907 R17 2.07772 0.00000 0.00000 -0.00000 -0.00000 2.07772 R18 2.89556 -0.00000 0.00000 -0.00000 -0.00000 2.89556 R19 2.07752 -0.00000 0.00000 0.00000 0.00000 2.07752 R20 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 R21 2.07346 0.00000 0.00000 -0.00000 -0.00000 2.07346 R22 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 R23 5.43250 0.00000 0.00000 0.00014 0.00014 5.43263 R24 2.68422 0.00000 0.00000 -0.00008 -0.00008 2.68414 R25 2.62170 0.00000 0.00000 0.00001 0.00001 2.62171 R26 2.93320 0.00000 0.00000 -0.00001 -0.00001 2.93319 R27 2.92747 -0.00000 0.00000 -0.00000 -0.00000 2.92747 R28 2.93343 -0.00000 0.00000 -0.00001 -0.00001 2.93342 R29 2.07804 0.00000 0.00000 -0.00000 -0.00000 2.07804 R30 2.07383 -0.00000 0.00000 0.00001 0.00001 2.07383 R31 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 R32 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 R33 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 R34 2.07365 -0.00000 0.00000 0.00000 0.00000 2.07365 R35 2.07393 -0.00000 0.00000 -0.00000 -0.00000 2.07393 R36 2.07328 -0.00000 0.00000 -0.00000 -0.00000 2.07328 R37 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A1 2.03141 0.00000 0.00000 0.00001 0.00001 2.03141 A2 1.80903 -0.00000 0.00000 -0.00008 -0.00008 1.80896 A3 1.91226 -0.00000 0.00000 0.00003 0.00003 1.91229 A4 1.91352 -0.00000 0.00000 -0.00001 -0.00001 1.91352 A5 1.93146 0.00000 0.00000 0.00003 0.00003 1.93149 A6 1.85470 0.00000 0.00000 0.00001 0.00001 1.85471 A7 2.04946 -0.00001 0.00000 -0.00000 -0.00000 2.04946 A8 1.98618 0.00000 0.00000 -0.00003 -0.00003 1.98615 A9 1.81686 0.00000 0.00000 0.00004 0.00004 1.81690 A10 2.00774 0.00000 0.00000 -0.00003 -0.00003 2.00771 A11 1.93658 0.00000 0.00000 0.00003 0.00003 1.93661 A12 1.60116 -0.00000 0.00000 0.00001 0.00001 1.60117 A13 1.99824 0.00000 0.00000 -0.00001 -0.00001 1.99823 A14 1.99012 -0.00000 0.00000 0.00003 0.00003 1.99015 A15 1.81214 -0.00001 0.00000 -0.00013 -0.00013 1.81200 A16 1.93366 -0.00000 0.00000 0.00001 0.00001 1.93367 A17 1.90099 0.00000 0.00000 0.00012 0.00012 1.90111 A18 1.81266 0.00000 0.00000 -0.00002 -0.00002 1.81264 A19 1.90374 -0.00000 0.00000 -0.00002 -0.00002 1.90372 A20 1.97155 -0.00000 0.00000 -0.00000 -0.00000 1.97155 A21 1.90347 -0.00000 0.00000 0.00001 0.00001 1.90348 A22 1.90591 0.00000 0.00000 -0.00000 -0.00000 1.90591 A23 1.85777 -0.00000 0.00000 0.00001 0.00001 1.85778 A24 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A25 1.91147 -0.00000 0.00000 -0.00001 -0.00001 1.91146 A26 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A27 1.97921 0.00000 0.00000 0.00001 0.00001 1.97921 A28 1.85042 0.00000 0.00000 -0.00000 -0.00000 1.85041 A29 1.90582 -0.00000 0.00000 -0.00001 -0.00001 1.90581 A30 1.90492 -0.00000 0.00000 0.00001 0.00001 1.90493 A31 1.90555 0.00000 0.00000 -0.00000 -0.00000 1.90554 A32 1.97690 -0.00000 0.00000 -0.00000 -0.00000 1.97689 A33 1.90538 0.00000 0.00000 0.00001 0.00001 1.90539 A34 1.90996 0.00000 0.00000 -0.00000 -0.00000 1.90996 A35 1.85107 -0.00000 0.00000 0.00000 0.00000 1.85107 A36 1.91075 0.00000 0.00000 -0.00000 -0.00000 1.91074 A37 1.93964 -0.00000 0.00000 -0.00001 -0.00001 1.93963 A38 1.93969 0.00000 0.00000 0.00001 0.00001 1.93970 A39 1.94561 0.00000 0.00000 0.00000 0.00000 1.94561 A40 1.87645 0.00000 0.00000 -0.00000 -0.00000 1.87645 A41 1.87975 0.00000 0.00000 -0.00000 -0.00000 1.87975 A42 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A43 1.97915 -0.00000 0.00000 -0.00003 -0.00003 1.97911 A44 1.98199 0.00002 0.00000 0.00013 0.00013 1.98211 A45 1.93675 0.00000 0.00000 -0.00002 -0.00002 1.93673 A46 1.89404 -0.00000 0.00000 -0.00000 -0.00000 1.89404 A47 1.95099 0.00000 0.00000 -0.00000 -0.00000 1.95099 A48 1.89432 -0.00000 0.00000 -0.00003 -0.00003 1.89430 A49 1.89655 0.00000 0.00000 0.00001 0.00001 1.89656 A50 1.88984 -0.00000 0.00000 0.00004 0.00004 1.88987 A51 1.97445 0.00000 0.00000 0.00001 0.00001 1.97446 A52 1.92295 0.00000 0.00000 0.00001 0.00001 1.92296 A53 1.91308 -0.00000 0.00000 -0.00003 -0.00003 1.91305 A54 1.88309 -0.00000 0.00000 -0.00000 -0.00000 1.88309 A55 1.88892 0.00000 0.00000 0.00002 0.00002 1.88894 A56 1.87854 0.00000 0.00000 -0.00001 -0.00001 1.87854 A57 1.91611 -0.00000 0.00000 0.00003 0.00003 1.91614 A58 1.97050 -0.00000 0.00000 -0.00000 -0.00000 1.97049 A59 1.91748 0.00000 0.00000 -0.00005 -0.00005 1.91743 A60 1.88925 0.00000 0.00000 -0.00000 -0.00000 1.88925 A61 1.87879 0.00000 0.00000 0.00001 0.00001 1.87879 A62 1.88921 -0.00000 0.00000 0.00001 0.00001 1.88922 A63 1.91439 -0.00000 0.00000 0.00004 0.00004 1.91443 A64 1.92815 0.00000 0.00000 -0.00000 -0.00000 1.92815 A65 1.96989 -0.00000 0.00000 -0.00002 -0.00002 1.96987 A66 1.88038 0.00000 0.00000 0.00001 0.00001 1.88039 A67 1.88716 -0.00000 0.00000 -0.00002 -0.00002 1.88714 A68 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A69 1.13810 -0.00000 0.00000 -0.00001 -0.00001 1.13809 A70 3.07600 -0.00002 0.00000 -0.00036 -0.00036 3.07564 A71 3.30499 0.00000 0.00000 0.00001 0.00001 3.30501 D1 -3.02098 0.00000 0.00000 0.00004 0.00004 -3.02094 D2 -0.60223 0.00000 0.00000 -0.00005 -0.00005 -0.60228 D3 1.11406 0.00000 0.00000 -0.00003 -0.00003 1.11403 D4 -0.91899 0.00000 0.00000 -0.00002 -0.00002 -0.91900 D5 1.49976 0.00000 0.00000 -0.00011 -0.00011 1.49965 D6 -3.06713 -0.00000 0.00000 -0.00008 -0.00008 -3.06722 D7 1.05485 0.00000 0.00000 -0.00003 -0.00003 1.05482 D8 -2.80959 -0.00000 0.00000 -0.00013 -0.00013 -2.80971 D9 -1.09329 -0.00000 0.00000 -0.00010 -0.00010 -1.09340 D10 0.95181 -0.00000 0.00000 -0.00003 -0.00003 0.95178 D11 3.07467 -0.00000 0.00000 -0.00005 -0.00005 3.07462 D12 -1.07053 -0.00000 0.00000 -0.00004 -0.00004 -1.07057 D13 -1.09334 -0.00000 0.00000 0.00006 0.00006 -1.09328 D14 1.02952 -0.00000 0.00000 0.00005 0.00005 1.02957 D15 -3.11569 0.00000 0.00000 0.00006 0.00006 -3.11562 D16 -3.13362 -0.00000 0.00000 0.00004 0.00004 -3.13358 D17 -1.01076 -0.00000 0.00000 0.00002 0.00002 -1.01074 D18 1.12722 0.00000 0.00000 0.00004 0.00004 1.12726 D19 -3.14023 -0.00000 0.00000 -0.00025 -0.00025 -3.14048 D20 -0.88775 0.00000 0.00000 -0.00021 -0.00021 -0.88796 D21 1.07260 -0.00000 0.00000 -0.00030 -0.00030 1.07230 D22 0.73293 0.00000 0.00000 -0.00016 -0.00016 0.73277 D23 2.98540 0.00000 0.00000 -0.00012 -0.00012 2.98528 D24 -1.33743 -0.00000 0.00000 -0.00021 -0.00021 -1.33764 D25 -1.05433 -0.00000 0.00000 -0.00017 -0.00017 -1.05450 D26 1.19815 0.00000 0.00000 -0.00014 -0.00014 1.19801 D27 -3.12468 -0.00000 0.00000 -0.00023 -0.00023 -3.12491 D28 -0.52861 0.00000 0.00000 0.00004 0.00004 -0.52857 D29 -2.74883 0.00001 0.00000 -0.00000 -0.00000 -2.74884 D30 1.47993 0.00000 0.00000 0.00002 0.00002 1.47995 D31 1.63155 0.00001 0.00000 0.00094 0.00094 1.63248 D32 -0.54192 0.00001 0.00000 0.00101 0.00101 -0.54091 D33 -2.59768 0.00000 0.00000 0.00087 0.00087 -2.59680 D34 -0.99996 0.00000 0.00000 0.00085 0.00085 -0.99910 D35 1.02016 0.00000 0.00000 0.00085 0.00085 1.02101 D36 -3.13349 0.00000 0.00000 0.00086 0.00086 -3.13263 D37 1.12168 0.00000 0.00000 0.00082 0.00082 1.12250 D38 -3.14138 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1.04682 D57 -3.13950 0.00000 0.00000 0.00021 0.00021 -3.13929 D58 1.08812 0.00000 0.00000 0.00020 0.00020 1.08832 D59 -3.10608 0.00000 0.00000 0.00019 0.00019 -3.10588 D60 -1.00901 0.00000 0.00000 0.00020 0.00020 -1.00881 D61 3.10997 0.00000 0.00000 0.00019 0.00019 3.11017 D62 -1.08422 0.00000 0.00000 0.00019 0.00019 -1.08403 D63 1.01284 0.00000 0.00000 0.00020 0.00020 1.01304 D64 0.08343 -0.00000 0.00000 -0.00008 -0.00008 0.08336 D65 1.15586 0.00001 0.00000 0.00072 0.00072 1.15658 D66 -3.04739 0.00001 0.00000 0.00067 0.00067 -3.04671 D67 -0.96439 0.00001 0.00000 0.00071 0.00071 -0.96367 D68 3.08129 -0.00000 0.00000 -0.00009 -0.00009 3.08120 D69 -1.09255 -0.00000 0.00000 -0.00008 -0.00008 -1.09263 D70 0.97153 -0.00000 0.00000 -0.00010 -0.00010 0.97143 D71 1.00152 -0.00000 0.00000 -0.00006 -0.00006 1.00146 D72 3.11086 -0.00000 0.00000 -0.00005 -0.00005 3.11081 D73 -1.10824 0.00000 0.00000 -0.00007 -0.00007 -1.10831 D74 -1.05003 0.00000 0.00000 -0.00010 -0.00010 -1.05012 D75 1.05931 0.00000 0.00000 -0.00008 -0.00008 1.05923 D76 3.12340 0.00000 0.00000 -0.00010 -0.00010 3.12330 D77 1.03602 0.00000 0.00000 0.00043 0.00043 1.03644 D78 -3.13750 -0.00000 0.00000 0.00045 0.00045 -3.13705 D79 -1.02691 0.00000 0.00000 0.00043 0.00043 -1.02648 D80 -3.14077 0.00000 0.00000 0.00039 0.00039 -3.14038 D81 -1.03110 -0.00000 0.00000 0.00041 0.00041 -1.03069 D82 1.07950 0.00000 0.00000 0.00039 0.00039 1.07989 D83 -1.08494 0.00000 0.00000 0.00041 0.00041 -1.08453 D84 1.02473 0.00000 0.00000 0.00043 0.00043 1.02516 D85 3.13532 0.00000 0.00000 0.00041 0.00041 3.13573 D86 -0.99061 0.00000 0.00000 -0.00012 -0.00012 -0.99072 D87 1.07969 0.00000 0.00000 -0.00008 -0.00008 1.07961 D88 -3.09600 0.00000 0.00000 -0.00010 -0.00010 -3.09611 D89 -3.13391 -0.00000 0.00000 -0.00010 -0.00010 -3.13401 D90 -1.06361 -0.00000 0.00000 -0.00007 -0.00007 -1.06368 D91 1.04388 -0.00000 0.00000 -0.00009 -0.00009 1.04379 D92 1.09487 -0.00000 0.00000 -0.00010 -0.00010 1.09478 D93 -3.11801 -0.00000 0.00000 -0.00006 -0.00006 -3.11807 D94 -1.01052 0.00000 0.00000 -0.00008 -0.00008 -1.01061 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.006328 0.001800 NO RMS Displacement 0.001420 0.001200 NO Predicted change in Energy=-3.458386D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051265 -0.307190 0.198306 2 6 0 0.175474 -0.098433 1.690839 3 6 0 1.493999 0.141427 2.219922 4 1 0 1.528502 0.284610 3.303495 5 1 0 2.243357 -0.591898 1.900303 6 1 0 -0.611248 0.524003 2.114436 7 6 0 -1.371611 -0.396600 -0.360370 8 1 0 -1.935599 0.496872 -0.052674 9 6 0 -1.407847 -0.514265 -1.889214 10 1 0 -0.884452 0.344125 -2.336534 11 1 0 -0.845102 -1.407979 -2.198603 12 6 0 -2.829390 -0.591959 -2.460803 13 1 0 -3.390848 0.302714 -2.155547 14 6 0 -2.861844 -0.717890 -3.987537 15 1 0 -2.373368 0.140387 -4.465728 16 1 0 -2.339284 -1.623210 -4.321052 17 1 0 -3.890162 -0.768725 -4.364314 18 1 0 -3.353015 -1.447699 -2.011186 19 1 0 -1.880669 -1.256093 0.092104 20 1 0 0.563258 0.570083 -0.230539 21 1 0 0.640657 -1.183781 -0.100621 22 1 0 1.858850 1.217913 1.649841 23 8 0 2.335467 2.277814 0.833172 24 6 0 2.131065 3.535654 1.381618 25 6 0 2.979807 3.725611 2.667233 26 1 0 2.891140 4.733331 3.098364 27 1 0 2.672810 3.002729 3.433743 28 1 0 4.037720 3.540940 2.440812 29 6 0 2.563946 4.601239 0.343828 30 1 0 1.974537 4.486113 -0.574848 31 1 0 2.435581 5.630572 0.708483 32 1 0 3.619925 4.458847 0.081601 33 6 0 0.637997 3.775589 1.732068 34 1 0 0.020878 3.637708 0.835068 35 1 0 0.299578 3.052870 2.484961 36 1 0 0.448394 4.784451 2.125924 37 35 0 -0.763162 -2.042948 2.621266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512171 0.000000 3 C 2.523820 1.440822 0.000000 4 H 3.489219 2.139641 1.093536 0.000000 5 H 2.789825 2.136240 1.096111 1.802284 0.000000 6 H 2.191200 1.088941 2.142325 2.459614 3.072436 7 C 1.531237 2.586471 3.893469 4.722140 4.268112 8 H 2.158040 2.801938 4.129549 4.827931 4.739538 9 C 2.555314 3.936573 5.073031 6.018685 5.262866 10 H 2.779423 4.187963 5.143871 6.134803 5.348843 11 H 2.785747 4.228977 5.234063 6.226711 5.196692 12 C 3.930666 5.148681 6.413949 7.279198 6.689695 13 H 4.214350 5.260633 6.559914 7.348569 6.999609 14 C 5.116264 6.469389 7.631798 8.569672 7.793948 15 H 5.275641 6.667605 7.723629 8.695183 7.897895 16 H 5.279322 6.692667 7.784109 8.759752 7.795478 17 H 6.046930 7.324177 8.553931 9.448107 8.769080 18 H 4.215654 5.289211 6.627303 7.421316 6.881245 19 H 2.155009 2.850238 4.227180 4.930440 4.551739 20 H 1.102566 2.070986 2.656084 3.674586 2.951851 21 H 1.097795 2.145625 2.805225 3.812144 2.631097 22 H 2.774933 2.137335 1.271586 1.927370 1.867082 23 O 3.507546 3.323810 2.682405 3.275142 3.063087 24 C 4.526946 4.138422 3.553784 3.824393 4.161530 25 C 5.561964 4.841584 3.905648 3.788352 4.446507 26 H 6.471636 5.718558 4.879471 4.657250 5.496638 27 H 5.319409 4.346447 3.324155 2.952046 3.931566 28 H 5.977354 5.359518 4.251588 4.200486 4.537867 29 C 5.516105 5.441153 4.955243 5.335265 5.430844 30 H 5.222308 5.421073 5.188252 5.735253 5.655514 31 H 6.418899 6.236554 5.770766 6.011339 6.338496 32 H 5.955171 5.934871 5.266127 5.672646 5.541899 33 C 4.400655 3.901753 3.765352 3.930562 4.656225 34 H 3.996074 3.836013 4.038798 4.428242 4.895274 35 H 4.071910 3.252190 3.158067 3.137438 4.171863 36 H 5.458775 4.909821 4.760231 4.775131 5.672559 37 Br 3.089803 2.351143 3.166599 3.336867 3.415332 6 7 8 9 10 6 H 0.000000 7 C 2.747786 0.000000 8 H 2.539883 1.100478 0.000000 9 C 4.212100 1.533793 2.161897 0.000000 10 H 4.462974 2.165923 2.518781 1.100396 0.000000 11 H 4.731760 2.163146 3.069634 1.100513 1.757965 12 C 5.205607 2.564197 2.789893 1.534124 2.162054 13 H 5.099794 2.790882 2.564668 2.161176 2.513263 14 C 6.621296 3.934509 4.220986 2.560963 2.786353 15 H 6.822814 4.259793 4.449019 2.828290 2.606117 16 H 7.000867 4.257695 4.782966 2.830402 3.150437 17 H 7.375407 4.744802 4.900234 3.514649 3.792706 18 H 5.331571 2.784954 3.102611 2.160985 3.067619 19 H 2.978254 1.096631 1.759791 2.167830 3.074317 20 H 2.623070 2.166806 2.506248 2.795043 2.565568 21 H 3.064355 2.176315 3.076360 2.800658 3.108016 22 H 2.607441 4.133216 4.220936 5.118267 4.917357 23 O 3.660686 4.724347 4.711527 5.405506 4.914679 24 C 4.138520 5.546700 5.275334 6.294766 5.753595 25 C 4.842681 6.715195 6.479496 7.615068 7.169702 26 H 5.563567 7.513326 7.153602 8.419886 7.940928 27 H 4.320844 6.504465 6.298560 7.573301 7.281373 28 H 5.551697 7.253392 7.152927 8.052827 7.567724 29 C 5.462670 6.400226 6.103191 6.850547 6.099082 30 H 5.442137 5.923141 5.610337 6.178338 5.332300 31 H 6.110395 7.208604 6.785386 7.699286 6.945595 32 H 6.125214 6.977545 6.824890 7.341284 6.562601 33 C 3.504230 5.081730 4.534168 5.975115 5.535912 34 H 3.425131 4.432125 3.805356 5.167383 4.661156 35 H 2.713312 4.773638 4.238954 5.896877 5.655621 36 H 4.390261 6.028048 5.367778 6.902416 6.434789 37 Br 2.620914 3.459888 3.869787 4.805926 5.503873 11 12 13 14 15 11 H 0.000000 12 C 2.161490 0.000000 13 H 3.067433 1.099480 0.000000 14 C 2.782760 1.532262 2.162792 0.000000 15 H 3.142115 2.182661 2.529536 1.097230 0.000000 16 H 2.604553 2.182707 3.082918 1.097225 1.769849 17 H 3.790955 2.186283 2.505185 1.096350 1.771280 18 H 2.515220 1.099378 1.756763 2.163293 3.083261 19 H 2.518493 2.803299 3.124492 4.230347 4.792362 20 H 3.125617 4.223089 4.405916 5.244543 5.171580 21 H 2.580557 4.238154 4.762922 5.252874 5.467351 22 H 5.386760 6.492506 6.548122 7.603441 7.514846 23 O 5.735220 6.764734 6.754565 7.695812 7.404057 24 C 6.790807 7.510493 7.311290 8.476415 8.124605 25 C 8.041147 8.870453 8.692564 9.907348 9.611943 26 H 8.929336 9.591012 9.311139 10.631210 10.296876 27 H 7.972037 8.828458 8.677453 9.977515 9.800947 28 H 8.358106 9.394887 9.316451 10.347236 10.018289 29 C 7.361811 7.995206 7.757819 8.746030 8.210243 30 H 6.732553 7.240260 6.984755 7.881540 7.275202 31 H 8.291878 8.745524 8.398573 9.508854 8.946541 32 H 7.717218 8.577186 8.451581 9.239579 8.674495 33 C 6.672266 6.976992 6.588323 8.071810 7.790744 34 H 5.950801 6.072633 5.630793 7.109067 6.786907 35 H 6.568504 6.894621 6.535818 8.130587 7.996204 36 H 7.662953 7.790232 7.290866 8.866106 8.542807 37 Br 4.862206 5.674690 5.935049 7.059499 7.588492 16 17 18 19 20 16 H 0.000000 17 H 1.771224 0.000000 18 H 2.528624 2.507338 0.000000 19 H 4.452084 4.912764 2.574557 0.000000 20 H 5.474266 6.222013 4.751773 3.067864 0.000000 21 H 5.185093 6.235357 4.435012 2.529715 1.760371 22 H 7.832489 8.553825 6.904502 4.746710 2.373620 23 O 7.977300 8.663355 7.370797 5.550989 2.681147 24 C 8.894849 9.370090 8.149851 6.381042 3.721785 25 C 10.282935 10.809171 9.421007 7.421111 4.918755 26 H 11.081998 11.486959 10.163764 8.226843 5.816636 27 H 10.327500 10.867666 9.260893 7.073774 4.878006 28 H 10.632847 11.301959 9.966433 7.972157 5.294714 29 C 9.194919 9.625934 8.783289 7.357057 4.536834 30 H 8.364624 8.738883 8.102840 6.948408 4.176787 31 H 10.035583 10.329536 9.539727 8.150834 5.476853 32 H 9.585768 10.173253 9.374910 7.932035 4.956121 33 C 8.640110 8.849909 7.564580 5.860971 3.759346 34 H 7.735192 7.857891 6.733920 5.302562 3.292418 35 H 8.668975 8.892192 7.335659 5.389471 3.688861 36 H 9.507511 9.580397 8.390833 6.785950 4.829804 37 Br 7.131349 7.758873 5.340532 2.874826 4.089023 21 22 23 24 25 21 H 0.000000 22 H 3.211891 0.000000 23 O 3.965727 1.420388 0.000000 24 C 5.166373 2.349035 1.387348 0.000000 25 C 6.102030 2.929195 2.423855 1.552176 0.000000 26 H 7.092981 3.939797 3.386655 2.226962 1.099652 27 H 5.843650 2.651491 2.720712 2.188313 1.097426 28 H 6.349953 3.281701 2.660387 2.181113 1.097520 29 C 6.112530 3.694553 2.385364 1.549150 2.517514 30 H 5.843956 3.955219 2.643743 2.180742 3.478508 31 H 7.093082 4.548663 3.356570 2.221379 2.785993 32 H 6.383455 4.008044 2.640378 2.181521 2.762766 33 C 5.287164 2.835304 2.435724 1.552301 2.522123 34 H 4.950393 3.146014 2.684519 2.182206 3.481353 35 H 4.975016 2.548691 2.733856 2.191984 2.769374 36 H 6.372932 3.864742 3.393447 2.223706 2.796821 37 Br 3.180809 4.295559 5.609614 6.405785 6.876642 26 27 28 29 30 26 H 0.000000 27 H 1.776269 0.000000 28 H 1.780117 1.771599 0.000000 29 C 2.777044 3.480613 2.773732 0.000000 30 H 3.793912 4.330915 3.774160 1.097553 0.000000 31 H 2.593088 3.793268 3.151885 1.099536 1.780250 32 H 3.115658 3.775469 2.565733 1.097329 1.771714 33 C 2.803692 2.762875 3.480733 2.513601 2.759175 34 H 3.815927 3.766837 4.326985 2.763495 2.554299 35 H 3.149032 2.556352 3.770129 3.479836 3.771221 36 H 2.629688 3.135754 3.811658 2.772182 3.116455 37 Br 7.713591 6.158318 7.366195 7.771846 7.767804 31 32 33 34 35 31 H 0.000000 32 H 1.780054 0.000000 33 C 2.778489 3.476029 0.000000 34 H 3.133421 3.767642 1.097477 0.000000 35 H 3.789846 4.333315 1.097132 1.772528 0.000000 36 H 2.583403 3.787332 1.099488 1.778791 1.774662 37 Br 8.530745 8.242250 6.050561 6.006253 5.207241 36 37 36 H 0.000000 37 Br 6.951734 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.741478 0.146346 -0.611965 2 6 0 0.004414 -1.032648 -0.028630 3 6 0 1.163386 -1.504096 -0.743115 4 1 0 1.665021 -2.358281 -0.279917 5 1 0 0.986264 -1.688041 -1.809066 6 1 0 0.116180 -0.989996 1.053720 7 6 0 -1.867281 0.731295 0.245410 8 1 0 -1.467395 0.987189 1.238214 9 6 0 -2.507426 1.978282 -0.377294 10 1 0 -1.733875 2.741802 -0.549124 11 1 0 -2.908834 1.723842 -1.369897 12 6 0 -3.628590 2.580086 0.479653 13 1 0 -3.227160 2.838398 1.470099 14 6 0 -4.271577 3.820635 -0.149183 15 1 0 -3.530170 4.614203 -0.305641 16 1 0 -4.714161 3.585188 -1.125188 17 1 0 -5.065959 4.227430 0.487573 18 1 0 -4.399593 1.815987 0.653832 19 1 0 -2.631081 -0.038739 0.407450 20 1 0 0.045023 0.905013 -0.758563 21 1 0 -1.110807 -0.111146 -1.613188 22 1 0 1.952678 -0.507176 -0.733150 23 8 0 2.712080 0.679329 -0.914852 24 6 0 3.674545 0.877325 0.064532 25 6 0 4.776174 -0.213545 -0.010768 26 1 0 5.590117 -0.056032 0.711672 27 1 0 4.342473 -1.203337 0.180439 28 1 0 5.210145 -0.229817 -1.018714 29 6 0 4.334067 2.259975 -0.166065 30 1 0 3.571947 3.048178 -0.115754 31 1 0 5.115976 2.489517 0.572113 32 1 0 4.784440 2.296059 -1.166061 33 6 0 3.058132 0.863369 1.489130 34 1 0 2.270508 1.624465 1.558683 35 1 0 2.600645 -0.111321 1.699804 36 1 0 3.798365 1.064197 2.276910 37 35 0 -1.626388 -2.718410 0.134353 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4211497 0.2527197 0.1671933 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.9404432955 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000023 0.000097 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= 21789075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 436. Iteration 1 A*A^-1 deviation from orthogonality is 4.53D-15 for 1942 1012. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 436. Iteration 1 A^-1*A deviation from orthogonality is 4.94D-15 for 1995 1967. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -3080.64496541 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0068 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 0.000003702 -0.000000880 -0.000003935 2 6 0.000003267 -0.000000596 -0.000004473 3 6 0.000008636 -0.000000724 -0.000003151 4 1 0.000005387 -0.000001399 -0.000003517 5 1 0.000007284 0.000002980 -0.000005923 6 1 0.000003435 -0.000006912 -0.000000588 7 6 0.000006712 -0.000004424 -0.000001253 8 1 0.000001422 -0.000006501 0.000001877 9 6 0.000003324 0.000001089 -0.000002281 10 1 0.000000056 0.000002115 -0.000000453 11 1 0.000005590 0.000001471 -0.000004514 12 6 0.000002765 -0.000003877 -0.000001011 13 1 0.000000828 -0.000006081 0.000001443 14 6 0.000002279 -0.000001140 -0.000000835 15 1 -0.000001194 0.000001530 0.000000439 16 1 0.000004525 0.000001264 -0.000003336 17 1 0.000001788 -0.000003451 -0.000000076 18 1 0.000006149 -0.000006231 -0.000001796 19 1 0.000009303 -0.000006780 -0.000004215 20 1 0.000001285 0.000000309 -0.000002812 21 1 0.000006040 0.000000541 -0.000003634 22 1 0.000000742 0.000001828 0.000000258 23 8 -0.000001465 0.000006977 0.000000805 24 6 -0.000004645 0.000002424 0.000001071 25 6 -0.000008664 0.000002830 0.000003647 26 1 -0.000008588 0.000002105 0.000004924 27 1 -0.000002343 0.000001452 -0.000000749 28 1 -0.000003226 0.000006408 0.000004401 29 6 -0.000011196 0.000005171 0.000004653 30 1 -0.000010178 0.000005180 0.000003587 31 1 -0.000014382 0.000005891 0.000005845 32 1 -0.000011194 0.000012810 0.000002343 33 6 -0.000003081 0.000001774 0.000006702 34 1 -0.000004601 -0.000001921 0.000001349 35 1 -0.000003405 -0.000004540 0.000003825 36 1 -0.000008924 -0.000003329 0.000006470 37 35 0.000012568 -0.000007363 -0.000005089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014382 RMS 0.000004932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009292 RMS 0.000002257 Search for a saddle point. Step number 84 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 27 29 30 31 32 34 36 37 38 40 41 42 43 44 46 47 48 50 52 53 56 57 58 59 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 78 79 80 81 82 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03910 0.00039 0.00061 0.00229 0.00261 Eigenvalues --- 0.00312 0.00371 0.00391 0.00434 0.00572 Eigenvalues --- 0.01044 0.01343 0.01447 0.01730 0.02634 Eigenvalues --- 0.02953 0.03329 0.03731 0.03748 0.04021 Eigenvalues --- 0.04190 0.04261 0.04343 0.04369 0.04501 Eigenvalues --- 0.04537 0.04574 0.04609 0.04727 0.04733 Eigenvalues --- 0.04763 0.04903 0.04908 0.04939 0.04942 Eigenvalues --- 0.05424 0.05767 0.05980 0.06510 0.06813 Eigenvalues --- 0.07021 0.07111 0.07353 0.08081 0.08419 Eigenvalues --- 0.08827 0.09648 0.09902 0.10360 0.11069 Eigenvalues --- 0.11581 0.11853 0.11961 0.12098 0.12429 Eigenvalues --- 0.12623 0.12693 0.13178 0.13616 0.13804 Eigenvalues --- 0.13987 0.14403 0.14709 0.14778 0.15169 Eigenvalues --- 0.17044 0.17752 0.18016 0.19490 0.20236 Eigenvalues --- 0.22558 0.24223 0.24562 0.24990 0.26116 Eigenvalues --- 0.27545 0.31644 0.32630 0.32753 0.32846 Eigenvalues --- 0.33033 0.33057 0.33106 0.33217 0.33341 Eigenvalues --- 0.33480 0.33755 0.33961 0.34032 0.34129 Eigenvalues --- 0.34204 0.34238 0.34290 0.34357 0.34683 Eigenvalues --- 0.34805 0.34817 0.35198 0.35242 0.35422 Eigenvalues --- 0.35497 0.36411 0.39038 0.39514 0.40758 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71750 0.44704 0.39411 0.12403 -0.11618 D26 A44 D22 D8 D2 1 0.08305 -0.08083 -0.07858 0.07173 0.07137 RFO step: Lambda0=2.060989227D-11 Lambda=-5.75518437D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179189 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85759 0.00000 0.00000 -0.00002 -0.00002 2.85757 R2 2.89362 -0.00000 0.00000 -0.00001 -0.00001 2.89361 R3 2.08355 -0.00000 0.00000 -0.00000 -0.00000 2.08355 R4 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 R5 2.72276 0.00000 0.00000 0.00002 0.00002 2.72278 R6 2.05780 0.00000 0.00000 0.00001 0.00001 2.05781 R7 4.44302 0.00000 0.00000 0.00002 0.00002 4.44304 R8 2.06648 -0.00000 0.00000 0.00000 0.00000 2.06649 R9 2.07135 0.00000 0.00000 -0.00000 -0.00000 2.07135 R10 2.40295 -0.00000 0.00000 -0.00015 -0.00015 2.40280 R11 2.07960 0.00000 0.00000 0.00001 0.00001 2.07961 R12 2.89845 -0.00000 0.00000 -0.00000 -0.00000 2.89845 R13 2.07233 -0.00000 0.00000 -0.00001 -0.00001 2.07233 R14 2.07945 0.00000 0.00000 -0.00000 -0.00000 2.07944 R15 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 R16 2.89907 0.00000 0.00000 0.00001 0.00001 2.89908 R17 2.07772 0.00000 0.00000 -0.00000 -0.00000 2.07771 R18 2.89556 -0.00000 0.00000 -0.00000 -0.00000 2.89556 R19 2.07752 -0.00000 0.00000 0.00000 0.00000 2.07753 R20 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07347 R21 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07345 R22 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 R23 5.43263 -0.00000 0.00000 0.00071 0.00071 5.43334 R24 2.68414 0.00000 0.00000 0.00021 0.00021 2.68435 R25 2.62171 -0.00000 0.00000 -0.00003 -0.00003 2.62168 R26 2.93319 0.00000 0.00000 -0.00001 -0.00001 2.93318 R27 2.92747 -0.00000 0.00000 -0.00001 -0.00001 2.92746 R28 2.93342 -0.00000 0.00000 -0.00001 -0.00001 2.93341 R29 2.07804 -0.00000 0.00000 -0.00000 -0.00000 2.07804 R30 2.07383 -0.00000 0.00000 -0.00001 -0.00001 2.07383 R31 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 R32 2.07407 0.00000 0.00000 0.00000 0.00000 2.07408 R33 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 R34 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 R35 2.07393 0.00000 0.00000 0.00001 0.00001 2.07394 R36 2.07328 0.00000 0.00000 0.00000 0.00000 2.07328 R37 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A1 2.03141 -0.00000 0.00000 -0.00004 -0.00004 2.03137 A2 1.80896 0.00000 0.00000 0.00003 0.00003 1.80899 A3 1.91229 0.00000 0.00000 0.00003 0.00003 1.91232 A4 1.91352 -0.00000 0.00000 -0.00004 -0.00004 1.91348 A5 1.93149 0.00000 0.00000 0.00002 0.00002 1.93151 A6 1.85471 0.00000 0.00000 -0.00001 -0.00001 1.85471 A7 2.04946 0.00001 0.00000 0.00013 0.00013 2.04959 A8 1.98615 -0.00000 0.00000 -0.00006 -0.00006 1.98609 A9 1.81690 0.00000 0.00000 0.00002 0.00002 1.81692 A10 2.00771 -0.00000 0.00000 -0.00003 -0.00003 2.00768 A11 1.93661 -0.00000 0.00000 -0.00009 -0.00009 1.93651 A12 1.60117 0.00000 0.00000 -0.00001 -0.00001 1.60117 A13 1.99823 -0.00001 0.00000 -0.00012 -0.00012 1.99811 A14 1.99015 0.00000 0.00000 0.00006 0.00006 1.99022 A15 1.81200 0.00001 0.00000 0.00017 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D74 -1.05012 0.00000 0.00000 -0.00008 -0.00008 -1.05020 D75 1.05923 0.00000 0.00000 -0.00010 -0.00010 1.05913 D76 3.12330 0.00000 0.00000 -0.00014 -0.00014 3.12316 D77 1.03644 -0.00000 0.00000 0.00011 0.00011 1.03655 D78 -3.13705 -0.00000 0.00000 0.00009 0.00009 -3.13696 D79 -1.02648 -0.00000 0.00000 0.00013 0.00013 -1.02635 D80 -3.14038 0.00000 0.00000 0.00021 0.00021 -3.14017 D81 -1.03069 0.00000 0.00000 0.00019 0.00019 -1.03050 D82 1.07989 0.00000 0.00000 0.00023 0.00023 1.08011 D83 -1.08453 -0.00000 0.00000 0.00019 0.00019 -1.08434 D84 1.02516 -0.00000 0.00000 0.00018 0.00018 1.02533 D85 3.13573 -0.00000 0.00000 0.00021 0.00021 3.13595 D86 -0.99072 0.00000 0.00000 -0.00018 -0.00018 -0.99090 D87 1.07961 0.00000 0.00000 -0.00020 -0.00020 1.07941 D88 -3.09611 0.00000 0.00000 -0.00016 -0.00016 -3.09626 D89 -3.13401 0.00000 0.00000 -0.00016 -0.00016 -3.13417 D90 -1.06368 0.00000 0.00000 -0.00018 -0.00018 -1.06386 D91 1.04379 0.00000 0.00000 -0.00014 -0.00014 1.04365 D92 1.09478 -0.00000 0.00000 -0.00023 -0.00023 1.09454 D93 -3.11807 -0.00000 0.00000 -0.00025 -0.00025 -3.11833 D94 -1.01061 -0.00000 0.00000 -0.00022 -0.00022 -1.01082 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.008063 0.001800 NO RMS Displacement 0.001792 0.001200 NO Predicted change in Energy=-2.876505D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051755 -0.308300 0.198578 2 6 0 0.176017 -0.099008 1.691021 3 6 0 1.494389 0.141887 2.220043 4 1 0 1.528617 0.285733 3.303537 5 1 0 2.244201 -0.591215 1.900986 6 1 0 -0.611107 0.523022 2.114476 7 6 0 -1.371150 -0.399072 -0.359793 8 1 0 -1.936325 0.493215 -0.050820 9 6 0 -1.407756 -0.514940 -1.888765 10 1 0 -0.884036 0.343711 -2.335198 11 1 0 -0.845528 -1.408574 -2.199323 12 6 0 -2.829475 -0.591261 -2.460112 13 1 0 -3.390324 0.303460 -2.153889 14 6 0 -2.862365 -0.715770 -3.986953 15 1 0 -2.372460 0.142090 -4.464431 16 1 0 -2.341441 -1.621696 -4.321371 17 1 0 -3.890826 -0.764458 -4.363622 18 1 0 -3.353518 -1.447105 -2.011173 19 1 0 -1.878862 -1.259809 0.091817 20 1 0 0.562884 0.569299 -0.230629 21 1 0 0.641859 -1.184454 -0.100225 22 1 0 1.858838 1.218179 1.649512 23 8 0 2.335692 2.278004 0.832693 24 6 0 2.130924 3.535848 1.380955 25 6 0 2.977990 3.725516 2.667711 26 1 0 2.889024 4.733240 3.098768 27 1 0 2.669704 3.002679 3.433740 28 1 0 4.036163 3.540515 2.442773 29 6 0 2.565291 4.601386 0.343747 30 1 0 1.976866 4.486489 -0.575589 31 1 0 2.436815 5.630734 0.708327 32 1 0 3.621514 4.458704 0.082668 33 6 0 0.637459 3.776076 1.729490 34 1 0 0.021564 3.638549 0.831592 35 1 0 0.297862 3.053241 2.481745 36 1 0 0.447541 4.784885 2.123329 37 35 0 -0.761191 -2.043867 2.622201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512160 0.000000 3 C 2.523921 1.440833 0.000000 4 H 3.489236 2.139571 1.093537 0.000000 5 H 2.790171 2.136291 1.096109 1.802289 0.000000 6 H 2.191152 1.088944 2.142317 2.459389 3.072440 7 C 1.531234 2.586426 3.893520 4.722033 4.268349 8 H 2.158028 2.801200 4.129170 4.827068 4.739444 9 C 2.555362 3.936521 5.073082 6.018585 5.263537 10 H 2.778641 4.186902 5.142748 6.133482 5.348385 11 H 2.786692 4.230046 5.235449 6.228058 5.198753 12 C 3.930673 5.148514 6.413825 7.278856 6.690394 13 H 4.213817 5.259666 6.558795 7.347094 6.999309 14 C 5.116327 6.469277 7.631754 8.569421 7.794893 15 H 5.274782 6.666516 7.722351 8.693697 7.897457 16 H 5.280373 6.693655 7.785493 8.760985 7.797931 17 H 6.046958 7.323984 8.553750 9.447677 8.770057 18 H 4.216132 5.289728 6.627992 7.421868 6.882732 19 H 2.155006 2.850866 4.227637 4.931000 4.551896 20 H 1.102565 2.070999 2.656346 3.674694 2.952525 21 H 1.097795 2.145638 2.805286 3.812268 2.631402 22 H 2.775048 2.137426 1.271508 1.927252 1.866990 23 O 3.508195 3.324321 2.682448 3.274993 3.063011 24 C 4.527519 4.138839 3.553621 3.823918 4.161240 25 C 5.561577 4.840658 3.904341 3.786432 4.445277 26 H 6.471346 5.717760 4.878287 4.655422 5.495480 27 H 5.318130 4.344653 3.322433 2.949716 3.930198 28 H 5.977064 5.358357 4.249812 4.197893 4.536062 29 C 5.517604 5.442195 4.955245 5.334783 5.430580 30 H 5.224498 5.422855 5.188825 5.735407 5.655791 31 H 6.420318 6.237535 5.770693 6.010739 6.338154 32 H 5.956588 5.935570 5.265733 5.671676 5.541206 33 C 4.401007 3.902651 3.765939 3.931193 4.656636 34 H 3.997403 3.838203 4.040254 4.429797 4.896389 35 H 4.071041 3.252194 3.158504 3.138344 4.172239 36 H 5.459107 4.910502 4.760534 4.775352 5.672731 37 Br 3.089825 2.351155 3.166526 3.336836 3.415074 6 7 8 9 10 6 H 0.000000 7 C 2.747714 0.000000 8 H 2.538818 1.100483 0.000000 9 C 4.211645 1.533793 2.161898 0.000000 10 H 4.461642 2.165926 2.519533 1.100394 0.000000 11 H 4.732323 2.163156 3.069642 1.100513 1.757967 12 C 5.204771 2.564174 2.788995 1.534128 2.162061 13 H 5.098156 2.790948 2.563789 2.161167 2.513159 14 C 6.620439 3.934502 4.220466 2.560979 2.786499 15 H 6.821253 4.259522 4.448984 2.827790 2.605703 16 H 7.001000 4.257977 4.782737 2.830945 3.151465 17 H 7.374275 4.744779 4.899192 3.514657 3.792536 18 H 5.331341 2.784818 3.101010 2.160996 3.067630 19 H 2.979403 1.096628 1.759756 2.167827 3.074307 20 H 2.622959 2.166775 2.506823 2.794354 2.563919 21 H 3.064360 2.176329 3.076369 2.801437 3.107854 22 H 2.607693 4.133477 4.221369 5.117982 4.915889 23 O 3.661497 4.725404 4.713406 5.405578 4.913622 24 C 4.139313 5.547822 5.277320 6.294618 5.752349 25 C 4.841865 6.715134 6.479867 7.614310 7.168051 26 H 5.562884 7.513411 7.154139 8.419097 7.939266 27 H 4.318898 6.503177 6.297227 7.571551 7.278725 28 H 5.550691 7.253535 7.153646 8.052652 7.566831 29 C 5.464251 6.402743 6.107151 6.851716 6.099378 30 H 5.444550 5.926592 5.615575 6.180161 5.333254 31 H 6.111940 7.211106 6.789313 7.700320 6.945770 32 H 6.126412 6.980005 6.828799 7.342837 6.563478 33 C 3.505637 5.082467 4.535531 5.973901 5.533332 34 H 3.428203 4.434122 3.808557 5.166698 4.658823 35 H 2.713507 4.772673 4.237831 5.894269 5.651671 36 H 4.391389 6.028843 5.369188 6.901245 6.432386 37 Br 2.620921 3.459724 3.868173 4.806711 5.503765 11 12 13 14 15 11 H 0.000000 12 C 2.161494 0.000000 13 H 3.067428 1.099478 0.000000 14 C 2.782666 1.532262 2.162798 0.000000 15 H 3.141145 2.182650 2.529959 1.097231 0.000000 16 H 2.605046 2.182718 3.082915 1.097223 1.769850 17 H 3.791164 2.186279 2.504771 1.096350 1.771279 18 H 2.515333 1.099380 1.756759 2.163282 3.083259 19 H 2.517783 2.804098 3.125943 4.230794 4.792531 20 H 3.125918 4.222037 4.404253 5.243444 5.169510 21 H 2.582395 4.239235 4.763394 5.254132 5.467370 22 H 5.387667 6.491792 6.546469 7.602608 7.512798 23 O 5.736213 6.764186 6.753203 7.694899 7.401915 24 C 6.791536 7.509487 7.309420 8.474882 8.121982 25 C 8.041529 8.868810 8.689862 9.905520 9.609147 26 H 8.929643 9.589197 9.308252 10.629093 10.293874 27 H 7.971663 8.825807 8.673598 9.974835 9.797321 28 H 8.359034 9.393980 9.314533 10.346354 10.016447 29 C 7.363458 7.995544 7.757557 8.745660 8.208854 30 H 6.734552 7.241263 6.985376 7.881565 7.274169 31 H 8.293375 8.745631 8.398076 9.508159 8.944930 32 H 7.719256 8.578062 8.451870 9.240005 8.673926 33 C 6.671987 6.974671 6.585038 8.068654 7.786535 34 H 5.950777 6.070835 5.628222 7.106020 6.782657 35 H 6.567156 6.890906 6.530935 8.126287 7.990918 36 H 7.662655 7.787793 7.287452 8.862744 8.538532 37 Br 4.863928 5.676070 5.935766 7.061139 7.589133 16 17 18 19 20 16 H 0.000000 17 H 1.771225 0.000000 18 H 2.528200 2.507733 0.000000 19 H 4.452097 4.913686 2.575317 0.000000 20 H 5.474462 6.220617 4.751255 3.067855 0.000000 21 H 5.187421 6.236842 4.436637 2.529149 1.760367 22 H 7.833178 8.552618 6.904564 4.747340 2.373915 23 O 7.977945 8.661859 7.370965 5.552251 2.682010 24 C 8.894877 9.367725 8.149568 6.382679 3.722414 25 C 10.282815 10.806487 9.419977 7.421436 4.918823 26 H 11.081581 11.483829 10.162553 8.227462 5.816719 27 H 10.326576 10.864195 9.258880 7.072956 4.877256 28 H 10.633715 11.300309 9.966011 7.972304 5.295175 29 C 9.195983 9.624607 8.784202 7.359863 4.538422 30 H 8.365918 8.737932 8.104408 6.952123 4.178842 31 H 10.036301 10.327740 9.540412 8.153818 5.478265 32 H 9.587683 10.172816 9.376238 7.934458 4.957908 33 C 8.638443 8.845781 7.563205 5.862933 3.759128 34 H 7.733498 7.853886 6.733229 5.305921 3.292664 35 H 8.666219 8.887013 7.332940 5.390018 3.687435 36 H 9.505623 9.575864 8.389270 6.788043 4.829657 37 Br 7.133625 7.761007 5.342700 2.875200 4.089064 21 22 23 24 25 21 H 0.000000 22 H 3.211738 0.000000 23 O 3.965857 1.420497 0.000000 24 C 5.166475 2.348988 1.387333 0.000000 25 C 6.101376 2.928476 2.423866 1.552171 0.000000 26 H 7.092419 3.939198 3.386659 2.226959 1.099651 27 H 5.842358 2.650550 2.720692 2.188260 1.097422 28 H 6.349289 3.280740 2.660431 2.181150 1.097521 29 C 6.113318 3.694616 2.385349 1.549143 2.517593 30 H 5.845324 3.955610 2.643751 2.180714 3.478551 31 H 7.093830 4.548685 3.356560 2.221384 2.786020 32 H 6.384124 4.007871 2.640328 2.181529 2.762993 33 C 5.287224 2.835665 2.435664 1.552296 2.522082 34 H 4.951203 3.146865 2.684451 2.182143 3.481286 35 H 4.974230 2.548864 2.733700 2.191978 2.769409 36 H 6.372988 3.864927 3.393422 2.223734 2.796746 37 Br 3.180997 4.295534 5.609954 6.406110 6.875269 26 27 28 29 30 26 H 0.000000 27 H 1.776274 0.000000 28 H 1.780126 1.771579 0.000000 29 C 2.777108 3.480635 2.773954 0.000000 30 H 3.793918 4.330870 3.774398 1.097553 0.000000 31 H 2.593106 3.793256 3.152020 1.099537 1.780250 32 H 3.115890 3.775663 2.566145 1.097328 1.771706 33 C 2.803681 2.762722 3.480725 2.513554 2.759001 34 H 3.815857 3.766716 4.326953 2.763258 2.553892 35 H 3.149164 2.556264 3.770126 3.479802 3.771013 36 H 2.629637 3.135514 3.811655 2.772264 3.116414 37 Br 7.712351 6.156075 7.364246 7.772787 7.769708 31 32 33 34 35 31 H 0.000000 32 H 1.780060 0.000000 33 C 2.778527 3.476002 0.000000 34 H 3.133279 3.767384 1.097480 0.000000 35 H 3.789935 4.333308 1.097134 1.772549 0.000000 36 H 2.583584 3.787453 1.099489 1.778800 1.774671 37 Br 8.531686 8.242619 6.051850 6.009063 5.207862 36 37 36 H 0.000000 37 Br 6.952824 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.742057 0.145873 -0.612361 2 6 0 0.003828 -1.032798 -0.028394 3 6 0 1.163236 -1.504338 -0.742133 4 1 0 1.664869 -2.358072 -0.278102 5 1 0 0.986646 -1.689067 -1.808034 6 1 0 0.115063 -0.989791 1.054000 7 6 0 -1.868510 0.730604 0.244301 8 1 0 -1.469622 0.985196 1.237847 9 6 0 -2.507236 1.978628 -0.377781 10 1 0 -1.732733 2.741155 -0.549729 11 1 0 -2.909431 1.725019 -1.370277 12 6 0 -3.627209 2.581681 0.479854 13 1 0 -3.224912 2.839389 1.470103 14 6 0 -4.269078 3.823064 -0.148476 15 1 0 -3.526580 4.615336 -0.306326 16 1 0 -4.713520 3.588012 -1.123730 17 1 0 -5.061820 4.231412 0.489329 18 1 0 -4.399034 1.818490 0.654382 19 1 0 -2.632939 -0.039148 0.404687 20 1 0 0.044281 0.904779 -0.758598 21 1 0 -1.110721 -0.111857 -1.613769 22 1 0 1.952333 -0.507358 -0.732550 23 8 0 2.712177 0.678874 -0.915039 24 6 0 3.674459 0.877133 0.064451 25 6 0 4.774880 -0.215085 -0.008826 26 1 0 5.588697 -0.057465 0.713732 27 1 0 4.339923 -1.204076 0.183644 28 1 0 5.209252 -0.233377 -1.016565 29 6 0 4.335526 2.258779 -0.167692 30 1 0 3.574212 3.047837 -0.118593 31 1 0 5.117456 2.488433 0.570432 32 1 0 4.786221 2.293149 -1.167602 33 6 0 3.057388 0.865791 1.488781 34 1 0 2.270713 1.628000 1.556912 35 1 0 2.598548 -0.108042 1.700486 36 1 0 3.797481 1.066703 2.276672 37 35 0 -1.626661 -2.718904 0.134332 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4209533 0.2527713 0.1671824 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.9175887677 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000078 0.000014 0.000111 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= 21789075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 651. Iteration 1 A*A^-1 deviation from orthogonality is 5.95D-15 for 1726 924. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 5.27D-15 for 1996 1968. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -3080.64496502 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0068 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 0.000004963 -0.000011007 -0.000002846 2 6 0.000002715 -0.000006567 0.000004437 3 6 -0.000001581 -0.000000553 -0.000007425 4 1 0.000011212 -0.000007113 -0.000004162 5 1 0.000005130 0.000002642 -0.000008710 6 1 0.000005436 -0.000004619 -0.000001878 7 6 -0.000000048 -0.000005659 0.000000340 8 1 0.000009171 -0.000000310 -0.000003530 9 6 0.000004530 -0.000008235 -0.000001599 10 1 -0.000006497 0.000005806 -0.000001059 11 1 0.000012176 0.000005348 -0.000004800 12 6 0.000003098 -0.000010696 -0.000000142 13 1 0.000004584 -0.000003598 0.000000989 14 6 0.000002695 -0.000001158 -0.000000448 15 1 -0.000004628 0.000003466 -0.000000048 16 1 0.000008357 0.000003338 -0.000003357 17 1 0.000002095 -0.000007736 0.000000177 18 1 0.000002986 -0.000004557 -0.000002120 19 1 0.000001255 -0.000000478 0.000000152 20 1 0.000005550 0.000004614 -0.000001009 21 1 0.000008768 0.000003904 -0.000007976 22 1 0.000007392 0.000001895 0.000002412 23 8 -0.000008512 0.000004769 -0.000004529 24 6 -0.000011009 0.000003750 0.000002837 25 6 -0.000000138 -0.000000702 0.000002601 26 1 -0.000007805 0.000002008 0.000005307 27 1 -0.000000122 0.000005190 0.000004990 28 1 0.000000614 0.000011063 -0.000005085 29 6 -0.000008645 0.000006158 0.000007737 30 1 -0.000009457 0.000004780 0.000004100 31 1 -0.000014732 0.000006106 0.000005605 32 1 -0.000011745 0.000013615 0.000005971 33 6 -0.000009863 -0.000000223 0.000001181 34 1 -0.000007391 -0.000003280 0.000012325 35 1 -0.000003629 -0.000004060 0.000001319 36 1 -0.000008731 -0.000002140 0.000006101 37 35 0.000011807 -0.000005761 -0.000007857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014732 RMS 0.000006009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043390 RMS 0.000005918 Search for a saddle point. Step number 85 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 27 29 30 31 32 34 36 37 38 40 41 42 43 44 46 47 48 50 52 53 56 57 58 59 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 78 79 80 81 82 83 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03900 0.00028 0.00095 0.00237 0.00271 Eigenvalues --- 0.00305 0.00333 0.00403 0.00446 0.00595 Eigenvalues --- 0.00971 0.01298 0.01352 0.01697 0.02644 Eigenvalues --- 0.02918 0.03305 0.03703 0.03755 0.04021 Eigenvalues --- 0.04186 0.04261 0.04343 0.04369 0.04505 Eigenvalues --- 0.04539 0.04572 0.04613 0.04727 0.04733 Eigenvalues --- 0.04766 0.04904 0.04909 0.04939 0.04955 Eigenvalues --- 0.05422 0.05753 0.05983 0.06524 0.06813 Eigenvalues --- 0.07020 0.07110 0.07355 0.08072 0.08393 Eigenvalues --- 0.08833 0.09654 0.09902 0.10360 0.11061 Eigenvalues --- 0.11585 0.11841 0.11961 0.12071 0.12436 Eigenvalues --- 0.12646 0.12711 0.13176 0.13646 0.13805 Eigenvalues --- 0.13977 0.14404 0.14711 0.14776 0.15169 Eigenvalues --- 0.17044 0.17777 0.18020 0.19495 0.20262 Eigenvalues --- 0.22570 0.24211 0.24553 0.24990 0.26131 Eigenvalues --- 0.27544 0.31643 0.32628 0.32753 0.32848 Eigenvalues --- 0.33030 0.33057 0.33106 0.33213 0.33341 Eigenvalues --- 0.33485 0.33754 0.33963 0.34032 0.34139 Eigenvalues --- 0.34207 0.34239 0.34299 0.34357 0.34683 Eigenvalues --- 0.34805 0.34817 0.35198 0.35242 0.35423 Eigenvalues --- 0.35497 0.36410 0.39033 0.39511 0.40780 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71786 -0.44657 -0.39407 -0.12395 0.11612 D26 A44 D22 D8 D2 1 -0.08218 0.08082 0.07876 -0.07229 -0.07134 RFO step: Lambda0=3.710089735D-10 Lambda=-2.77007436D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00249495 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85757 -0.00000 0.00000 0.00003 0.00003 2.85759 R2 2.89361 -0.00000 0.00000 -0.00000 -0.00000 2.89361 R3 2.08355 0.00000 0.00000 -0.00001 -0.00001 2.08354 R4 2.07453 -0.00000 0.00000 -0.00001 -0.00001 2.07452 R5 2.72278 -0.00000 0.00000 -0.00002 -0.00002 2.72276 R6 2.05781 -0.00000 0.00000 -0.00001 -0.00001 2.05780 R7 4.44304 -0.00000 0.00000 0.00012 0.00012 4.44316 R8 2.06649 -0.00000 0.00000 0.00000 0.00000 2.06649 R9 2.07135 -0.00000 0.00000 0.00001 0.00001 2.07135 R10 2.40280 0.00000 0.00000 -0.00004 -0.00004 2.40276 R11 2.07961 -0.00000 0.00000 -0.00001 -0.00001 2.07960 R12 2.89845 0.00000 0.00000 -0.00001 -0.00001 2.89844 R13 2.07233 0.00000 0.00000 0.00002 0.00002 2.07234 R14 2.07944 0.00000 0.00000 0.00000 0.00000 2.07945 R15 2.07967 0.00000 0.00000 -0.00000 -0.00000 2.07967 R16 2.89908 -0.00000 0.00000 0.00000 0.00000 2.89908 R17 2.07771 -0.00000 0.00000 0.00001 0.00001 2.07772 R18 2.89556 0.00000 0.00000 0.00000 0.00000 2.89556 R19 2.07753 -0.00000 0.00000 -0.00001 -0.00001 2.07752 R20 2.07347 0.00000 0.00000 -0.00000 -0.00000 2.07346 R21 2.07345 0.00000 0.00000 0.00001 0.00001 2.07346 R22 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 R23 5.43334 0.00000 0.00000 -0.00080 -0.00080 5.43254 R24 2.68435 0.00000 0.00000 0.00004 0.00004 2.68439 R25 2.62168 0.00001 0.00000 -0.00001 -0.00001 2.62167 R26 2.93318 0.00001 0.00000 0.00000 0.00000 2.93318 R27 2.92746 -0.00000 0.00000 0.00001 0.00001 2.92747 R28 2.93341 0.00000 0.00000 0.00001 0.00001 2.93342 R29 2.07804 0.00000 0.00000 0.00001 0.00001 2.07805 R30 2.07383 -0.00000 0.00000 -0.00001 -0.00001 2.07382 R31 2.07401 0.00001 0.00000 0.00001 0.00001 2.07402 R32 2.07408 0.00000 0.00000 -0.00001 -0.00001 2.07407 R33 2.07782 -0.00000 0.00000 0.00000 0.00000 2.07782 R34 2.07365 -0.00000 0.00000 0.00000 0.00000 2.07365 R35 2.07394 -0.00001 0.00000 0.00000 0.00000 2.07394 R36 2.07328 -0.00000 0.00000 0.00000 0.00000 2.07329 R37 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07772 A1 2.03137 0.00000 0.00000 -0.00011 -0.00011 2.03126 A2 1.80899 -0.00000 0.00000 0.00019 0.00019 1.80918 A3 1.91232 -0.00000 0.00000 -0.00008 -0.00008 1.91224 A4 1.91348 0.00000 0.00000 0.00004 0.00004 1.91353 A5 1.93151 -0.00000 0.00000 -0.00006 -0.00006 1.93145 A6 1.85471 -0.00000 0.00000 0.00005 0.00005 1.85475 A7 2.04959 -0.00002 0.00000 -0.00002 -0.00002 2.04957 A8 1.98609 0.00001 0.00000 0.00013 0.00013 1.98622 A9 1.81692 0.00000 0.00000 -0.00021 -0.00021 1.81671 A10 2.00768 0.00001 0.00000 0.00008 0.00008 2.00775 A11 1.93651 0.00001 0.00000 -0.00002 -0.00002 1.93650 A12 1.60117 -0.00000 0.00000 -0.00001 -0.00001 1.60115 A13 1.99811 0.00002 0.00000 0.00008 0.00008 1.99819 A14 1.99022 -0.00000 0.00000 -0.00008 -0.00008 1.99013 A15 1.81217 -0.00002 0.00000 0.00010 0.00010 1.81227 A16 1.93368 -0.00001 0.00000 -0.00000 -0.00000 1.93368 A17 1.90103 0.00000 0.00000 -0.00003 -0.00003 1.90100 A18 1.81260 0.00001 0.00000 -0.00007 -0.00007 1.81253 A19 1.90370 0.00000 0.00000 -0.00001 -0.00001 1.90370 A20 1.97161 -0.00001 0.00000 0.00002 0.00002 1.97163 A21 1.90348 0.00000 0.00000 -0.00002 -0.00002 1.90346 A22 1.90591 0.00000 0.00000 -0.00003 -0.00003 1.90587 A23 1.85773 -0.00000 0.00000 -0.00001 -0.00000 1.85772 A24 1.91790 0.00000 0.00000 0.00004 0.00004 1.91795 A25 1.91147 -0.00000 0.00000 -0.00002 -0.00002 1.91145 A26 1.90758 -0.00000 0.00000 0.00001 0.00001 1.90759 A27 1.97918 0.00001 0.00000 -0.00000 -0.00000 1.97918 A28 1.85042 0.00000 0.00000 -0.00000 -0.00000 1.85042 A29 1.90582 -0.00000 0.00000 0.00000 0.00000 1.90582 A30 1.90493 -0.00000 0.00000 0.00001 0.00001 1.90494 A31 1.90553 0.00000 0.00000 0.00002 0.00002 1.90555 A32 1.97691 -0.00001 0.00000 0.00000 0.00000 1.97691 A33 1.90540 0.00000 0.00000 -0.00002 -0.00002 1.90537 A34 1.90997 0.00000 0.00000 -0.00002 -0.00002 1.90995 A35 1.85107 -0.00000 0.00000 -0.00000 -0.00000 1.85106 A36 1.91073 0.00000 0.00000 0.00003 0.00003 1.91076 A37 1.93961 0.00000 0.00000 0.00002 0.00002 1.93963 A38 1.93972 -0.00000 0.00000 -0.00002 -0.00002 1.93970 A39 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A40 1.87645 -0.00000 0.00000 -0.00000 -0.00000 1.87645 A41 1.87974 -0.00000 0.00000 0.00001 0.00001 1.87975 A42 1.87967 -0.00000 0.00000 -0.00001 -0.00001 1.87966 A43 1.97849 -0.00000 0.00000 0.00099 0.00099 1.97948 A44 1.98195 0.00001 0.00000 0.00009 0.00009 1.98203 A45 1.93677 0.00000 0.00000 -0.00003 -0.00003 1.93674 A46 1.89404 0.00000 0.00000 0.00002 0.00002 1.89406 A47 1.95093 -0.00000 0.00000 0.00006 0.00006 1.95100 A48 1.89440 -0.00001 0.00000 0.00003 0.00003 1.89443 A49 1.89653 0.00001 0.00000 -0.00001 -0.00001 1.89651 A50 1.88983 0.00000 0.00000 -0.00008 -0.00008 1.88975 A51 1.97446 -0.00000 0.00000 -0.00001 -0.00001 1.97446 A52 1.92290 0.00001 0.00000 -0.00003 -0.00003 1.92287 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1.12102 D38 -3.13861 -0.00001 0.00000 -0.00343 -0.00343 3.14115 D39 -1.00908 -0.00001 0.00000 -0.00341 -0.00341 -1.01249 D40 -3.12715 -0.00000 0.00000 -0.00342 -0.00342 -3.13057 D41 -1.10701 -0.00000 0.00000 -0.00343 -0.00343 -1.11044 D42 1.02252 -0.00000 0.00000 -0.00341 -0.00341 1.01911 D43 0.41091 -0.00000 0.00000 -0.00337 -0.00337 0.40754 D44 -1.64063 -0.00001 0.00000 -0.00335 -0.00335 -1.64399 D45 2.58090 -0.00001 0.00000 -0.00333 -0.00333 2.57756 D46 1.01493 0.00000 0.00000 -0.00072 -0.00072 1.01420 D47 -3.13530 0.00000 0.00000 -0.00074 -0.00074 -3.13603 D48 -1.00146 0.00000 0.00000 -0.00071 -0.00071 -1.00218 D49 -1.12173 -0.00000 0.00000 -0.00070 -0.00070 -1.12243 D50 1.01123 -0.00000 0.00000 -0.00072 -0.00072 1.01051 D51 -3.13812 -0.00000 0.00000 -0.00069 -0.00069 -3.13881 D52 -3.13725 0.00000 0.00000 -0.00071 -0.00071 -3.13796 D53 -1.00429 0.00000 0.00000 -0.00072 -0.00072 -1.00501 D54 1.12955 0.00000 0.00000 -0.00070 -0.00070 1.12885 D55 -1.04102 -0.00000 0.00000 -0.00185 -0.00185 -1.04287 D56 1.04798 -0.00000 0.00000 -0.00185 -0.00185 1.04612 D57 -3.13812 -0.00000 0.00000 -0.00187 -0.00187 -3.14000 D58 1.08947 -0.00000 0.00000 -0.00184 -0.00184 1.08762 D59 -3.10473 -0.00000 0.00000 -0.00184 -0.00184 -3.10657 D60 -1.00764 -0.00000 0.00000 -0.00187 -0.00187 -1.00951 D61 3.11131 -0.00000 0.00000 -0.00184 -0.00184 3.10946 D62 -1.08289 -0.00000 0.00000 -0.00184 -0.00184 -1.08473 D63 1.01420 -0.00000 0.00000 -0.00187 -0.00187 1.01233 D64 0.08172 0.00000 0.00000 0.00330 0.00330 0.08501 D65 1.15549 0.00002 0.00000 0.00004 0.00004 1.15554 D66 -3.04766 0.00001 0.00000 0.00008 0.00008 -3.04758 D67 -0.96470 0.00001 0.00000 0.00003 0.00003 -0.96466 D68 3.08119 -0.00000 0.00000 0.00046 0.00046 3.08165 D69 -1.09267 -0.00000 0.00000 0.00042 0.00042 -1.09225 D70 0.97136 0.00000 0.00000 0.00047 0.00047 0.97183 D71 1.00136 -0.00000 0.00000 0.00043 0.00043 1.00179 D72 3.11070 0.00000 0.00000 0.00039 0.00039 3.11108 D73 -1.10846 0.00000 0.00000 0.00043 0.00043 -1.10803 D74 -1.05020 0.00000 0.00000 0.00051 0.00051 -1.04969 D75 1.05913 0.00000 0.00000 0.00047 0.00047 1.05960 D76 3.12316 0.00000 0.00000 0.00052 0.00052 3.12367 D77 1.03655 -0.00000 0.00000 -0.00173 -0.00173 1.03482 D78 -3.13696 -0.00000 0.00000 -0.00182 -0.00182 -3.13878 D79 -1.02635 -0.00000 0.00000 -0.00177 -0.00177 -1.02812 D80 -3.14017 -0.00000 0.00000 -0.00173 -0.00173 3.14128 D81 -1.03050 -0.00000 0.00000 -0.00182 -0.00182 -1.03232 D82 1.08011 -0.00000 0.00000 -0.00177 -0.00177 1.07834 D83 -1.08434 -0.00000 0.00000 -0.00177 -0.00177 -1.08611 D84 1.02533 -0.00000 0.00000 -0.00186 -0.00186 1.02347 D85 3.13595 -0.00000 0.00000 -0.00181 -0.00181 3.13414 D86 -0.99090 0.00000 0.00000 0.00064 0.00064 -0.99026 D87 1.07941 0.00000 0.00000 0.00061 0.00061 1.08002 D88 -3.09626 0.00000 0.00000 0.00065 0.00065 -3.09561 D89 -3.13417 -0.00000 0.00000 0.00064 0.00064 -3.13354 D90 -1.06386 -0.00000 0.00000 0.00061 0.00061 -1.06325 D91 1.04365 -0.00000 0.00000 0.00066 0.00066 1.04430 D92 1.09454 0.00000 0.00000 0.00065 0.00065 1.09519 D93 -3.11833 0.00000 0.00000 0.00062 0.00062 -3.11771 D94 -1.01082 0.00000 0.00000 0.00067 0.00067 -1.01015 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.012878 0.001800 NO RMS Displacement 0.002497 0.001200 NO Predicted change in Energy=-1.383065D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051756 -0.306973 0.197462 2 6 0 0.176593 -0.098478 1.689982 3 6 0 1.495280 0.141289 2.218702 4 1 0 1.530125 0.283894 3.302341 5 1 0 2.244601 -0.591794 1.898436 6 1 0 -0.610085 0.523634 2.114137 7 6 0 -1.371442 -0.395433 -0.360528 8 1 0 -1.934466 0.498744 -0.053112 9 6 0 -1.408586 -0.513982 -1.889274 10 1 0 -0.885963 0.344457 -2.337403 11 1 0 -0.845546 -1.407551 -2.198543 12 6 0 -2.830472 -0.592779 -2.459872 13 1 0 -3.392372 0.301524 -2.154339 14 6 0 -2.863920 -0.718928 -3.986566 15 1 0 -2.377038 0.139987 -4.465232 16 1 0 -2.340333 -1.623544 -4.320382 17 1 0 -3.892457 -0.771273 -4.362539 18 1 0 -3.353156 -1.448833 -2.009761 19 1 0 -1.881097 -1.254143 0.092772 20 1 0 0.564150 0.569919 -0.231666 21 1 0 0.640362 -1.184010 -0.101689 22 1 0 1.860048 1.218020 1.649252 23 8 0 2.337612 2.278339 0.833455 24 6 0 2.131798 3.535944 1.381863 25 6 0 2.977240 3.725413 2.669717 26 1 0 2.887101 4.732829 3.101261 27 1 0 2.668495 3.001936 3.434953 28 1 0 4.035815 3.541261 2.445958 29 6 0 2.567067 4.601972 0.345529 30 1 0 1.980950 4.485976 -0.575138 31 1 0 2.436110 5.631177 0.709631 32 1 0 3.624123 4.460982 0.086907 33 6 0 0.637852 3.775712 1.728659 34 1 0 0.023076 3.637667 0.830073 35 1 0 0.297612 3.052987 2.480730 36 1 0 0.447111 4.784570 2.121962 37 35 0 -0.761340 -2.043583 2.620079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512174 0.000000 3 C 2.523908 1.440822 0.000000 4 H 3.489266 2.139617 1.093537 0.000000 5 H 2.789803 2.136228 1.096112 1.802292 0.000000 6 H 2.191251 1.088941 2.142355 2.459635 3.072448 7 C 1.531232 2.586346 3.893404 4.721990 4.268166 8 H 2.158019 2.802075 4.129416 4.827900 4.739453 9 C 2.555371 3.936561 5.073193 6.018763 5.262944 10 H 2.780147 4.188680 5.144870 6.135785 5.349703 11 H 2.785187 4.228365 5.233587 6.226117 5.196124 12 C 3.930693 5.148598 6.414051 7.279180 6.689635 13 H 4.214647 5.260828 6.560359 7.348921 6.999890 14 C 5.116343 6.469380 7.632035 8.569799 7.793997 15 H 5.276318 6.668175 7.724625 8.696081 7.898817 16 H 5.278860 6.692176 7.783713 8.759262 7.794859 17 H 6.046983 7.324127 8.554135 9.448183 8.769008 18 H 4.215342 5.288732 6.626894 7.420728 6.880654 19 H 2.154997 2.849689 4.226906 4.929841 4.551979 20 H 1.102560 2.071156 2.656131 3.674796 2.951411 21 H 1.097790 2.145587 2.805623 3.812328 2.631502 22 H 2.775467 2.137486 1.271487 1.927212 1.866922 23 O 3.509054 3.324590 2.682428 3.274942 3.062760 24 C 4.527404 4.138452 3.553750 3.824405 4.161465 25 C 5.561532 4.840005 3.904557 3.786609 4.446337 26 H 6.470767 5.716650 4.878352 4.655625 5.496472 27 H 5.317664 4.343624 3.322500 2.949784 3.931344 28 H 5.978073 5.358432 4.250385 4.197894 4.537661 29 C 5.517830 5.442072 4.955320 5.335146 5.430534 30 H 5.224085 5.422518 5.188230 5.735468 5.654364 31 H 6.419430 6.236621 5.770730 6.011355 6.338398 32 H 5.958810 5.936664 5.266523 5.672029 5.542135 33 C 4.399589 3.901744 3.766213 3.932610 4.656777 34 H 3.995147 3.836899 4.039844 4.430700 4.895397 35 H 4.069777 3.251409 3.159281 3.140384 4.173039 36 H 5.457455 4.909577 4.761101 4.777270 5.673291 37 Br 3.089662 2.351220 3.166561 3.336682 3.415281 6 7 8 9 10 6 H 0.000000 7 C 2.747420 0.000000 8 H 2.539995 1.100479 0.000000 9 C 4.212072 1.533786 2.161864 0.000000 10 H 4.463678 2.165909 2.518163 1.100396 0.000000 11 H 4.731187 2.163157 3.069623 1.100512 1.757966 12 C 5.205579 2.564168 2.790473 1.534129 2.162065 13 H 5.100033 2.790639 2.565061 2.161184 2.513452 14 C 6.621352 3.934500 4.221216 2.560983 2.786188 15 H 6.823299 4.259870 4.448750 2.828627 2.606294 16 H 7.000511 4.257634 4.783139 2.830117 3.149671 17 H 7.375506 4.744772 4.900799 3.514663 3.792761 18 H 5.331191 2.785105 3.103903 2.160976 3.067618 19 H 2.976891 1.096636 1.759757 2.167859 3.074339 20 H 2.623692 2.166801 2.505999 2.795388 2.566669 21 H 3.064237 2.176282 3.076322 2.800462 3.108745 22 H 2.607651 4.133397 4.220632 5.119078 4.919055 23 O 3.661701 4.725646 4.712070 5.407801 4.917893 24 C 4.138618 5.546561 5.274300 6.295757 5.755468 25 C 4.840347 6.713777 6.476886 7.615270 7.171224 26 H 5.560760 7.511208 7.150178 8.419465 7.941844 27 H 4.316900 6.501453 6.294428 7.571768 7.281240 28 H 5.549825 7.253437 7.151679 8.054858 7.571261 29 C 5.463983 6.401908 6.104031 6.853696 6.103112 30 H 5.444798 5.925601 5.612576 6.181868 5.336380 31 H 6.110559 7.208517 6.784215 7.700582 6.947661 32 H 6.127062 6.981449 6.827652 7.347360 6.569925 33 C 3.504562 5.079411 4.531009 5.973175 5.534291 34 H 3.427378 4.430362 3.803265 5.165336 4.658807 35 H 2.712182 4.769705 4.233991 5.893328 5.652555 36 H 4.390137 6.025141 5.363876 6.899875 6.432544 37 Br 2.620965 3.460150 3.871124 4.805505 5.504079 11 12 13 14 15 11 H 0.000000 12 C 2.161499 0.000000 13 H 3.067445 1.099481 0.000000 14 C 2.782995 1.532262 2.162785 0.000000 15 H 3.142963 2.182663 2.529274 1.097229 0.000000 16 H 2.604466 2.182707 3.082923 1.097227 1.769850 17 H 3.790962 2.186279 2.505420 1.096350 1.771281 18 H 2.515045 1.099375 1.756756 2.163301 3.083260 19 H 2.519132 2.802625 3.123069 4.230058 4.792176 20 H 3.125098 4.223770 4.407128 5.245195 5.172863 21 H 2.579668 4.237602 4.762680 5.252481 5.467922 22 H 5.386965 6.493448 6.549441 7.604609 7.516779 23 O 5.736836 6.767452 6.757767 7.698840 7.407871 24 C 6.791320 7.511951 7.313183 8.478276 8.127155 25 C 8.041205 8.870681 8.692899 9.908452 9.614108 26 H 8.928877 9.590565 9.310723 10.631706 10.298406 27 H 7.970467 8.826640 8.675628 9.976542 9.801075 28 H 8.360013 9.396986 9.318615 10.350503 10.022868 29 C 7.364278 7.999321 7.762609 8.750694 8.215650 30 H 6.734849 7.245395 6.991144 7.886801 7.280969 31 H 8.292794 8.747586 8.401114 9.511488 8.949791 32 H 7.722751 8.584193 8.459046 9.247667 8.683714 33 C 6.670053 6.975441 6.587135 8.070191 7.789245 34 H 5.948213 6.071502 5.630439 7.107367 6.784877 35 H 6.564968 6.891013 6.532257 8.127025 7.992853 36 H 7.660293 7.787916 7.288763 8.863720 8.540438 37 Br 4.861147 5.673803 5.934385 7.058563 7.588154 16 17 18 19 20 16 H 0.000000 17 H 1.771223 0.000000 18 H 2.528893 2.507089 0.000000 19 H 4.452334 4.912080 2.574006 0.000000 20 H 5.474021 6.222882 4.752081 3.067849 0.000000 21 H 5.184120 6.234712 4.433853 2.529918 1.760390 22 H 7.832893 8.555129 6.904924 4.746618 2.374287 23 O 7.979342 8.666732 7.372959 5.551986 2.682973 24 C 8.895834 9.372402 8.150818 6.380440 3.722673 25 C 10.283453 10.810437 9.420417 7.418899 4.919163 26 H 11.081982 11.487639 10.162494 8.223780 5.816727 27 H 10.326115 10.866650 9.258215 7.069878 4.877199 28 H 10.635498 11.305356 9.967515 7.971401 5.296319 29 C 9.198388 9.631361 8.786846 7.358270 4.538973 30 H 8.368188 8.745283 8.107576 6.950574 4.178612 31 H 10.037251 10.332910 9.541343 8.150240 5.477828 32 H 9.592725 10.181995 9.381063 7.935372 4.960371 33 C 8.637849 8.848811 7.563055 5.858385 3.758379 34 H 7.732608 7.857058 6.733207 5.300877 3.291068 35 H 8.665091 8.888867 7.332052 5.385209 3.686971 36 H 9.504607 9.578517 8.388592 6.782641 4.828721 37 Br 7.130192 7.757552 5.339162 2.874779 4.088982 21 22 23 24 25 21 H 0.000000 22 H 3.212970 0.000000 23 O 3.967747 1.420517 0.000000 24 C 5.167521 2.349067 1.387328 0.000000 25 C 6.102797 2.928564 2.423841 1.552172 0.000000 26 H 7.093357 3.939169 3.386651 2.226959 1.099656 27 H 5.843228 2.650410 2.720454 2.188238 1.097419 28 H 6.351992 3.281182 2.660645 2.181194 1.097524 29 C 6.114719 3.694685 2.385370 1.549149 2.517627 30 H 5.845518 3.955006 2.642916 2.180636 3.478525 31 H 7.094345 4.548702 3.356568 2.221374 2.786878 32 H 6.387827 4.008701 2.641282 2.181660 2.762323 33 C 5.286684 2.835817 2.435713 1.552299 2.522074 34 H 4.949525 3.146461 2.684187 2.182094 3.481247 35 H 4.973782 2.549444 2.734080 2.192030 2.769167 36 H 6.372278 3.865246 3.393440 2.223733 2.797035 37 Br 3.179882 4.295606 5.610218 6.405822 6.874647 26 27 28 29 30 26 H 0.000000 27 H 1.776268 0.000000 28 H 1.780113 1.771594 0.000000 29 C 2.777337 3.480652 2.773829 0.000000 30 H 3.794464 4.330811 3.773855 1.097551 0.000000 31 H 2.594284 3.793980 3.153036 1.099537 1.780249 32 H 3.115034 3.775110 2.565249 1.097329 1.771707 33 C 2.803432 2.762912 3.480752 2.513488 2.759686 34 H 3.815798 3.766669 4.326945 2.763433 2.554901 35 H 3.148394 2.556215 3.770117 3.479780 3.771660 36 H 2.629687 3.136284 3.811770 2.771871 3.117077 37 Br 7.711188 6.155084 7.364340 7.772726 7.769474 31 32 33 34 35 31 H 0.000000 32 H 1.780033 0.000000 33 C 2.777570 3.476026 0.000000 34 H 3.132303 3.767981 1.097480 0.000000 35 H 3.789067 4.333419 1.097136 1.772538 0.000000 36 H 2.582157 3.786762 1.099484 1.778811 1.774668 37 Br 8.530852 8.243701 6.051163 6.007998 5.207286 36 37 36 H 0.000000 37 Br 6.952133 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.741502 0.146545 -0.612039 2 6 0 0.004725 -1.032209 -0.028641 3 6 0 1.163680 -1.503669 -0.743148 4 1 0 1.665238 -2.357912 -0.279973 5 1 0 0.986527 -1.687565 -1.809103 6 1 0 0.116455 -0.989571 1.053713 7 6 0 -1.866680 0.731772 0.245956 8 1 0 -1.465855 0.988780 1.238095 9 6 0 -2.508124 1.977882 -0.377148 10 1 0 -1.735388 2.742204 -0.549082 11 1 0 -2.909153 1.722762 -1.369728 12 6 0 -3.630032 2.578655 0.479559 13 1 0 -3.229091 2.837209 1.470142 14 6 0 -4.273916 3.818723 -0.149305 15 1 0 -3.533294 4.613205 -0.304829 16 1 0 -4.715428 3.583165 -1.125771 17 1 0 -5.069293 4.224343 0.486960 18 1 0 -4.400415 1.813870 0.653460 19 1 0 -2.629899 -0.038509 0.409588 20 1 0 0.044778 0.905235 -0.759663 21 1 0 -1.111652 -0.111520 -1.612806 22 1 0 1.953184 -0.507042 -0.733306 23 8 0 2.713613 0.678827 -0.915873 24 6 0 3.674992 0.877575 0.064397 25 6 0 4.775190 -0.214991 -0.007031 26 1 0 5.588130 -0.057305 0.716507 27 1 0 4.339683 -1.203759 0.185325 28 1 0 5.210887 -0.233856 -1.014191 29 6 0 4.336616 2.258905 -0.168072 30 1 0 3.575081 3.047930 -0.122005 31 1 0 5.116615 2.489660 0.571749 32 1 0 4.789917 2.292006 -1.166847 33 6 0 3.056621 0.867476 1.488177 34 1 0 2.269651 1.629519 1.554743 35 1 0 2.597856 -0.106259 1.700505 36 1 0 3.795922 1.069443 2.276534 37 35 0 -1.625965 -2.718190 0.134307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4212921 0.2526474 0.1671838 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.9319338296 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000026 -0.000177 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= 21772908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 941. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 963 941. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 450. Iteration 1 A^-1*A deviation from orthogonality is 5.41D-15 for 1995 1967. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -3080.64496495 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0068 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 0.000003985 -0.000003479 -0.000004991 2 6 0.000007429 -0.000008273 0.000003333 3 6 -0.000003236 -0.000002927 -0.000005492 4 1 0.000007200 -0.000002449 -0.000004819 5 1 0.000006728 0.000002375 -0.000004135 6 1 0.000006771 -0.000004552 -0.000000055 7 6 -0.000006892 0.000004782 0.000003526 8 1 -0.000000619 -0.000008494 0.000002011 9 6 0.000001724 0.000003332 -0.000003512 10 1 0.000004290 -0.000000286 -0.000000199 11 1 0.000001225 -0.000001461 -0.000004742 12 6 0.000003715 0.000001041 -0.000000090 13 1 -0.000000326 -0.000006508 0.000000541 14 6 0.000002711 -0.000001725 -0.000000331 15 1 0.000001022 0.000000391 0.000000092 16 1 0.000002660 0.000000102 -0.000003011 17 1 0.000001960 -0.000000905 -0.000000352 18 1 0.000008272 -0.000007578 -0.000001444 19 1 0.000020460 -0.000016478 -0.000010766 20 1 0.000005961 0.000003904 -0.000004015 21 1 0.000010215 0.000004582 -0.000005872 22 1 0.000010014 0.000005140 -0.000005592 23 8 -0.000014455 0.000002511 -0.000009468 24 6 -0.000002302 0.000007217 0.000011104 25 6 0.000004105 0.000004015 0.000003489 26 1 -0.000005992 0.000002491 0.000004142 27 1 -0.000001418 0.000005945 0.000006262 28 1 -0.000001951 0.000010208 -0.000007778 29 6 -0.000010864 0.000005919 0.000006352 30 1 -0.000014149 0.000012218 0.000008637 31 1 -0.000005868 0.000006148 0.000009374 32 1 -0.000012502 0.000006340 0.000001927 33 6 -0.000015707 -0.000009914 -0.000005236 34 1 -0.000010399 0.000000334 0.000015985 35 1 -0.000003656 -0.000006577 -0.000000690 36 1 -0.000008193 -0.000002747 0.000009597 37 35 0.000008082 -0.000004643 -0.000003785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020460 RMS 0.000006689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041751 RMS 0.000008098 Search for a saddle point. Step number 86 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 27 29 30 31 32 34 36 37 38 40 41 42 43 44 46 47 48 50 52 53 56 57 58 59 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 78 79 80 81 82 83 84 85 86 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03881 0.00064 0.00198 0.00230 0.00279 Eigenvalues --- 0.00301 0.00365 0.00399 0.00448 0.00564 Eigenvalues --- 0.01016 0.01329 0.01426 0.01731 0.02645 Eigenvalues --- 0.02943 0.03315 0.03739 0.03774 0.04022 Eigenvalues --- 0.04189 0.04262 0.04343 0.04369 0.04507 Eigenvalues --- 0.04539 0.04572 0.04618 0.04727 0.04738 Eigenvalues --- 0.04771 0.04906 0.04911 0.04939 0.04967 Eigenvalues --- 0.05421 0.05795 0.05989 0.06559 0.06814 Eigenvalues --- 0.07018 0.07110 0.07355 0.08080 0.08427 Eigenvalues --- 0.08858 0.09600 0.09981 0.10358 0.11072 Eigenvalues --- 0.11590 0.11865 0.11962 0.12103 0.12438 Eigenvalues --- 0.12650 0.12764 0.13181 0.13680 0.13806 Eigenvalues --- 0.13989 0.14408 0.14743 0.14777 0.15175 Eigenvalues --- 0.17044 0.17800 0.18034 0.19544 0.20265 Eigenvalues --- 0.22615 0.24222 0.24564 0.24991 0.26151 Eigenvalues --- 0.27547 0.31645 0.32631 0.32754 0.32848 Eigenvalues --- 0.33030 0.33058 0.33106 0.33212 0.33344 Eigenvalues --- 0.33490 0.33754 0.33968 0.34032 0.34146 Eigenvalues --- 0.34210 0.34239 0.34312 0.34358 0.34683 Eigenvalues --- 0.34806 0.34817 0.35199 0.35242 0.35424 Eigenvalues --- 0.35498 0.36410 0.39034 0.39509 0.40778 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71744 0.44580 0.39443 0.12395 -0.11600 A44 D26 D22 D8 D2 1 -0.08358 0.08188 -0.07844 0.07340 0.07203 RFO step: Lambda0=9.598648959D-11 Lambda=-4.19946751D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00283634 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85759 -0.00000 0.00000 0.00000 0.00000 2.85760 R2 2.89361 -0.00000 0.00000 0.00001 0.00001 2.89362 R3 2.08354 0.00000 0.00000 0.00001 0.00001 2.08354 R4 2.07452 -0.00000 0.00000 0.00001 0.00001 2.07453 R5 2.72276 -0.00001 0.00000 -0.00000 -0.00000 2.72276 R6 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R7 4.44316 -0.00000 0.00000 -0.00011 -0.00011 4.44306 R8 2.06649 -0.00000 0.00000 -0.00001 -0.00001 2.06648 R9 2.07135 -0.00000 0.00000 -0.00000 -0.00000 2.07135 R10 2.40276 0.00001 0.00000 0.00019 0.00019 2.40296 R11 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 R12 2.89844 0.00000 0.00000 0.00001 0.00001 2.89845 R13 2.07234 0.00000 0.00000 -0.00001 -0.00001 2.07234 R14 2.07945 -0.00000 0.00000 0.00000 0.00000 2.07945 R15 2.07967 0.00000 0.00000 0.00000 0.00000 2.07967 R16 2.89908 -0.00001 0.00000 -0.00001 -0.00001 2.89907 R17 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07771 R18 2.89556 0.00000 0.00000 0.00000 0.00000 2.89556 R19 2.07752 -0.00000 0.00000 0.00000 0.00000 2.07752 R20 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 R21 2.07346 0.00000 0.00000 -0.00000 -0.00000 2.07346 R22 2.07180 -0.00000 0.00000 -0.00000 -0.00000 2.07180 R23 5.43254 0.00001 0.00000 0.00005 0.00005 5.43259 R24 2.68439 -0.00000 0.00000 -0.00024 -0.00024 2.68415 R25 2.62167 0.00001 0.00000 0.00004 0.00004 2.62171 R26 2.93318 0.00001 0.00000 0.00001 0.00001 2.93319 R27 2.92747 -0.00000 0.00000 -0.00001 -0.00001 2.92746 R28 2.93342 0.00001 0.00000 0.00000 0.00000 2.93342 R29 2.07805 0.00000 0.00000 -0.00001 -0.00001 2.07804 R30 2.07382 0.00000 0.00000 0.00001 0.00001 2.07383 R31 2.07402 0.00000 0.00000 0.00000 0.00000 2.07402 R32 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 R33 2.07782 0.00000 0.00000 -0.00000 -0.00000 2.07782 R34 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 R35 2.07394 -0.00001 0.00000 -0.00000 -0.00000 2.07393 R36 2.07329 -0.00000 0.00000 -0.00001 -0.00001 2.07328 R37 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 A1 2.03126 0.00000 0.00000 0.00009 0.00009 2.03135 A2 1.80918 -0.00000 0.00000 -0.00019 -0.00019 1.80899 A3 1.91224 -0.00000 0.00000 0.00005 0.00005 1.91229 A4 1.91353 0.00000 0.00000 -0.00001 -0.00001 1.91352 A5 1.93145 -0.00000 0.00000 0.00005 0.00005 1.93150 A6 1.85475 -0.00000 0.00000 -0.00001 -0.00001 1.85474 A7 2.04957 -0.00003 0.00000 -0.00008 -0.00008 2.04948 A8 1.98622 0.00001 0.00000 -0.00006 -0.00006 1.98617 A9 1.81671 0.00000 0.00000 0.00013 0.00013 1.81684 A10 2.00775 0.00001 0.00000 -0.00005 -0.00005 2.00770 A11 1.93650 0.00002 0.00000 0.00012 0.00012 1.93662 A12 1.60115 -0.00001 0.00000 0.00001 0.00001 1.60116 A13 1.99819 0.00002 0.00000 0.00003 0.00003 1.99822 A14 1.99013 -0.00001 0.00000 0.00004 0.00004 1.99017 A15 1.81227 -0.00002 0.00000 -0.00028 -0.00028 1.81199 A16 1.93368 -0.00001 0.00000 -0.00000 -0.00000 1.93368 A17 1.90100 -0.00000 0.00000 0.00011 0.00011 1.90111 A18 1.81253 0.00001 0.00000 0.00010 0.00010 1.81263 A19 1.90370 0.00000 0.00000 0.00002 0.00002 1.90371 A20 1.97163 -0.00001 0.00000 -0.00007 -0.00007 1.97155 A21 1.90346 0.00000 0.00000 0.00001 0.00001 1.90347 A22 1.90587 0.00001 0.00000 0.00002 0.00002 1.90590 A23 1.85772 -0.00000 0.00000 0.00007 0.00007 1.85779 A24 1.91795 0.00000 0.00000 -0.00003 -0.00003 1.91792 A25 1.91145 -0.00000 0.00000 0.00001 0.00001 1.91147 A26 1.90759 -0.00001 0.00000 -0.00003 -0.00003 1.90756 A27 1.97918 0.00002 0.00000 0.00004 0.00004 1.97922 A28 1.85042 0.00000 0.00000 0.00000 0.00000 1.85042 A29 1.90582 -0.00000 0.00000 -0.00002 -0.00002 1.90581 A30 1.90494 -0.00001 0.00000 -0.00001 -0.00001 1.90493 A31 1.90555 0.00000 0.00000 -0.00000 -0.00000 1.90554 A32 1.97691 -0.00001 0.00000 -0.00002 -0.00002 1.97689 A33 1.90537 0.00000 0.00000 0.00001 0.00001 1.90538 A34 1.90995 0.00000 0.00000 0.00002 0.00002 1.90997 A35 1.85106 -0.00000 0.00000 0.00001 0.00001 1.85108 A36 1.91076 0.00000 0.00000 -0.00002 -0.00002 1.91074 A37 1.93963 0.00000 0.00000 -0.00001 -0.00001 1.93962 A38 1.93970 -0.00000 0.00000 0.00000 0.00000 1.93970 A39 1.94561 0.00000 0.00000 0.00001 0.00001 1.94561 A40 1.87645 -0.00000 0.00000 -0.00000 -0.00000 1.87645 A41 1.87975 -0.00000 0.00000 -0.00000 -0.00000 1.87975 A42 1.87966 -0.00000 0.00000 0.00000 0.00000 1.87967 A43 1.97948 -0.00000 0.00000 -0.00009 -0.00009 1.97939 A44 1.98203 -0.00001 0.00000 0.00008 0.00008 1.98212 A45 1.93674 -0.00000 0.00000 0.00002 0.00002 1.93676 A46 1.89406 0.00000 0.00000 -0.00003 -0.00003 1.89404 A47 1.95100 -0.00000 0.00000 -0.00001 -0.00001 1.95098 A48 1.89443 -0.00002 0.00000 -0.00011 -0.00011 1.89431 A49 1.89651 0.00001 0.00000 0.00004 0.00004 1.89656 A50 1.88975 0.00001 0.00000 0.00009 0.00009 1.88984 A51 1.97446 -0.00000 0.00000 -0.00001 -0.00001 1.97445 A52 1.92287 0.00001 0.00000 0.00009 0.00009 1.92297 A53 1.91316 -0.00001 0.00000 -0.00008 -0.00008 1.91308 A54 1.88309 -0.00000 0.00000 -0.00001 -0.00001 1.88308 A55 1.88892 0.00000 0.00000 0.00001 0.00001 1.88893 A56 1.87853 0.00000 0.00000 0.00001 0.00001 1.87854 A57 1.91600 0.00000 0.00000 0.00011 0.00011 1.91611 A58 1.97049 0.00000 0.00000 0.00001 0.00001 1.97049 A59 1.91762 -0.00000 0.00000 -0.00015 -0.00015 1.91747 A60 1.88925 -0.00000 0.00000 0.00000 0.00000 1.88925 A61 1.87879 0.00000 0.00000 0.00001 0.00001 1.87879 A62 1.88919 0.00000 0.00000 0.00002 0.00002 1.88921 A63 1.91428 0.00001 0.00000 0.00014 0.00014 1.91441 A64 1.92821 -0.00000 0.00000 -0.00006 -0.00006 1.92815 A65 1.96992 -0.00000 0.00000 -0.00004 -0.00004 1.96987 A66 1.88040 -0.00001 0.00000 -0.00001 -0.00001 1.88039 A67 1.88717 -0.00000 0.00000 -0.00003 -0.00003 1.88714 A68 1.88119 0.00000 0.00000 -0.00000 -0.00000 1.88119 A69 1.13783 0.00000 0.00000 0.00008 0.00008 1.13791 A70 3.07633 -0.00004 0.00000 -0.00075 -0.00075 3.07558 A71 3.30541 -0.00003 0.00000 -0.00042 -0.00042 3.30500 D1 -3.02034 0.00000 0.00000 -0.00018 -0.00018 -3.02052 D2 -0.60138 -0.00000 0.00000 -0.00044 -0.00044 -0.60182 D3 1.11485 -0.00000 0.00000 -0.00039 -0.00039 1.11446 D4 -0.91833 0.00000 0.00000 -0.00028 -0.00028 -0.91860 D5 1.50063 0.00000 0.00000 -0.00053 -0.00053 1.50010 D6 -3.06633 -0.00000 0.00000 -0.00048 -0.00048 -3.06681 D7 1.05563 0.00000 0.00000 -0.00036 -0.00036 1.05526 D8 -2.80860 -0.00000 0.00000 -0.00062 -0.00062 -2.80922 D9 -1.09237 -0.00001 0.00000 -0.00057 -0.00057 -1.09294 D10 0.95256 0.00000 0.00000 -0.00007 -0.00007 0.95249 D11 3.07540 0.00000 0.00000 -0.00008 -0.00008 3.07532 D12 -1.06969 -0.00000 0.00000 -0.00016 -0.00016 -1.06986 D13 -1.09268 -0.00000 0.00000 0.00012 0.00012 -1.09256 D14 1.03015 0.00000 0.00000 0.00011 0.00011 1.03027 D15 -3.11494 -0.00000 0.00000 0.00003 0.00003 -3.11491 D16 -3.13302 0.00000 0.00000 0.00011 0.00011 -3.13291 D17 -1.01019 0.00000 0.00000 0.00011 0.00011 -1.01008 D18 1.12791 -0.00000 0.00000 0.00002 0.00002 1.12793 D19 -3.14010 0.00000 0.00000 -0.00038 -0.00038 -3.14048 D20 -0.88763 0.00001 0.00000 -0.00032 -0.00032 -0.88795 D21 1.07265 0.00000 0.00000 -0.00035 -0.00035 1.07230 D22 0.73282 0.00001 0.00000 -0.00012 -0.00012 0.73270 D23 2.98529 0.00001 0.00000 -0.00006 -0.00006 2.98523 D24 -1.33761 0.00001 0.00000 -0.00009 -0.00009 -1.33770 D25 -1.05439 -0.00000 0.00000 -0.00017 -0.00017 -1.05456 D26 1.19809 0.00000 0.00000 -0.00011 -0.00011 1.19798 D27 -3.12482 -0.00000 0.00000 -0.00014 -0.00014 -3.12496 D28 -0.52949 0.00001 0.00000 0.00036 0.00036 -0.52912 D29 -2.74970 0.00003 0.00000 0.00031 0.00031 -2.74940 D30 1.47907 0.00001 0.00000 0.00033 0.00033 1.47940 D31 1.63081 0.00003 0.00000 0.00166 0.00166 1.63247 D32 -0.54285 0.00003 0.00000 0.00195 0.00195 -0.54090 D33 -2.59842 0.00001 0.00000 0.00161 0.00161 -2.59681 D34 -1.00059 0.00000 0.00000 0.00184 0.00184 -0.99874 D35 1.01954 0.00000 0.00000 0.00184 0.00184 1.02138 D36 -3.13410 0.00000 0.00000 0.00183 0.00183 -3.13227 D37 1.12102 0.00000 0.00000 0.00183 0.00183 1.12285 D38 3.14115 0.00000 0.00000 0.00182 0.00182 -3.14021 D39 -1.01249 0.00000 0.00000 0.00182 0.00182 -1.01068 D40 -3.13057 0.00001 0.00000 0.00191 0.00191 -3.12866 D41 -1.11044 0.00001 0.00000 0.00190 0.00190 -1.10854 D42 1.01911 0.00001 0.00000 0.00189 0.00189 1.02100 D43 0.40754 0.00000 0.00000 0.00049 0.00049 0.40802 D44 -1.64399 -0.00000 0.00000 0.00043 0.00043 -1.64356 D45 2.57756 -0.00001 0.00000 0.00038 0.00038 2.57794 D46 1.01420 0.00000 0.00000 0.00027 0.00027 1.01448 D47 -3.13603 0.00000 0.00000 0.00028 0.00028 -3.13575 D48 -1.00218 0.00000 0.00000 0.00025 0.00025 -1.00193 D49 -1.12243 0.00000 0.00000 0.00024 0.00024 -1.12219 D50 1.01051 0.00000 0.00000 0.00025 0.00025 1.01076 D51 -3.13881 -0.00000 0.00000 0.00022 0.00022 -3.13859 D52 -3.13796 0.00000 0.00000 0.00025 0.00025 -3.13770 D53 -1.00501 0.00000 0.00000 0.00026 0.00026 -1.00475 D54 1.12885 0.00000 0.00000 0.00023 0.00023 1.12908 D55 -1.04287 0.00000 0.00000 0.00099 0.00099 -1.04188 D56 1.04612 0.00000 0.00000 0.00099 0.00099 1.04711 D57 -3.14000 0.00000 0.00000 0.00100 0.00100 -3.13900 D58 1.08762 0.00000 0.00000 0.00098 0.00098 1.08861 D59 -3.10657 0.00000 0.00000 0.00098 0.00098 -3.10559 D60 -1.00951 0.00000 0.00000 0.00099 0.00099 -1.00851 D61 3.10946 0.00000 0.00000 0.00100 0.00100 3.11046 D62 -1.08473 0.00000 0.00000 0.00100 0.00100 -1.08373 D63 1.01233 0.00000 0.00000 0.00101 0.00101 1.01334 D64 0.08501 -0.00000 0.00000 -0.00058 -0.00058 0.08444 D65 1.15554 0.00003 0.00000 0.00131 0.00131 1.15685 D66 -3.04758 0.00001 0.00000 0.00116 0.00116 -3.04641 D67 -0.96466 0.00002 0.00000 0.00125 0.00125 -0.96341 D68 3.08165 -0.00001 0.00000 -0.00033 -0.00033 3.08132 D69 -1.09225 -0.00000 0.00000 -0.00029 -0.00029 -1.09253 D70 0.97183 0.00000 0.00000 -0.00027 -0.00027 0.97155 D71 1.00179 0.00000 0.00000 -0.00023 -0.00023 1.00156 D72 3.11108 0.00000 0.00000 -0.00019 -0.00019 3.11089 D73 -1.10803 0.00001 0.00000 -0.00018 -0.00018 -1.10821 D74 -1.04969 -0.00000 0.00000 -0.00030 -0.00030 -1.04999 D75 1.05960 -0.00000 0.00000 -0.00026 -0.00026 1.05934 D76 3.12367 0.00000 0.00000 -0.00025 -0.00025 3.12343 D77 1.03482 0.00001 0.00000 0.00137 0.00137 1.03619 D78 -3.13878 0.00001 0.00000 0.00146 0.00146 -3.13732 D79 -1.02812 0.00001 0.00000 0.00138 0.00138 -1.02674 D80 3.14128 -0.00000 0.00000 0.00131 0.00131 -3.14060 D81 -1.03232 0.00000 0.00000 0.00139 0.00139 -1.03092 D82 1.07834 -0.00000 0.00000 0.00132 0.00132 1.07966 D83 -1.08611 0.00001 0.00000 0.00135 0.00135 -1.08476 D84 1.02347 0.00001 0.00000 0.00143 0.00143 1.02491 D85 3.13414 0.00000 0.00000 0.00136 0.00136 3.13550 D86 -0.99026 -0.00000 0.00000 -0.00050 -0.00050 -0.99077 D87 1.08002 -0.00000 0.00000 -0.00046 -0.00046 1.07956 D88 -3.09561 -0.00000 0.00000 -0.00054 -0.00054 -3.09615 D89 -3.13354 -0.00000 0.00000 -0.00055 -0.00055 -3.13408 D90 -1.06325 -0.00001 0.00000 -0.00051 -0.00051 -1.06376 D91 1.04430 -0.00001 0.00000 -0.00058 -0.00058 1.04373 D92 1.09519 0.00000 0.00000 -0.00048 -0.00048 1.09471 D93 -3.11771 0.00000 0.00000 -0.00045 -0.00045 -3.11815 D94 -1.01015 0.00000 0.00000 -0.00052 -0.00052 -1.01067 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.013450 0.001800 NO RMS Displacement 0.002837 0.001200 NO Predicted change in Energy=-2.099254D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051426 -0.307254 0.198226 2 6 0 0.175606 -0.098563 1.690775 3 6 0 1.494098 0.141314 2.219928 4 1 0 1.528536 0.284449 3.303507 5 1 0 2.243509 -0.591955 1.900307 6 1 0 -0.611164 0.523786 2.114412 7 6 0 -1.371477 -0.396110 -0.360466 8 1 0 -1.934898 0.497930 -0.053380 9 6 0 -1.407723 -0.514725 -1.889235 10 1 0 -0.883439 0.342851 -2.337074 11 1 0 -0.845854 -1.409206 -2.198000 12 6 0 -2.829300 -0.591360 -2.460883 13 1 0 -3.389947 0.303973 -2.156073 14 6 0 -2.861766 -0.717972 -3.987560 15 1 0 -2.372201 0.139486 -4.466104 16 1 0 -2.340281 -1.624084 -4.320603 17 1 0 -3.890111 -0.767729 -4.364409 18 1 0 -3.353746 -1.446410 -2.010907 19 1 0 -1.881105 -1.254982 0.092545 20 1 0 0.563758 0.569825 -0.230603 21 1 0 0.640483 -1.184082 -0.100664 22 1 0 1.858924 1.217847 1.649911 23 8 0 2.335443 2.277802 0.833248 24 6 0 2.130941 3.535622 1.381708 25 6 0 2.979958 3.725812 2.667109 26 1 0 2.891086 4.733500 3.098272 27 1 0 2.673367 3.002838 3.433691 28 1 0 4.037881 3.541472 2.440441 29 6 0 2.563312 4.601256 0.343761 30 1 0 1.973833 4.485791 -0.574825 31 1 0 2.434587 5.630580 0.708318 32 1 0 3.619314 4.459269 0.081413 33 6 0 0.637912 3.775286 1.732513 34 1 0 0.020621 3.637303 0.835646 35 1 0 0.299792 3.052491 2.485467 36 1 0 0.448220 4.784108 2.126423 37 35 0 -0.762992 -2.043229 2.620981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512176 0.000000 3 C 2.523845 1.440821 0.000000 4 H 3.489231 2.139632 1.093535 0.000000 5 H 2.789867 2.136250 1.096110 1.802288 0.000000 6 H 2.191215 1.088941 2.142323 2.459583 3.072438 7 C 1.531237 2.586424 3.893427 4.722069 4.268205 8 H 2.158034 2.802161 4.129542 4.828006 4.739602 9 C 2.555319 3.936572 5.073083 6.018710 5.262897 10 H 2.779273 4.188078 5.143886 6.134916 5.348557 11 H 2.785912 4.228917 5.234269 6.226779 5.196939 12 C 3.930670 5.148648 6.413936 7.279146 6.689796 13 H 4.214187 5.260555 6.559705 7.348392 6.999481 14 C 5.116267 6.469373 7.631830 8.569671 7.794016 15 H 5.275370 6.667470 7.723425 8.695035 7.897530 16 H 5.279595 6.692800 7.784448 8.759983 7.795906 17 H 6.046932 7.324144 8.553920 9.448055 8.769199 18 H 4.215821 5.289184 6.627399 7.421290 6.881639 19 H 2.155002 2.849861 4.226985 4.930090 4.551928 20 H 1.102563 2.071014 2.655984 3.674530 2.951622 21 H 1.097793 2.145627 2.805438 3.812296 2.631386 22 H 2.774954 2.137327 1.271590 1.927374 1.867080 23 O 3.507492 3.323757 2.682410 3.275169 3.063098 24 C 4.526887 4.138377 3.553802 3.824438 4.161551 25 C 5.562131 4.841845 3.905941 3.788748 4.446736 26 H 6.471718 5.718716 4.879675 4.657544 5.496812 27 H 5.319729 4.346868 3.324488 2.952495 3.931741 28 H 5.977628 5.359946 4.252121 4.201177 4.538362 29 C 5.515816 5.440945 4.955229 5.335323 5.430888 30 H 5.221737 5.420597 5.187993 5.735070 5.655308 31 H 6.418530 6.236289 5.770747 6.011410 6.338556 32 H 5.955100 5.934897 5.266357 5.672950 5.542209 33 C 4.400584 3.901561 3.765153 3.930289 4.656059 34 H 3.995846 3.835618 4.038479 4.427841 4.895034 35 H 4.071983 3.252091 3.157820 3.137046 4.171623 36 H 5.458696 4.909642 4.760057 4.774886 5.672411 37 Br 3.089761 2.351164 3.166627 3.336919 3.415350 6 7 8 9 10 6 H 0.000000 7 C 2.747600 0.000000 8 H 2.540130 1.100478 0.000000 9 C 4.212149 1.533792 2.161886 0.000000 10 H 4.463474 2.165923 2.518904 1.100396 0.000000 11 H 4.731641 2.163139 3.069622 1.100512 1.757970 12 C 5.205478 2.564200 2.789728 1.534124 2.162049 13 H 5.099705 2.790796 2.564392 2.161176 2.513336 14 C 6.621271 3.934510 4.220815 2.560960 2.786257 15 H 6.822912 4.259645 4.448804 2.828156 2.605867 16 H 7.000901 4.257838 4.782936 2.830528 3.150494 17 H 7.375271 4.744805 4.899972 3.514647 3.792565 18 H 5.331199 2.785045 3.102499 2.160982 3.067615 19 H 2.977367 1.096633 1.759798 2.167839 3.074323 20 H 2.623291 2.166801 2.505965 2.795362 2.565759 21 H 3.064310 2.176322 3.076359 2.800388 3.107313 22 H 2.607454 4.133033 4.220493 5.118432 4.917542 23 O 3.660662 4.723983 4.710612 5.405684 4.914893 24 C 4.138496 5.546225 5.274286 6.294960 5.754095 25 C 4.842995 6.715016 6.478896 7.615391 7.170223 26 H 5.563760 7.513002 7.152837 8.420146 7.941525 27 H 4.321382 6.504555 6.298439 7.573777 7.282042 28 H 5.552148 7.253329 7.152369 8.053163 7.568039 29 C 5.462441 6.399388 6.101549 6.850449 6.099260 30 H 5.441662 5.921993 5.608308 6.178006 5.332304 31 H 6.110077 7.207594 6.783559 7.699052 6.945774 32 H 6.125198 6.976958 6.823463 7.341333 6.562679 33 C 3.504039 5.081215 4.533192 5.975440 5.536936 34 H 3.424673 4.431370 3.803956 5.167638 4.662284 35 H 2.713277 4.773397 4.238557 5.897343 5.656773 36 H 4.390078 6.027485 5.366760 6.902729 6.435906 37 Br 2.620921 3.460098 3.870795 4.805627 5.503653 11 12 13 14 15 11 H 0.000000 12 C 2.161490 0.000000 13 H 3.067433 1.099479 0.000000 14 C 2.782846 1.532262 2.162797 0.000000 15 H 3.142050 2.182657 2.529646 1.097230 0.000000 16 H 2.604790 2.182709 3.082920 1.097225 1.769850 17 H 3.791084 2.186284 2.505086 1.096350 1.771280 18 H 2.515136 1.099378 1.756765 2.163289 3.083260 19 H 2.518358 2.803473 3.124616 4.230524 4.792390 20 H 3.126375 4.223191 4.405666 5.244746 5.171511 21 H 2.580445 4.238083 4.762707 5.252710 5.466733 22 H 5.387360 6.492403 6.547620 7.603512 7.514714 23 O 5.736126 6.764463 6.753676 7.695832 7.403881 24 C 6.791681 7.510092 7.310243 8.476392 8.124589 25 C 8.042047 8.870274 8.691821 9.907450 9.611975 26 H 8.930176 9.590681 9.310222 10.631221 10.296939 27 H 7.972891 8.828568 8.677160 9.977830 9.801190 28 H 8.359139 9.394757 9.315684 10.347328 10.018135 29 C 7.362650 7.994345 7.756101 8.745628 8.209841 30 H 6.733225 7.239114 6.982699 7.880922 7.274643 31 H 8.292560 8.744420 8.396587 9.508246 8.946059 32 H 7.718318 8.576523 8.450004 9.239305 8.674024 33 C 6.673039 6.976656 6.587470 8.071948 7.791192 34 H 5.951557 6.072129 5.629693 7.109141 6.787406 35 H 6.569178 6.894581 6.535474 8.130923 7.996842 36 H 7.663706 7.789812 7.289919 8.866210 8.543343 37 Br 4.861216 5.674759 5.935527 7.059317 7.588186 16 17 18 19 20 16 H 0.000000 17 H 1.771224 0.000000 18 H 2.528513 2.507442 0.000000 19 H 4.452298 4.913039 2.574845 0.000000 20 H 5.474923 6.222086 4.752002 3.067850 0.000000 21 H 5.185214 6.235314 4.435280 2.529973 1.760386 22 H 7.833067 8.553710 6.904476 4.746377 2.373546 23 O 7.978051 8.663049 7.370607 5.550539 2.681013 24 C 8.895546 9.369619 8.149372 6.380309 3.721769 25 C 10.283698 10.808885 9.420803 7.420689 4.918842 26 H 11.082679 11.486503 10.163313 8.226185 5.816705 27 H 10.328318 10.867694 9.260969 7.073579 4.878223 28 H 10.633703 11.301692 9.966424 7.972013 5.294780 29 C 9.195454 9.624943 8.782386 7.356051 4.536579 30 H 8.364986 8.737634 8.101632 6.947115 4.176313 31 H 10.035913 10.328248 9.538489 8.149561 5.476570 32 H 9.586537 10.172428 9.374348 7.931419 4.955961 33 C 8.640778 8.849544 7.563904 5.859910 3.759562 34 H 7.735823 7.857398 6.733005 5.301247 3.292614 35 H 8.669655 8.892140 7.335246 5.388573 3.689220 36 H 9.508145 9.579923 8.389983 6.784765 4.830021 37 Br 7.130856 7.758958 5.340654 2.874804 4.088990 21 22 23 24 25 21 H 0.000000 22 H 3.212223 0.000000 23 O 3.966072 1.420392 0.000000 24 C 5.166672 2.349044 1.387350 0.000000 25 C 6.102522 2.929385 2.423877 1.552178 0.000000 26 H 7.093390 3.939914 3.386669 2.226954 1.099652 27 H 5.844193 2.651676 2.720694 2.188314 1.097424 28 H 6.350621 3.282076 2.660493 2.181139 1.097525 29 C 6.112685 3.694542 2.385363 1.549146 2.517526 30 H 5.843810 3.955011 2.643605 2.180717 3.478504 31 H 7.093157 4.548648 3.356569 2.221374 2.786114 32 H 6.383886 4.008238 2.640526 2.181547 2.762708 33 C 5.287331 2.835169 2.435723 1.552301 2.522121 34 H 4.950420 3.145816 2.684521 2.182195 3.481346 35 H 4.975208 2.548522 2.733834 2.191987 2.769412 36 H 6.373082 3.864630 3.393447 2.223706 2.796789 37 Br 3.180444 4.295583 5.609599 6.405796 6.877037 26 27 28 29 30 26 H 0.000000 27 H 1.776259 0.000000 28 H 1.780115 1.771601 0.000000 29 C 2.777094 3.480620 2.773727 0.000000 30 H 3.793990 4.330901 3.774104 1.097552 0.000000 31 H 2.593265 3.793376 3.152011 1.099537 1.780251 32 H 3.115599 3.775418 2.565651 1.097327 1.771711 33 C 2.803616 2.762925 3.480749 2.513568 2.759223 34 H 3.815848 3.766888 4.327000 2.763410 2.554290 35 H 3.148988 2.556453 3.770204 3.479813 3.771226 36 H 2.629571 3.135785 3.811616 2.772171 3.116605 37 Br 7.713893 6.158884 7.366808 7.771692 7.767334 31 32 33 34 35 31 H 0.000000 32 H 1.780045 0.000000 33 C 2.778332 3.476021 0.000000 34 H 3.133145 3.767637 1.097478 0.000000 35 H 3.789743 4.333327 1.097131 1.772527 0.000000 36 H 2.583252 3.787272 1.099487 1.778794 1.774666 37 Br 8.530541 8.242359 6.050373 6.005823 5.207133 36 37 36 H 0.000000 37 Br 6.951557 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.741441 0.146289 -0.612033 2 6 0 0.004429 -1.032696 -0.028640 3 6 0 1.163386 -1.504241 -0.743083 4 1 0 1.664978 -2.358408 -0.279809 5 1 0 0.986285 -1.688249 -1.809026 6 1 0 0.116170 -0.990029 1.053712 7 6 0 -1.866833 0.731601 0.245631 8 1 0 -1.466364 0.988326 1.237986 9 6 0 -2.507673 1.977983 -0.377564 10 1 0 -1.734354 2.741425 -0.550785 11 1 0 -2.909989 1.722631 -1.369565 12 6 0 -3.628088 2.580444 0.479902 13 1 0 -3.225803 2.839471 1.469815 14 6 0 -4.271585 3.820543 -0.149298 15 1 0 -3.530235 4.613868 -0.307245 16 1 0 -4.715269 3.584323 -1.124618 17 1 0 -5.065214 4.227999 0.487974 18 1 0 -4.398960 1.816491 0.655297 19 1 0 -2.630339 -0.038505 0.408727 20 1 0 0.045123 0.904800 -0.759084 21 1 0 -1.111176 -0.111403 -1.613053 22 1 0 1.952712 -0.507343 -0.733170 23 8 0 2.712079 0.679185 -0.914900 24 6 0 3.674519 0.877256 0.064496 25 6 0 4.776410 -0.213340 -0.010957 26 1 0 5.590251 -0.055785 0.711589 27 1 0 4.342933 -1.203272 0.180018 28 1 0 5.210488 -0.229313 -1.018867 29 6 0 4.333690 2.260106 -0.165884 30 1 0 3.571314 3.048066 -0.115671 31 1 0 5.115373 2.489832 0.572478 32 1 0 4.784274 2.296420 -1.165775 33 6 0 3.058131 0.862967 1.489101 34 1 0 2.270374 1.623916 1.558768 35 1 0 2.600810 -0.111832 1.699628 36 1 0 3.798337 1.063806 2.276901 37 35 0 -1.626515 -2.718348 0.134370 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4211543 0.2527238 0.1671969 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.9437822934 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000110 -0.000048 0.000071 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= 21724443. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1813 995. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2673 2540. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -3080.64496527 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0068 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 0.000004589 0.000000608 -0.000002875 2 6 0.000004066 -0.000000780 -0.000003523 3 6 0.000007349 0.000000391 -0.000003123 4 1 0.000006347 -0.000002343 -0.000002482 5 1 0.000007245 0.000002944 -0.000006713 6 1 0.000004197 -0.000005551 -0.000000955 7 6 0.000005519 -0.000004394 -0.000001759 8 1 0.000002329 -0.000006802 0.000003651 9 6 0.000002771 -0.000000022 -0.000002263 10 1 -0.000000643 0.000002909 0.000000381 11 1 0.000007066 0.000002757 -0.000005518 12 6 0.000003218 -0.000005372 -0.000000420 13 1 0.000001861 -0.000005106 0.000000369 14 6 0.000001968 -0.000001976 -0.000000867 15 1 -0.000002200 0.000002069 0.000000347 16 1 0.000005560 0.000001905 -0.000003444 17 1 0.000001774 -0.000004688 0.000000031 18 1 0.000004595 -0.000004944 -0.000001056 19 1 0.000009739 -0.000009021 -0.000006774 20 1 0.000000235 -0.000000675 -0.000003597 21 1 0.000006346 0.000000427 -0.000003329 22 1 -0.000000293 0.000002270 -0.000001273 23 8 0.000003270 0.000007326 0.000004389 24 6 -0.000007573 0.000002692 0.000000099 25 6 -0.000007057 0.000003307 0.000002023 26 1 -0.000007830 0.000002479 0.000004152 27 1 -0.000003485 -0.000000595 -0.000000468 28 1 -0.000006728 0.000005362 0.000004595 29 6 -0.000010125 0.000007518 0.000003735 30 1 -0.000010468 0.000007117 0.000003834 31 1 -0.000013395 0.000005701 0.000006326 32 1 -0.000009390 0.000010638 0.000001821 33 6 -0.000004310 -0.000000972 0.000005769 34 1 -0.000005749 -0.000001680 0.000002121 35 1 -0.000003352 -0.000003817 0.000004627 36 1 -0.000009035 -0.000003287 0.000006443 37 35 0.000011587 -0.000006395 -0.000004274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013395 RMS 0.000004964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020366 RMS 0.000002909 Search for a saddle point. Step number 87 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 27 29 30 31 32 34 36 37 38 40 41 42 43 44 46 47 48 50 52 53 56 57 58 59 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 78 79 80 81 82 83 84 85 86 87 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03867 0.00003 0.00142 0.00234 0.00241 Eigenvalues --- 0.00318 0.00375 0.00405 0.00452 0.00580 Eigenvalues --- 0.01036 0.01344 0.01498 0.01754 0.02653 Eigenvalues --- 0.02935 0.03309 0.03743 0.03760 0.04021 Eigenvalues --- 0.04187 0.04263 0.04344 0.04369 0.04508 Eigenvalues --- 0.04542 0.04571 0.04612 0.04726 0.04737 Eigenvalues --- 0.04774 0.04906 0.04913 0.04939 0.04979 Eigenvalues --- 0.05420 0.05808 0.05995 0.06569 0.06814 Eigenvalues --- 0.07010 0.07110 0.07357 0.08076 0.08421 Eigenvalues --- 0.08855 0.09665 0.09971 0.10357 0.11066 Eigenvalues --- 0.11596 0.11865 0.11962 0.12101 0.12449 Eigenvalues --- 0.12678 0.12789 0.13180 0.13706 0.13807 Eigenvalues --- 0.13992 0.14407 0.14745 0.14787 0.15177 Eigenvalues --- 0.17044 0.17822 0.18051 0.19575 0.20279 Eigenvalues --- 0.22636 0.24210 0.24554 0.24992 0.26167 Eigenvalues --- 0.27548 0.31645 0.32631 0.32754 0.32849 Eigenvalues --- 0.33029 0.33058 0.33106 0.33209 0.33346 Eigenvalues --- 0.33495 0.33754 0.33973 0.34032 0.34152 Eigenvalues --- 0.34213 0.34240 0.34322 0.34358 0.34684 Eigenvalues --- 0.34806 0.34818 0.35199 0.35242 0.35424 Eigenvalues --- 0.35498 0.36410 0.39033 0.39507 0.40774 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71784 0.44475 0.39464 0.12404 -0.11591 A44 D26 D22 D8 D2 1 -0.08418 0.08148 -0.07785 0.07412 0.07207 RFO step: Lambda0=8.463871964D-12 Lambda=-5.66341624D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02523311 RMS(Int)= 0.00047034 Iteration 2 RMS(Cart)= 0.00052318 RMS(Int)= 0.00002532 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00002531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85760 0.00000 0.00000 -0.00024 -0.00023 2.85737 R2 2.89362 -0.00000 0.00000 -0.00009 -0.00011 2.89351 R3 2.08354 -0.00000 0.00000 0.00025 0.00025 2.08380 R4 2.07453 0.00000 0.00000 0.00003 0.00003 2.07456 R5 2.72276 0.00000 0.00000 -0.00019 -0.00019 2.72257 R6 2.05780 0.00000 0.00000 -0.00009 -0.00009 2.05771 R7 4.44306 0.00000 0.00000 0.00062 0.00064 4.44369 R8 2.06648 0.00000 0.00000 -0.00003 -0.00003 2.06645 R9 2.07135 0.00000 0.00000 -0.00003 -0.00003 2.07132 R10 2.40296 -0.00000 0.00000 0.00125 0.00125 2.40420 R11 2.07960 0.00000 0.00000 -0.00006 -0.00006 2.07954 R12 2.89845 -0.00000 0.00000 0.00010 0.00010 2.89854 R13 2.07234 -0.00000 0.00000 -0.00003 -0.00005 2.07229 R14 2.07945 -0.00000 0.00000 -0.00003 -0.00003 2.07942 R15 2.07967 -0.00000 0.00000 0.00004 0.00004 2.07971 R16 2.89907 0.00000 0.00000 -0.00004 -0.00004 2.89903 R17 2.07771 0.00000 0.00000 0.00005 0.00005 2.07777 R18 2.89556 -0.00000 0.00000 0.00002 0.00002 2.89557 R19 2.07752 0.00000 0.00000 -0.00004 -0.00004 2.07748 R20 2.07346 -0.00000 0.00000 -0.00004 -0.00004 2.07343 R21 2.07346 -0.00000 0.00000 0.00006 0.00006 2.07351 R22 2.07180 0.00000 0.00000 -0.00000 -0.00000 2.07180 R23 5.43259 -0.00000 0.00000 0.00454 0.00455 5.43714 R24 2.68415 -0.00000 0.00000 -0.00128 -0.00128 2.68287 R25 2.62171 -0.00000 0.00000 0.00033 0.00033 2.62204 R26 2.93319 -0.00000 0.00000 0.00010 0.00010 2.93329 R27 2.92746 0.00000 0.00000 -0.00002 -0.00002 2.92744 R28 2.93342 -0.00000 0.00000 0.00011 0.00011 2.93353 R29 2.07804 -0.00000 0.00000 0.00001 0.00001 2.07806 R30 2.07383 0.00000 0.00000 -0.00003 -0.00003 2.07380 R31 2.07402 -0.00000 0.00000 0.00007 0.00007 2.07409 R32 2.07407 0.00000 0.00000 0.00001 0.00001 2.07408 R33 2.07782 -0.00000 0.00000 -0.00002 -0.00002 2.07780 R34 2.07365 0.00000 0.00000 -0.00006 -0.00006 2.07359 R35 2.07393 0.00000 0.00000 -0.00008 -0.00008 2.07386 R36 2.07328 0.00000 0.00000 0.00001 0.00001 2.07329 R37 2.07773 -0.00000 0.00000 -0.00001 -0.00001 2.07772 A1 2.03135 -0.00000 0.00000 0.00179 0.00169 2.03304 A2 1.80899 0.00000 0.00000 -0.00152 -0.00150 1.80749 A3 1.91229 0.00000 0.00000 -0.00003 0.00001 1.91230 A4 1.91352 -0.00000 0.00000 0.00033 0.00039 1.91390 A5 1.93150 -0.00000 0.00000 -0.00029 -0.00029 1.93121 A6 1.85474 0.00000 0.00000 -0.00054 -0.00055 1.85419 A7 2.04948 0.00001 0.00000 -0.00122 -0.00122 2.04827 A8 1.98617 -0.00000 0.00000 0.00012 0.00012 1.98628 A9 1.81684 0.00000 0.00000 0.00096 0.00093 1.81777 A10 2.00770 -0.00000 0.00000 0.00028 0.00028 2.00798 A11 1.93662 -0.00001 0.00000 0.00085 0.00090 1.93752 A12 1.60116 0.00000 0.00000 -0.00059 -0.00061 1.60055 A13 1.99822 -0.00001 0.00000 0.00095 0.00095 1.99917 A14 1.99017 0.00000 0.00000 -0.00031 -0.00031 1.98986 A15 1.81199 0.00001 0.00000 -0.00195 -0.00195 1.81004 A16 1.93368 0.00000 0.00000 0.00004 0.00004 1.93372 A17 1.90111 -0.00000 0.00000 -0.00007 -0.00007 1.90104 A18 1.81263 -0.00000 0.00000 0.00125 0.00124 1.81388 A19 1.90371 -0.00000 0.00000 0.00030 0.00030 1.90401 A20 1.97155 0.00000 0.00000 -0.00091 -0.00083 1.97072 A21 1.90347 -0.00000 0.00000 0.00013 0.00001 1.90347 A22 1.90590 -0.00000 0.00000 0.00031 0.00028 1.90618 A23 1.85779 0.00000 0.00000 0.00016 0.00020 1.85799 A24 1.91792 -0.00000 0.00000 0.00007 0.00010 1.91802 A25 1.91147 0.00000 0.00000 -0.00028 -0.00028 1.91119 A26 1.90756 0.00000 0.00000 0.00016 0.00016 1.90772 A27 1.97922 -0.00001 0.00000 0.00046 0.00046 1.97968 A28 1.85042 -0.00000 0.00000 -0.00013 -0.00013 1.85029 A29 1.90581 0.00000 0.00000 -0.00001 -0.00001 1.90579 A30 1.90493 0.00000 0.00000 -0.00023 -0.00023 1.90470 A31 1.90554 -0.00000 0.00000 -0.00002 -0.00002 1.90553 A32 1.97689 0.00000 0.00000 -0.00027 -0.00027 1.97662 A33 1.90538 -0.00000 0.00000 0.00016 0.00016 1.90554 A34 1.90997 -0.00000 0.00000 -0.00024 -0.00024 1.90973 A35 1.85108 0.00000 0.00000 0.00005 0.00005 1.85113 A36 1.91074 -0.00000 0.00000 0.00034 0.00034 1.91108 A37 1.93962 -0.00000 0.00000 0.00023 0.00023 1.93985 A38 1.93970 0.00000 0.00000 -0.00028 -0.00028 1.93942 A39 1.94561 -0.00000 0.00000 0.00009 0.00009 1.94570 A40 1.87645 0.00000 0.00000 -0.00005 -0.00005 1.87640 A41 1.87975 0.00000 0.00000 0.00006 0.00006 1.87981 A42 1.87967 0.00000 0.00000 -0.00004 -0.00004 1.87962 A43 1.97939 0.00000 0.00000 -0.00807 -0.00826 1.97113 A44 1.98212 -0.00000 0.00000 0.00095 0.00095 1.98307 A45 1.93676 -0.00000 0.00000 -0.00005 -0.00005 1.93671 A46 1.89404 -0.00000 0.00000 -0.00011 -0.00012 1.89392 A47 1.95098 0.00000 0.00000 0.00035 0.00035 1.95133 A48 1.89431 0.00001 0.00000 -0.00069 -0.00069 1.89362 A49 1.89656 -0.00000 0.00000 0.00033 0.00033 1.89689 A50 1.88984 -0.00000 0.00000 0.00014 0.00014 1.88998 A51 1.97445 0.00000 0.00000 -0.00015 -0.00015 1.97430 A52 1.92297 -0.00000 0.00000 0.00042 0.00042 1.92339 A53 1.91308 0.00000 0.00000 -0.00017 -0.00017 1.91291 A54 1.88308 0.00000 0.00000 -0.00008 -0.00008 1.88300 A55 1.88893 -0.00000 0.00000 -0.00026 -0.00026 1.88867 A56 1.87854 -0.00000 0.00000 0.00025 0.00025 1.87878 A57 1.91611 0.00000 0.00000 0.00032 0.00032 1.91643 A58 1.97049 -0.00000 0.00000 -0.00006 -0.00006 1.97043 A59 1.91747 0.00000 0.00000 -0.00031 -0.00031 1.91716 A60 1.88925 -0.00000 0.00000 0.00007 0.00007 1.88932 A61 1.87879 -0.00000 0.00000 0.00004 0.00004 1.87883 A62 1.88921 -0.00000 0.00000 -0.00005 -0.00005 1.88916 A63 1.91441 -0.00000 0.00000 0.00025 0.00025 1.91467 A64 1.92815 0.00000 0.00000 0.00027 0.00027 1.92842 A65 1.96987 0.00000 0.00000 -0.00029 -0.00029 1.96958 A66 1.88039 0.00000 0.00000 -0.00017 -0.00017 1.88022 A67 1.88714 0.00000 0.00000 -0.00003 -0.00003 1.88711 A68 1.88119 -0.00000 0.00000 -0.00005 -0.00005 1.88114 A69 1.13791 -0.00000 0.00000 0.00424 0.00415 1.14206 A70 3.07558 0.00002 0.00000 -0.00449 -0.00448 3.07110 A71 3.30500 0.00001 0.00000 -0.00291 -0.00291 3.30209 D1 -3.02052 -0.00000 0.00000 -0.00863 -0.00866 -3.02919 D2 -0.60182 -0.00000 0.00000 -0.00954 -0.00957 -0.61139 D3 1.11446 0.00000 0.00000 -0.00970 -0.00978 1.10468 D4 -0.91860 -0.00000 0.00000 -0.00828 -0.00829 -0.92689 D5 1.50010 -0.00000 0.00000 -0.00919 -0.00920 1.49090 D6 -3.06681 0.00000 0.00000 -0.00935 -0.00941 -3.07621 D7 1.05526 -0.00000 0.00000 -0.00965 -0.00965 1.04562 D8 -2.80922 -0.00000 0.00000 -0.01056 -0.01056 -2.81977 D9 -1.09294 0.00000 0.00000 -0.01073 -0.01077 -1.10370 D10 0.95249 -0.00000 0.00000 -0.02054 -0.02056 0.93194 D11 3.07532 -0.00000 0.00000 -0.02053 -0.02054 3.05478 D12 -1.06986 -0.00000 0.00000 -0.02097 -0.02096 -1.09082 D13 -1.09256 -0.00000 0.00000 -0.01999 -0.02000 -1.11257 D14 1.03027 -0.00000 0.00000 -0.01998 -0.01998 1.01028 D15 -3.11491 -0.00000 0.00000 -0.02042 -0.02041 -3.13532 D16 -3.13291 -0.00000 0.00000 -0.01936 -0.01940 3.13088 D17 -1.01008 -0.00000 0.00000 -0.01936 -0.01938 -1.02946 D18 1.12793 -0.00000 0.00000 -0.01979 -0.01980 1.10812 D19 -3.14048 0.00000 0.00000 0.00103 0.00103 -3.13946 D20 -0.88795 -0.00000 0.00000 0.00168 0.00168 -0.88627 D21 1.07230 0.00000 0.00000 0.00188 0.00188 1.07419 D22 0.73270 -0.00000 0.00000 0.00202 0.00202 0.73472 D23 2.98523 -0.00000 0.00000 0.00268 0.00268 2.98791 D24 -1.33770 -0.00000 0.00000 0.00288 0.00287 -1.33482 D25 -1.05456 0.00000 0.00000 0.00211 0.00212 -1.05244 D26 1.19798 -0.00000 0.00000 0.00277 0.00277 1.20075 D27 -3.12496 0.00000 0.00000 0.00297 0.00297 -3.12198 D28 -0.52912 -0.00000 0.00000 0.01445 0.01445 -0.51467 D29 -2.74940 -0.00001 0.00000 0.01479 0.01478 -2.73462 D30 1.47940 -0.00000 0.00000 0.01455 0.01454 1.49393 D31 1.63247 -0.00001 0.00000 0.00085 0.00085 1.63332 D32 -0.54090 -0.00001 0.00000 0.00227 0.00227 -0.53863 D33 -2.59681 -0.00000 0.00000 0.00019 0.00019 -2.59663 D34 -0.99874 -0.00000 0.00000 -0.02559 -0.02563 -1.02437 D35 1.02138 0.00000 0.00000 -0.02582 -0.02586 0.99552 D36 -3.13227 -0.00000 0.00000 -0.02569 -0.02573 3.12519 D37 1.12285 -0.00000 0.00000 -0.02559 -0.02560 1.09725 D38 -3.14021 0.00000 0.00000 -0.02582 -0.02583 3.11714 D39 -1.01068 0.00000 0.00000 -0.02569 -0.02570 -1.03637 D40 -3.12866 -0.00000 0.00000 -0.02518 -0.02514 3.12939 D41 -1.10854 -0.00000 0.00000 -0.02541 -0.02537 -1.13391 D42 1.02100 -0.00000 0.00000 -0.02528 -0.02524 0.99576 D43 0.40802 0.00000 0.00000 0.02913 0.02907 0.43710 D44 -1.64356 0.00000 0.00000 0.02862 0.02861 -1.61495 D45 2.57794 0.00001 0.00000 0.02813 0.02810 2.60605 D46 1.01448 -0.00000 0.00000 -0.00070 -0.00070 1.01378 D47 -3.13575 -0.00000 0.00000 -0.00120 -0.00120 -3.13695 D48 -1.00193 0.00000 0.00000 -0.00084 -0.00084 -1.00276 D49 -1.12219 0.00000 0.00000 -0.00064 -0.00064 -1.12283 D50 1.01076 0.00000 0.00000 -0.00115 -0.00115 1.00962 D51 -3.13859 0.00000 0.00000 -0.00079 -0.00079 -3.13938 D52 -3.13770 0.00000 0.00000 -0.00035 -0.00035 -3.13805 D53 -1.00475 0.00000 0.00000 -0.00085 -0.00085 -1.00560 D54 1.12908 0.00000 0.00000 -0.00049 -0.00049 1.12859 D55 -1.04188 -0.00000 0.00000 -0.02072 -0.02072 -1.06259 D56 1.04711 -0.00000 0.00000 -0.02081 -0.02081 1.02630 D57 -3.13900 -0.00000 0.00000 -0.02100 -0.02100 3.12318 D58 1.08861 -0.00000 0.00000 -0.02109 -0.02109 1.06751 D59 -3.10559 -0.00000 0.00000 -0.02119 -0.02119 -3.12678 D60 -1.00851 -0.00000 0.00000 -0.02138 -0.02138 -1.02990 D61 3.11046 -0.00000 0.00000 -0.02098 -0.02098 3.08949 D62 -1.08373 -0.00000 0.00000 -0.02107 -0.02107 -1.10481 D63 1.01334 -0.00000 0.00000 -0.02126 -0.02126 0.99208 D64 0.08444 -0.00000 0.00000 -0.02896 -0.02887 0.05556 D65 1.15685 -0.00001 0.00000 0.00748 0.00748 1.16433 D66 -3.04641 -0.00001 0.00000 0.00654 0.00654 -3.03988 D67 -0.96341 -0.00001 0.00000 0.00685 0.00685 -0.95656 D68 3.08132 0.00000 0.00000 0.00283 0.00283 3.08415 D69 -1.09253 0.00000 0.00000 0.00292 0.00292 -1.08961 D70 0.97155 -0.00000 0.00000 0.00338 0.00338 0.97493 D71 1.00156 -0.00000 0.00000 0.00343 0.00343 1.00499 D72 3.11089 -0.00000 0.00000 0.00352 0.00352 3.11442 D73 -1.10821 -0.00000 0.00000 0.00398 0.00398 -1.10423 D74 -1.04999 0.00000 0.00000 0.00346 0.00346 -1.04653 D75 1.05934 -0.00000 0.00000 0.00355 0.00355 1.06290 D76 3.12343 -0.00000 0.00000 0.00401 0.00401 3.12743 D77 1.03619 0.00000 0.00000 0.00141 0.00141 1.03760 D78 -3.13732 -0.00000 0.00000 0.00169 0.00169 -3.13564 D79 -1.02674 0.00000 0.00000 0.00136 0.00136 -1.02538 D80 -3.14060 0.00000 0.00000 0.00088 0.00088 -3.13971 D81 -1.03092 0.00000 0.00000 0.00116 0.00116 -1.02976 D82 1.07966 0.00000 0.00000 0.00083 0.00083 1.08050 D83 -1.08476 -0.00000 0.00000 0.00097 0.00097 -1.08379 D84 1.02491 -0.00000 0.00000 0.00125 0.00125 1.02616 D85 3.13550 -0.00000 0.00000 0.00092 0.00092 3.13642 D86 -0.99077 -0.00000 0.00000 0.00608 0.00608 -0.98469 D87 1.07956 -0.00000 0.00000 0.00619 0.00619 1.08575 D88 -3.09615 -0.00000 0.00000 0.00613 0.00613 -3.09002 D89 -3.13408 0.00000 0.00000 0.00568 0.00568 -3.12840 D90 -1.06376 0.00000 0.00000 0.00580 0.00580 -1.05796 D91 1.04373 0.00000 0.00000 0.00573 0.00573 1.04946 D92 1.09471 -0.00000 0.00000 0.00624 0.00624 1.10095 D93 -3.11815 -0.00000 0.00000 0.00636 0.00636 -3.11180 D94 -1.01067 -0.00000 0.00000 0.00629 0.00629 -1.00438 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.117705 0.001800 NO RMS Displacement 0.025266 0.001200 NO Predicted change in Energy=-2.912481D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043500 -0.305662 0.206022 2 6 0 0.164331 -0.092197 1.698046 3 6 0 1.483416 0.139747 2.228982 4 1 0 1.517846 0.286042 3.312124 5 1 0 2.228019 -0.599663 1.912333 6 1 0 -0.618565 0.538295 2.116661 7 6 0 -1.377121 -0.398164 -0.357703 8 1 0 -1.949479 0.485687 -0.038020 9 6 0 -1.407268 -0.492615 -1.888338 10 1 0 -0.912244 0.389921 -2.320683 11 1 0 -0.814310 -1.361803 -2.210965 12 6 0 -2.824314 -0.608879 -2.464470 13 1 0 -3.416372 0.261010 -2.145601 14 6 0 -2.849384 -0.709480 -3.993229 15 1 0 -2.408311 0.182319 -4.455855 16 1 0 -2.277994 -1.579006 -4.341664 17 1 0 -3.873230 -0.809913 -4.372214 18 1 0 -3.319452 -1.489349 -2.030658 19 1 0 -1.880058 -1.268870 0.079875 20 1 0 0.556487 0.571108 -0.223001 21 1 0 0.634960 -1.182177 -0.089076 22 1 0 1.854718 1.213105 1.655694 23 8 0 2.331011 2.268743 0.834499 24 6 0 2.132792 3.529474 1.379012 25 6 0 2.995532 3.725515 2.654420 26 1 0 2.909357 4.734501 3.083108 27 1 0 2.699156 3.004620 3.426934 28 1 0 4.051308 3.542928 2.416438 29 6 0 2.555856 4.589686 0.331736 30 1 0 1.956521 4.471451 -0.580100 31 1 0 2.433085 5.620815 0.693196 32 1 0 3.608736 4.444413 0.058976 33 6 0 0.643582 3.772329 1.743830 34 1 0 0.016222 3.624602 0.855593 35 1 0 0.313967 3.057695 2.508264 36 1 0 0.458084 4.785315 2.128939 37 35 0 -0.793780 -2.024615 2.634710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512053 0.000000 3 C 2.522720 1.440721 0.000000 4 H 3.488794 2.140167 1.093519 0.000000 5 H 2.787482 2.135942 1.096097 1.802286 0.000000 6 H 2.191149 1.088892 2.142378 2.461101 3.072416 7 C 1.531178 2.587623 3.893964 4.724045 4.265055 8 H 2.158184 2.795724 4.128407 4.825523 4.736386 9 C 2.554608 3.936040 5.070331 6.017259 5.260405 10 H 2.789537 4.188274 5.147934 6.135523 5.362737 11 H 2.773643 4.224927 5.219898 6.217625 5.180560 12 C 3.930372 5.150292 6.414474 7.281777 6.684501 13 H 4.221607 5.264962 6.569597 7.357574 7.004765 14 C 5.115227 6.469477 7.629564 8.569244 7.788949 15 H 5.289858 6.675653 7.735270 8.704422 7.915862 16 H 5.262336 6.682339 7.763743 8.744557 7.770182 17 H 6.046097 7.325645 8.554023 9.450602 8.761562 18 H 4.208716 5.290748 6.623143 7.422720 6.863901 19 H 2.154938 2.860518 4.232709 4.940742 4.547750 20 H 1.102698 2.069827 2.656594 3.674586 2.953705 21 H 1.097810 2.145543 2.800135 3.808322 2.623508 22 H 2.772853 2.136122 1.272250 1.927871 1.868514 23 O 3.500750 3.318773 2.682466 3.275815 3.065957 24 C 4.522091 4.134383 3.554488 3.825563 4.164525 25 C 5.564130 4.848224 3.914744 3.800803 4.454991 26 H 6.472558 5.722812 4.886164 4.666641 5.503476 27 H 5.327735 4.359435 3.334758 2.966368 3.937874 28 H 5.979976 5.370178 4.267417 4.222321 4.554072 29 C 5.503832 5.431963 4.954959 5.336809 5.434621 30 H 5.205617 5.406365 5.184441 5.732320 5.657043 31 H 6.408633 6.228601 5.770841 6.013006 6.342136 32 H 5.941022 5.927167 5.268401 5.678630 5.548334 33 C 4.399428 3.894399 3.759833 3.921490 4.653295 34 H 3.983675 3.813956 4.022818 4.408560 4.883970 35 H 4.084806 3.255866 3.155951 3.126911 4.170731 36 H 5.457796 4.905312 4.758426 4.771423 5.672529 37 Br 3.091013 2.351500 3.167760 3.337910 3.418126 6 7 8 9 10 6 H 0.000000 7 C 2.752242 0.000000 8 H 2.533131 1.100448 0.000000 9 C 4.210088 1.533843 2.162116 0.000000 10 H 4.449526 2.165751 2.509099 1.100382 0.000000 11 H 4.730437 2.163316 3.069775 1.100534 1.757887 12 C 5.212302 2.564613 2.801976 1.534101 2.162010 13 H 5.106025 2.790992 2.577625 2.161165 2.513549 14 C 6.623008 3.934657 4.228702 2.560721 2.785426 15 H 6.821134 4.265579 4.451946 2.837211 2.615392 16 H 6.996186 4.251812 4.784582 2.820854 3.134694 17 H 7.383496 4.745145 4.915754 3.514440 3.796817 18 H 5.348493 2.786057 3.122210 2.161060 3.067640 19 H 3.000951 1.096607 1.759883 2.167940 3.074236 20 H 2.618366 2.167135 2.514236 2.785891 2.567152 21 H 3.065391 2.176076 3.076314 2.807763 3.137738 22 H 2.604801 4.134578 4.227260 5.109814 4.913786 23 O 3.652176 4.720591 4.718387 5.386433 4.899372 24 C 4.130525 5.546350 5.285599 6.275730 5.728593 25 C 4.848635 6.722924 6.496065 7.603547 7.151822 26 H 5.566722 7.520460 7.169529 8.406620 7.917131 27 H 4.336687 6.520618 6.321451 7.572681 7.274199 28 H 5.561061 7.259195 7.168022 8.038206 7.551068 29 C 5.447630 6.389232 6.105536 6.816514 6.058142 30 H 5.419714 5.905572 5.606871 6.137468 5.283780 31 H 6.096788 7.200705 6.790514 7.667245 6.901952 32 H 6.112438 6.962969 6.824564 7.302505 6.522342 33 C 3.491560 5.088486 4.549832 5.965599 5.511946 34 H 3.393897 4.426753 3.809897 5.148491 4.627520 35 H 2.714838 4.797552 4.268721 5.907407 5.651490 36 H 4.381381 6.034884 5.383203 6.890181 6.402845 37 Br 2.620608 3.455454 3.844574 4.814702 5.513613 11 12 13 14 15 11 H 0.000000 12 C 2.161314 0.000000 13 H 3.067332 1.099508 0.000000 14 C 2.782717 1.532271 2.162650 0.000000 15 H 3.156689 2.182812 2.521834 1.097211 0.000000 16 H 2.594113 2.182537 3.082897 1.097255 1.769827 17 H 3.785838 2.186350 2.512648 1.096348 1.771301 18 H 2.514859 1.099354 1.756805 2.163526 3.083217 19 H 2.528320 2.793008 3.107014 4.224060 4.791434 20 H 3.093094 4.224497 4.424496 5.239702 5.182493 21 H 2.575862 4.235298 4.767114 5.254189 5.494735 22 H 5.357697 6.495285 6.568160 7.598370 7.522431 23 O 5.687597 6.763230 6.778230 7.682008 7.402850 24 C 6.745215 7.514733 7.341592 8.464736 8.116078 25 C 8.004229 8.880351 8.726713 9.900680 9.607902 26 H 8.891447 9.602204 9.346998 10.624244 10.287658 27 H 7.949592 8.847302 8.716664 9.981966 9.807649 28 H 8.315257 9.398668 9.346092 10.333748 10.012432 29 C 7.296820 7.986870 7.780883 8.717976 8.184673 30 H 6.660637 7.226133 7.003327 7.847816 7.243610 31 H 8.230229 8.741864 8.426293 9.483653 8.917908 32 H 7.643829 8.560823 8.468363 9.202733 8.646040 33 C 6.642678 6.995075 6.628745 8.074730 7.787061 34 H 5.912512 6.083899 5.666006 7.106830 6.777843 35 H 6.563238 6.929694 6.587514 8.152779 8.011088 36 H 7.631567 7.808385 7.331605 8.866400 8.530141 37 Br 4.890839 5.668245 5.912144 7.062907 7.599564 16 17 18 19 20 16 H 0.000000 17 H 1.771218 0.000000 18 H 2.536419 2.500238 0.000000 19 H 4.450229 4.899436 2.564140 0.000000 20 H 5.442486 6.224595 4.747211 3.068225 0.000000 21 H 5.169843 6.229577 4.416047 2.522177 1.760143 22 H 7.800224 8.557901 6.903947 4.753100 2.372142 23 O 7.927216 8.664906 7.366146 5.551330 2.673800 24 C 8.847470 9.379722 8.157290 6.388648 3.715253 25 C 10.241739 10.822366 9.435242 7.439324 4.917192 26 H 11.040661 11.503297 10.182581 8.246112 5.813793 27 H 10.302076 10.889153 9.284649 7.101741 4.882114 28 H 10.581409 11.306252 9.971388 7.987117 5.292649 29 C 9.124666 9.623719 8.778087 7.352785 4.522629 30 H 8.287853 8.732636 8.091424 6.935862 4.159361 31 H 9.969026 10.333550 9.542823 8.151510 5.464482 32 H 9.502673 10.159883 9.358199 7.922682 4.939456 33 C 8.614269 8.877192 7.591946 5.878026 3.758168 34 H 7.704054 7.881798 6.753492 5.305062 3.283150 35 H 8.668262 8.934875 7.380999 5.424941 3.701586 36 H 9.479420 9.608946 8.422792 6.805786 4.827095 37 Br 7.146415 7.749548 5.332090 2.877209 4.089928 21 22 23 24 25 21 H 0.000000 22 H 3.204592 0.000000 23 O 3.954545 1.419714 0.000000 24 C 5.157367 2.349350 1.387525 0.000000 25 C 6.097911 2.934471 2.424023 1.552231 0.000000 26 H 7.088209 3.943349 3.386840 2.226901 1.099659 27 H 5.844015 2.657046 2.719884 2.188659 1.097409 28 H 6.346311 3.291173 2.661861 2.181087 1.097559 29 C 6.097649 3.694017 2.385393 1.549135 2.516936 30 H 5.826761 3.952969 2.644476 2.180943 3.478230 31 H 7.079964 4.548496 3.356601 2.221312 2.784763 32 H 6.365829 4.008421 2.639613 2.181288 2.762094 33 C 5.282684 2.832711 2.436200 1.552359 2.522507 34 H 4.937648 3.136168 2.682731 2.182403 3.481703 35 H 4.982542 2.550158 2.737225 2.192239 2.767334 36 H 6.368818 3.864613 3.393606 2.223550 2.799634 37 Br 3.189045 4.296027 5.606960 6.402305 6.886456 26 27 28 29 30 26 H 0.000000 27 H 1.776200 0.000000 28 H 1.779985 1.771777 0.000000 29 C 2.777765 3.480405 2.770932 0.000000 30 H 3.794230 4.331215 3.772205 1.097555 0.000000 31 H 2.593080 3.793229 3.147352 1.099524 1.780290 32 H 3.117475 3.774053 2.562454 1.097296 1.771713 33 C 2.802352 2.765430 3.481039 2.513737 2.759208 34 H 3.816271 3.767533 4.327220 2.766867 2.557954 35 H 3.142956 2.556541 3.769828 3.479991 3.772888 36 H 2.630924 3.142940 3.812800 2.769270 3.111706 37 Br 7.720099 6.174256 7.383770 7.763551 7.752292 31 32 33 34 35 31 H 0.000000 32 H 1.779976 0.000000 33 C 2.779038 3.475999 0.000000 34 H 3.138863 3.769993 1.097437 0.000000 35 H 3.788761 4.333302 1.097136 1.772387 0.000000 36 H 2.580706 3.785178 1.099481 1.778737 1.774635 37 Br 8.522601 8.238014 6.038563 5.977877 5.203169 36 37 36 H 0.000000 37 Br 6.942487 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.740039 0.146517 -0.612626 2 6 0 0.005605 -1.034059 -0.032489 3 6 0 1.161895 -1.504995 -0.751438 4 1 0 1.664461 -2.361012 -0.292693 5 1 0 0.981415 -1.685158 -1.817457 6 1 0 0.120839 -0.992513 1.049491 7 6 0 -1.870768 0.726616 0.241448 8 1 0 -1.481312 0.959941 1.243880 9 6 0 -2.489879 1.991389 -0.366601 10 1 0 -1.710971 2.758763 -0.490212 11 1 0 -2.857351 1.765928 -1.379176 12 6 0 -3.639630 2.569681 0.468335 13 1 0 -3.272420 2.798623 1.479107 14 6 0 -4.259351 3.829211 -0.145980 15 1 0 -3.517401 4.632690 -0.234320 16 1 0 -4.649245 3.627857 -1.151668 17 1 0 -5.088747 4.206802 0.463534 18 1 0 -4.416628 1.802113 0.593603 19 1 0 -2.644286 -0.038424 0.379039 20 1 0 0.046914 0.906292 -0.751874 21 1 0 -1.104035 -0.106065 -1.617064 22 1 0 1.951602 -0.507586 -0.738844 23 8 0 2.706486 0.682249 -0.912138 24 6 0 3.670799 0.876356 0.066458 25 6 0 4.782119 -0.203298 -0.027015 26 1 0 5.595703 -0.049261 0.696590 27 1 0 4.358073 -1.199929 0.149669 28 1 0 5.214890 -0.199885 -1.035645 29 6 0 4.317580 2.267372 -0.149337 30 1 0 3.549311 3.048601 -0.085530 31 1 0 5.101086 2.493895 0.588062 32 1 0 4.762966 2.319773 -1.150808 33 6 0 3.060080 0.839157 1.493153 34 1 0 2.261953 1.588082 1.573602 35 1 0 2.617345 -0.143998 1.695883 36 1 0 3.800594 1.042628 2.279981 37 35 0 -1.626489 -2.718567 0.135615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4208797 0.2531616 0.1673345 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1106.1366746568 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001206 0.000221 0.000021 Ang= -0.14 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21853803. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2148 1206. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2696 2476. Error on total polarization charges = 0.01070 SCF Done: E(RB3LYP) = -3080.64495211 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0068 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 0.000032383 0.000123887 0.000003016 2 6 0.000015623 -0.000030488 -0.000057612 3 6 0.000074331 0.000029232 0.000026407 4 1 -0.000043636 0.000023123 0.000008863 5 1 0.000032159 0.000011615 0.000009212 6 1 -0.000017136 -0.000017477 -0.000007654 7 6 0.000078309 -0.000024632 -0.000039191 8 1 -0.000074761 -0.000052428 -0.000018865 9 6 0.000002914 0.000054419 -0.000015600 10 1 0.000081002 -0.000048168 -0.000004534 11 1 -0.000064857 -0.000046553 0.000005602 12 6 -0.000000278 0.000090442 0.000001285 13 1 -0.000072230 -0.000062489 0.000019047 14 6 0.000001476 0.000007127 -0.000005426 15 1 0.000062071 -0.000032445 0.000002346 16 1 -0.000063852 -0.000039130 -0.000002950 17 1 -0.000005361 0.000076555 -0.000005430 18 1 0.000075093 -0.000046997 -0.000008388 19 1 -0.000012695 0.000035035 0.000047193 20 1 -0.000042120 -0.000006361 0.000043680 21 1 -0.000011244 -0.000006987 -0.000018392 22 1 -0.000055972 0.000014358 -0.000025646 23 8 0.000067621 0.000029219 0.000123331 24 6 0.000009156 -0.000038109 -0.000032873 25 6 -0.000054772 0.000059493 -0.000030652 26 1 -0.000008147 0.000005758 -0.000003968 27 1 -0.000028254 -0.000035093 -0.000030403 28 1 -0.000057491 -0.000048643 0.000070777 29 6 -0.000022461 0.000011374 -0.000047521 30 1 -0.000010188 0.000013607 -0.000001857 31 1 -0.000023635 0.000005305 0.000003143 32 1 0.000019365 0.000003831 -0.000020587 33 6 0.000050537 -0.000001990 0.000056469 34 1 0.000007346 0.000028270 -0.000082362 35 1 -0.000006495 -0.000017164 0.000013424 36 1 -0.000004662 -0.000021321 0.000035901 37 35 0.000070861 -0.000046177 -0.000009782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123887 RMS 0.000041790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369254 RMS 0.000063256 Search for a saddle point. Step number 88 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 25 27 29 30 31 32 34 36 37 38 40 41 42 43 44 46 48 50 52 53 55 56 58 59 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 78 79 80 81 82 83 84 85 86 87 88 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03860 0.00086 0.00159 0.00189 0.00282 Eigenvalues --- 0.00339 0.00371 0.00428 0.00461 0.00513 Eigenvalues --- 0.00757 0.01180 0.01337 0.01654 0.02648 Eigenvalues --- 0.02890 0.03290 0.03659 0.03746 0.04022 Eigenvalues --- 0.04182 0.04261 0.04343 0.04365 0.04509 Eigenvalues --- 0.04539 0.04572 0.04588 0.04724 0.04730 Eigenvalues --- 0.04776 0.04905 0.04912 0.04939 0.04987 Eigenvalues --- 0.05414 0.05784 0.05998 0.06512 0.06813 Eigenvalues --- 0.07045 0.07109 0.07355 0.08095 0.08416 Eigenvalues --- 0.08819 0.09625 0.09869 0.10351 0.11059 Eigenvalues --- 0.11598 0.11860 0.11962 0.12104 0.12454 Eigenvalues --- 0.12673 0.12745 0.13180 0.13690 0.13807 Eigenvalues --- 0.13974 0.14417 0.14740 0.14796 0.15172 Eigenvalues --- 0.17044 0.17841 0.18045 0.19525 0.20307 Eigenvalues --- 0.22623 0.24186 0.24570 0.24991 0.26175 Eigenvalues --- 0.27536 0.31637 0.32611 0.32753 0.32848 Eigenvalues --- 0.33032 0.33059 0.33105 0.33208 0.33346 Eigenvalues --- 0.33500 0.33751 0.33975 0.34031 0.34152 Eigenvalues --- 0.34211 0.34239 0.34322 0.34359 0.34683 Eigenvalues --- 0.34806 0.34818 0.35199 0.35241 0.35424 Eigenvalues --- 0.35497 0.36409 0.39027 0.39503 0.40745 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 0.71870 -0.44413 -0.39582 -0.12232 0.11587 A44 D22 D26 D8 D2 1 0.08726 0.07945 -0.07901 -0.07329 -0.07151 RFO step: Lambda0=3.239450160D-09 Lambda=-3.79716053D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02446203 RMS(Int)= 0.00037086 Iteration 2 RMS(Cart)= 0.00041725 RMS(Int)= 0.00001853 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85737 0.00001 0.00000 0.00020 0.00020 2.85757 R2 2.89351 0.00004 0.00000 0.00013 0.00011 2.89361 R3 2.08380 -0.00004 0.00000 -0.00024 -0.00024 2.08356 R4 2.07456 0.00000 0.00000 -0.00003 -0.00003 2.07453 R5 2.72257 0.00004 0.00000 0.00020 0.00020 2.72276 R6 2.05771 0.00000 0.00000 0.00009 0.00009 2.05780 R7 4.44369 0.00001 0.00000 -0.00071 -0.00070 4.44299 R8 2.06645 0.00001 0.00000 0.00003 0.00003 2.06649 R9 2.07132 0.00001 0.00000 0.00003 0.00003 2.07135 R10 2.40420 -0.00003 0.00000 -0.00132 -0.00132 2.40288 R11 2.07954 -0.00000 0.00000 0.00006 0.00006 2.07960 R12 2.89854 -0.00001 0.00000 -0.00009 -0.00009 2.89845 R13 2.07229 -0.00001 0.00000 0.00005 0.00004 2.07233 R14 2.07942 -0.00000 0.00000 0.00002 0.00002 2.07944 R15 2.07971 -0.00000 0.00000 -0.00004 -0.00004 2.07967 R16 2.89903 0.00003 0.00000 0.00005 0.00005 2.89908 R17 2.07777 0.00000 0.00000 -0.00005 -0.00005 2.07772 R18 2.89557 0.00000 0.00000 -0.00002 -0.00002 2.89556 R19 2.07748 0.00000 0.00000 0.00004 0.00004 2.07752 R20 2.07343 -0.00000 0.00000 0.00003 0.00003 2.07346 R21 2.07351 -0.00001 0.00000 -0.00005 -0.00005 2.07346 R22 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 R23 5.43714 -0.00002 0.00000 -0.00366 -0.00365 5.43349 R24 2.68287 -0.00003 0.00000 0.00132 0.00132 2.68420 R25 2.62204 -0.00011 0.00000 -0.00037 -0.00037 2.62167 R26 2.93329 -0.00008 0.00000 -0.00011 -0.00011 2.93318 R27 2.92744 0.00006 0.00000 0.00003 0.00003 2.92747 R28 2.93353 -0.00007 0.00000 -0.00011 -0.00011 2.93343 R29 2.07806 -0.00000 0.00000 -0.00001 -0.00001 2.07804 R30 2.07380 0.00001 0.00000 0.00002 0.00002 2.07383 R31 2.07409 -0.00006 0.00000 -0.00008 -0.00008 2.07401 R32 2.07408 0.00001 0.00000 -0.00001 -0.00001 2.07407 R33 2.07780 0.00000 0.00000 0.00003 0.00003 2.07782 R34 2.07359 0.00003 0.00000 0.00006 0.00006 2.07365 R35 2.07386 0.00006 0.00000 0.00007 0.00007 2.07393 R36 2.07329 0.00002 0.00000 0.00001 0.00001 2.07329 R37 2.07772 -0.00001 0.00000 0.00002 0.00002 2.07773 A1 2.03304 -0.00004 0.00000 -0.00150 -0.00157 2.03147 A2 1.80749 -0.00000 0.00000 0.00149 0.00150 1.80899 A3 1.91230 0.00003 0.00000 -0.00005 -0.00002 1.91229 A4 1.91390 0.00000 0.00000 -0.00044 -0.00039 1.91351 A5 1.93121 0.00000 0.00000 0.00024 0.00024 1.93146 A6 1.85419 0.00001 0.00000 0.00049 0.00048 1.85467 A7 2.04827 0.00020 0.00000 0.00121 0.00121 2.04948 A8 1.98628 -0.00008 0.00000 -0.00016 -0.00016 1.98612 A9 1.81777 -0.00000 0.00000 -0.00082 -0.00084 1.81693 A10 2.00798 -0.00008 0.00000 -0.00026 -0.00026 2.00772 A11 1.93752 -0.00013 0.00000 -0.00099 -0.00096 1.93656 A12 1.60055 0.00006 0.00000 0.00064 0.00062 1.60117 A13 1.99917 -0.00019 0.00000 -0.00095 -0.00095 1.99822 A14 1.98986 0.00008 0.00000 0.00026 0.00026 1.99012 A15 1.81004 0.00020 0.00000 0.00215 0.00215 1.81220 A16 1.93372 0.00006 0.00000 -0.00005 -0.00005 1.93367 A17 1.90104 -0.00001 0.00000 -0.00007 -0.00007 1.90098 A18 1.81388 -0.00012 0.00000 -0.00125 -0.00125 1.81263 A19 1.90401 -0.00003 0.00000 -0.00032 -0.00031 1.90370 A20 1.97072 0.00012 0.00000 0.00081 0.00086 1.97158 A21 1.90347 -0.00000 0.00000 0.00010 0.00001 1.90349 A22 1.90618 -0.00005 0.00000 -0.00025 -0.00027 1.90590 A23 1.85799 0.00001 0.00000 -0.00030 -0.00028 1.85771 A24 1.91802 -0.00005 0.00000 -0.00011 -0.00008 1.91794 A25 1.91119 0.00003 0.00000 0.00024 0.00024 1.91143 A26 1.90772 0.00005 0.00000 -0.00010 -0.00010 1.90762 A27 1.97968 -0.00013 0.00000 -0.00048 -0.00048 1.97920 A28 1.85029 -0.00002 0.00000 0.00012 0.00012 1.85041 A29 1.90579 0.00004 0.00000 0.00003 0.00003 1.90582 A30 1.90470 0.00004 0.00000 0.00023 0.00023 1.90492 A31 1.90553 -0.00002 0.00000 0.00001 0.00001 1.90553 A32 1.97662 0.00007 0.00000 0.00028 0.00028 1.97690 A33 1.90554 -0.00002 0.00000 -0.00014 -0.00014 1.90540 A34 1.90973 -0.00003 0.00000 0.00021 0.00021 1.90994 A35 1.85113 0.00001 0.00000 -0.00007 -0.00007 1.85106 A36 1.91108 -0.00001 0.00000 -0.00030 -0.00030 1.91077 A37 1.93985 -0.00000 0.00000 -0.00021 -0.00021 1.93964 A38 1.93942 0.00001 0.00000 0.00027 0.00027 1.93969 A39 1.94570 -0.00001 0.00000 -0.00009 -0.00009 1.94561 A40 1.87640 0.00000 0.00000 0.00005 0.00005 1.87645 A41 1.87981 -0.00000 0.00000 -0.00006 -0.00006 1.87975 A42 1.87962 -0.00000 0.00000 0.00004 0.00004 1.87966 A43 1.97113 0.00002 0.00000 0.00711 0.00696 1.97809 A44 1.98307 0.00003 0.00000 -0.00091 -0.00091 1.98216 A45 1.93671 -0.00001 0.00000 0.00006 0.00006 1.93677 A46 1.89392 -0.00003 0.00000 0.00009 0.00009 1.89402 A47 1.95133 0.00003 0.00000 -0.00038 -0.00038 1.95095 A48 1.89362 0.00010 0.00000 0.00074 0.00074 1.89437 A49 1.89689 -0.00008 0.00000 -0.00034 -0.00034 1.89654 A50 1.88998 -0.00001 0.00000 -0.00014 -0.00014 1.88984 A51 1.97430 0.00001 0.00000 0.00017 0.00017 1.97446 A52 1.92339 -0.00009 0.00000 -0.00045 -0.00045 1.92294 A53 1.91291 0.00007 0.00000 0.00015 0.00015 1.91306 A54 1.88300 0.00004 0.00000 0.00009 0.00009 1.88309 A55 1.88867 -0.00000 0.00000 0.00028 0.00028 1.88895 A56 1.87878 -0.00002 0.00000 -0.00026 -0.00026 1.87852 A57 1.91643 0.00001 0.00000 -0.00036 -0.00036 1.91607 A58 1.97043 -0.00001 0.00000 0.00008 0.00008 1.97052 A59 1.91716 0.00002 0.00000 0.00033 0.00033 1.91749 A60 1.88932 -0.00001 0.00000 -0.00007 -0.00007 1.88925 A61 1.87883 -0.00001 0.00000 -0.00006 -0.00006 1.87877 A62 1.88916 0.00000 0.00000 0.00007 0.00007 1.88923 A63 1.91467 -0.00007 0.00000 -0.00031 -0.00031 1.91436 A64 1.92842 0.00001 0.00000 -0.00028 -0.00028 1.92814 A65 1.96958 0.00001 0.00000 0.00033 0.00033 1.96992 A66 1.88022 0.00004 0.00000 0.00018 0.00018 1.88040 A67 1.88711 0.00002 0.00000 0.00004 0.00004 1.88715 A68 1.88114 -0.00001 0.00000 0.00004 0.00004 1.88118 A69 1.14206 -0.00001 0.00000 -0.00350 -0.00357 1.13849 A70 3.07110 0.00037 0.00000 0.00503 0.00503 3.07613 A71 3.30209 0.00027 0.00000 0.00319 0.00319 3.30528 D1 -3.02919 -0.00001 0.00000 0.00763 0.00761 -3.02158 D2 -0.61139 -0.00000 0.00000 0.00851 0.00849 -0.60290 D3 1.10468 0.00004 0.00000 0.00879 0.00873 1.11341 D4 -0.92689 -0.00003 0.00000 0.00730 0.00729 -0.91960 D5 1.49090 -0.00002 0.00000 0.00818 0.00817 1.49907 D6 -3.07621 0.00002 0.00000 0.00845 0.00842 -3.06780 D7 1.04562 -0.00001 0.00000 0.00856 0.00857 1.05418 D8 -2.81977 0.00000 0.00000 0.00944 0.00944 -2.81033 D9 -1.10370 0.00004 0.00000 0.00972 0.00969 -1.09402 D10 0.93194 -0.00000 0.00000 0.01721 0.01720 0.94913 D11 3.05478 -0.00001 0.00000 0.01720 0.01720 3.07198 D12 -1.09082 0.00001 0.00000 0.01769 0.01769 -1.07313 D13 -1.11257 0.00002 0.00000 0.01659 0.01657 -1.09599 D14 1.01028 0.00001 0.00000 0.01658 0.01658 1.02686 D15 -3.13532 0.00003 0.00000 0.01706 0.01707 -3.11825 D16 3.13088 0.00001 0.00000 0.01611 0.01608 -3.13622 D17 -1.02946 -0.00000 0.00000 0.01610 0.01609 -1.01337 D18 1.10812 0.00002 0.00000 0.01659 0.01658 1.12470 D19 -3.13946 -0.00003 0.00000 -0.00074 -0.00074 -3.14020 D20 -0.88627 -0.00005 0.00000 -0.00146 -0.00146 -0.88773 D21 1.07419 -0.00004 0.00000 -0.00157 -0.00157 1.07262 D22 0.73472 -0.00004 0.00000 -0.00168 -0.00168 0.73304 D23 2.98791 -0.00007 0.00000 -0.00240 -0.00240 2.98551 D24 -1.33482 -0.00006 0.00000 -0.00250 -0.00250 -1.33733 D25 -1.05244 0.00000 0.00000 -0.00176 -0.00176 -1.05420 D26 1.20075 -0.00002 0.00000 -0.00248 -0.00248 1.19827 D27 -3.12198 -0.00001 0.00000 -0.00259 -0.00259 -3.12457 D28 -0.51467 -0.00005 0.00000 -0.01258 -0.01257 -0.52724 D29 -2.73462 -0.00021 0.00000 -0.01291 -0.01292 -2.74754 D30 1.49393 -0.00011 0.00000 -0.01268 -0.01269 1.48124 D31 1.63332 -0.00014 0.00000 -0.00236 -0.00236 1.63097 D32 -0.53863 -0.00014 0.00000 -0.00398 -0.00398 -0.54260 D33 -2.59663 -0.00002 0.00000 -0.00163 -0.00164 -2.59826 D34 -1.02437 0.00006 0.00000 0.02347 0.02345 -1.00093 D35 0.99552 0.00008 0.00000 0.02370 0.02367 1.01919 D36 3.12519 0.00008 0.00000 0.02359 0.02356 -3.13444 D37 1.09725 0.00006 0.00000 0.02343 0.02343 1.12068 D38 3.11714 0.00008 0.00000 0.02366 0.02365 3.14080 D39 -1.03637 0.00008 0.00000 0.02355 0.02354 -1.01283 D40 3.12939 0.00001 0.00000 0.02286 0.02289 -3.13091 D41 -1.13391 0.00003 0.00000 0.02308 0.02312 -1.11079 D42 0.99576 0.00003 0.00000 0.02297 0.02301 1.01877 D43 0.43710 -0.00002 0.00000 -0.02480 -0.02484 0.41226 D44 -1.61495 0.00001 0.00000 -0.02432 -0.02433 -1.63928 D45 2.60605 0.00009 0.00000 -0.02379 -0.02381 2.58224 D46 1.01378 -0.00003 0.00000 0.00080 0.00080 1.01458 D47 -3.13695 -0.00003 0.00000 0.00126 0.00126 -3.13570 D48 -1.00276 -0.00002 0.00000 0.00095 0.00095 -1.00181 D49 -1.12283 -0.00000 0.00000 0.00079 0.00079 -1.12204 D50 1.00962 -0.00001 0.00000 0.00125 0.00125 1.01087 D51 -3.13938 0.00001 0.00000 0.00095 0.00095 -3.13843 D52 -3.13805 -0.00002 0.00000 0.00051 0.00051 -3.13754 D53 -1.00560 -0.00002 0.00000 0.00097 0.00097 -1.00463 D54 1.12859 -0.00001 0.00000 0.00066 0.00066 1.12925 D55 -1.06259 0.00004 0.00000 0.01899 0.01899 -1.04360 D56 1.02630 0.00005 0.00000 0.01909 0.01909 1.04539 D57 3.12318 0.00005 0.00000 0.01927 0.01927 -3.14074 D58 1.06751 0.00005 0.00000 0.01934 0.01934 1.08685 D59 -3.12678 0.00006 0.00000 0.01944 0.01944 -3.10734 D60 -1.02990 0.00006 0.00000 0.01962 0.01962 -1.01028 D61 3.08949 0.00004 0.00000 0.01921 0.01921 3.10870 D62 -1.10481 0.00004 0.00000 0.01931 0.01931 -1.08550 D63 0.99208 0.00005 0.00000 0.01948 0.01948 1.01156 D64 0.05556 0.00004 0.00000 0.02476 0.02482 0.08038 D65 1.16433 -0.00021 0.00000 -0.01000 -0.01000 1.15433 D66 -3.03988 -0.00010 0.00000 -0.00899 -0.00899 -3.04887 D67 -0.95656 -0.00012 0.00000 -0.00934 -0.00934 -0.96590 D68 3.08415 0.00002 0.00000 -0.00316 -0.00316 3.08099 D69 -1.08961 0.00001 0.00000 -0.00324 -0.00324 -1.09285 D70 0.97493 -0.00003 0.00000 -0.00374 -0.00374 0.97119 D71 1.00499 -0.00000 0.00000 -0.00377 -0.00377 1.00121 D72 3.11442 -0.00001 0.00000 -0.00386 -0.00386 3.11056 D73 -1.10423 -0.00005 0.00000 -0.00435 -0.00435 -1.10858 D74 -1.04653 -0.00000 0.00000 -0.00383 -0.00383 -1.05036 D75 1.06290 -0.00001 0.00000 -0.00391 -0.00391 1.05898 D76 3.12743 -0.00005 0.00000 -0.00441 -0.00441 3.12303 D77 1.03760 -0.00000 0.00000 -0.00173 -0.00173 1.03587 D78 -3.13564 -0.00001 0.00000 -0.00202 -0.00202 -3.13765 D79 -1.02538 -0.00000 0.00000 -0.00164 -0.00164 -1.02702 D80 -3.13971 0.00003 0.00000 -0.00116 -0.00116 -3.14088 D81 -1.02976 0.00002 0.00000 -0.00145 -0.00145 -1.03122 D82 1.08050 0.00003 0.00000 -0.00108 -0.00108 1.07942 D83 -1.08379 -0.00001 0.00000 -0.00124 -0.00124 -1.08503 D84 1.02616 -0.00002 0.00000 -0.00153 -0.00153 1.02463 D85 3.13642 -0.00001 0.00000 -0.00115 -0.00115 3.13526 D86 -0.98469 -0.00004 0.00000 -0.00566 -0.00566 -0.99035 D87 1.08575 -0.00002 0.00000 -0.00580 -0.00580 1.07995 D88 -3.09002 -0.00002 0.00000 -0.00572 -0.00572 -3.09574 D89 -3.12840 0.00001 0.00000 -0.00525 -0.00525 -3.13365 D90 -1.05796 0.00003 0.00000 -0.00539 -0.00539 -1.06335 D91 1.04946 0.00003 0.00000 -0.00530 -0.00530 1.04415 D92 1.10095 -0.00006 0.00000 -0.00587 -0.00587 1.09508 D93 -3.11180 -0.00005 0.00000 -0.00601 -0.00601 -3.11780 D94 -1.00438 -0.00005 0.00000 -0.00592 -0.00592 -1.01030 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.111011 0.001800 NO RMS Displacement 0.024494 0.001200 NO Predicted change in Energy=-1.927817D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051632 -0.307793 0.198527 2 6 0 0.176427 -0.098654 1.690947 3 6 0 1.495156 0.141287 2.219491 4 1 0 1.530083 0.284474 3.303050 5 1 0 2.244393 -0.592038 1.899585 6 1 0 -0.610129 0.523913 2.114662 7 6 0 -1.371424 -0.398165 -0.359525 8 1 0 -1.936611 0.493738 -0.049485 9 6 0 -1.408424 -0.512458 -1.888607 10 1 0 -0.888259 0.348724 -2.334320 11 1 0 -0.842917 -1.403549 -2.200519 12 6 0 -2.830142 -0.593608 -2.459285 13 1 0 -3.394382 0.298433 -2.151462 14 6 0 -2.863364 -0.715971 -3.986293 15 1 0 -2.379475 0.145813 -4.462831 16 1 0 -2.336738 -1.617943 -4.322476 17 1 0 -3.891764 -0.770864 -4.362275 18 1 0 -3.350527 -1.452174 -2.011300 19 1 0 -1.878918 -1.259411 0.091363 20 1 0 0.562940 0.569661 -0.230780 21 1 0 0.641396 -1.184102 -0.100492 22 1 0 1.859895 1.217782 1.649431 23 8 0 2.337095 2.277676 0.833047 24 6 0 2.131507 3.535591 1.380827 25 6 0 2.976083 3.725170 2.669232 26 1 0 2.886626 4.732999 3.099942 27 1 0 2.666053 3.002583 3.434793 28 1 0 4.034623 3.539765 2.446376 29 6 0 2.568198 4.600955 0.344409 30 1 0 1.982047 4.485649 -0.576326 31 1 0 2.438583 5.630374 0.708384 32 1 0 3.625091 4.458469 0.085939 33 6 0 0.637404 3.776191 1.726384 34 1 0 0.023193 3.638210 0.827408 35 1 0 0.296289 3.053825 2.478409 36 1 0 0.446851 4.785247 2.119288 37 35 0 -0.761882 -2.042868 2.622301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512161 0.000000 3 C 2.523832 1.440825 0.000000 4 H 3.489221 2.139637 1.093537 0.000000 5 H 2.789730 2.136221 1.096112 1.802283 0.000000 6 H 2.191173 1.088942 2.142339 2.459696 3.072442 7 C 1.531234 2.586501 3.893535 4.722203 4.267939 8 H 2.158025 2.800886 4.129103 4.827136 4.739048 9 C 2.555343 3.936520 5.072930 6.018573 5.263060 10 H 2.780238 4.187658 5.144015 6.134529 5.350187 11 H 2.785017 4.229104 5.233507 6.226542 5.196238 12 C 3.930684 5.148676 6.413986 7.279224 6.689594 13 H 4.214852 5.260463 6.560298 7.348623 6.999979 14 C 5.116300 6.469348 7.631732 8.569585 7.794107 15 H 5.276770 6.667938 7.724391 8.695561 7.899679 16 H 5.278283 6.692196 7.783035 8.759003 7.794439 17 H 6.046960 7.324175 8.553980 9.448141 8.768996 18 H 4.215167 5.289429 6.627168 7.421497 6.880261 19 H 2.155014 2.851397 4.227914 4.931511 4.551565 20 H 1.102572 2.071008 2.656381 3.674868 2.952166 21 H 1.097794 2.145611 2.804975 3.811900 2.630675 22 H 2.775305 2.137474 1.271552 1.927250 1.867046 23 O 3.508647 3.324369 2.682396 3.274910 3.062900 24 C 4.527175 4.138388 3.553815 3.824449 4.161632 25 C 5.560718 4.839085 3.903797 3.785634 4.445898 26 H 6.470316 5.716233 4.878033 4.655195 5.496303 27 H 5.316691 4.342454 3.321893 2.948881 3.931407 28 H 5.976683 5.356720 4.248532 4.195656 4.536045 29 C 5.518169 5.442432 4.955400 5.335096 5.430525 30 H 5.225321 5.423710 5.189137 5.736175 5.655251 31 H 6.420227 6.237351 5.770925 6.011348 6.338382 32 H 5.958148 5.936052 5.265617 5.671075 5.541052 33 C 4.399591 3.902331 3.767150 3.933807 4.657665 34 H 3.995903 3.838403 4.041416 4.432501 4.896763 35 H 4.069176 3.251552 3.160253 3.141907 4.174022 36 H 5.457525 4.910102 4.761864 4.778247 5.674031 37 Br 3.089817 2.351129 3.166545 3.336622 3.415394 6 7 8 9 10 6 H 0.000000 7 C 2.747982 0.000000 8 H 2.538503 1.100479 0.000000 9 C 4.211591 1.533793 2.161893 0.000000 10 H 4.461109 2.165897 2.518044 1.100393 0.000000 11 H 4.731817 2.163186 3.069660 1.100514 1.757959 12 C 5.205604 2.564186 2.790674 1.534126 2.162063 13 H 5.099287 2.790815 2.565453 2.161173 2.513289 14 C 6.620879 3.934505 4.221460 2.560967 2.786329 15 H 6.821801 4.260188 4.449136 2.828939 2.606810 16 H 7.000391 4.257307 4.783069 2.829767 3.149386 17 H 7.375384 4.744789 4.901225 3.514653 3.793036 18 H 5.332754 2.784985 3.103941 2.160992 3.067628 19 H 2.980572 1.096628 1.759744 2.167852 3.074319 20 H 2.622839 2.166802 2.507268 2.793859 2.565088 21 H 3.064398 2.176290 3.076340 2.801825 3.111171 22 H 2.607473 4.133838 4.221850 5.117944 4.917102 23 O 3.661196 4.726042 4.714431 5.405660 4.914874 24 C 4.138272 5.547413 5.277144 6.293410 5.751298 25 C 4.839061 6.713872 6.478282 7.612837 7.167221 26 H 5.560080 7.511841 7.152191 8.417119 7.937433 27 H 4.315080 6.501012 6.294363 7.569376 7.277278 28 H 5.547894 7.252980 7.152848 8.052288 7.567864 29 C 5.464232 6.403698 6.108821 6.851779 6.099521 30 H 5.445746 5.928273 5.618612 6.180489 5.333231 31 H 6.111318 7.211094 6.789825 7.699234 6.944189 32 H 6.126462 6.982156 6.831542 7.344740 6.566429 33 C 3.504913 5.080518 4.533626 5.970434 5.528517 34 H 3.428844 4.432392 3.807556 5.162781 4.652740 35 H 2.711892 4.769840 4.234399 5.890267 5.646511 36 H 4.390467 6.026475 5.366704 6.897169 6.426499 37 Br 2.620894 3.459461 3.866884 4.807126 5.504886 11 12 13 14 15 11 H 0.000000 12 C 2.161487 0.000000 13 H 3.067430 1.099482 0.000000 14 C 2.782797 1.532262 2.162776 0.000000 15 H 3.143182 2.182669 2.528983 1.097228 0.000000 16 H 2.603875 2.182702 3.082922 1.097227 1.769848 17 H 3.790640 2.186282 2.505689 1.096350 1.771278 18 H 2.515209 1.099376 1.756757 2.163312 3.083263 19 H 2.519285 2.802486 3.123104 4.229862 4.792275 20 H 3.122478 4.222848 4.407152 5.243690 5.171819 21 H 2.580980 4.238415 4.763601 5.253754 5.470314 22 H 5.385043 6.493007 6.549765 7.603286 7.515393 23 O 5.732925 6.766393 6.758293 7.696281 7.405215 24 C 6.787367 7.510973 7.313803 8.475287 8.123294 25 C 8.037599 8.869373 8.692781 9.905497 9.610417 26 H 8.925335 9.589536 9.310944 10.628659 10.294156 27 H 7.967661 8.825016 8.674534 9.973696 9.797497 28 H 8.355860 9.395493 9.318608 10.347596 10.019816 29 C 7.359785 7.999142 7.764884 8.747945 8.212023 30 H 6.730608 7.245796 6.994270 7.884334 7.277498 31 H 8.288911 8.748231 8.404272 9.509297 8.946260 32 H 7.717140 8.583221 8.460784 9.244346 8.680157 33 C 6.666456 6.974156 6.586941 8.066571 7.783803 34 H 5.944563 6.070599 5.630950 7.103719 6.779106 35 H 6.561885 6.889061 6.530616 8.123246 7.987306 36 H 7.656725 7.786790 7.288750 8.859968 8.534445 37 Br 4.865685 5.674555 5.933006 7.060481 7.589864 16 17 18 19 20 16 H 0.000000 17 H 1.771223 0.000000 18 H 2.529186 2.506832 0.000000 19 H 4.451979 4.911733 2.573710 0.000000 20 H 5.471355 6.221788 4.751137 3.067891 0.000000 21 H 5.184848 6.235631 4.433790 2.528727 1.760345 22 H 7.830500 8.554350 6.904934 4.747924 2.374310 23 O 7.974960 8.665083 7.372323 5.553003 2.682661 24 C 8.891108 9.370623 8.150891 6.382654 3.722153 25 C 10.279051 10.808503 9.420099 7.420410 4.918390 26 H 11.077467 11.485807 10.162837 8.226235 5.816065 27 H 10.322422 10.864536 9.257647 7.071059 4.876332 28 H 10.630783 11.303401 9.966483 7.971709 5.295400 29 C 9.193090 9.630183 8.787551 7.361030 4.539078 30 H 8.362977 8.744484 8.108837 6.954033 4.179501 31 H 10.032514 10.332508 9.543216 8.154181 5.478219 32 H 9.586465 10.180159 9.380478 7.936516 4.959829 33 C 8.633129 8.846516 7.563708 5.861950 3.757376 34 H 7.727724 7.854912 6.734409 5.305326 3.290453 35 H 8.660847 8.886112 7.332174 5.388276 3.685360 36 H 9.499765 9.576252 8.389712 6.786720 4.827780 37 Br 7.133768 7.758766 5.340436 2.875277 4.089075 21 22 23 24 25 21 H 0.000000 22 H 3.211856 0.000000 23 O 3.966207 1.420415 0.000000 24 C 5.166260 2.349077 1.387328 0.000000 25 C 6.101073 2.927945 2.423864 1.552171 0.000000 26 H 7.091962 3.938898 3.386651 2.226959 1.099652 27 H 5.841730 2.650080 2.720806 2.188290 1.097422 28 H 6.349445 3.279660 2.660319 2.181115 1.097519 29 C 6.113705 3.694677 2.385330 1.549149 2.517573 30 H 5.845497 3.955740 2.643395 2.180688 3.478518 31 H 7.093747 4.548783 3.356549 2.221394 2.786330 32 H 6.385593 4.007802 2.640636 2.181566 2.762670 33 C 5.286020 2.836524 2.435682 1.552302 2.522099 34 H 4.949532 3.147645 2.684255 2.182152 3.481298 35 H 4.972912 2.550122 2.733955 2.191987 2.769190 36 H 6.371687 3.865782 3.393427 2.223742 2.797002 37 Br 3.181237 4.295582 5.610008 6.405635 6.873488 26 27 28 29 30 26 H 0.000000 27 H 1.776266 0.000000 28 H 1.780127 1.771587 0.000000 29 C 2.777012 3.480638 2.773949 0.000000 30 H 3.793994 4.330869 3.774187 1.097553 0.000000 31 H 2.593371 3.793460 3.152555 1.099537 1.780253 32 H 3.115271 3.775471 2.565813 1.097330 1.771701 33 C 2.803773 2.762707 3.480716 2.513574 2.759324 34 H 3.816048 3.766588 4.326929 2.763551 2.554551 35 H 3.148933 2.555988 3.769921 3.479818 3.771380 36 H 2.630003 3.135810 3.811866 2.772052 3.116556 37 Br 7.710521 6.153654 7.362282 7.772941 7.770579 31 32 33 34 35 31 H 0.000000 32 H 1.780057 0.000000 33 C 2.778230 3.476038 0.000000 34 H 3.133208 3.767793 1.097475 0.000000 35 H 3.789593 4.333343 1.097139 1.772538 0.000000 36 H 2.582999 3.787150 1.099490 1.778801 1.774672 37 Br 8.531395 8.242939 6.051621 6.009379 5.207370 36 37 36 H 0.000000 37 Br 6.952497 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.741780 0.146095 -0.612428 2 6 0 0.004281 -1.032689 -0.028910 3 6 0 1.163283 -1.504155 -0.743340 4 1 0 1.664862 -2.358363 -0.280121 5 1 0 0.986170 -1.688108 -1.809292 6 1 0 0.116062 -0.989801 1.053431 7 6 0 -1.868198 0.730570 0.244456 8 1 0 -1.469489 0.983983 1.238371 9 6 0 -2.506045 1.979545 -0.376618 10 1 0 -1.731687 2.743233 -0.543998 11 1 0 -2.904635 1.728108 -1.371121 12 6 0 -3.629492 2.579354 0.478741 13 1 0 -3.230882 2.834625 1.471115 14 6 0 -4.270057 3.822022 -0.148379 15 1 0 -3.528141 4.616245 -0.298976 16 1 0 -4.708562 3.589944 -1.127031 17 1 0 -5.067136 4.226457 0.486508 18 1 0 -4.401330 1.815091 0.648437 19 1 0 -2.633073 -0.038942 0.403867 20 1 0 0.044493 0.905084 -0.758633 21 1 0 -1.110563 -0.111416 -1.613847 22 1 0 1.952767 -0.507431 -0.733395 23 8 0 2.712955 0.678522 -0.915629 24 6 0 3.674358 0.877298 0.064612 25 6 0 4.773895 -0.215987 -0.005960 26 1 0 5.587173 -0.057965 0.717118 27 1 0 4.337937 -1.204324 0.187598 28 1 0 5.209183 -0.236143 -1.013266 29 6 0 4.336918 2.258019 -0.168812 30 1 0 3.576122 3.047735 -0.122340 31 1 0 5.117787 2.488340 0.570225 32 1 0 4.789316 2.290348 -1.168023 33 6 0 3.055770 0.868535 1.488309 34 1 0 2.269332 1.631164 1.554370 35 1 0 2.596298 -0.104765 1.701117 36 1 0 3.795110 1.070422 2.276659 37 35 0 -1.626239 -2.718667 0.134464 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4210627 0.2527603 0.1671949 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.9409721800 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001308 -0.000138 0.000036 Ang= 0.15 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21837612. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 944. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1848 944. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 944. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1997 1970. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -3080.64496525 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0068 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 0.000003605 -0.000000734 -0.000006235 2 6 0.000006673 -0.000004400 -0.000003901 3 6 0.000001878 -0.000004127 -0.000003878 4 1 0.000004986 -0.000001064 -0.000004177 5 1 0.000007671 0.000002433 -0.000002957 6 1 0.000003965 -0.000009468 0.000002136 7 6 0.000002869 0.000000298 0.000002094 8 1 -0.000002201 -0.000006510 -0.000004557 9 6 0.000004827 0.000002372 -0.000001686 10 1 0.000005288 -0.000001549 -0.000001875 11 1 0.000000708 -0.000002390 -0.000002874 12 6 0.000002799 0.000002327 -0.000001122 13 1 -0.000003828 -0.000009338 0.000002677 14 6 0.000002201 -0.000000004 -0.000000655 15 1 0.000003984 -0.000001015 0.000000373 16 1 0.000000026 -0.000001647 -0.000002739 17 1 0.000001597 0.000001991 -0.000000359 18 1 0.000011393 -0.000010249 -0.000003078 19 1 0.000009680 -0.000005290 0.000000594 20 1 0.000004046 0.000005017 -0.000001486 21 1 0.000008419 0.000003948 -0.000008699 22 1 0.000002012 0.000002979 -0.000005112 23 8 -0.000015568 0.000002955 -0.000012828 24 6 -0.000003082 0.000007317 0.000008386 25 6 0.000006442 -0.000003250 0.000003512 26 1 -0.000008146 0.000002123 0.000005535 27 1 0.000000027 0.000004432 0.000004705 28 1 0.000004967 0.000015713 -0.000008147 29 6 -0.000013790 0.000002443 0.000005813 30 1 -0.000011996 0.000008028 0.000006462 31 1 -0.000011958 0.000005749 0.000007212 32 1 -0.000015435 0.000012718 0.000006345 33 6 -0.000008196 -0.000000228 0.000006513 34 1 -0.000004810 -0.000002338 0.000013816 35 1 -0.000005434 -0.000004987 -0.000001781 36 1 -0.000008561 -0.000003612 0.000009253 37 35 0.000012938 -0.000010642 -0.000007280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015713 RMS 0.000006342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051608 RMS 0.000009884 Search for a saddle point. Step number 89 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 27 29 30 31 32 34 36 37 38 40 41 42 43 44 46 47 48 50 52 53 56 57 58 59 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 78 79 80 81 82 83 84 85 86 87 88 89 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03853 0.00097 0.00207 0.00237 0.00284 Eigenvalues --- 0.00313 0.00348 0.00397 0.00448 0.00600 Eigenvalues --- 0.01024 0.01326 0.01421 0.01707 0.02659 Eigenvalues --- 0.02924 0.03311 0.03735 0.03751 0.04024 Eigenvalues --- 0.04185 0.04263 0.04343 0.04368 0.04512 Eigenvalues --- 0.04543 0.04570 0.04611 0.04729 0.04736 Eigenvalues --- 0.04782 0.04906 0.04914 0.04939 0.05004 Eigenvalues --- 0.05423 0.05822 0.06008 0.06584 0.06814 Eigenvalues --- 0.07066 0.07110 0.07368 0.08118 0.08442 Eigenvalues --- 0.08868 0.09723 0.10021 0.10356 0.11075 Eigenvalues --- 0.11607 0.11878 0.11963 0.12136 0.12467 Eigenvalues --- 0.12694 0.12822 0.13193 0.13740 0.13811 Eigenvalues --- 0.13996 0.14441 0.14762 0.14828 0.15178 Eigenvalues --- 0.17044 0.17871 0.18059 0.19570 0.20332 Eigenvalues --- 0.22668 0.24198 0.24593 0.24993 0.26195 Eigenvalues --- 0.27554 0.31634 0.32629 0.32754 0.32849 Eigenvalues --- 0.33033 0.33061 0.33106 0.33208 0.33349 Eigenvalues --- 0.33508 0.33752 0.33980 0.34031 0.34158 Eigenvalues --- 0.34216 0.34240 0.34335 0.34361 0.34683 Eigenvalues --- 0.34807 0.34818 0.35200 0.35242 0.35425 Eigenvalues --- 0.35497 0.36409 0.39035 0.39502 0.40780 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71790 0.44443 0.39562 0.12308 -0.11582 A44 D26 D22 D8 D2 1 -0.08666 0.07951 -0.07920 0.07197 0.06981 RFO step: Lambda0=2.036194477D-11 Lambda=-9.61661639D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00548316 RMS(Int)= 0.00001404 Iteration 2 RMS(Cart)= 0.00001730 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85757 -0.00000 0.00000 0.00004 0.00004 2.85761 R2 2.89361 -0.00001 0.00000 -0.00000 -0.00000 2.89361 R3 2.08356 0.00000 0.00000 -0.00002 -0.00002 2.08354 R4 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 R5 2.72276 -0.00000 0.00000 0.00000 0.00000 2.72277 R6 2.05780 0.00000 0.00000 -0.00000 -0.00000 2.05780 R7 4.44299 -0.00000 0.00000 -0.00002 -0.00002 4.44297 R8 2.06649 -0.00000 0.00000 -0.00001 -0.00001 2.06648 R9 2.07135 -0.00000 0.00000 -0.00000 -0.00000 2.07135 R10 2.40288 0.00001 0.00000 0.00013 0.00013 2.40301 R11 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 R12 2.89845 0.00000 0.00000 -0.00000 -0.00000 2.89845 R13 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 R14 2.07944 0.00000 0.00000 0.00001 0.00001 2.07945 R15 2.07967 0.00000 0.00000 -0.00000 -0.00000 2.07967 R16 2.89908 -0.00000 0.00000 -0.00001 -0.00001 2.89907 R17 2.07772 -0.00000 0.00000 -0.00001 -0.00001 2.07771 R18 2.89556 0.00000 0.00000 -0.00000 -0.00000 2.89555 R19 2.07752 -0.00000 0.00000 0.00001 0.00001 2.07752 R20 2.07346 0.00000 0.00000 0.00001 0.00001 2.07347 R21 2.07346 0.00000 0.00000 -0.00000 -0.00000 2.07345 R22 2.07180 -0.00000 0.00000 -0.00000 -0.00000 2.07180 R23 5.43349 0.00001 0.00000 -0.00132 -0.00132 5.43217 R24 2.68420 0.00000 0.00000 -0.00005 -0.00005 2.68415 R25 2.62167 0.00001 0.00000 0.00006 0.00006 2.62173 R26 2.93318 0.00001 0.00000 0.00003 0.00003 2.93320 R27 2.92747 -0.00001 0.00000 -0.00002 -0.00002 2.92745 R28 2.93343 0.00000 0.00000 -0.00000 -0.00000 2.93343 R29 2.07804 0.00000 0.00000 -0.00001 -0.00001 2.07803 R30 2.07383 -0.00000 0.00000 0.00001 0.00001 2.07384 R31 2.07401 0.00001 0.00000 0.00001 0.00001 2.07402 R32 2.07407 -0.00000 0.00000 0.00001 0.00001 2.07408 R33 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 R34 2.07365 -0.00001 0.00000 -0.00002 -0.00002 2.07364 R35 2.07393 -0.00001 0.00000 -0.00001 -0.00001 2.07392 R36 2.07329 -0.00000 0.00000 -0.00002 -0.00002 2.07327 R37 2.07773 0.00000 0.00000 0.00000 0.00000 2.07774 A1 2.03147 0.00001 0.00000 -0.00010 -0.00010 2.03137 A2 1.80899 0.00000 0.00000 -0.00004 -0.00004 1.80895 A3 1.91229 -0.00001 0.00000 0.00002 0.00002 1.91231 A4 1.91351 -0.00000 0.00000 -0.00002 -0.00002 1.91349 A5 1.93146 -0.00000 0.00000 0.00006 0.00006 1.93152 A6 1.85467 0.00000 0.00000 0.00009 0.00009 1.85475 A7 2.04948 -0.00003 0.00000 -0.00006 -0.00006 2.04942 A8 1.98612 0.00001 0.00000 0.00004 0.00004 1.98617 A9 1.81693 -0.00000 0.00000 -0.00006 -0.00006 1.81687 A10 2.00772 0.00001 0.00000 -0.00002 -0.00002 2.00770 A11 1.93656 0.00002 0.00000 0.00014 0.00014 1.93670 A12 1.60117 -0.00001 0.00000 -0.00002 -0.00002 1.60114 A13 1.99822 0.00003 0.00000 0.00004 0.00004 1.99826 A14 1.99012 -0.00002 0.00000 0.00004 0.00004 1.99016 A15 1.81220 -0.00002 0.00000 -0.00035 -0.00035 1.81185 A16 1.93367 -0.00001 0.00000 0.00001 0.00001 1.93368 A17 1.90098 -0.00000 0.00000 0.00016 0.00016 1.90113 A18 1.81263 0.00001 0.00000 0.00009 0.00009 1.81272 A19 1.90370 0.00001 0.00000 0.00002 0.00002 1.90372 A20 1.97158 -0.00002 0.00000 -0.00007 -0.00007 1.97151 A21 1.90349 0.00000 0.00000 -0.00006 -0.00006 1.90343 A22 1.90590 0.00001 0.00000 -0.00001 -0.00001 1.90589 A23 1.85771 -0.00000 0.00000 0.00014 0.00015 1.85786 A24 1.91794 0.00001 0.00000 -0.00002 -0.00002 1.91792 A25 1.91143 -0.00000 0.00000 0.00003 0.00003 1.91146 A26 1.90762 -0.00001 0.00000 -0.00008 -0.00008 1.90755 A27 1.97920 0.00002 0.00000 0.00004 0.00004 1.97924 A28 1.85041 0.00000 0.00000 0.00003 0.00003 1.85043 A29 1.90582 -0.00001 0.00000 -0.00004 -0.00004 1.90579 A30 1.90492 -0.00001 0.00000 0.00001 0.00001 1.90494 A31 1.90553 0.00000 0.00000 0.00001 0.00001 1.90554 A32 1.97690 -0.00001 0.00000 -0.00002 -0.00002 1.97687 A33 1.90540 0.00000 0.00000 -0.00001 -0.00001 1.90539 A34 1.90994 0.00000 0.00000 0.00004 0.00004 1.90997 A35 1.85106 -0.00000 0.00000 0.00003 0.00003 1.85109 A36 1.91077 0.00000 0.00000 -0.00004 -0.00004 1.91074 A37 1.93964 0.00000 0.00000 -0.00003 -0.00003 1.93962 A38 1.93969 -0.00000 0.00000 0.00001 0.00001 1.93970 A39 1.94561 0.00000 0.00000 0.00001 0.00001 1.94562 A40 1.87645 -0.00000 0.00000 0.00000 0.00000 1.87645 A41 1.87975 -0.00000 0.00000 -0.00000 -0.00000 1.87975 A42 1.87966 -0.00000 0.00000 0.00001 0.00001 1.87967 A43 1.97809 -0.00000 0.00000 0.00164 0.00164 1.97973 A44 1.98216 -0.00001 0.00000 -0.00011 -0.00011 1.98205 A45 1.93677 -0.00000 0.00000 0.00000 0.00000 1.93677 A46 1.89402 0.00000 0.00000 0.00000 0.00000 1.89402 A47 1.95095 -0.00000 0.00000 -0.00002 -0.00002 1.95094 A48 1.89437 -0.00001 0.00000 -0.00005 -0.00005 1.89432 A49 1.89654 0.00001 0.00000 0.00006 0.00006 1.89660 A50 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88985 A51 1.97446 -0.00000 0.00000 -0.00000 -0.00000 1.97446 A52 1.92294 0.00001 0.00000 0.00008 0.00008 1.92302 A53 1.91306 -0.00001 0.00000 -0.00005 -0.00005 1.91301 A54 1.88309 -0.00000 0.00000 -0.00002 -0.00002 1.88307 A55 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A56 1.87852 0.00000 0.00000 -0.00000 -0.00000 1.87852 A57 1.91607 -0.00000 0.00000 0.00012 0.00012 1.91618 A58 1.97052 0.00000 0.00000 -0.00001 -0.00001 1.97051 A59 1.91749 -0.00000 0.00000 -0.00012 -0.00012 1.91737 A60 1.88925 0.00000 0.00000 0.00000 0.00000 1.88925 A61 1.87877 0.00000 0.00000 -0.00001 -0.00001 1.87877 A62 1.88923 -0.00000 0.00000 0.00002 0.00002 1.88925 A63 1.91436 0.00000 0.00000 0.00009 0.00009 1.91445 A64 1.92814 0.00000 0.00000 -0.00001 -0.00001 1.92813 A65 1.96992 -0.00000 0.00000 -0.00005 -0.00005 1.96987 A66 1.88040 -0.00000 0.00000 -0.00001 -0.00001 1.88039 A67 1.88715 -0.00000 0.00000 -0.00002 -0.00002 1.88713 A68 1.88118 -0.00000 0.00000 0.00000 0.00000 1.88119 A69 1.13849 0.00000 0.00000 -0.00066 -0.00066 1.13783 A70 3.07613 -0.00005 0.00000 -0.00091 -0.00091 3.07522 A71 3.30528 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-3.14020 0.00001 0.00000 -0.00020 -0.00020 -3.14040 D20 -0.88773 0.00001 0.00000 -0.00010 -0.00010 -0.88783 D21 1.07262 0.00001 0.00000 -0.00018 -0.00018 1.07244 D22 0.73304 0.00001 0.00000 -0.00017 -0.00017 0.73287 D23 2.98551 0.00001 0.00000 -0.00008 -0.00008 2.98543 D24 -1.33733 0.00001 0.00000 -0.00016 -0.00016 -1.33748 D25 -1.05420 -0.00000 0.00000 -0.00021 -0.00021 -1.05442 D26 1.19827 0.00000 0.00000 -0.00012 -0.00012 1.19815 D27 -3.12457 -0.00000 0.00000 -0.00020 -0.00020 -3.12477 D28 -0.52724 0.00000 0.00000 -0.00217 -0.00217 -0.52942 D29 -2.74754 0.00003 0.00000 -0.00214 -0.00214 -2.74968 D30 1.48124 0.00001 0.00000 -0.00214 -0.00214 1.47910 D31 1.63097 0.00004 0.00000 0.00241 0.00241 1.63338 D32 -0.54260 0.00004 0.00000 0.00277 0.00277 -0.53983 D33 -2.59826 0.00002 0.00000 0.00233 0.00233 -2.59593 D34 -1.00093 0.00000 0.00000 0.00299 0.00299 -0.99794 D35 1.01919 0.00000 0.00000 0.00300 0.00299 1.02218 D36 -3.13444 -0.00000 0.00000 0.00298 0.00298 -3.13145 D37 1.12068 0.00000 0.00000 0.00296 0.00296 1.12364 D38 3.14080 -0.00000 0.00000 0.00297 0.00297 -3.13942 D39 -1.01283 -0.00000 0.00000 0.00296 0.00296 -1.00987 D40 -3.13091 0.00001 0.00000 0.00312 0.00313 -3.12778 D41 -1.11079 0.00001 0.00000 0.00313 0.00313 -1.10766 D42 1.01877 0.00001 0.00000 0.00312 0.00312 1.02189 D43 0.41226 -0.00001 0.00000 -0.00508 -0.00508 0.40717 D44 -1.63928 -0.00001 0.00000 -0.00516 -0.00516 -1.64444 D45 2.58224 -0.00002 0.00000 -0.00522 -0.00522 2.57702 D46 1.01458 0.00000 0.00000 0.00055 0.00055 1.01513 D47 -3.13570 0.00000 0.00000 0.00059 0.00059 -3.13511 D48 -1.00181 0.00000 0.00000 0.00052 0.00052 -1.00129 D49 -1.12204 -0.00000 0.00000 0.00051 0.00051 -1.12153 D50 1.01087 -0.00000 0.00000 0.00054 0.00054 1.01141 D51 -3.13843 -0.00000 0.00000 0.00048 0.00048 -3.13795 D52 -3.13754 0.00000 0.00000 0.00049 0.00049 -3.13705 D53 -1.00463 0.00000 0.00000 0.00053 0.00053 -1.00411 D54 1.12925 -0.00000 0.00000 0.00046 0.00046 1.12971 D55 -1.04360 0.00000 0.00000 0.00225 0.00225 -1.04135 D56 1.04539 0.00000 0.00000 0.00224 0.00224 1.04763 D57 -3.14074 0.00000 0.00000 0.00227 0.00227 -3.13847 D58 1.08685 0.00000 0.00000 0.00227 0.00227 1.08913 D59 -3.10734 0.00000 0.00000 0.00226 0.00226 -3.10508 D60 -1.01028 0.00000 0.00000 0.00229 0.00229 -1.00799 D61 3.10870 0.00001 0.00000 0.00230 0.00230 3.11100 D62 -1.08550 0.00000 0.00000 0.00229 0.00229 -1.08321 D63 1.01156 0.00000 0.00000 0.00232 0.00232 1.01388 D64 0.08038 0.00000 0.00000 0.00481 0.00481 0.08519 D65 1.15433 0.00004 0.00000 0.00202 0.00202 1.15635 D66 -3.04887 0.00003 0.00000 0.00196 0.00196 -3.04691 D67 -0.96590 0.00003 0.00000 0.00195 0.00195 -0.96394 D68 3.08099 -0.00000 0.00000 -0.00058 -0.00058 3.08041 D69 -1.09285 -0.00000 0.00000 -0.00056 -0.00056 -1.09341 D70 0.97119 0.00000 0.00000 -0.00054 -0.00054 0.97065 D71 1.00121 -0.00000 0.00000 -0.00055 -0.00055 1.00066 D72 3.11056 0.00000 0.00000 -0.00053 -0.00053 3.11003 D73 -1.10858 0.00001 0.00000 -0.00051 -0.00051 -1.10910 D74 -1.05036 0.00000 0.00000 -0.00056 -0.00056 -1.05092 D75 1.05898 0.00000 0.00000 -0.00054 -0.00054 1.05845 D76 3.12303 0.00001 0.00000 -0.00052 -0.00052 3.12251 D77 1.03587 0.00000 0.00000 0.00169 0.00169 1.03757 D78 -3.13765 0.00000 0.00000 0.00177 0.00177 -3.13588 D79 -1.02702 0.00000 0.00000 0.00171 0.00171 -1.02531 D80 -3.14088 -0.00000 0.00000 0.00167 0.00167 -3.13921 D81 -1.03122 -0.00000 0.00000 0.00175 0.00175 -1.02947 D82 1.07942 -0.00000 0.00000 0.00168 0.00168 1.08110 D83 -1.08503 0.00000 0.00000 0.00171 0.00171 -1.08332 D84 1.02463 0.00000 0.00000 0.00179 0.00179 1.02642 D85 3.13526 0.00000 0.00000 0.00173 0.00173 3.13699 D86 -0.99035 -0.00000 0.00000 -0.00081 -0.00081 -0.99116 D87 1.07995 -0.00000 0.00000 -0.00078 -0.00078 1.07917 D88 -3.09574 -0.00000 0.00000 -0.00081 -0.00081 -3.09655 D89 -3.13365 -0.00000 0.00000 -0.00084 -0.00084 -3.13449 D90 -1.06335 -0.00001 0.00000 -0.00081 -0.00081 -1.06416 D91 1.04415 -0.00000 0.00000 -0.00085 -0.00085 1.04330 D92 1.09508 0.00000 0.00000 -0.00082 -0.00082 1.09427 D93 -3.11780 0.00000 0.00000 -0.00079 -0.00079 -3.11859 D94 -1.01030 0.00000 0.00000 -0.00082 -0.00082 -1.01112 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.020259 0.001800 NO RMS Displacement 0.005482 0.001200 NO Predicted change in Energy=-4.808307D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051419 -0.307059 0.197948 2 6 0 0.175639 -0.098405 1.690506 3 6 0 1.494188 0.141436 2.219549 4 1 0 1.528778 0.284472 3.303136 5 1 0 2.243576 -0.591779 1.899751 6 1 0 -0.611066 0.524007 2.114165 7 6 0 -1.371489 -0.395688 -0.360756 8 1 0 -1.934525 0.498846 -0.054406 9 6 0 -1.407640 -0.515449 -1.889438 10 1 0 -0.882206 0.341120 -2.337860 11 1 0 -0.846844 -1.410880 -2.197399 12 6 0 -2.829207 -0.590730 -2.461281 13 1 0 -3.388563 0.305869 -2.157830 14 6 0 -2.861516 -0.719395 -3.987788 15 1 0 -2.370076 0.136405 -4.467382 16 1 0 -2.341777 -1.627023 -4.319428 17 1 0 -3.889855 -0.767583 -4.364855 18 1 0 -3.355037 -1.444374 -2.010251 19 1 0 -1.881485 -1.254019 0.092862 20 1 0 0.563847 0.569986 -0.230828 21 1 0 0.640373 -1.183943 -0.100981 22 1 0 1.858769 1.218089 1.649539 23 8 0 2.334388 2.278321 0.832715 24 6 0 2.130596 3.535916 1.381977 25 6 0 2.980606 3.725266 2.666854 26 1 0 2.893006 4.733033 3.098082 27 1 0 2.673844 3.002587 3.433653 28 1 0 4.038190 3.539879 2.439453 29 6 0 2.562458 4.601952 0.344241 30 1 0 1.971327 4.488048 -0.573486 31 1 0 2.435627 5.631109 0.709927 32 1 0 3.617833 4.458841 0.080013 33 6 0 0.637862 3.775711 1.733948 34 1 0 0.019928 3.638735 0.837377 35 1 0 0.300028 3.052332 2.486465 36 1 0 0.448723 4.784234 2.128904 37 35 0 -0.763114 -2.042934 2.620722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512183 0.000000 3 C 2.523806 1.440826 0.000000 4 H 3.489225 2.139662 1.093534 0.000000 5 H 2.789758 2.136250 1.096111 1.802288 0.000000 6 H 2.191220 1.088940 2.142326 2.459667 3.072448 7 C 1.531233 2.586438 3.893402 4.722105 4.268142 8 H 2.158041 2.802538 4.129732 4.828407 4.739696 9 C 2.555281 3.936585 5.073054 6.018742 5.262619 10 H 2.778870 4.188073 5.143647 6.134892 5.347725 11 H 2.786213 4.228932 5.234457 6.226852 5.196947 12 C 3.930646 5.148672 6.413889 7.279184 6.689673 13 H 4.214125 5.260862 6.559706 7.348663 6.999338 14 C 5.116209 6.469387 7.631790 8.569714 7.793675 15 H 5.274998 6.667487 7.723186 8.695052 7.896608 16 H 5.279809 6.692785 7.784619 8.760051 7.795857 17 H 6.046892 7.324168 8.553865 9.448094 8.768989 18 H 4.215871 5.288942 6.627291 7.421094 6.881824 19 H 2.154970 2.849504 4.226731 4.929777 4.551872 20 H 1.102560 2.070985 2.655850 3.674441 2.951365 21 H 1.097793 2.145646 2.805439 3.812285 2.631320 22 H 2.774834 2.137231 1.271618 1.927412 1.867165 23 O 3.507003 3.323376 2.682448 3.275274 3.063379 24 C 4.526959 4.138277 3.553735 3.824254 4.161577 25 C 5.561949 4.841647 3.905554 3.788366 4.446182 26 H 6.472087 5.719103 4.879679 4.657559 5.496488 27 H 5.319836 4.346923 3.324428 2.952348 3.931597 28 H 5.976422 5.358855 4.250849 4.200091 4.536796 29 C 5.515896 5.440835 4.955218 5.335184 5.431035 30 H 5.222471 5.420858 5.188616 5.735338 5.656471 31 H 6.419378 6.236699 5.770769 6.011126 6.338525 32 H 5.953740 5.933875 5.265688 5.672568 5.541551 33 C 4.401388 3.901834 3.765243 3.929991 4.656262 34 H 3.997393 3.836442 4.039176 4.428056 4.895968 35 H 4.072423 3.252102 3.157622 3.136531 4.171470 36 H 5.459643 4.909880 4.759914 4.774222 5.672347 37 Br 3.089751 2.351118 3.166674 3.336956 3.415528 6 7 8 9 10 6 H 0.000000 7 C 2.747602 0.000000 8 H 2.540645 1.100478 0.000000 9 C 4.212344 1.533792 2.161884 0.000000 10 H 4.464022 2.165924 2.519209 1.100397 0.000000 11 H 4.731698 2.163128 3.069612 1.100513 1.757977 12 C 5.205525 2.564213 2.789386 1.534120 2.162033 13 H 5.100198 2.791101 2.564344 2.161170 2.513062 14 C 6.621511 3.934505 4.220772 2.560941 2.786507 15 H 6.823570 4.259657 4.449204 2.827895 2.605864 16 H 7.000958 4.257784 4.782843 2.830735 3.151277 17 H 7.375389 4.744816 4.899707 3.514634 3.792609 18 H 5.330545 2.784787 3.101497 2.160984 3.067606 19 H 2.976744 1.096630 1.759841 2.167840 3.074320 20 H 2.623267 2.166780 2.505603 2.795696 2.565742 21 H 3.064321 2.176331 3.076369 2.799968 3.106074 22 H 2.607242 4.132811 4.220167 5.118490 4.917455 23 O 3.659977 4.723159 4.709261 5.405372 4.914446 24 C 4.138164 5.546101 5.273727 6.295620 5.755075 25 C 4.842894 6.714865 6.478700 7.615784 7.170838 26 H 5.564396 7.513538 7.153431 8.421251 7.942959 27 H 4.321463 6.504655 6.298598 7.574325 7.282806 28 H 5.551295 7.252206 7.151261 8.052456 7.567370 29 C 5.462007 6.399170 6.100594 6.851189 6.100333 30 H 5.441125 5.922039 5.607036 6.179331 5.334105 31 H 6.110377 7.208522 6.783993 7.701142 6.948454 32 H 6.124074 6.975247 6.821166 7.340142 6.561409 33 C 3.503992 5.081914 4.533567 5.977212 5.539553 34 H 3.424890 4.432622 3.804479 5.170176 4.665859 35 H 2.713139 4.773833 4.239050 5.898621 5.658840 36 H 4.390091 6.028530 5.367612 6.905056 6.439302 37 Br 2.620860 3.460167 3.871584 4.805224 5.503221 11 12 13 14 15 11 H 0.000000 12 C 2.161491 0.000000 13 H 3.067431 1.099478 0.000000 14 C 2.782543 1.532261 2.162798 0.000000 15 H 3.141202 2.182652 2.529835 1.097231 0.000000 16 H 2.604717 2.182705 3.082911 1.097225 1.769850 17 H 3.790991 2.186286 2.504906 1.096350 1.771280 18 H 2.515388 1.099378 1.756774 2.163287 3.083261 19 H 2.518012 2.803886 3.125725 4.230602 4.792476 20 H 3.127503 4.223150 4.405070 5.245032 5.171487 21 H 2.580365 4.238030 4.762614 5.252266 5.465490 22 H 5.388019 6.492132 6.546960 7.603577 7.514644 23 O 5.736901 6.763474 6.751748 7.695516 7.403432 24 C 6.793222 7.509959 7.309210 8.477218 8.125745 25 C 8.043029 8.870147 8.691154 9.908060 9.612858 26 H 8.931755 9.591281 9.310343 10.632640 10.298799 27 H 7.973875 8.828688 8.676966 9.978534 9.802167 28 H 8.359065 9.393629 9.313994 10.346825 10.017678 29 C 7.364606 7.994057 7.754440 8.746582 8.211134 30 H 6.736210 7.238983 6.980629 7.882340 7.276469 31 H 8.295587 8.745646 8.396630 9.510897 8.949362 32 H 7.718391 8.574419 8.446579 9.238133 8.672791 33 C 6.675370 6.977558 6.587703 8.074025 7.794147 34 H 5.954810 6.073474 5.630015 7.111837 6.791090 35 H 6.570705 6.895230 6.535919 8.132481 7.999255 36 H 7.666474 7.791332 7.290857 8.869133 8.547451 37 Br 4.860123 5.674892 5.936702 7.058857 7.587692 16 17 18 19 20 16 H 0.000000 17 H 1.771227 0.000000 18 H 2.528311 2.507635 0.000000 19 H 4.451888 4.913391 2.575010 0.000000 20 H 5.475961 6.222116 4.752014 3.067803 0.000000 21 H 5.185059 6.235138 4.435813 2.530267 1.760393 22 H 7.833761 8.553508 6.904096 4.745951 2.373318 23 O 7.978898 8.662186 7.369564 5.549630 2.680364 24 C 8.897420 9.369739 8.148783 6.379819 3.721906 25 C 10.285081 10.808971 9.420236 7.420151 4.918646 26 H 11.084796 11.487358 10.163339 8.226293 5.817008 27 H 10.329570 10.867983 9.260613 7.073231 4.878326 28 H 10.634065 11.300740 9.965061 7.970602 5.293555 29 C 9.197905 9.624959 8.781710 7.355557 4.536728 30 H 8.368335 8.737825 8.101115 6.946907 4.177275 31 H 10.039845 10.329976 9.539057 8.150044 5.477550 32 H 9.586958 10.170434 9.372196 7.929655 4.954457 33 C 8.643561 8.850827 7.563832 5.859902 3.760651 34 H 7.739412 7.859087 6.733303 5.301765 3.294561 35 H 8.671544 8.893113 7.334870 5.388228 3.689896 36 H 9.511681 9.582005 8.390277 6.784971 4.831301 37 Br 7.129576 7.758951 5.340623 2.874581 4.088951 21 22 23 24 25 21 H 0.000000 22 H 3.212252 0.000000 23 O 3.965949 1.420390 0.000000 24 C 5.166914 2.349000 1.387359 0.000000 25 C 6.102289 2.929059 2.423904 1.552185 0.000000 26 H 7.093586 3.939893 3.386673 2.226965 1.099648 27 H 5.844286 2.651763 2.721153 2.188363 1.097428 28 H 6.349288 3.280937 2.660090 2.181097 1.097526 29 C 6.113036 3.694524 2.385347 1.549140 2.517530 30 H 5.845184 3.955647 2.644259 2.180770 3.478546 31 H 7.094043 4.548668 3.356563 2.221380 2.785462 32 H 6.382714 4.007517 2.639783 2.181462 2.763320 33 C 5.288207 2.835342 2.435693 1.552302 2.522163 34 H 4.952140 3.146501 2.684674 2.182219 3.481392 35 H 4.975614 2.548444 2.733607 2.191969 2.769635 36 H 6.374029 3.864635 3.393440 2.223711 2.796647 37 Br 3.180457 4.295548 5.609344 6.405593 6.876750 26 27 28 29 30 26 H 0.000000 27 H 1.776255 0.000000 28 H 1.780128 1.771597 0.000000 29 C 2.776704 3.480638 2.774112 0.000000 30 H 3.793405 4.330968 3.774752 1.097558 0.000000 31 H 2.592107 3.792697 3.151621 1.099535 1.780257 32 H 3.115975 3.776068 2.566739 1.097321 1.771694 33 C 2.804104 2.762596 3.480745 2.513570 2.758588 34 H 3.816131 3.766776 4.326991 2.763228 2.553395 35 H 3.149978 2.556294 3.770115 3.479804 3.770653 36 H 2.629913 3.134932 3.811710 2.772386 3.115920 37 Br 7.714195 6.158800 7.365676 7.771506 7.767487 31 32 33 34 35 31 H 0.000000 32 H 1.780061 0.000000 33 C 2.779044 3.475975 0.000000 34 H 3.133911 3.767107 1.097472 0.000000 35 H 3.790378 4.333257 1.097128 1.772517 0.000000 36 H 2.584275 3.787756 1.099492 1.778785 1.774667 37 Br 8.530769 8.241419 6.050267 6.006233 5.206730 36 37 36 H 0.000000 37 Br 6.951306 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.741483 0.146407 -0.612037 2 6 0 0.004612 -1.032538 -0.028833 3 6 0 1.163523 -1.503824 -0.743533 4 1 0 1.665307 -2.358020 -0.280522 5 1 0 0.986289 -1.687621 -1.809490 6 1 0 0.116562 -0.989903 1.053497 7 6 0 -1.866704 0.731651 0.245891 8 1 0 -1.465828 0.989221 1.237862 9 6 0 -2.508508 1.977308 -0.377763 10 1 0 -1.735532 2.740719 -0.552647 11 1 0 -2.911949 1.720896 -1.369033 12 6 0 -3.628005 2.580434 0.480427 13 1 0 -3.224432 2.841131 1.469375 14 6 0 -4.273046 3.819265 -0.149685 15 1 0 -3.532225 4.612540 -0.310355 16 1 0 -4.718460 3.581251 -1.123779 17 1 0 -5.065614 4.227571 0.488363 18 1 0 -4.398228 1.816339 0.658045 19 1 0 -2.629713 -0.038766 0.409820 20 1 0 0.045015 0.904959 -0.759210 21 1 0 -1.111412 -0.111270 -1.612989 22 1 0 1.952655 -0.506738 -0.733406 23 8 0 2.711434 0.680279 -0.914385 24 6 0 3.674511 0.877554 0.064559 25 6 0 4.776363 -0.212981 -0.012461 26 1 0 5.591118 -0.055505 0.709066 27 1 0 4.343223 -1.202995 0.178874 28 1 0 5.209122 -0.228720 -1.020943 29 6 0 4.333520 2.260585 -0.165151 30 1 0 3.571449 3.048686 -0.112432 31 1 0 5.116685 2.489126 0.572005 32 1 0 4.782147 2.298104 -1.165871 33 6 0 3.058965 0.862152 1.489517 34 1 0 2.271542 1.623325 1.560414 35 1 0 2.601404 -0.112676 1.699372 36 1 0 3.799722 1.061949 2.277071 37 35 0 -1.626080 -2.718340 0.134469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4212025 0.2527059 0.1671998 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.9481416235 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000128 -0.000118 -0.000122 Ang= -0.02 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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= 21756747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 445. Iteration 1 A*A^-1 deviation from orthogonality is 4.71D-15 for 1724 923. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1996 1968. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -3080.64496498 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0068 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 0.000006437 0.000008119 -0.000001463 2 6 0.000003564 0.000000155 -0.000007590 3 6 0.000012254 0.000002837 -0.000002712 4 1 0.000004404 -0.000000753 -0.000002004 5 1 0.000007161 0.000002083 -0.000005879 6 1 0.000004055 -0.000004959 -0.000000300 7 6 0.000011216 -0.000006515 -0.000004933 8 1 0.000002813 -0.000008510 0.000008194 9 6 0.000001783 -0.000000098 -0.000001888 10 1 -0.000001393 0.000002239 -0.000000985 11 1 0.000008543 0.000003693 -0.000004338 12 6 0.000003304 -0.000007029 -0.000000619 13 1 0.000002187 -0.000005779 0.000002302 14 6 0.000001564 -0.000000753 -0.000001832 15 1 -0.000004200 0.000002683 0.000000119 16 1 0.000006693 0.000002912 -0.000003844 17 1 0.000001845 -0.000006415 -0.000000003 18 1 0.000003237 -0.000004677 -0.000002147 19 1 0.000003072 -0.000007839 -0.000009243 20 1 -0.000001475 -0.000002176 -0.000003829 21 1 0.000004515 -0.000001748 0.000000013 22 1 -0.000008595 0.000000050 -0.000002134 23 8 0.000009283 0.000005044 0.000016595 24 6 -0.000013497 -0.000002395 -0.000007842 25 6 -0.000010548 0.000003716 -0.000001730 26 1 -0.000011945 0.000001614 0.000005868 27 1 -0.000000735 -0.000003608 -0.000003525 28 1 -0.000008022 0.000008283 0.000005089 29 6 -0.000006629 0.000007752 -0.000000770 30 1 -0.000005920 0.000001531 0.000002177 31 1 -0.000021140 0.000005825 0.000003262 32 1 -0.000004421 0.000015610 0.000007099 33 6 0.000002666 0.000005986 0.000014850 34 1 -0.000005253 -0.000003555 -0.000004372 35 1 -0.000002051 -0.000002712 0.000008304 36 1 -0.000009639 -0.000003205 0.000004377 37 35 0.000014868 -0.000007408 -0.000004269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021140 RMS 0.000006315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037802 RMS 0.000006991 Search for a saddle point. Step number 90 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 27 29 30 31 32 34 36 37 38 40 41 42 43 44 46 47 48 50 52 53 56 57 58 59 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 78 79 80 81 82 83 84 85 86 87 88 89 90 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03839 0.00083 0.00207 0.00258 0.00268 Eigenvalues --- 0.00330 0.00356 0.00411 0.00457 0.00583 Eigenvalues --- 0.00972 0.01328 0.01440 0.01728 0.02664 Eigenvalues --- 0.02921 0.03305 0.03748 0.03768 0.04023 Eigenvalues --- 0.04186 0.04264 0.04344 0.04368 0.04509 Eigenvalues --- 0.04544 0.04570 0.04611 0.04728 0.04737 Eigenvalues --- 0.04783 0.04906 0.04916 0.04940 0.05013 Eigenvalues --- 0.05424 0.05866 0.06010 0.06573 0.06814 Eigenvalues --- 0.07043 0.07110 0.07371 0.08112 0.08461 Eigenvalues --- 0.08862 0.09780 0.10014 0.10355 0.11081 Eigenvalues --- 0.11599 0.11889 0.11964 0.12155 0.12473 Eigenvalues --- 0.12712 0.12848 0.13191 0.13767 0.13818 Eigenvalues --- 0.13996 0.14431 0.14762 0.14830 0.15182 Eigenvalues --- 0.17044 0.17877 0.18082 0.19623 0.20360 Eigenvalues --- 0.22689 0.24192 0.24571 0.24993 0.26211 Eigenvalues --- 0.27556 0.31633 0.32632 0.32754 0.32850 Eigenvalues --- 0.33031 0.33060 0.33106 0.33204 0.33349 Eigenvalues --- 0.33513 0.33752 0.33984 0.34032 0.34165 Eigenvalues --- 0.34221 0.34240 0.34343 0.34365 0.34683 Eigenvalues --- 0.34807 0.34819 0.35201 0.35242 0.35426 Eigenvalues --- 0.35498 0.36409 0.39031 0.39502 0.40783 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71809 0.44369 0.39563 0.12233 -0.11579 A44 D22 D26 D8 A9 1 -0.08643 -0.07957 0.07846 0.07238 -0.06978 RFO step: Lambda0=2.806792680D-10 Lambda=-4.02992400D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00253458 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85761 0.00000 0.00000 -0.00004 -0.00004 2.85757 R2 2.89361 0.00000 0.00000 0.00000 0.00000 2.89361 R3 2.08354 -0.00000 0.00000 0.00002 0.00002 2.08355 R4 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 R5 2.72277 0.00001 0.00000 -0.00001 -0.00001 2.72275 R6 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R7 4.44297 0.00000 0.00000 0.00013 0.00013 4.44310 R8 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R9 2.07135 0.00000 0.00000 -0.00000 -0.00000 2.07135 R10 2.40301 -0.00001 0.00000 -0.00006 -0.00006 2.40295 R11 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 R12 2.89845 -0.00000 0.00000 0.00000 0.00000 2.89845 R13 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 R14 2.07945 -0.00000 0.00000 -0.00000 -0.00000 2.07944 R15 2.07967 -0.00000 0.00000 0.00000 0.00000 2.07967 R16 2.89907 0.00000 0.00000 0.00001 0.00001 2.89907 R17 2.07771 0.00000 0.00000 0.00000 0.00000 2.07772 R18 2.89555 0.00000 0.00000 0.00000 0.00000 2.89556 R19 2.07752 -0.00000 0.00000 -0.00000 -0.00000 2.07752 R20 2.07347 -0.00000 0.00000 -0.00000 -0.00000 2.07346 R21 2.07345 -0.00000 0.00000 0.00000 0.00000 2.07346 R22 2.07180 0.00000 0.00000 -0.00000 -0.00000 2.07180 R23 5.43217 -0.00000 0.00000 0.00089 0.00089 5.43306 R24 2.68415 -0.00000 0.00000 0.00001 0.00001 2.68416 R25 2.62173 -0.00001 0.00000 -0.00002 -0.00002 2.62171 R26 2.93320 -0.00001 0.00000 -0.00002 -0.00002 2.93319 R27 2.92745 0.00001 0.00000 0.00002 0.00002 2.92747 R28 2.93343 -0.00001 0.00000 -0.00000 -0.00000 2.93342 R29 2.07803 -0.00000 0.00000 0.00001 0.00001 2.07804 R30 2.07384 -0.00000 0.00000 -0.00001 -0.00001 2.07383 R31 2.07402 -0.00000 0.00000 -0.00001 -0.00001 2.07402 R32 2.07408 0.00000 0.00000 -0.00001 -0.00001 2.07407 R33 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 R34 2.07364 0.00000 0.00000 0.00001 0.00001 2.07365 R35 2.07392 0.00001 0.00000 0.00001 0.00001 2.07393 R36 2.07327 0.00000 0.00000 0.00001 0.00001 2.07328 R37 2.07774 -0.00000 0.00000 -0.00001 -0.00001 2.07773 A1 2.03137 -0.00000 0.00000 0.00009 0.00008 2.03145 A2 1.80895 0.00000 0.00000 -0.00001 -0.00001 1.80894 A3 1.91231 0.00000 0.00000 -0.00002 -0.00002 1.91229 A4 1.91349 0.00000 0.00000 0.00003 0.00003 1.91352 A5 1.93152 0.00000 0.00000 -0.00003 -0.00003 1.93148 A6 1.85475 0.00000 0.00000 -0.00006 -0.00006 1.85470 A7 2.04942 0.00002 0.00000 0.00004 0.00004 2.04946 A8 1.98617 -0.00001 0.00000 -0.00001 -0.00001 1.98616 A9 1.81687 -0.00000 0.00000 0.00004 0.00004 1.81690 A10 2.00770 -0.00001 0.00000 0.00001 0.00001 2.00772 A11 1.93670 -0.00001 0.00000 -0.00011 -0.00011 1.93659 A12 1.60114 0.00001 0.00000 0.00000 0.00000 1.60114 A13 1.99826 -0.00002 0.00000 -0.00003 -0.00003 1.99822 A14 1.99016 0.00001 0.00000 -0.00000 -0.00000 1.99016 A15 1.81185 0.00001 0.00000 0.00016 0.00016 1.81200 A16 1.93368 0.00000 0.00000 0.00000 0.00000 1.93368 A17 1.90113 0.00000 0.00000 -0.00006 -0.00006 1.90108 A18 1.81272 -0.00001 0.00000 -0.00006 -0.00006 1.81265 A19 1.90372 -0.00000 0.00000 -0.00001 -0.00001 1.90372 A20 1.97151 0.00001 0.00000 0.00002 0.00003 1.97154 A21 1.90343 -0.00000 0.00000 0.00006 0.00006 1.90349 A22 1.90589 -0.00001 0.00000 0.00002 0.00002 1.90592 A23 1.85786 0.00000 0.00000 -0.00010 -0.00010 1.85776 A24 1.91792 -0.00000 0.00000 -0.00001 -0.00001 1.91791 A25 1.91146 0.00000 0.00000 -0.00001 -0.00001 1.91146 A26 1.90755 0.00001 0.00000 0.00003 0.00003 1.90758 A27 1.97924 -0.00001 0.00000 -0.00001 -0.00001 1.97923 A28 1.85043 -0.00000 0.00000 -0.00002 -0.00002 1.85041 A29 1.90579 0.00000 0.00000 0.00002 0.00002 1.90581 A30 1.90494 0.00000 0.00000 -0.00001 -0.00001 1.90492 A31 1.90554 -0.00000 0.00000 0.00000 0.00000 1.90554 A32 1.97687 0.00001 0.00000 0.00001 0.00001 1.97688 A33 1.90539 -0.00000 0.00000 0.00001 0.00001 1.90540 A34 1.90997 -0.00000 0.00000 -0.00001 -0.00001 1.90996 A35 1.85109 0.00000 0.00000 -0.00002 -0.00002 1.85107 A36 1.91074 -0.00000 0.00000 0.00001 0.00001 1.91075 A37 1.93962 -0.00000 0.00000 0.00001 0.00001 1.93963 A38 1.93970 0.00000 0.00000 -0.00000 -0.00000 1.93970 A39 1.94562 -0.00000 0.00000 -0.00000 -0.00000 1.94561 A40 1.87645 0.00000 0.00000 -0.00000 -0.00000 1.87645 A41 1.87975 -0.00000 0.00000 0.00000 0.00000 1.87975 A42 1.87967 -0.00000 0.00000 -0.00001 -0.00001 1.87967 A43 1.97973 -0.00000 0.00000 -0.00104 -0.00104 1.97869 A44 1.98205 0.00002 0.00000 0.00009 0.00009 1.98214 A45 1.93677 0.00000 0.00000 -0.00004 -0.00004 1.93674 A46 1.89402 -0.00000 0.00000 0.00003 0.00003 1.89405 A47 1.95094 0.00000 0.00000 0.00006 0.00006 1.95100 A48 1.89432 0.00001 0.00000 0.00001 0.00001 1.89433 A49 1.89660 -0.00001 0.00000 -0.00005 -0.00005 1.89655 A50 1.88985 0.00000 0.00000 -0.00002 -0.00002 1.88983 A51 1.97446 -0.00000 0.00000 -0.00001 -0.00001 1.97445 A52 1.92302 -0.00001 0.00000 -0.00008 -0.00008 1.92294 A53 1.91301 0.00001 0.00000 0.00008 0.00008 1.91309 A54 1.88307 0.00000 0.00000 0.00002 0.00002 1.88309 A55 1.88895 -0.00000 0.00000 -0.00003 -0.00003 1.88892 A56 1.87852 -0.00000 0.00000 0.00002 0.00002 1.87854 A57 1.91618 -0.00000 0.00000 -0.00007 -0.00007 1.91611 A58 1.97051 -0.00000 0.00000 -0.00002 -0.00002 1.97049 A59 1.91737 0.00000 0.00000 0.00011 0.00011 1.91747 A60 1.88925 0.00000 0.00000 -0.00001 -0.00001 1.88924 A61 1.87877 -0.00000 0.00000 0.00003 0.00003 1.87879 A62 1.88925 -0.00000 0.00000 -0.00003 -0.00003 1.88921 A63 1.91445 -0.00001 0.00000 -0.00006 -0.00006 1.91439 A64 1.92813 0.00000 0.00000 0.00004 0.00004 1.92817 A65 1.96987 0.00000 0.00000 0.00000 0.00000 1.96987 A66 1.88039 0.00001 0.00000 0.00000 0.00000 1.88039 A67 1.88713 0.00000 0.00000 0.00002 0.00002 1.88715 A68 1.88119 -0.00000 0.00000 0.00000 0.00000 1.88119 A69 1.13783 -0.00000 0.00000 0.00042 0.00042 1.13824 A70 3.07522 0.00003 0.00000 0.00044 0.00044 3.07566 A71 3.30470 0.00004 0.00000 0.00030 0.00030 3.30500 D1 -3.02038 -0.00000 0.00000 -0.00082 -0.00082 -3.02120 D2 -0.60175 -0.00000 0.00000 -0.00076 -0.00076 -0.60251 D3 1.11452 0.00000 0.00000 -0.00074 -0.00074 1.11378 D4 -0.91851 -0.00000 0.00000 -0.00075 -0.00075 -0.91926 D5 1.50011 -0.00000 0.00000 -0.00068 -0.00068 1.49943 D6 -3.06680 0.00000 0.00000 -0.00066 -0.00066 -3.06747 D7 1.05536 -0.00000 0.00000 -0.00083 -0.00083 1.05453 D8 -2.80920 -0.00000 0.00000 -0.00076 -0.00076 -2.80996 D9 -1.09293 0.00000 0.00000 -0.00074 -0.00074 -1.09367 D10 0.95335 -0.00001 0.00000 -0.00266 -0.00266 0.95069 D11 3.07615 -0.00001 0.00000 -0.00262 -0.00262 3.07353 D12 -1.06907 -0.00000 0.00000 -0.00257 -0.00257 -1.07164 D13 -1.09165 -0.00000 0.00000 -0.00272 -0.00272 -1.09437 D14 1.03116 -0.00000 0.00000 -0.00268 -0.00268 1.02848 D15 -3.11407 -0.00000 0.00000 -0.00263 -0.00263 -3.11670 D16 -3.13201 -0.00001 0.00000 -0.00265 -0.00265 -3.13465 D17 -1.00920 -0.00001 0.00000 -0.00261 -0.00261 -1.01181 D18 1.12876 -0.00000 0.00000 -0.00256 -0.00256 1.12620 D19 -3.14040 -0.00001 0.00000 -0.00010 -0.00010 -3.14050 D20 -0.88783 -0.00001 0.00000 -0.00013 -0.00013 -0.88796 D21 1.07244 -0.00001 0.00000 -0.00012 -0.00012 1.07232 D22 0.73287 -0.00001 0.00000 -0.00016 -0.00016 0.73271 D23 2.98543 -0.00001 0.00000 -0.00019 -0.00019 2.98524 D24 -1.33748 -0.00001 0.00000 -0.00017 -0.00017 -1.33766 D25 -1.05442 -0.00000 0.00000 -0.00011 -0.00011 -1.05452 D26 1.19815 -0.00000 0.00000 -0.00014 -0.00014 1.19801 D27 -3.12477 -0.00000 0.00000 -0.00012 -0.00012 -3.12489 D28 -0.52942 -0.00000 0.00000 0.00140 0.00140 -0.52801 D29 -2.74968 -0.00002 0.00000 0.00139 0.00139 -2.74829 D30 1.47910 -0.00001 0.00000 0.00140 0.00140 1.48051 D31 1.63338 -0.00003 0.00000 -0.00109 -0.00109 1.63229 D32 -0.53983 -0.00002 0.00000 -0.00125 -0.00125 -0.54108 D33 -2.59593 -0.00002 0.00000 -0.00104 -0.00104 -2.59698 D34 -0.99794 -0.00000 0.00000 -0.00124 -0.00124 -0.99918 D35 1.02218 0.00000 0.00000 -0.00126 -0.00126 1.02093 D36 -3.13145 0.00000 0.00000 -0.00126 -0.00126 -3.13271 D37 1.12364 -0.00000 0.00000 -0.00122 -0.00122 1.12243 D38 -3.13942 0.00000 0.00000 -0.00123 -0.00123 -3.14065 D39 -1.00987 0.00000 0.00000 -0.00124 -0.00124 -1.01111 D40 -3.12778 -0.00001 0.00000 -0.00133 -0.00133 -3.12911 D41 -1.10766 -0.00001 0.00000 -0.00135 -0.00135 -1.10900 D42 1.02189 -0.00000 0.00000 -0.00135 -0.00135 1.02054 D43 0.40717 0.00000 0.00000 0.00323 0.00323 0.41040 D44 -1.64444 0.00001 0.00000 0.00326 0.00326 -1.64118 D45 2.57702 0.00002 0.00000 0.00330 0.00330 2.58032 D46 1.01513 -0.00000 0.00000 -0.00036 -0.00036 1.01477 D47 -3.13511 -0.00000 0.00000 -0.00036 -0.00036 -3.13547 D48 -1.00129 -0.00000 0.00000 -0.00034 -0.00034 -1.00163 D49 -1.12153 -0.00000 0.00000 -0.00036 -0.00036 -1.12189 D50 1.01141 -0.00000 0.00000 -0.00036 -0.00036 1.01105 D51 -3.13795 0.00000 0.00000 -0.00034 -0.00034 -3.13830 D52 -3.13705 -0.00000 0.00000 -0.00034 -0.00034 -3.13739 D53 -1.00411 -0.00000 0.00000 -0.00034 -0.00034 -1.00445 D54 1.12971 -0.00000 0.00000 -0.00032 -0.00032 1.12939 D55 -1.04135 -0.00000 0.00000 -0.00082 -0.00082 -1.04217 D56 1.04763 -0.00000 0.00000 -0.00082 -0.00082 1.04682 D57 -3.13847 -0.00000 0.00000 -0.00083 -0.00083 -3.13929 D58 1.08913 -0.00000 0.00000 -0.00082 -0.00082 1.08831 D59 -3.10508 -0.00000 0.00000 -0.00081 -0.00081 -3.10589 D60 -1.00799 -0.00000 0.00000 -0.00082 -0.00082 -1.00882 D61 3.11100 -0.00000 0.00000 -0.00084 -0.00084 3.11016 D62 -1.08321 -0.00000 0.00000 -0.00083 -0.00083 -1.08404 D63 1.01388 -0.00000 0.00000 -0.00085 -0.00085 1.01303 D64 0.08519 -0.00000 0.00000 -0.00307 -0.00307 0.08212 D65 1.15635 -0.00002 0.00000 0.00040 0.00040 1.15675 D66 -3.04691 -0.00001 0.00000 0.00041 0.00041 -3.04650 D67 -0.96394 -0.00001 0.00000 0.00044 0.00044 -0.96350 D68 3.08041 0.00001 0.00000 0.00108 0.00108 3.08149 D69 -1.09341 0.00000 0.00000 0.00104 0.00104 -1.09237 D70 0.97065 0.00000 0.00000 0.00106 0.00106 0.97171 D71 1.00066 0.00000 0.00000 0.00106 0.00106 1.00172 D72 3.11003 0.00000 0.00000 0.00102 0.00102 3.11105 D73 -1.10910 -0.00000 0.00000 0.00104 0.00104 -1.10806 D74 -1.05092 0.00000 0.00000 0.00110 0.00110 -1.04982 D75 1.05845 0.00000 0.00000 0.00106 0.00106 1.05951 D76 3.12251 -0.00000 0.00000 0.00108 0.00108 3.12359 D77 1.03757 -0.00001 0.00000 -0.00140 -0.00140 1.03616 D78 -3.13588 -0.00001 0.00000 -0.00148 -0.00148 -3.13736 D79 -1.02531 -0.00001 0.00000 -0.00146 -0.00146 -1.02677 D80 -3.13921 -0.00000 0.00000 -0.00142 -0.00142 -3.14063 D81 -1.02947 -0.00000 0.00000 -0.00150 -0.00150 -1.03097 D82 1.08110 -0.00000 0.00000 -0.00148 -0.00148 1.07962 D83 -1.08332 -0.00001 0.00000 -0.00149 -0.00149 -1.08481 D84 1.02642 -0.00001 0.00000 -0.00156 -0.00156 1.02486 D85 3.13699 -0.00001 0.00000 -0.00154 -0.00154 3.13545 D86 -0.99116 0.00000 0.00000 0.00057 0.00057 -0.99059 D87 1.07917 0.00000 0.00000 0.00056 0.00056 1.07973 D88 -3.09655 0.00000 0.00000 0.00059 0.00059 -3.09596 D89 -3.13449 0.00000 0.00000 0.00060 0.00060 -3.13389 D90 -1.06416 0.00000 0.00000 0.00060 0.00060 -1.06357 D91 1.04330 0.00000 0.00000 0.00063 0.00063 1.04393 D92 1.09427 -0.00000 0.00000 0.00063 0.00063 1.09490 D93 -3.11859 -0.00000 0.00000 0.00062 0.00062 -3.11797 D94 -1.01112 -0.00000 0.00000 0.00065 0.00065 -1.01047 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.010930 0.001800 NO RMS Displacement 0.002535 0.001200 NO Predicted change in Energy=-2.013585D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051229 -0.307561 0.198694 2 6 0 0.175354 -0.098501 1.691182 3 6 0 1.493857 0.141365 2.220310 4 1 0 1.528284 0.284794 3.303852 5 1 0 2.243186 -0.592082 1.900908 6 1 0 -0.611361 0.524056 2.114610 7 6 0 -1.371589 -0.397340 -0.360059 8 1 0 -1.936101 0.495550 -0.051628 9 6 0 -1.407741 -0.513770 -1.889000 10 1 0 -0.884910 0.345336 -2.335603 11 1 0 -0.844400 -1.406853 -2.199129 12 6 0 -2.829223 -0.591936 -2.460679 13 1 0 -3.391250 0.302158 -2.154774 14 6 0 -2.861549 -0.716753 -3.987507 15 1 0 -2.373603 0.142189 -4.465044 16 1 0 -2.338403 -1.621492 -4.321676 17 1 0 -3.889822 -0.767961 -4.364356 18 1 0 -3.352325 -1.448338 -2.011713 19 1 0 -1.880163 -1.257488 0.091710 20 1 0 0.563092 0.569728 -0.230281 21 1 0 0.640808 -1.184090 -0.100049 22 1 0 1.858823 1.217714 1.650048 23 8 0 2.335607 2.277444 0.833237 24 6 0 2.131066 3.535422 1.381312 25 6 0 2.979693 3.725815 2.666939 26 1 0 2.890680 4.733564 3.097930 27 1 0 2.672859 3.002943 3.433521 28 1 0 4.037688 3.541452 2.440636 29 6 0 2.563881 4.600755 0.343240 30 1 0 1.974701 4.485111 -0.575517 31 1 0 2.435115 5.630183 0.707490 32 1 0 3.619959 4.458615 0.081283 33 6 0 0.637958 3.775359 1.731591 34 1 0 0.020930 3.637043 0.834594 35 1 0 0.299543 3.052917 2.484753 36 1 0 0.448234 4.784367 2.125008 37 35 0 -0.763501 -2.042784 2.621983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512162 0.000000 3 C 2.523815 1.440819 0.000000 4 H 3.489210 2.139635 1.093536 0.000000 5 H 2.789831 2.136243 1.096110 1.802290 0.000000 6 H 2.191198 1.088940 2.142328 2.459599 3.072438 7 C 1.531233 2.586489 3.893492 4.722162 4.268078 8 H 2.158038 2.801522 4.129377 4.827590 4.739385 9 C 2.555305 3.936540 5.072958 6.018610 5.262965 10 H 2.779441 4.187618 5.143586 6.134381 5.348996 11 H 2.785705 4.229209 5.234106 6.226886 5.196859 12 C 3.930666 5.148681 6.413923 7.279172 6.689751 13 H 4.214408 5.260473 6.559839 7.348382 6.999649 14 C 5.116248 6.469353 7.631705 8.569577 7.794055 15 H 5.275655 6.667400 7.723419 8.694872 7.898052 16 H 5.279252 6.692753 7.784052 8.759788 7.795588 17 H 6.046923 7.324164 8.553871 9.448047 8.769165 18 H 4.215620 5.289425 6.627417 7.421545 6.881244 19 H 2.155014 2.850740 4.227498 4.930924 4.551700 20 H 1.102569 2.070963 2.656166 3.674627 2.952031 21 H 1.097795 2.145614 2.805100 3.812056 2.630953 22 H 2.774940 2.137331 1.271585 1.927346 1.867091 23 O 3.507603 3.323834 2.682415 3.275113 3.063110 24 C 4.526901 4.138384 3.553812 3.824407 4.161592 25 C 5.562037 4.841674 3.905825 3.788518 4.446738 26 H 6.471553 5.718460 4.879511 4.657262 5.496783 27 H 5.319444 4.346519 3.324238 2.952152 3.931632 28 H 5.977714 5.359903 4.252084 4.200961 4.538463 29 C 5.515967 5.441049 4.955251 5.335280 5.430906 30 H 5.221959 5.420800 5.188062 5.735107 5.655321 31 H 6.418613 6.236343 5.770764 6.011374 6.338585 32 H 5.955339 5.935014 5.266347 5.672817 5.542210 33 C 4.400484 3.901593 3.765279 3.930488 4.656175 34 H 3.995646 3.835606 4.038501 4.427971 4.894992 35 H 4.071921 3.252171 3.158078 3.137393 4.171887 36 H 5.458574 4.909691 4.760240 4.775180 5.672590 37 Br 3.089841 2.351186 3.166624 3.336891 3.415355 6 7 8 9 10 6 H 0.000000 7 C 2.747890 0.000000 8 H 2.539357 1.100479 0.000000 9 C 4.211912 1.533794 2.161904 0.000000 10 H 4.462193 2.165917 2.518751 1.100395 0.000000 11 H 4.731920 2.163152 3.069643 1.100514 1.757962 12 C 5.205537 2.564210 2.789950 1.534124 2.162053 13 H 5.099476 2.790938 2.564778 2.161176 2.513226 14 C 6.621086 3.934513 4.221052 2.560955 2.786381 15 H 6.822255 4.259815 4.449102 2.828280 2.606145 16 H 7.000845 4.257663 4.782994 2.830388 3.150483 17 H 7.375271 4.744814 4.900318 3.514644 3.792725 18 H 5.331957 2.784938 3.102632 2.160991 3.067622 19 H 2.979242 1.096630 1.759777 2.167835 3.074316 20 H 2.622964 2.166806 2.506667 2.794548 2.565042 21 H 3.064377 2.176310 3.076361 2.801113 3.108804 22 H 2.607449 4.133339 4.221217 5.117944 4.916760 23 O 3.660725 4.724587 4.712284 5.405008 4.913891 24 C 4.138473 5.546853 5.275982 6.293970 5.752237 25 C 4.842726 6.715412 6.479988 7.614475 7.168557 26 H 5.563377 7.513374 7.153900 8.419051 7.939453 27 H 4.320938 6.504669 6.298872 7.572833 7.280342 28 H 5.551993 7.253843 7.153674 8.052532 7.567007 29 C 5.462545 6.400274 6.103972 6.849456 6.097455 30 H 5.441916 5.923040 5.611188 6.176971 5.330386 31 H 6.110117 7.208445 6.785885 7.697887 6.943529 32 H 6.125296 6.977867 6.825933 7.340600 6.561574 33 C 3.504065 5.081799 4.534622 5.974127 5.534099 34 H 3.424751 4.431991 3.805829 5.166073 4.658973 35 H 2.713280 4.773878 4.239276 5.896253 5.654180 36 H 4.390113 6.028051 5.368123 6.901243 6.432676 37 Br 2.620924 3.459744 3.868633 4.806444 5.504136 11 12 13 14 15 11 H 0.000000 12 C 2.161486 0.000000 13 H 3.067431 1.099480 0.000000 14 C 2.782701 1.532263 2.162793 0.000000 15 H 3.142031 2.182660 2.529534 1.097230 0.000000 16 H 2.604481 2.182705 3.082918 1.097225 1.769848 17 H 3.790908 2.186285 2.505191 1.096350 1.771280 18 H 2.515260 1.099377 1.756763 2.163294 3.083262 19 H 2.518543 2.803277 3.124510 4.230310 4.792346 20 H 3.124783 4.222788 4.405915 5.244039 5.171091 21 H 2.581009 4.238436 4.763227 5.253308 5.467986 22 H 5.386273 6.492356 6.548144 7.603033 7.514289 23 O 5.734260 6.764517 6.754766 7.695143 7.403226 24 C 6.789628 7.510023 7.311216 8.475342 8.123174 25 C 8.040310 8.870114 8.692482 9.906470 9.610688 26 H 8.928291 9.590431 9.310795 10.630029 10.295240 27 H 7.971459 8.828230 8.677367 9.976846 9.799899 28 H 8.357507 9.394799 9.316649 10.346632 10.017388 29 C 7.360121 7.994472 7.757680 8.744516 8.208359 30 H 6.730430 7.239332 6.984596 7.879745 7.273042 31 H 8.289965 8.744444 8.398031 9.506905 8.944101 32 H 7.715860 8.576805 8.451813 9.238476 8.673143 33 C 6.671077 6.976369 6.587979 8.070545 7.788947 34 H 5.949215 6.071775 5.630342 7.107523 6.784832 35 H 6.567869 6.894304 6.535583 8.129764 7.994856 36 H 7.661610 7.789408 7.290293 8.864526 8.540572 37 Br 4.863546 5.675000 5.934747 7.060136 7.588971 16 17 18 19 20 16 H 0.000000 17 H 1.771225 0.000000 18 H 2.528626 2.507338 0.000000 19 H 4.452017 4.912727 2.574504 0.000000 20 H 5.473540 6.221610 4.751482 3.067880 0.000000 21 H 5.185476 6.235711 4.435020 2.529319 1.760363 22 H 7.831941 8.553531 6.904520 4.747111 2.373699 23 O 7.976291 8.662877 7.370737 5.551426 2.681264 24 C 8.893481 9.369254 8.149728 6.381616 3.721709 25 C 10.281857 10.808486 9.421045 7.421813 4.918813 26 H 11.080641 11.485979 10.163635 8.227455 5.816544 27 H 10.326724 10.867170 9.261064 7.074531 4.878022 28 H 10.631999 11.301521 9.966630 7.972970 5.295070 29 C 9.192943 9.624701 8.782871 7.357433 4.536658 30 H 8.362248 8.737431 8.102202 6.948569 4.176368 31 H 10.033234 10.327860 9.539076 8.151123 5.476503 32 H 9.584146 10.172395 9.374726 7.932547 4.956305 33 C 8.638679 8.848905 7.564502 5.861714 3.759071 34 H 7.733419 7.856661 6.733603 5.303062 3.291856 35 H 8.668123 8.891580 7.335915 5.390489 3.688780 36 H 9.505794 9.579088 8.390669 6.786733 4.829468 37 Br 7.132476 7.759381 5.341022 2.875050 4.089068 21 22 23 24 25 21 H 0.000000 22 H 3.211708 0.000000 23 O 3.965550 1.420398 0.000000 24 C 5.166149 2.349065 1.387347 0.000000 25 C 6.101948 2.929331 2.423857 1.552176 0.000000 26 H 7.092787 3.939834 3.386660 2.226956 1.099653 27 H 5.843508 2.651503 2.720581 2.188294 1.097424 28 H 6.350167 3.282109 2.660550 2.181149 1.097523 29 C 6.112214 3.694567 2.385368 1.549148 2.517538 30 H 5.843388 3.955053 2.643602 2.180720 3.478513 31 H 7.092670 4.548671 3.356571 2.221374 2.786148 32 H 6.383443 4.008250 2.640550 2.181551 2.762708 33 C 5.286875 2.835261 2.435734 1.552301 2.522113 34 H 4.949862 3.145785 2.684444 2.182178 3.481328 35 H 4.974927 2.548736 2.733938 2.192001 2.769329 36 H 6.372633 3.864759 3.393451 2.223706 2.796874 37 Br 3.181021 4.295590 5.609675 6.405792 6.876791 26 27 28 29 30 26 H 0.000000 27 H 1.776265 0.000000 28 H 1.780111 1.771602 0.000000 29 C 2.777185 3.480620 2.773680 0.000000 30 H 3.794069 4.330892 3.774067 1.097552 0.000000 31 H 2.593389 3.793435 3.151957 1.099536 1.780246 32 H 3.115703 3.775378 2.565586 1.097327 1.771711 33 C 2.803533 2.762972 3.480751 2.513559 2.759235 34 H 3.815824 3.766859 4.326991 2.763471 2.554379 35 H 3.148738 2.556420 3.770191 3.479815 3.771284 36 H 2.629582 3.136022 3.811645 2.772071 3.116487 37 Br 7.713524 6.158451 7.366681 7.771793 7.767571 31 32 33 34 35 31 H 0.000000 32 H 1.780046 0.000000 33 C 2.778295 3.476017 0.000000 34 H 3.133217 3.767688 1.097478 0.000000 35 H 3.789673 4.333338 1.097132 1.772527 0.000000 36 H 2.583109 3.787185 1.099486 1.778795 1.774667 37 Br 8.530583 8.242456 6.050427 6.005874 5.207213 36 37 36 H 0.000000 37 Br 6.951638 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.741590 0.146142 -0.612147 2 6 0 0.004256 -1.032809 -0.028691 3 6 0 1.163231 -1.504357 -0.743100 4 1 0 1.664840 -2.358498 -0.279793 5 1 0 0.986141 -1.688403 -1.809038 6 1 0 0.115974 -0.990089 1.053660 7 6 0 -1.867640 0.731008 0.244953 8 1 0 -1.468276 0.985871 1.238235 9 6 0 -2.506682 1.978851 -0.377170 10 1 0 -1.732604 2.742109 -0.547785 11 1 0 -2.907490 1.725463 -1.370285 12 6 0 -3.628167 2.580528 0.479447 13 1 0 -3.227315 2.837891 1.470375 14 6 0 -4.270109 3.821867 -0.148899 15 1 0 -3.528211 4.615198 -0.304220 16 1 0 -4.712105 3.587376 -1.125402 17 1 0 -5.064754 4.228555 0.487597 18 1 0 -4.399660 1.816668 0.652496 19 1 0 -2.631969 -0.038734 0.405878 20 1 0 0.044906 0.904860 -0.758537 21 1 0 -1.110650 -0.111336 -1.613472 22 1 0 1.952559 -0.507466 -0.733187 23 8 0 2.712055 0.678978 -0.914964 24 6 0 3.674353 0.877144 0.064549 25 6 0 4.776092 -0.213631 -0.010484 26 1 0 5.589761 -0.056131 0.712270 27 1 0 4.342384 -1.203463 0.180484 28 1 0 5.210451 -0.229797 -1.018267 29 6 0 4.333750 2.259856 -0.166020 30 1 0 3.571468 3.047928 -0.116140 31 1 0 5.115310 2.489652 0.572449 32 1 0 4.784540 2.295883 -1.165829 33 6 0 3.057742 0.863257 1.489062 34 1 0 2.269956 1.624210 1.558358 35 1 0 2.600409 -0.111486 1.699824 36 1 0 3.797816 1.064364 2.276918 37 35 0 -1.626610 -2.718560 0.134403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4210650 0.2527600 0.1671969 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.9411341567 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000012 0.000058 0.000111 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= 21789075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 435. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1753 924. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 651. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2692 2555. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -3080.64496557 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0068 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 0.000005105 -0.000001467 -0.000003756 2 6 0.000004856 -0.000005821 -0.000001886 3 6 0.000006307 0.000001567 -0.000003316 4 1 0.000005807 -0.000002347 -0.000003267 5 1 0.000007578 0.000003284 -0.000006005 6 1 0.000003342 -0.000006347 -0.000001878 7 6 0.000004470 -0.000004039 -0.000001782 8 1 0.000002055 -0.000005437 -0.000000995 9 6 0.000004321 -0.000001252 -0.000002072 10 1 0.000000174 0.000001900 -0.000000761 11 1 0.000005652 0.000001349 -0.000004254 12 6 0.000003015 -0.000003832 -0.000000736 13 1 0.000000658 -0.000006306 0.000001755 14 6 0.000002051 -0.000000894 -0.000000843 15 1 -0.000001159 0.000001528 0.000000376 16 1 0.000004406 0.000001308 -0.000003298 17 1 0.000001746 -0.000003289 -0.000000030 18 1 0.000006429 -0.000006640 -0.000002021 19 1 0.000007619 -0.000004078 -0.000001527 20 1 0.000000939 0.000001906 -0.000001077 21 1 0.000006626 0.000001695 -0.000006288 22 1 0.000002018 0.000002970 -0.000000380 23 8 -0.000001667 0.000006946 -0.000000189 24 6 -0.000005497 0.000003020 0.000003594 25 6 -0.000006679 0.000004294 0.000003133 26 1 -0.000007459 0.000002493 0.000004182 27 1 -0.000003014 0.000001452 0.000000291 28 1 -0.000005434 0.000005075 0.000003478 29 6 -0.000010534 0.000006802 0.000004301 30 1 -0.000010735 0.000006763 0.000004116 31 1 -0.000012587 0.000005805 0.000006699 32 1 -0.000009635 0.000010608 0.000001821 33 6 -0.000005683 -0.000002527 0.000003664 34 1 -0.000006460 -0.000000793 0.000003186 35 1 -0.000003174 -0.000004611 0.000003908 36 1 -0.000008786 -0.000003487 0.000007563 37 35 0.000013328 -0.000007599 -0.000005706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013328 RMS 0.000004853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012339 RMS 0.000001810 Search for a saddle point. Step number 91 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 27 29 30 31 32 34 36 37 38 40 41 42 43 44 46 47 48 50 52 53 56 57 58 59 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 78 79 80 81 82 83 84 85 86 87 88 89 90 91 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03823 0.00122 0.00183 0.00260 0.00282 Eigenvalues --- 0.00333 0.00365 0.00403 0.00459 0.00567 Eigenvalues --- 0.01027 0.01330 0.01498 0.01748 0.02670 Eigenvalues --- 0.02928 0.03307 0.03754 0.03762 0.04023 Eigenvalues --- 0.04186 0.04264 0.04345 0.04368 0.04508 Eigenvalues --- 0.04549 0.04569 0.04612 0.04728 0.04739 Eigenvalues --- 0.04785 0.04906 0.04917 0.04940 0.05023 Eigenvalues --- 0.05422 0.05862 0.06019 0.06585 0.06814 Eigenvalues --- 0.07032 0.07110 0.07374 0.08110 0.08447 Eigenvalues --- 0.08872 0.09786 0.10019 0.10354 0.11075 Eigenvalues --- 0.11602 0.11886 0.11965 0.12148 0.12477 Eigenvalues --- 0.12721 0.12864 0.13189 0.13780 0.13829 Eigenvalues --- 0.13991 0.14430 0.14768 0.14840 0.15184 Eigenvalues --- 0.17044 0.17890 0.18100 0.19638 0.20342 Eigenvalues --- 0.22703 0.24181 0.24569 0.24994 0.26228 Eigenvalues --- 0.27554 0.31631 0.32629 0.32754 0.32850 Eigenvalues --- 0.33030 0.33059 0.33106 0.33201 0.33350 Eigenvalues --- 0.33518 0.33751 0.33987 0.34031 0.34168 Eigenvalues --- 0.34227 0.34241 0.34348 0.34372 0.34683 Eigenvalues --- 0.34808 0.34819 0.35201 0.35242 0.35427 Eigenvalues --- 0.35497 0.36408 0.39028 0.39499 0.40779 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71847 0.44272 0.39574 0.12280 -0.11569 A44 D22 D26 D8 A9 1 -0.08587 -0.07857 0.07848 0.07168 -0.07010 RFO step: Lambda0=3.442138935D-12 Lambda=-1.78272891D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061603 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85757 0.00000 0.00000 0.00001 0.00001 2.85759 R2 2.89361 -0.00000 0.00000 -0.00000 -0.00000 2.89361 R3 2.08355 -0.00000 0.00000 -0.00000 -0.00000 2.08355 R4 2.07453 0.00000 0.00000 -0.00000 -0.00000 2.07453 R5 2.72275 0.00000 0.00000 0.00001 0.00001 2.72276 R6 2.05780 -0.00000 0.00000 0.00000 0.00000 2.05780 R7 4.44310 -0.00000 0.00000 -0.00006 -0.00006 4.44304 R8 2.06648 -0.00000 0.00000 0.00000 0.00000 2.06648 R9 2.07135 0.00000 0.00000 0.00000 0.00000 2.07135 R10 2.40295 -0.00000 0.00000 -0.00002 -0.00002 2.40293 R11 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 R12 2.89845 -0.00000 0.00000 -0.00000 -0.00000 2.89845 R13 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 R14 2.07944 -0.00000 0.00000 0.00000 0.00000 2.07944 R15 2.07967 0.00000 0.00000 -0.00000 -0.00000 2.07967 R16 2.89907 0.00000 0.00000 0.00000 0.00000 2.89907 R17 2.07772 0.00000 0.00000 -0.00000 -0.00000 2.07772 R18 2.89556 -0.00000 0.00000 -0.00000 -0.00000 2.89555 R19 2.07752 0.00000 0.00000 -0.00000 -0.00000 2.07752 R20 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 R21 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 R22 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 R23 5.43306 -0.00000 0.00000 -0.00013 -0.00013 5.43293 R24 2.68416 -0.00000 0.00000 0.00001 0.00001 2.68417 R25 2.62171 -0.00000 0.00000 -0.00001 -0.00001 2.62170 R26 2.93319 0.00000 0.00000 0.00000 0.00000 2.93319 R27 2.92747 0.00000 0.00000 -0.00000 -0.00000 2.92746 R28 2.93342 -0.00000 0.00000 -0.00000 -0.00000 2.93342 R29 2.07804 -0.00000 0.00000 -0.00000 -0.00000 2.07804 R30 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 R31 2.07402 -0.00000 0.00000 0.00000 0.00000 2.07402 R32 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 R33 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 R34 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 R35 2.07393 0.00000 0.00000 -0.00000 -0.00000 2.07393 R36 2.07328 0.00000 0.00000 0.00000 0.00000 2.07328 R37 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A1 2.03145 -0.00000 0.00000 -0.00005 -0.00005 2.03140 A2 1.80894 0.00000 0.00000 0.00004 0.00004 1.80898 A3 1.91229 0.00000 0.00000 0.00001 0.00001 1.91229 A4 1.91352 -0.00000 0.00000 -0.00001 -0.00001 1.91351 A5 1.93148 0.00000 0.00000 -0.00000 -0.00000 1.93148 A6 1.85470 -0.00000 0.00000 0.00001 0.00001 1.85471 A7 2.04946 0.00000 0.00000 0.00002 0.00002 2.04948 A8 1.98616 -0.00000 0.00000 -0.00001 -0.00001 1.98615 A9 1.81690 0.00000 0.00000 -0.00002 -0.00002 1.81689 A10 2.00772 -0.00000 0.00000 -0.00000 -0.00000 2.00771 A11 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A12 1.60114 0.00000 0.00000 0.00001 0.00001 1.60116 A13 1.99822 -0.00000 0.00000 -0.00001 -0.00001 1.99821 A14 1.99016 0.00000 0.00000 -0.00001 -0.00001 1.99015 A15 1.81200 0.00001 0.00000 0.00006 0.00006 1.81207 A16 1.93368 0.00000 0.00000 -0.00001 -0.00001 1.93368 A17 1.90108 -0.00000 0.00000 -0.00003 -0.00003 1.90105 A18 1.81265 -0.00000 0.00000 -0.00001 -0.00001 1.81264 A19 1.90372 -0.00000 0.00000 -0.00000 -0.00000 1.90372 A20 1.97154 0.00000 0.00000 0.00002 0.00002 1.97156 A21 1.90349 -0.00000 0.00000 -0.00002 -0.00002 1.90347 A22 1.90592 -0.00000 0.00000 -0.00001 -0.00001 1.90590 A23 1.85776 0.00000 0.00000 0.00001 0.00001 1.85777 A24 1.91791 -0.00000 0.00000 0.00000 0.00000 1.91791 A25 1.91146 0.00000 0.00000 0.00000 0.00000 1.91146 A26 1.90758 0.00000 0.00000 0.00000 0.00000 1.90758 A27 1.97923 -0.00000 0.00000 -0.00002 -0.00002 1.97921 A28 1.85041 -0.00000 0.00000 0.00001 0.00001 1.85042 A29 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A30 1.90492 0.00000 0.00000 0.00000 0.00000 1.90493 A31 1.90554 -0.00000 0.00000 -0.00000 -0.00000 1.90554 A32 1.97688 0.00000 0.00000 0.00001 0.00001 1.97689 A33 1.90540 -0.00000 0.00000 -0.00001 -0.00001 1.90539 A34 1.90996 -0.00000 0.00000 -0.00000 -0.00000 1.90996 A35 1.85107 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D57 -3.13929 0.00000 0.00000 0.00002 0.00002 -3.13928 D58 1.08831 -0.00000 0.00000 0.00001 0.00001 1.08832 D59 -3.10589 0.00000 0.00000 0.00002 0.00002 -3.10587 D60 -1.00882 0.00000 0.00000 0.00002 0.00002 -1.00880 D61 3.11016 -0.00000 0.00000 0.00002 0.00002 3.11018 D62 -1.08404 -0.00000 0.00000 0.00002 0.00002 -1.08402 D63 1.01303 0.00000 0.00000 0.00002 0.00002 1.01305 D64 0.08212 0.00000 0.00000 0.00054 0.00054 0.08266 D65 1.15675 -0.00001 0.00000 -0.00043 -0.00043 1.15632 D66 -3.04650 -0.00000 0.00000 -0.00040 -0.00040 -3.04690 D67 -0.96350 -0.00001 0.00000 -0.00042 -0.00042 -0.96392 D68 3.08149 0.00000 0.00000 -0.00019 -0.00019 3.08129 D69 -1.09237 -0.00000 0.00000 -0.00020 -0.00020 -1.09257 D70 0.97171 -0.00000 0.00000 -0.00021 -0.00021 0.97150 D71 1.00172 -0.00000 0.00000 -0.00021 -0.00021 1.00151 D72 3.11105 -0.00000 0.00000 -0.00021 -0.00021 3.11084 D73 -1.10806 -0.00000 0.00000 -0.00022 -0.00022 -1.10828 D74 -1.04982 -0.00000 0.00000 -0.00021 -0.00021 -1.05003 D75 1.05951 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-0.00000 0.00000 -0.00015 -0.00015 -3.11812 D94 -1.01047 -0.00000 0.00000 -0.00016 -0.00016 -1.01063 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002145 0.001800 NO RMS Displacement 0.000616 0.001200 YES Predicted change in Energy=-8.911904D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051386 -0.307536 0.198399 2 6 0 0.175657 -0.098526 1.690889 3 6 0 1.494190 0.141428 2.219911 4 1 0 1.528702 0.284728 3.303468 5 1 0 2.243560 -0.591914 1.900358 6 1 0 -0.611071 0.523950 2.114416 7 6 0 -1.371514 -0.397137 -0.360171 8 1 0 -1.935765 0.495995 -0.051967 9 6 0 -1.407894 -0.514051 -1.889068 10 1 0 -0.884874 0.344760 -2.336016 11 1 0 -0.844860 -1.407401 -2.198984 12 6 0 -2.829480 -0.591981 -2.460520 13 1 0 -3.391209 0.302362 -2.154794 14 6 0 -2.862071 -0.717238 -3.987306 15 1 0 -2.373940 0.141418 -4.465167 16 1 0 -2.339247 -1.622232 -4.321288 17 1 0 -3.890416 -0.768250 -4.363984 18 1 0 -3.352756 -1.448103 -2.011223 19 1 0 -1.880242 -1.257012 0.091944 20 1 0 0.563291 0.569695 -0.230638 21 1 0 0.640815 -1.184140 -0.100416 22 1 0 1.859045 1.217875 1.649782 23 8 0 2.335854 2.277751 0.833168 24 6 0 2.131150 3.535617 1.381432 25 6 0 2.979141 3.725654 2.667531 26 1 0 2.890144 4.733374 3.098594 27 1 0 2.671724 3.002770 3.433867 28 1 0 4.037211 3.541050 2.441771 29 6 0 2.564542 4.601145 0.343801 30 1 0 1.975802 4.485719 -0.575266 31 1 0 2.435658 5.630505 0.708201 32 1 0 3.620738 4.459000 0.082320 33 6 0 0.637884 3.775576 1.731017 34 1 0 0.021315 3.637641 0.833646 35 1 0 0.299014 3.052894 2.483744 36 1 0 0.448046 4.784460 2.124701 37 35 0 -0.762924 -2.042915 2.621664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512169 0.000000 3 C 2.523839 1.440824 0.000000 4 H 3.489225 2.139632 1.093536 0.000000 5 H 2.789832 2.136242 1.096111 1.802287 0.000000 6 H 2.191196 1.088941 2.142330 2.459614 3.072440 7 C 1.531232 2.586456 3.893473 4.722123 4.268101 8 H 2.158035 2.801626 4.129376 4.827640 4.739396 9 C 2.555321 3.936545 5.073013 6.018644 5.262977 10 H 2.779448 4.187743 5.143711 6.134552 5.348955 11 H 2.785750 4.229151 5.234181 6.226883 5.196918 12 C 3.930668 5.148645 6.413926 7.279143 6.689768 13 H 4.214374 5.260468 6.559807 7.348364 6.999614 14 C 5.116269 6.469350 7.631766 8.569609 7.794085 15 H 5.275662 6.667462 7.723516 8.694989 7.898037 16 H 5.279311 6.692734 7.784152 8.759819 7.795675 17 H 6.046934 7.324137 8.553899 9.448038 8.769193 18 H 4.215627 5.289300 6.627367 7.421407 6.881299 19 H 2.155000 2.850515 4.227372 4.930694 4.551753 20 H 1.102567 2.071002 2.656158 3.674660 2.951912 21 H 1.097794 2.145624 2.805226 3.812131 2.631087 22 H 2.775071 2.137381 1.271576 1.927321 1.867077 23 O 3.507911 3.323979 2.682412 3.275060 3.063069 24 C 4.527119 4.138443 3.553770 3.824322 4.161542 25 C 5.561923 4.841251 3.905397 3.787897 4.446463 26 H 6.471511 5.718158 4.879215 4.656817 5.496593 27 H 5.319075 4.345845 3.323787 2.951484 3.931505 28 H 5.977553 5.359286 4.251307 4.199854 4.537809 29 C 5.516543 5.441354 4.955252 5.335171 5.430816 30 H 5.222760 5.421373 5.188239 5.735224 5.655331 31 H 6.419110 6.236592 5.770753 6.011265 6.338505 32 H 5.955973 5.935244 5.266206 5.672473 5.541987 33 C 4.400534 3.901786 3.765543 3.930926 4.656376 34 H 3.996106 3.836356 4.039133 4.428798 4.895445 35 H 4.071438 3.251966 3.158273 3.137965 4.172076 36 H 5.458608 4.909780 4.760381 4.775447 5.672706 37 Br 3.089799 2.351154 3.166596 3.336815 3.415352 6 7 8 9 10 6 H 0.000000 7 C 2.747773 0.000000 8 H 2.539451 1.100479 0.000000 9 C 4.211918 1.533793 2.161893 0.000000 10 H 4.462446 2.165917 2.518755 1.100395 0.000000 11 H 4.731827 2.163153 3.069638 1.100513 1.757966 12 C 5.205447 2.564195 2.789901 1.534124 2.162055 13 H 5.099453 2.790902 2.564701 2.161175 2.513236 14 C 6.621069 3.934505 4.221004 2.560960 2.786379 15 H 6.822386 4.259800 4.449051 2.828280 2.606137 16 H 7.000784 4.257677 4.782969 2.830402 3.150486 17 H 7.375199 4.744799 4.900252 3.514647 3.792721 18 H 5.331672 2.784928 3.102590 2.160987 3.067620 19 H 2.978760 1.096629 1.759780 2.167836 3.074316 20 H 2.623070 2.166798 2.506519 2.794721 2.565228 21 H 3.064355 2.176308 3.076356 2.800983 3.108564 22 H 2.607468 4.133362 4.221095 5.118195 4.917113 23 O 3.660845 4.724793 4.712202 5.405588 4.914598 24 C 4.138499 5.546926 5.275768 6.294506 5.753032 25 C 4.842155 6.715102 6.479404 7.614708 7.169139 26 H 5.562945 7.513117 7.153378 8.419345 7.940131 27 H 4.319982 6.503989 6.297930 7.572646 7.280520 28 H 5.551269 7.253586 7.153149 8.052899 7.567724 29 C 5.462885 6.400854 6.104232 6.850634 6.098910 30 H 5.442601 5.923941 5.611782 6.178444 5.332096 31 H 6.110393 7.208914 6.786043 7.698978 6.944947 32 H 6.125539 6.978570 6.826285 7.341985 6.563220 33 C 3.504276 5.081563 4.534132 5.974205 5.534442 34 H 3.425690 4.432223 3.805839 5.166465 4.659507 35 H 2.712971 4.772968 4.238136 5.895601 5.653819 36 H 4.390191 6.027796 5.367622 6.901382 6.433165 37 Br 2.620908 3.459813 3.869099 4.806258 5.504040 11 12 13 14 15 11 H 0.000000 12 C 2.161488 0.000000 13 H 3.067431 1.099480 0.000000 14 C 2.782725 1.532262 2.162792 0.000000 15 H 3.142055 2.182659 2.529538 1.097230 0.000000 16 H 2.604519 2.182706 3.082918 1.097225 1.769849 17 H 3.790931 2.186283 2.505183 1.096350 1.771280 18 H 2.515245 1.099377 1.756763 2.163293 3.083261 19 H 2.518528 2.803282 3.124499 4.230321 4.792348 20 H 3.125089 4.222885 4.405895 5.244221 5.171265 21 H 2.580903 4.238360 4.763126 5.253201 5.467806 22 H 5.386666 6.492490 6.548139 7.603312 7.514621 23 O 5.735088 6.764941 6.754949 7.695801 7.403947 24 C 6.790392 7.510360 7.311311 8.475988 8.123985 25 C 8.040784 8.870117 8.692244 9.906862 9.611328 26 H 8.928813 9.590477 9.310604 10.630481 10.295976 27 H 7.971511 8.827757 8.676664 9.976731 9.800042 28 H 8.358133 9.394991 9.316595 10.347277 10.018291 29 C 7.361548 7.995514 7.758446 8.745960 8.209991 30 H 6.732121 7.240715 6.985713 7.881484 7.274925 31 H 8.291299 8.745387 8.398704 9.508289 8.945728 32 H 7.717549 8.578097 8.452793 9.240244 8.675098 33 C 6.671333 6.976185 6.587589 8.070581 7.789152 34 H 5.949752 6.071925 5.630291 7.107775 6.785149 35 H 6.567390 6.893354 6.534463 8.129012 7.994294 36 H 7.661918 7.789258 7.289935 8.864659 8.540949 37 Br 4.863048 5.674897 5.934876 7.059909 7.588798 16 17 18 19 20 16 H 0.000000 17 H 1.771225 0.000000 18 H 2.528621 2.507342 0.000000 19 H 4.452043 4.912737 2.574514 0.000000 20 H 5.473818 6.221749 4.751570 3.067861 0.000000 21 H 5.185408 6.235627 4.435028 2.529435 1.760370 22 H 7.832339 8.553735 6.904583 4.747019 2.373835 23 O 7.977146 8.663427 7.371081 5.551525 2.681626 24 C 8.894316 9.369756 8.149895 6.381483 3.722048 25 C 10.282448 10.808710 9.420798 7.421200 4.918922 26 H 11.081286 11.486250 10.163400 8.226861 5.816722 27 H 10.326806 10.866866 9.260327 7.073514 4.877904 28 H 10.632858 11.302020 9.966565 7.972411 5.295172 29 C 9.194597 9.626013 8.783732 7.357821 4.537353 30 H 8.364173 8.739055 8.103441 6.949331 4.177224 31 H 10.034823 10.329102 9.539795 8.151359 5.477132 32 H 9.586165 10.174045 9.375842 7.933074 4.957077 33 C 8.638868 8.848780 7.564152 5.861268 3.759166 34 H 7.733813 7.856773 6.733679 5.303175 3.292223 35 H 8.667507 8.890661 7.334789 5.389355 3.688358 36 H 9.506076 9.579033 8.390280 6.786192 4.829611 37 Br 7.132065 7.759205 5.340849 2.874983 4.089035 21 22 23 24 25 21 H 0.000000 22 H 3.212001 0.000000 23 O 3.966034 1.420402 0.000000 24 C 5.166534 2.349038 1.387344 0.000000 25 C 6.102080 2.929059 2.423867 1.552178 0.000000 26 H 7.092962 3.939665 3.386662 2.226958 1.099652 27 H 5.843455 2.651275 2.720680 2.188296 1.097423 28 H 6.350247 3.281585 2.660478 2.181151 1.097524 29 C 6.112902 3.694567 2.385359 1.549147 2.517559 30 H 5.844225 3.955158 2.643567 2.180709 3.478523 31 H 7.093286 4.548666 3.356566 2.221378 2.786181 32 H 6.384227 4.008165 2.640557 2.181559 2.762745 33 C 5.287054 2.835431 2.435717 1.552299 2.522110 34 H 4.950335 3.146203 2.684472 2.182173 3.481324 35 H 4.974652 2.548820 2.733855 2.191993 2.769380 36 H 6.372792 3.864841 3.393444 2.223712 2.796815 37 Br 3.180833 4.295583 5.609751 6.405768 6.876158 26 27 28 29 30 26 H 0.000000 27 H 1.776261 0.000000 28 H 1.780117 1.771597 0.000000 29 C 2.777119 3.480632 2.773812 0.000000 30 H 3.794022 4.330889 3.774165 1.097553 0.000000 31 H 2.593334 3.793412 3.152151 1.099537 1.780250 32 H 3.115599 3.775460 2.565753 1.097327 1.771707 33 C 2.803626 2.762867 3.480747 2.513552 2.759215 34 H 3.815861 3.766813 4.326987 2.763384 2.554269 35 H 3.148970 2.556365 3.770170 3.479807 3.771226 36 H 2.629623 3.135774 3.811654 2.772141 3.116585 37 Br 7.713006 6.157551 7.365754 7.772016 7.768143 31 32 33 34 35 31 H 0.000000 32 H 1.780046 0.000000 33 C 2.778292 3.476016 0.000000 34 H 3.133097 3.767621 1.097478 0.000000 35 H 3.789707 4.333338 1.097133 1.772531 0.000000 36 H 2.583189 3.787244 1.099487 1.778796 1.774667 37 Br 8.530747 8.242552 6.050649 6.006726 5.207111 36 37 36 H 0.000000 37 Br 6.951724 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.741666 0.146200 -0.612201 2 6 0 0.004321 -1.032661 -0.028724 3 6 0 1.163344 -1.504122 -0.743121 4 1 0 1.664982 -2.358248 -0.279819 5 1 0 0.986275 -1.688167 -1.809063 6 1 0 0.116041 -0.989888 1.053626 7 6 0 -1.867581 0.731078 0.245065 8 1 0 -1.467947 0.986410 1.238117 9 6 0 -2.507183 1.978527 -0.377269 10 1 0 -1.733370 2.741925 -0.548455 11 1 0 -2.908312 1.724675 -1.370136 12 6 0 -3.628491 2.580212 0.479574 13 1 0 -3.227324 2.838001 1.470263 14 6 0 -4.270986 3.821182 -0.148933 15 1 0 -3.529342 4.614643 -0.304811 16 1 0 -4.713311 3.586258 -1.125182 17 1 0 -5.065477 4.227889 0.487743 18 1 0 -4.399725 1.816214 0.653169 19 1 0 -2.631638 -0.038821 0.406522 20 1 0 0.044744 0.904958 -0.758822 21 1 0 -1.110914 -0.111417 -1.613421 22 1 0 1.952662 -0.507235 -0.733204 23 8 0 2.712273 0.679130 -0.915064 24 6 0 3.674477 0.877303 0.064534 25 6 0 4.775803 -0.213936 -0.009853 26 1 0 5.589500 -0.056354 0.712851 27 1 0 4.341708 -1.203496 0.181640 28 1 0 5.210193 -0.230828 -1.017612 29 6 0 4.334432 2.259677 -0.166462 30 1 0 3.572421 3.048043 -0.117041 31 1 0 5.115936 2.489485 0.572063 32 1 0 4.785421 2.295153 -1.166200 33 6 0 3.057593 0.864224 1.488934 34 1 0 2.270186 1.625605 1.557815 35 1 0 2.599722 -0.110216 1.699937 36 1 0 3.797616 1.065218 2.276867 37 35 0 -1.626360 -2.718541 0.134412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4211030 0.2527369 0.1671933 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.9378709803 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000027 -0.000000 -0.000033 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= 21805248. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1753 924. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 445. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 2298 223. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -3080.64496546 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0068 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 0.000004927 -0.000000676 -0.000002955 2 6 0.000006119 -0.000002760 -0.000002720 3 6 0.000005019 -0.000000484 -0.000003446 4 1 0.000005963 -0.000002138 -0.000003269 5 1 0.000007362 0.000002850 -0.000005609 6 1 0.000004069 -0.000006584 -0.000000566 7 6 0.000004009 -0.000003355 -0.000001957 8 1 0.000002165 -0.000005968 0.000000304 9 6 0.000003605 -0.000001041 -0.000002091 10 1 0.000000276 0.000001768 -0.000000881 11 1 0.000005880 0.000001596 -0.000004278 12 6 0.000003225 -0.000003884 -0.000000627 13 1 0.000000681 -0.000006280 0.000001591 14 6 0.000002055 -0.000000939 -0.000000987 15 1 -0.000001169 0.000001524 0.000000231 16 1 0.000004510 0.000001351 -0.000003336 17 1 0.000001807 -0.000003424 -0.000000122 18 1 0.000006138 -0.000006483 -0.000002042 19 1 0.000007189 -0.000005910 -0.000002799 20 1 0.000001991 0.000002170 -0.000001547 21 1 0.000007315 0.000002076 -0.000005408 22 1 0.000001933 0.000002155 -0.000001685 23 8 -0.000003754 0.000005247 -0.000001005 24 6 -0.000005189 0.000003857 0.000003263 25 6 -0.000004737 0.000003182 0.000002118 26 1 -0.000007736 0.000002410 0.000004399 27 1 -0.000002249 0.000001186 0.000001345 28 1 -0.000004625 0.000007484 0.000000641 29 6 -0.000010153 0.000006854 0.000004600 30 1 -0.000010560 0.000007025 0.000004816 31 1 -0.000012939 0.000005817 0.000006628 32 1 -0.000010080 0.000010703 0.000003253 33 6 -0.000006598 -0.000001946 0.000004249 34 1 -0.000006732 -0.000001746 0.000005411 35 1 -0.000003290 -0.000004351 0.000003298 36 1 -0.000008950 -0.000003077 0.000006901 37 35 0.000012523 -0.000008212 -0.000005719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012939 RMS 0.000004840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001997 RMS 0.000000350 Search for a saddle point. Step number 92 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 18 19 20 21 23 24 25 27 29 30 31 32 34 36 37 38 40 41 42 43 44 46 47 48 50 52 53 56 57 58 59 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03801 0.00060 0.00165 0.00257 0.00273 Eigenvalues --- 0.00330 0.00367 0.00400 0.00445 0.00561 Eigenvalues --- 0.01034 0.01327 0.01515 0.01766 0.02677 Eigenvalues --- 0.02934 0.03309 0.03758 0.03765 0.04022 Eigenvalues --- 0.04187 0.04265 0.04345 0.04368 0.04506 Eigenvalues --- 0.04553 0.04568 0.04613 0.04727 0.04741 Eigenvalues --- 0.04788 0.04906 0.04919 0.04940 0.05032 Eigenvalues --- 0.05421 0.05852 0.06024 0.06595 0.06814 Eigenvalues --- 0.07007 0.07110 0.07377 0.08095 0.08437 Eigenvalues --- 0.08879 0.09784 0.10020 0.10354 0.11070 Eigenvalues --- 0.11601 0.11883 0.11965 0.12139 0.12481 Eigenvalues --- 0.12727 0.12877 0.13189 0.13789 0.13848 Eigenvalues --- 0.13991 0.14426 0.14773 0.14844 0.15186 Eigenvalues --- 0.17044 0.17900 0.18117 0.19661 0.20342 Eigenvalues --- 0.22720 0.24170 0.24563 0.24994 0.26243 Eigenvalues --- 0.27554 0.31628 0.32630 0.32754 0.32851 Eigenvalues --- 0.33027 0.33057 0.33106 0.33199 0.33350 Eigenvalues --- 0.33523 0.33751 0.33991 0.34031 0.34171 Eigenvalues --- 0.34232 0.34242 0.34350 0.34383 0.34683 Eigenvalues --- 0.34808 0.34820 0.35202 0.35241 0.35428 Eigenvalues --- 0.35498 0.36408 0.39025 0.39496 0.40775 Eigenvectors required to have negative eigenvalues: R24 R7 R10 D20 R5 1 -0.71881 0.44193 0.39610 0.12337 -0.11561 A44 D26 D22 D8 A9 1 -0.08559 0.07835 -0.07772 0.07154 -0.07052 RFO step: Lambda0=2.477983096D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022420 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85759 -0.00000 0.00000 0.00000 0.00000 2.85759 R2 2.89361 0.00000 0.00000 0.00000 0.00000 2.89361 R3 2.08355 0.00000 0.00000 -0.00000 -0.00000 2.08355 R4 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 R5 2.72276 -0.00000 0.00000 -0.00000 -0.00000 2.72276 R6 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R7 4.44304 0.00000 0.00000 0.00001 0.00001 4.44305 R8 2.06648 0.00000 0.00000 -0.00000 -0.00000 2.06648 R9 2.07135 -0.00000 0.00000 -0.00000 -0.00000 2.07135 R10 2.40293 0.00000 0.00000 0.00000 0.00000 2.40293 R11 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 R12 2.89845 0.00000 0.00000 -0.00000 -0.00000 2.89845 R13 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 R14 2.07944 0.00000 0.00000 0.00000 0.00000 2.07945 R15 2.07967 0.00000 0.00000 -0.00000 -0.00000 2.07967 R16 2.89907 -0.00000 0.00000 -0.00000 -0.00000 2.89907 R17 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 R18 2.89555 0.00000 0.00000 0.00000 0.00000 2.89556 R19 2.07752 0.00000 0.00000 -0.00000 -0.00000 2.07752 R20 2.07346 0.00000 0.00000 -0.00000 -0.00000 2.07346 R21 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 R22 2.07180 -0.00000 0.00000 -0.00000 -0.00000 2.07180 R23 5.43293 0.00000 0.00000 -0.00003 -0.00003 5.43290 R24 2.68417 0.00000 0.00000 0.00002 0.00002 2.68419 R25 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R26 2.93319 0.00000 0.00000 -0.00000 -0.00000 2.93319 R27 2.92746 -0.00000 0.00000 -0.00000 -0.00000 2.92746 R28 2.93342 0.00000 0.00000 0.00000 0.00000 2.93342 R29 2.07804 0.00000 0.00000 0.00000 0.00000 2.07804 R30 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 R31 2.07402 0.00000 0.00000 0.00000 0.00000 2.07402 R32 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 R33 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 R34 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 R35 2.07393 -0.00000 0.00000 -0.00000 -0.00000 2.07393 R36 2.07328 -0.00000 0.00000 -0.00000 -0.00000 2.07328 R37 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A1 2.03140 0.00000 0.00000 -0.00001 -0.00001 2.03139 A2 1.80898 -0.00000 0.00000 0.00001 0.00001 1.80899 A3 1.91229 -0.00000 0.00000 -0.00001 -0.00001 1.91229 A4 1.91351 0.00000 0.00000 0.00000 0.00000 1.91351 A5 1.93148 0.00000 0.00000 0.00000 0.00000 1.93148 A6 1.85471 -0.00000 0.00000 0.00001 0.00001 1.85472 A7 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 A8 1.98615 0.00000 0.00000 0.00001 0.00001 1.98616 A9 1.81689 -0.00000 0.00000 -0.00002 -0.00002 1.81687 A10 2.00771 0.00000 0.00000 0.00000 0.00000 2.00772 A11 1.93659 0.00000 0.00000 0.00001 0.00001 1.93660 A12 1.60116 -0.00000 0.00000 -0.00000 -0.00000 1.60115 A13 1.99821 0.00000 0.00000 0.00001 0.00001 1.99822 A14 1.99015 -0.00000 0.00000 0.00000 0.00000 1.99015 A15 1.81207 -0.00000 0.00000 -0.00003 -0.00003 1.81204 A16 1.93368 -0.00000 0.00000 0.00000 0.00000 1.93368 A17 1.90105 0.00000 0.00000 0.00002 0.00002 1.90107 A18 1.81264 0.00000 0.00000 -0.00000 -0.00000 1.81264 A19 1.90372 0.00000 0.00000 0.00000 0.00000 1.90372 A20 1.97156 -0.00000 0.00000 -0.00001 -0.00001 1.97155 A21 1.90347 0.00000 0.00000 -0.00000 -0.00000 1.90347 A22 1.90590 0.00000 0.00000 0.00000 0.00000 1.90590 A23 1.85777 -0.00000 0.00000 0.00001 0.00001 1.85777 A24 1.91791 0.00000 0.00000 0.00000 0.00000 1.91792 A25 1.91146 -0.00000 0.00000 -0.00000 -0.00000 1.91146 A26 1.90758 -0.00000 0.00000 -0.00000 -0.00000 1.90758 A27 1.97921 0.00000 0.00000 0.00000 0.00000 1.97922 A28 1.85042 0.00000 0.00000 0.00000 0.00000 1.85042 A29 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A30 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A31 1.90554 0.00000 0.00000 0.00000 0.00000 1.90554 A32 1.97689 -0.00000 0.00000 -0.00000 -0.00000 1.97689 A33 1.90539 0.00000 0.00000 -0.00000 -0.00000 1.90539 A34 1.90996 0.00000 0.00000 -0.00000 -0.00000 1.90996 A35 1.85107 -0.00000 0.00000 0.00000 0.00000 1.85107 A36 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A37 1.93963 0.00000 0.00000 0.00000 0.00000 1.93963 A38 1.93970 -0.00000 0.00000 -0.00000 -0.00000 1.93970 A39 1.94561 0.00000 0.00000 0.00000 0.00000 1.94561 A40 1.87645 -0.00000 0.00000 -0.00000 -0.00000 1.87645 A41 1.87975 -0.00000 0.00000 -0.00000 -0.00000 1.87975 A42 1.87967 -0.00000 0.00000 -0.00000 -0.00000 1.87967 A43 1.97885 -0.00000 0.00000 0.00012 0.00012 1.97896 A44 1.98210 -0.00000 0.00000 -0.00001 -0.00001 1.98210 A45 1.93675 -0.00000 0.00000 0.00000 0.00000 1.93675 A46 1.89404 0.00000 0.00000 0.00000 0.00000 1.89404 A47 1.95098 -0.00000 0.00000 -0.00001 -0.00001 1.95098 A48 1.89435 -0.00000 0.00000 -0.00000 -0.00000 1.89435 A49 1.89655 0.00000 0.00000 0.00001 0.00001 1.89655 A50 1.88982 -0.00000 0.00000 -0.00000 -0.00000 1.88982 A51 1.97445 0.00000 0.00000 -0.00000 -0.00000 1.97445 A52 1.92294 0.00000 0.00000 0.00001 0.00001 1.92295 A53 1.91309 -0.00000 0.00000 -0.00000 -0.00000 1.91309 A54 1.88308 -0.00000 0.00000 -0.00000 -0.00000 1.88308 A55 1.88893 -0.00000 0.00000 -0.00000 -0.00000 1.88893 A56 1.87853 0.00000 0.00000 0.00000 0.00000 1.87854 A57 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A58 1.97050 0.00000 0.00000 -0.00000 -0.00000 1.97049 A59 1.91748 -0.00000 0.00000 0.00000 0.00000 1.91749 A60 1.88925 -0.00000 0.00000 -0.00000 -0.00000 1.88925 A61 1.87879 0.00000 0.00000 -0.00000 -0.00000 1.87879 A62 1.88921 0.00000 0.00000 -0.00000 -0.00000 1.88921 A63 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A64 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A65 1.96988 -0.00000 0.00000 0.00000 0.00000 1.96988 A66 1.88040 -0.00000 0.00000 -0.00000 -0.00000 1.88039 A67 1.88715 -0.00000 0.00000 -0.00000 -0.00000 1.88715 A68 1.88119 0.00000 0.00000 0.00000 0.00000 1.88119 A69 1.13816 0.00000 0.00000 -0.00006 -0.00006 1.13810 A70 3.07578 -0.00000 0.00000 -0.00005 -0.00005 3.07572 A71 3.30505 -0.00000 0.00000 -0.00001 -0.00001 3.30503 D1 -3.02101 0.00000 0.00000 0.00014 0.00014 -3.02087 D2 -0.60232 0.00000 0.00000 0.00015 0.00015 -0.60216 D3 1.11397 -0.00000 0.00000 0.00014 0.00014 1.11412 D4 -0.91907 0.00000 0.00000 0.00014 0.00014 -0.91893 D5 1.49962 0.00000 0.00000 0.00016 0.00016 1.49977 D6 -3.06728 0.00000 0.00000 0.00014 0.00014 -3.06713 D7 1.05476 0.00000 0.00000 0.00015 0.00015 1.05491 D8 -2.80974 0.00000 0.00000 0.00017 0.00017 -2.80957 D9 -1.09344 -0.00000 0.00000 0.00015 0.00015 -1.09329 D10 0.95106 0.00000 0.00000 0.00032 0.00032 0.95138 D11 3.07391 0.00000 0.00000 0.00031 0.00031 3.07422 D12 -1.07126 0.00000 0.00000 0.00031 0.00031 -1.07095 D13 -1.09401 0.00000 0.00000 0.00031 0.00031 -1.09369 D14 1.02884 0.00000 0.00000 0.00031 0.00031 1.02915 D15 -3.11633 0.00000 0.00000 0.00031 0.00031 -3.11603 D16 -3.13431 0.00000 0.00000 0.00030 0.00030 -3.13401 D17 -1.01146 0.00000 0.00000 0.00030 0.00030 -1.01116 D18 1.12655 0.00000 0.00000 0.00030 0.00030 1.12685 D19 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14041 D20 -0.88790 0.00000 0.00000 0.00001 0.00001 -0.88789 D21 1.07240 -0.00000 0.00000 -0.00001 -0.00001 1.07239 D22 0.73279 0.00000 0.00000 -0.00002 -0.00002 0.73277 D23 2.98530 0.00000 0.00000 -0.00001 -0.00001 2.98529 D24 -1.33757 0.00000 0.00000 -0.00003 -0.00003 -1.33761 D25 -1.05445 -0.00000 0.00000 -0.00002 -0.00002 -1.05447 D26 1.19806 0.00000 0.00000 -0.00001 -0.00001 1.19805 D27 -3.12482 -0.00000 0.00000 -0.00003 -0.00003 -3.12485 D28 -0.52829 0.00000 0.00000 -0.00021 -0.00021 -0.52850 D29 -2.74857 0.00000 0.00000 -0.00019 -0.00019 -2.74877 D30 1.48022 0.00000 0.00000 -0.00020 -0.00020 1.48002 D31 1.63218 0.00000 0.00000 0.00010 0.00010 1.63227 D32 -0.54124 0.00000 0.00000 0.00010 0.00010 -0.54113 D33 -2.59707 0.00000 0.00000 0.00008 0.00008 -2.59699 D34 -0.99915 -0.00000 0.00000 -0.00002 -0.00002 -0.99916 D35 1.02097 -0.00000 0.00000 -0.00002 -0.00002 1.02095 D36 -3.13267 -0.00000 0.00000 -0.00002 -0.00002 -3.13269 D37 1.12246 -0.00000 0.00000 -0.00002 -0.00002 1.12244 D38 -3.14060 -0.00000 0.00000 -0.00002 -0.00002 -3.14062 D39 -1.01106 -0.00000 0.00000 -0.00002 -0.00002 -1.01108 D40 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12909 D41 -1.10895 0.00000 0.00000 -0.00001 -0.00001 -1.10897 D42 1.02059 0.00000 0.00000 -0.00001 -0.00001 1.02058 D43 0.40987 -0.00000 0.00000 -0.00044 -0.00044 0.40943 D44 -1.64170 -0.00000 0.00000 -0.00044 -0.00044 -1.64215 D45 2.57980 -0.00000 0.00000 -0.00045 -0.00045 2.57936 D46 1.01474 0.00000 0.00000 -0.00003 -0.00003 1.01471 D47 -3.13551 0.00000 0.00000 -0.00003 -0.00003 -3.13553 D48 -1.00166 0.00000 0.00000 -0.00003 -0.00003 -1.00169 D49 -1.12192 -0.00000 0.00000 -0.00003 -0.00003 -1.12195 D50 1.01102 -0.00000 0.00000 -0.00003 -0.00003 1.01100 D51 -3.13832 -0.00000 0.00000 -0.00003 -0.00003 -3.13835 D52 -3.13743 0.00000 0.00000 -0.00003 -0.00003 -3.13746 D53 -1.00449 0.00000 0.00000 -0.00003 -0.00003 -1.00452 D54 1.12935 -0.00000 0.00000 -0.00003 -0.00003 1.12932 D55 -1.04215 -0.00000 0.00000 -0.00004 -0.00004 -1.04219 D56 1.04683 -0.00000 0.00000 -0.00004 -0.00004 1.04680 D57 -3.13928 -0.00000 0.00000 -0.00004 -0.00004 -3.13932 D58 1.08832 -0.00000 0.00000 -0.00003 -0.00003 1.08829 D59 -3.10587 -0.00000 0.00000 -0.00004 -0.00004 -3.10591 D60 -1.00880 -0.00000 0.00000 -0.00004 -0.00004 -1.00884 D61 3.11018 0.00000 0.00000 -0.00003 -0.00003 3.11014 D62 -1.08402 0.00000 0.00000 -0.00003 -0.00003 -1.08406 D63 1.01305 -0.00000 0.00000 -0.00003 -0.00003 1.01302 D64 0.08266 0.00000 0.00000 0.00043 0.00043 0.08309 D65 1.15632 0.00000 0.00000 -0.00003 -0.00003 1.15629 D66 -3.04690 0.00000 0.00000 -0.00003 -0.00003 -3.04693 D67 -0.96392 0.00000 0.00000 -0.00003 -0.00003 -0.96395 D68 3.08129 -0.00000 0.00000 -0.00003 -0.00003 3.08126 D69 -1.09257 -0.00000 0.00000 -0.00003 -0.00003 -1.09260 D70 0.97150 0.00000 0.00000 -0.00003 -0.00003 0.97148 D71 1.00151 -0.00000 0.00000 -0.00004 -0.00004 1.00148 D72 3.11084 -0.00000 0.00000 -0.00004 -0.00004 3.11080 D73 -1.10828 0.00000 0.00000 -0.00003 -0.00003 -1.10831 D74 -1.05003 -0.00000 0.00000 -0.00004 -0.00004 -1.05007 D75 1.05929 -0.00000 0.00000 -0.00004 -0.00004 1.05926 D76 3.12337 0.00000 0.00000 -0.00003 -0.00003 3.12334 D77 1.03613 0.00000 0.00000 -0.00005 -0.00005 1.03609 D78 -3.13739 0.00000 0.00000 -0.00005 -0.00005 -3.13744 D79 -1.02678 0.00000 0.00000 -0.00005 -0.00005 -1.02683 D80 -3.14064 -0.00000 0.00000 -0.00005 -0.00005 -3.14068 D81 -1.03097 -0.00000 0.00000 -0.00005 -0.00005 -1.03102 D82 1.07963 -0.00000 0.00000 -0.00005 -0.00005 1.07958 D83 -1.08481 0.00000 0.00000 -0.00004 -0.00004 -1.08485 D84 1.02485 0.00000 0.00000 -0.00004 -0.00004 1.02481 D85 3.13546 0.00000 0.00000 -0.00004 -0.00004 3.13542 D86 -0.99072 -0.00000 0.00000 -0.00003 -0.00003 -0.99075 D87 1.07960 -0.00000 0.00000 -0.00004 -0.00004 1.07956 D88 -3.09609 -0.00000 0.00000 -0.00003 -0.00003 -3.09612 D89 -3.13402 -0.00000 0.00000 -0.00003 -0.00003 -3.13405 D90 -1.06370 -0.00000 0.00000 -0.00004 -0.00004 -1.06374 D91 1.04380 -0.00000 0.00000 -0.00003 -0.00003 1.04376 D92 1.09474 0.00000 0.00000 -0.00003 -0.00003 1.09471 D93 -3.11812 0.00000 0.00000 -0.00004 -0.00004 -3.11816 D94 -1.01063 0.00000 0.00000 -0.00003 -0.00003 -1.01066 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000973 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-8.330576D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5312 -DE/DX = 0.0 ! ! R3 R(1,20) 1.1026 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0978 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4408 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,37) 2.3512 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0935 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0961 -DE/DX = 0.0 ! ! R10 R(3,22) 1.2716 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1005 -DE/DX = 0.0 ! ! R12 R(7,9) 1.5338 -DE/DX = 0.0 ! ! R13 R(7,19) 1.0966 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1004 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1005 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5341 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0995 -DE/DX = 0.0 ! ! R18 R(12,14) 1.5323 -DE/DX = 0.0 ! ! R19 R(12,18) 1.0994 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0972 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0972 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0963 -DE/DX = 0.0 ! ! R23 R(19,37) 2.875 -DE/DX = 0.0 ! ! R24 R(22,23) 1.4204 -DE/DX = 0.0 ! ! R25 R(23,24) 1.3873 -DE/DX = 0.0 ! ! R26 R(24,25) 1.5522 -DE/DX = 0.0 ! ! R27 R(24,29) 1.5491 -DE/DX = 0.0 ! ! R28 R(24,33) 1.5523 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0997 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0974 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0975 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0976 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0995 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0973 -DE/DX = 0.0 ! ! R35 R(33,34) 1.0975 -DE/DX = 0.0 ! ! R36 R(33,35) 1.0971 -DE/DX = 0.0 ! ! R37 R(33,36) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,7) 116.3908 -DE/DX = 0.0 ! ! A2 A(2,1,20) 103.6468 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.5664 -DE/DX = 0.0 ! ! A4 A(7,1,20) 109.6362 -DE/DX = 0.0 ! ! A5 A(7,1,21) 110.6658 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.2671 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.4266 -DE/DX = 0.0 ! ! A8 A(1,2,6) 113.7978 -DE/DX = 0.0 ! ! A9 A(1,2,37) 104.1 -DE/DX = 0.0 ! ! A10 A(3,2,6) 115.0335 -DE/DX = 0.0 ! ! A11 A(3,2,37) 110.9585 -DE/DX = 0.0 ! ! A12 A(6,2,37) 91.7396 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.4891 -DE/DX = 0.0 ! ! A14 A(2,3,5) 114.0274 -DE/DX = 0.0 ! ! A15 A(2,3,22) 103.8238 -DE/DX = 0.0 ! ! A16 A(4,3,5) 110.7916 -DE/DX = 0.0 ! ! A17 A(4,3,22) 108.9222 -DE/DX = 0.0 ! ! A18 A(5,3,22) 103.8568 -DE/DX = 0.0 ! ! A19 A(1,7,8) 109.0749 -DE/DX = 0.0 ! ! A20 A(1,7,9) 112.9621 -DE/DX = 0.0 ! ! A21 A(1,7,19) 109.0608 -DE/DX = 0.0 ! ! A22 A(8,7,9) 109.2003 -DE/DX = 0.0 ! ! A23 A(8,7,19) 106.4422 -DE/DX = 0.0 ! ! A24 A(9,7,19) 109.8884 -DE/DX = 0.0 ! ! A25 A(7,9,10) 109.5184 -DE/DX = 0.0 ! ! A26 A(7,9,11) 109.2963 -DE/DX = 0.0 ! ! A27 A(7,9,12) 113.4005 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.021 -DE/DX = 0.0 ! ! A29 A(10,9,12) 109.1951 -DE/DX = 0.0 ! ! A30 A(11,9,12) 109.1442 -DE/DX = 0.0 ! ! A31 A(9,12,13) 109.1795 -DE/DX = 0.0 ! ! A32 A(9,12,14) 113.2675 -DE/DX = 0.0 ! ! A33 A(9,12,18) 109.1708 -DE/DX = 0.0 ! ! A34 A(13,12,14) 109.4327 -DE/DX = 0.0 ! ! A35 A(13,12,18) 106.0587 -DE/DX = 0.0 ! ! A36 A(14,12,18) 109.4777 -DE/DX = 0.0 ! ! A37 A(12,14,15) 111.1324 -DE/DX = 0.0 ! ! A38 A(12,14,16) 111.1365 -DE/DX = 0.0 ! ! A39 A(12,14,17) 111.4754 -DE/DX = 0.0 ! ! A40 A(15,14,16) 107.5126 -DE/DX = 0.0 ! ! A41 A(15,14,17) 107.7016 -DE/DX = 0.0 ! ! A42 A(16,14,17) 107.697 -DE/DX = 0.0 ! ! A43 A(7,19,37) 113.3796 -DE/DX = 0.0 ! ! A44 A(22,23,24) 113.5662 -DE/DX = 0.0 ! ! A45 A(23,24,25) 110.9676 -DE/DX = 0.0 ! ! A46 A(23,24,29) 108.5204 -DE/DX = 0.0 ! ! A47 A(23,24,33) 111.7832 -DE/DX = 0.0 ! ! A48 A(25,24,29) 108.5381 -DE/DX = 0.0 ! ! A49 A(25,24,33) 108.6642 -DE/DX = 0.0 ! ! A50 A(29,24,33) 108.2789 -DE/DX = 0.0 ! ! A51 A(24,25,26) 113.1278 -DE/DX = 0.0 ! ! A52 A(24,25,27) 110.1765 -DE/DX = 0.0 ! ! A53 A(24,25,28) 109.6122 -DE/DX = 0.0 ! ! A54 A(26,25,27) 107.8927 -DE/DX = 0.0 ! ! A55 A(26,25,28) 108.2278 -DE/DX = 0.0 ! ! A56 A(27,25,28) 107.632 -DE/DX = 0.0 ! ! A57 A(24,29,30) 109.7843 -DE/DX = 0.0 ! ! A58 A(24,29,31) 112.9011 -DE/DX = 0.0 ! ! A59 A(24,29,32) 109.8638 -DE/DX = 0.0 ! ! A60 A(30,29,31) 108.2459 -DE/DX = 0.0 ! ! A61 A(30,29,32) 107.6466 -DE/DX = 0.0 ! ! A62 A(31,29,32) 108.244 -DE/DX = 0.0 ! ! A63 A(24,33,34) 109.6862 -DE/DX = 0.0 ! ! A64 A(24,33,35) 110.4756 -DE/DX = 0.0 ! ! A65 A(24,33,36) 112.8659 -DE/DX = 0.0 ! ! A66 A(34,33,35) 107.7387 -DE/DX = 0.0 ! ! A67 A(34,33,36) 108.1256 -DE/DX = 0.0 ! ! A68 A(35,33,36) 107.7841 -DE/DX = 0.0 ! ! A69 A(2,37,19) 65.212 -DE/DX = 0.0 ! ! A70 L(3,22,23,7,-1) 176.2291 -DE/DX = 0.0 ! ! A71 L(3,22,23,7,-2) 189.3653 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -173.0909 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -34.5102 -DE/DX = 0.0 ! ! D3 D(7,1,2,37) 63.826 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) -52.6589 -DE/DX = 0.0 ! ! D5 D(20,1,2,6) 85.9218 -DE/DX = 0.0 ! ! D6 D(20,1,2,37) -175.742 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 60.4333 -DE/DX = 0.0 ! ! D8 D(21,1,2,6) -160.986 -DE/DX = 0.0 ! ! D9 D(21,1,2,37) -62.6497 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 54.4918 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 176.1219 -DE/DX = 0.0 ! ! D12 D(2,1,7,19) -61.3789 -DE/DX = 0.0 ! ! D13 D(20,1,7,8) -62.682 -DE/DX = 0.0 ! ! D14 D(20,1,7,9) 58.948 -DE/DX = 0.0 ! ! D15 D(20,1,7,19) -178.5528 -DE/DX = 0.0 ! ! D16 D(21,1,7,8) -179.5826 -DE/DX = 0.0 ! ! D17 D(21,1,7,9) -57.9525 -DE/DX = 0.0 ! ! D18 D(21,1,7,19) 64.5467 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -179.9325 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -50.8732 -DE/DX = 0.0 ! ! D21 D(1,2,3,22) 61.4441 -DE/DX = 0.0 ! ! D22 D(6,2,3,4) 41.986 -DE/DX = 0.0 ! ! D23 D(6,2,3,5) 171.0453 -DE/DX = 0.0 ! ! D24 D(6,2,3,22) -76.6374 -DE/DX = 0.0 ! ! D25 D(37,2,3,4) -60.4155 -DE/DX = 0.0 ! ! D26 D(37,2,3,5) 68.6438 -DE/DX = 0.0 ! ! D27 D(37,2,3,22) -179.0389 -DE/DX = 0.0 ! ! D28 D(1,2,37,19) -30.2688 -DE/DX = 0.0 ! ! D29 D(3,2,37,19) -157.4817 -DE/DX = 0.0 ! ! D30 D(6,2,37,19) 84.8101 -DE/DX = 0.0 ! ! D31 D(2,3,23,24) 93.5168 -DE/DX = 0.0 ! ! D32 D(4,3,23,24) -31.0106 -DE/DX = 0.0 ! ! D33 D(5,3,23,24) -148.8013 -DE/DX = 0.0 ! ! D34 D(1,7,9,10) -57.247 -DE/DX = 0.0 ! ! D35 D(1,7,9,11) 58.4974 -DE/DX = 0.0 ! ! D36 D(1,7,9,12) -179.4889 -DE/DX = 0.0 ! ! D37 D(8,7,9,10) 64.3123 -DE/DX = 0.0 ! ! D38 D(8,7,9,11) -179.9433 -DE/DX = 0.0 ! ! D39 D(8,7,9,12) -57.9296 -DE/DX = 0.0 ! ! D40 D(19,7,9,10) -179.2827 -DE/DX = 0.0 ! ! D41 D(19,7,9,11) -63.5383 -DE/DX = 0.0 ! ! D42 D(19,7,9,12) 58.4754 -DE/DX = 0.0 ! ! D43 D(1,7,19,37) 23.4841 -DE/DX = 0.0 ! ! D44 D(8,7,19,37) -94.0626 -DE/DX = 0.0 ! ! D45 D(9,7,19,37) 147.8118 -DE/DX = 0.0 ! ! D46 D(7,9,12,13) 58.1402 -DE/DX = 0.0 ! ! D47 D(7,9,12,14) -179.6512 -DE/DX = 0.0 ! ! D48 D(7,9,12,18) -57.3911 -DE/DX = 0.0 ! ! D49 D(10,9,12,13) -64.2811 -DE/DX = 0.0 ! ! D50 D(10,9,12,14) 57.9274 -DE/DX = 0.0 ! ! D51 D(10,9,12,18) -179.8125 -DE/DX = 0.0 ! ! D52 D(11,9,12,13) -179.7614 -DE/DX = 0.0 ! ! D53 D(11,9,12,14) -57.5529 -DE/DX = 0.0 ! ! D54 D(11,9,12,18) 64.7073 -DE/DX = 0.0 ! ! D55 D(9,12,14,15) -59.711 -DE/DX = 0.0 ! ! D56 D(9,12,14,16) 59.9791 -DE/DX = 0.0 ! ! D57 D(9,12,14,17) -179.8675 -DE/DX = 0.0 ! ! D58 D(13,12,14,15) 62.3564 -DE/DX = 0.0 ! ! D59 D(13,12,14,16) -177.9535 -DE/DX = 0.0 ! ! D60 D(13,12,14,17) -57.8001 -DE/DX = 0.0 ! ! D61 D(18,12,14,15) 178.2 -DE/DX = 0.0 ! ! D62 D(18,12,14,16) -62.1099 -DE/DX = 0.0 ! ! D63 D(18,12,14,17) 58.0435 -DE/DX = 0.0 ! ! D64 D(7,19,37,2) 4.7359 -DE/DX = 0.0 ! ! D65 D(22,23,24,25) 66.2523 -DE/DX = 0.0 ! ! D66 D(22,23,24,29) -174.5744 -DE/DX = 0.0 ! ! D67 D(22,23,24,33) -55.2285 -DE/DX = 0.0 ! ! D68 D(23,24,25,26) 176.545 -DE/DX = 0.0 ! ! D69 D(23,24,25,27) -62.5996 -DE/DX = 0.0 ! ! D70 D(23,24,25,28) 55.6631 -DE/DX = 0.0 ! ! D71 D(29,24,25,26) 57.3824 -DE/DX = 0.0 ! ! D72 D(29,24,25,27) 178.2378 -DE/DX = 0.0 ! ! D73 D(29,24,25,28) -63.4995 -DE/DX = 0.0 ! ! D74 D(33,24,25,26) -60.1624 -DE/DX = 0.0 ! ! D75 D(33,24,25,27) 60.693 -DE/DX = 0.0 ! ! D76 D(33,24,25,28) 178.9558 -DE/DX = 0.0 ! ! D77 D(23,24,29,30) 59.3661 -DE/DX = 0.0 ! ! D78 D(23,24,29,31) -179.7592 -DE/DX = 0.0 ! ! D79 D(23,24,29,32) -58.8304 -DE/DX = 0.0 ! ! D80 D(25,24,29,30) -179.9452 -DE/DX = 0.0 ! ! D81 D(25,24,29,31) -59.0704 -DE/DX = 0.0 ! ! D82 D(25,24,29,32) 61.8583 -DE/DX = 0.0 ! ! D83 D(33,24,29,30) -62.1549 -DE/DX = 0.0 ! ! D84 D(33,24,29,31) 58.7198 -DE/DX = 0.0 ! ! D85 D(33,24,29,32) 179.6485 -DE/DX = 0.0 ! ! D86 D(23,24,33,34) -56.7642 -DE/DX = 0.0 ! ! D87 D(23,24,33,35) 61.8564 -DE/DX = 0.0 ! ! D88 D(23,24,33,36) -177.393 -DE/DX = 0.0 ! ! D89 D(25,24,33,34) -179.5662 -DE/DX = 0.0 ! ! D90 D(25,24,33,35) -60.9456 -DE/DX = 0.0 ! ! D91 D(25,24,33,36) 59.8051 -DE/DX = 0.0 ! ! D92 D(29,24,33,34) 62.7242 -DE/DX = 0.0 ! ! D93 D(29,24,33,35) -178.6552 -DE/DX = 0.0 ! ! D94 D(29,24,33,36) -57.9046 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051386 -0.307536 0.198399 2 6 0 0.175657 -0.098526 1.690889 3 6 0 1.494190 0.141428 2.219911 4 1 0 1.528702 0.284728 3.303468 5 1 0 2.243560 -0.591914 1.900358 6 1 0 -0.611071 0.523950 2.114416 7 6 0 -1.371514 -0.397137 -0.360171 8 1 0 -1.935765 0.495995 -0.051967 9 6 0 -1.407894 -0.514051 -1.889068 10 1 0 -0.884874 0.344760 -2.336016 11 1 0 -0.844860 -1.407401 -2.198984 12 6 0 -2.829480 -0.591981 -2.460520 13 1 0 -3.391209 0.302362 -2.154794 14 6 0 -2.862071 -0.717238 -3.987306 15 1 0 -2.373940 0.141418 -4.465167 16 1 0 -2.339247 -1.622232 -4.321288 17 1 0 -3.890416 -0.768250 -4.363984 18 1 0 -3.352756 -1.448103 -2.011223 19 1 0 -1.880242 -1.257012 0.091944 20 1 0 0.563291 0.569695 -0.230638 21 1 0 0.640815 -1.184140 -0.100416 22 1 0 1.859045 1.217875 1.649782 23 8 0 2.335854 2.277751 0.833168 24 6 0 2.131150 3.535617 1.381432 25 6 0 2.979141 3.725654 2.667531 26 1 0 2.890144 4.733374 3.098594 27 1 0 2.671724 3.002770 3.433867 28 1 0 4.037211 3.541050 2.441771 29 6 0 2.564542 4.601145 0.343801 30 1 0 1.975802 4.485719 -0.575266 31 1 0 2.435658 5.630505 0.708201 32 1 0 3.620738 4.459000 0.082320 33 6 0 0.637884 3.775576 1.731017 34 1 0 0.021315 3.637641 0.833646 35 1 0 0.299014 3.052894 2.483744 36 1 0 0.448046 4.784460 2.124701 37 35 0 -0.762924 -2.042915 2.621664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512169 0.000000 3 C 2.523839 1.440824 0.000000 4 H 3.489225 2.139632 1.093536 0.000000 5 H 2.789832 2.136242 1.096111 1.802287 0.000000 6 H 2.191196 1.088941 2.142330 2.459614 3.072440 7 C 1.531232 2.586456 3.893473 4.722123 4.268101 8 H 2.158035 2.801626 4.129376 4.827640 4.739396 9 C 2.555321 3.936545 5.073013 6.018644 5.262977 10 H 2.779448 4.187743 5.143711 6.134552 5.348955 11 H 2.785750 4.229151 5.234181 6.226883 5.196918 12 C 3.930668 5.148645 6.413926 7.279143 6.689768 13 H 4.214374 5.260468 6.559807 7.348364 6.999614 14 C 5.116269 6.469350 7.631766 8.569609 7.794085 15 H 5.275662 6.667462 7.723516 8.694989 7.898037 16 H 5.279311 6.692734 7.784152 8.759819 7.795675 17 H 6.046934 7.324137 8.553899 9.448038 8.769193 18 H 4.215627 5.289300 6.627367 7.421407 6.881299 19 H 2.155000 2.850515 4.227372 4.930694 4.551753 20 H 1.102567 2.071002 2.656158 3.674660 2.951912 21 H 1.097794 2.145624 2.805226 3.812131 2.631087 22 H 2.775071 2.137381 1.271576 1.927321 1.867077 23 O 3.507911 3.323979 2.682412 3.275060 3.063069 24 C 4.527119 4.138443 3.553770 3.824322 4.161542 25 C 5.561923 4.841251 3.905397 3.787897 4.446463 26 H 6.471511 5.718158 4.879215 4.656817 5.496593 27 H 5.319075 4.345845 3.323787 2.951484 3.931505 28 H 5.977553 5.359286 4.251307 4.199854 4.537809 29 C 5.516543 5.441354 4.955252 5.335171 5.430816 30 H 5.222760 5.421373 5.188239 5.735224 5.655331 31 H 6.419110 6.236592 5.770753 6.011265 6.338505 32 H 5.955973 5.935244 5.266206 5.672473 5.541987 33 C 4.400534 3.901786 3.765543 3.930926 4.656376 34 H 3.996106 3.836356 4.039133 4.428798 4.895445 35 H 4.071438 3.251966 3.158273 3.137965 4.172076 36 H 5.458608 4.909780 4.760381 4.775447 5.672706 37 Br 3.089799 2.351154 3.166596 3.336815 3.415352 6 7 8 9 10 6 H 0.000000 7 C 2.747773 0.000000 8 H 2.539451 1.100479 0.000000 9 C 4.211918 1.533793 2.161893 0.000000 10 H 4.462446 2.165917 2.518755 1.100395 0.000000 11 H 4.731827 2.163153 3.069638 1.100513 1.757966 12 C 5.205447 2.564195 2.789901 1.534124 2.162055 13 H 5.099453 2.790902 2.564701 2.161175 2.513236 14 C 6.621069 3.934505 4.221004 2.560960 2.786379 15 H 6.822386 4.259800 4.449051 2.828280 2.606137 16 H 7.000784 4.257677 4.782969 2.830402 3.150486 17 H 7.375199 4.744799 4.900252 3.514647 3.792721 18 H 5.331672 2.784928 3.102590 2.160987 3.067620 19 H 2.978760 1.096629 1.759780 2.167836 3.074316 20 H 2.623070 2.166798 2.506519 2.794721 2.565228 21 H 3.064355 2.176308 3.076356 2.800983 3.108564 22 H 2.607468 4.133362 4.221095 5.118195 4.917113 23 O 3.660845 4.724793 4.712202 5.405588 4.914598 24 C 4.138499 5.546926 5.275768 6.294506 5.753032 25 C 4.842155 6.715102 6.479404 7.614708 7.169139 26 H 5.562945 7.513117 7.153378 8.419345 7.940131 27 H 4.319982 6.503989 6.297930 7.572646 7.280520 28 H 5.551269 7.253586 7.153149 8.052899 7.567724 29 C 5.462885 6.400854 6.104232 6.850634 6.098910 30 H 5.442601 5.923941 5.611782 6.178444 5.332096 31 H 6.110393 7.208914 6.786043 7.698978 6.944947 32 H 6.125539 6.978570 6.826285 7.341985 6.563220 33 C 3.504276 5.081563 4.534132 5.974205 5.534442 34 H 3.425690 4.432223 3.805839 5.166465 4.659507 35 H 2.712971 4.772968 4.238136 5.895601 5.653819 36 H 4.390191 6.027796 5.367622 6.901382 6.433165 37 Br 2.620908 3.459813 3.869099 4.806258 5.504040 11 12 13 14 15 11 H 0.000000 12 C 2.161488 0.000000 13 H 3.067431 1.099480 0.000000 14 C 2.782725 1.532262 2.162792 0.000000 15 H 3.142055 2.182659 2.529538 1.097230 0.000000 16 H 2.604519 2.182706 3.082918 1.097225 1.769849 17 H 3.790931 2.186283 2.505183 1.096350 1.771280 18 H 2.515245 1.099377 1.756763 2.163293 3.083261 19 H 2.518528 2.803282 3.124499 4.230321 4.792348 20 H 3.125089 4.222885 4.405895 5.244221 5.171265 21 H 2.580903 4.238360 4.763126 5.253201 5.467806 22 H 5.386666 6.492490 6.548139 7.603312 7.514621 23 O 5.735088 6.764941 6.754949 7.695801 7.403947 24 C 6.790392 7.510360 7.311311 8.475988 8.123985 25 C 8.040784 8.870117 8.692244 9.906862 9.611328 26 H 8.928813 9.590477 9.310604 10.630481 10.295976 27 H 7.971511 8.827757 8.676664 9.976731 9.800042 28 H 8.358133 9.394991 9.316595 10.347277 10.018291 29 C 7.361548 7.995514 7.758446 8.745960 8.209991 30 H 6.732121 7.240715 6.985713 7.881484 7.274925 31 H 8.291299 8.745387 8.398704 9.508289 8.945728 32 H 7.717549 8.578097 8.452793 9.240244 8.675098 33 C 6.671333 6.976185 6.587589 8.070581 7.789152 34 H 5.949752 6.071925 5.630291 7.107775 6.785149 35 H 6.567390 6.893354 6.534463 8.129012 7.994294 36 H 7.661918 7.789258 7.289935 8.864659 8.540949 37 Br 4.863048 5.674897 5.934876 7.059909 7.588798 16 17 18 19 20 16 H 0.000000 17 H 1.771225 0.000000 18 H 2.528621 2.507342 0.000000 19 H 4.452043 4.912737 2.574514 0.000000 20 H 5.473818 6.221749 4.751570 3.067861 0.000000 21 H 5.185408 6.235627 4.435028 2.529435 1.760370 22 H 7.832339 8.553735 6.904583 4.747019 2.373835 23 O 7.977146 8.663427 7.371081 5.551525 2.681626 24 C 8.894316 9.369756 8.149895 6.381483 3.722048 25 C 10.282448 10.808710 9.420798 7.421200 4.918922 26 H 11.081286 11.486250 10.163400 8.226861 5.816722 27 H 10.326806 10.866866 9.260327 7.073514 4.877904 28 H 10.632858 11.302020 9.966565 7.972411 5.295172 29 C 9.194597 9.626013 8.783732 7.357821 4.537353 30 H 8.364173 8.739055 8.103441 6.949331 4.177224 31 H 10.034823 10.329102 9.539795 8.151359 5.477132 32 H 9.586165 10.174045 9.375842 7.933074 4.957077 33 C 8.638868 8.848780 7.564152 5.861268 3.759166 34 H 7.733813 7.856773 6.733679 5.303175 3.292223 35 H 8.667507 8.890661 7.334789 5.389355 3.688358 36 H 9.506076 9.579033 8.390280 6.786192 4.829611 37 Br 7.132065 7.759205 5.340849 2.874983 4.089035 21 22 23 24 25 21 H 0.000000 22 H 3.212001 0.000000 23 O 3.966034 1.420402 0.000000 24 C 5.166534 2.349038 1.387344 0.000000 25 C 6.102080 2.929059 2.423867 1.552178 0.000000 26 H 7.092962 3.939665 3.386662 2.226958 1.099652 27 H 5.843455 2.651275 2.720680 2.188296 1.097423 28 H 6.350247 3.281585 2.660478 2.181151 1.097524 29 C 6.112902 3.694567 2.385359 1.549147 2.517559 30 H 5.844225 3.955158 2.643567 2.180709 3.478523 31 H 7.093286 4.548666 3.356566 2.221378 2.786181 32 H 6.384227 4.008165 2.640557 2.181559 2.762745 33 C 5.287054 2.835431 2.435717 1.552299 2.522110 34 H 4.950335 3.146203 2.684472 2.182173 3.481324 35 H 4.974652 2.548820 2.733855 2.191993 2.769380 36 H 6.372792 3.864841 3.393444 2.223712 2.796815 37 Br 3.180833 4.295583 5.609751 6.405768 6.876158 26 27 28 29 30 26 H 0.000000 27 H 1.776261 0.000000 28 H 1.780117 1.771597 0.000000 29 C 2.777119 3.480632 2.773812 0.000000 30 H 3.794022 4.330889 3.774165 1.097553 0.000000 31 H 2.593334 3.793412 3.152151 1.099537 1.780250 32 H 3.115599 3.775460 2.565753 1.097327 1.771707 33 C 2.803626 2.762867 3.480747 2.513552 2.759215 34 H 3.815861 3.766813 4.326987 2.763384 2.554269 35 H 3.148970 2.556365 3.770170 3.479807 3.771226 36 H 2.629623 3.135774 3.811654 2.772141 3.116585 37 Br 7.713006 6.157551 7.365754 7.772016 7.768143 31 32 33 34 35 31 H 0.000000 32 H 1.780046 0.000000 33 C 2.778292 3.476016 0.000000 34 H 3.133097 3.767621 1.097478 0.000000 35 H 3.789707 4.333338 1.097133 1.772531 0.000000 36 H 2.583189 3.787244 1.099487 1.778796 1.774667 37 Br 8.530747 8.242552 6.050649 6.006726 5.207111 36 37 36 H 0.000000 37 Br 6.951724 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.741666 0.146200 -0.612201 2 6 0 0.004321 -1.032661 -0.028724 3 6 0 1.163344 -1.504122 -0.743121 4 1 0 1.664982 -2.358248 -0.279819 5 1 0 0.986275 -1.688167 -1.809063 6 1 0 0.116041 -0.989888 1.053626 7 6 0 -1.867581 0.731078 0.245065 8 1 0 -1.467947 0.986410 1.238117 9 6 0 -2.507183 1.978527 -0.377269 10 1 0 -1.733370 2.741925 -0.548455 11 1 0 -2.908312 1.724675 -1.370136 12 6 0 -3.628491 2.580212 0.479574 13 1 0 -3.227324 2.838001 1.470263 14 6 0 -4.270986 3.821182 -0.148933 15 1 0 -3.529342 4.614643 -0.304811 16 1 0 -4.713311 3.586258 -1.125182 17 1 0 -5.065477 4.227889 0.487743 18 1 0 -4.399725 1.816214 0.653169 19 1 0 -2.631638 -0.038821 0.406522 20 1 0 0.044744 0.904958 -0.758822 21 1 0 -1.110914 -0.111417 -1.613421 22 1 0 1.952662 -0.507235 -0.733204 23 8 0 2.712273 0.679130 -0.915064 24 6 0 3.674477 0.877303 0.064534 25 6 0 4.775803 -0.213936 -0.009853 26 1 0 5.589500 -0.056354 0.712851 27 1 0 4.341708 -1.203496 0.181640 28 1 0 5.210193 -0.230828 -1.017612 29 6 0 4.334432 2.259677 -0.166462 30 1 0 3.572421 3.048043 -0.117041 31 1 0 5.115936 2.489485 0.572063 32 1 0 4.785421 2.295153 -1.166200 33 6 0 3.057593 0.864224 1.488934 34 1 0 2.270186 1.625605 1.557815 35 1 0 2.599722 -0.110216 1.699937 36 1 0 3.797616 1.065218 2.276867 37 35 0 -1.626360 -2.718541 0.134412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4211030 0.2527369 0.1671933 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82817 -61.79029 -56.30976 -56.30784 -56.30776 Alpha occ. eigenvalues -- -19.01599 -10.21771 -10.18681 -10.16931 -10.16838 Alpha occ. eigenvalues -- -10.16603 -10.16442 -10.16320 -10.13893 -10.13854 Alpha occ. eigenvalues -- -10.13806 -10.13094 -8.50061 -6.45009 -6.44397 Alpha occ. eigenvalues -- -6.44390 -2.56646 -2.56482 -2.56476 -2.55989 Alpha occ. eigenvalues -- -2.55989 -0.88671 -0.79842 -0.76998 -0.72174 Alpha occ. eigenvalues -- -0.71686 -0.67054 -0.65763 -0.64991 -0.64985 Alpha occ. eigenvalues -- -0.59286 -0.56330 -0.54471 -0.49161 -0.46354 Alpha occ. eigenvalues -- -0.43308 -0.42534 -0.41666 -0.41269 -0.40428 Alpha occ. eigenvalues -- -0.40212 -0.39055 -0.38000 -0.36837 -0.36281 Alpha occ. eigenvalues -- -0.35920 -0.34888 -0.34483 -0.33339 -0.32847 Alpha occ. eigenvalues -- -0.32409 -0.31371 -0.31007 -0.30017 -0.30009 Alpha occ. eigenvalues -- -0.29876 -0.28731 -0.24720 -0.22892 -0.22740 Alpha occ. eigenvalues -- -0.16524 -0.15144 Alpha virt. eigenvalues -- -0.00867 0.09722 0.10431 0.12774 0.12842 Alpha virt. eigenvalues -- 0.13773 0.14408 0.15499 0.15874 0.16990 Alpha virt. eigenvalues -- 0.17265 0.18022 0.18237 0.18349 0.19229 Alpha virt. eigenvalues -- 0.20231 0.20610 0.20677 0.21280 0.21580 Alpha virt. eigenvalues -- 0.22026 0.22538 0.22841 0.23632 0.24241 Alpha virt. eigenvalues -- 0.24686 0.25867 0.27210 0.28383 0.28783 Alpha virt. eigenvalues -- 0.29656 0.30182 0.31621 0.32429 0.32840 Alpha virt. eigenvalues -- 0.35586 0.46236 0.46670 0.49724 0.50001 Alpha virt. eigenvalues -- 0.51129 0.52479 0.52940 0.53641 0.53948 Alpha virt. eigenvalues -- 0.54801 0.55562 0.56099 0.56253 0.57219 Alpha virt. eigenvalues -- 0.59321 0.60226 0.60587 0.61183 0.63126 Alpha virt. eigenvalues -- 0.63628 0.64420 0.65609 0.67832 0.69206 Alpha virt. eigenvalues -- 0.70284 0.71488 0.72570 0.74401 0.76085 Alpha virt. eigenvalues -- 0.76669 0.77398 0.77895 0.78518 0.81484 Alpha virt. eigenvalues -- 0.82867 0.85103 0.85485 0.86526 0.87125 Alpha 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0.005566 -0.000088 0.000591 31 H 0.651158 -0.031050 0.001247 0.000492 -0.000064 0.001026 32 H -0.031050 0.614403 0.007675 -0.000132 -0.000218 -0.000263 33 C 0.001247 0.007675 5.318682 0.350136 0.362882 0.316772 34 H 0.000492 -0.000132 0.350136 0.613284 -0.033049 -0.030055 35 H -0.000064 -0.000218 0.362882 -0.033049 0.598537 -0.032994 36 H 0.001026 -0.000263 0.316772 -0.030055 -0.032994 0.651446 37 Br 0.000000 0.000000 0.000002 0.000002 -0.000023 -0.000000 37 1 C -0.034177 2 C 0.122872 3 C -0.037398 4 H -0.000885 5 H -0.002540 6 H -0.032120 7 C -0.012954 8 H 0.000269 9 C 0.000280 10 H -0.000013 11 H 0.000055 12 C 0.000007 13 H 0.000001 14 C -0.000000 15 H -0.000000 16 H -0.000000 17 H -0.000000 18 H -0.000021 19 H 0.017092 20 H 0.003404 21 H -0.001155 22 H 0.001237 23 O -0.000047 24 C 0.000003 25 C 0.000000 26 H -0.000000 27 H -0.000001 28 H 0.000000 29 C -0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 C 0.000002 34 H 0.000002 35 H -0.000023 36 H -0.000000 37 Br 35.512977 Mulliken charges: 1 1 C -0.268895 2 C -0.019198 3 C -0.527883 4 H 0.124850 5 H 0.128454 6 H 0.168831 7 C -0.261791 8 H 0.124991 9 C -0.249503 10 H 0.127526 11 H 0.127171 12 C -0.247892 13 H 0.130038 14 C -0.447656 15 H 0.142268 16 H 0.142120 17 H 0.140608 18 H 0.131013 19 H 0.144644 20 H 0.162119 21 H 0.142775 22 H 0.306687 23 O -0.748568 24 C 0.404690 25 C -0.452468 26 H 0.103803 27 H 0.119601 28 H 0.113734 29 C -0.443644 30 H 0.114361 31 H 0.104581 32 H 0.114460 33 C -0.458285 34 H 0.114635 35 H 0.123577 36 H 0.105115 37 Br -0.536868 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035999 2 C 0.149633 3 C 0.032108 7 C 0.007845 9 C 0.005194 12 C 0.013159 14 C -0.022660 23 O -0.748568 24 C 0.404690 25 C -0.115331 29 C -0.110243 33 C -0.114959 37 Br -0.536868 Electronic spatial extent (au): = 6446.0361 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1378 Y= 4.7093 Z= 2.1418 Tot= 6.6247 Quadrupole moment (field-independent basis, Debye-Ang): XX= -135.9071 YY= -125.8422 ZZ= -105.0479 XY= -18.0008 XZ= 7.2724 YZ= 2.4949 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6414 YY= -3.5765 ZZ= 17.2179 XY= -18.0008 XZ= 7.2724 YZ= 2.4949 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -134.6250 YYY= -28.8994 ZZZ= 0.1350 XYY= 6.0325 XXY= -31.2200 XXZ= 15.4487 XZZ= -27.4075 YZZ= -28.1012 YYZ= 2.0956 XYZ= 1.5377 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5814.9385 YYYY= -2821.2009 ZZZZ= -402.8503 XXXY= 41.8814 XXXZ= 29.9537 YYYX= 29.8923 YYYZ= -0.9420 ZZZX= -11.5910 ZZZY= -10.9998 XXYY= -1463.6078 XXZZ= -990.8982 YYZZ= -512.8346 XXYZ= 15.5751 YYXZ= -2.5407 ZZXY= 29.1336 N-N= 1.105937870980D+03 E-N=-9.545713200946D+03 KE= 3.059925208286D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FTS\RB3LYP\6-31G(d)\C11H24Br1O1(1-)\BESSELMAN\22- Sep-2020\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcFC) SCRF=(PCM,So lvent=2-methyl-2-propanol) Geom=Connectivity FREQ\\C11H24OBr(-1) non-Z aitsev\\-1,1\C,0.0513858488,-0.3075358026,0.1983990851\C,0.1756568952, -0.098526249,1.6908891653\C,1.4941904814,0.1414278088,2.2199108201\H,1 .5287024088,0.2847281112,3.3034675407\H,2.2435595384,-0.5919142521,1.9 003583525\H,-0.6110710462,0.5239503116,2.1144158268\C,-1.3715141557,-0 .397136908,-0.3601706725\H,-1.9357653832,0.4959954803,-0.0519666466\C, -1.4078942926,-0.5140507349,-1.8890680985\H,-0.8848737069,0.3447599278 ,-2.3360161387\H,-0.8448596059,-1.4074006036,-2.1989839002\C,-2.829480 475,-0.5919808628,-2.4605199536\H,-3.3912086639,0.3023617153,-2.154793 8704\C,-2.8620710397,-0.7172384525,-3.9873055679\H,-2.3739403773,0.141 4176852,-4.4651668701\H,-2.3392465369,-1.6222323765,-4.3212878759\H,-3 .8904163303,-0.7682496621,-4.3639844567\H,-3.3527564848,-1.4481028922, -2.0112228009\H,-1.8802419399,-1.2570116549,0.0919438348\H,0.563290910 7,0.5696950988,-0.2306381876\H,0.6408150835,-1.1841396264,-0.100416075 6\H,1.8590450819,1.2178748715,1.6497817351\O,2.3358542385,2.27775133,0 .8331679141\C,2.1311496651,3.5356166474,1.3814316815\C,2.9791413325,3. 7256541926,2.6675314607\H,2.8901437585,4.7333739688,3.0985944521\H,2.6 717244324,3.0027703142,3.4338674587\H,4.0372112596,3.5410503029,2.4417 708968\C,2.5645421774,4.6011447777,0.3438006811\H,1.975801879,4.485718 9917,-0.5752659884\H,2.4356578868,5.6305048219,0.7082009113\H,3.620737 7549,4.4589998122,0.0823200174\C,0.6378838489,3.7755760088,1.731017260 2\H,0.021315266,3.6376408125,0.8336464291\H,0.2990138979,3.052893676,2 .4837438842\H,0.4480463578,4.7844596044,2.1247010572\Br,-0.7629244929, -2.0429152916,2.6216638699\\Version=ES64L-G16RevC.01\State=1-A\HF=-308 0.6449655\RMSD=5.150e-09\RMSF=4.840e-06\Dipole=-1.855017,0.1944271,-1. 8204757\Quadrupole=1.0139721,-7.9918804,6.9779083,-14.5062557,2.103966 1,8.7767123\PG=C01 [X(C11H24Br1O1)]\\@ The archive entry for this job was punched. THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 20 hours 27 minutes 20.9 seconds. Elapsed time: 0 days 1 hours 45 minutes 7.6 seconds. File lengths (MBytes): RWF= 446 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 22 18:50:41 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.chk" ------------------------- C11H24OBr(-1) non-Zaitsev ------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0513858488,-0.3075358026,0.1983990851 C,0,0.1756568952,-0.098526249,1.6908891653 C,0,1.4941904814,0.1414278088,2.2199108201 H,0,1.5287024088,0.2847281112,3.3034675407 H,0,2.2435595384,-0.5919142521,1.9003583525 H,0,-0.6110710462,0.5239503116,2.1144158268 C,0,-1.3715141557,-0.397136908,-0.3601706725 H,0,-1.9357653832,0.4959954803,-0.0519666466 C,0,-1.4078942926,-0.5140507349,-1.8890680985 H,0,-0.8848737069,0.3447599278,-2.3360161387 H,0,-0.8448596059,-1.4074006036,-2.1989839002 C,0,-2.829480475,-0.5919808628,-2.4605199536 H,0,-3.3912086639,0.3023617153,-2.1547938704 C,0,-2.8620710397,-0.7172384525,-3.9873055679 H,0,-2.3739403773,0.1414176852,-4.4651668701 H,0,-2.3392465369,-1.6222323765,-4.3212878759 H,0,-3.8904163303,-0.7682496621,-4.3639844567 H,0,-3.3527564848,-1.4481028922,-2.0112228009 H,0,-1.8802419399,-1.2570116549,0.0919438348 H,0,0.5632909107,0.5696950988,-0.2306381876 H,0,0.6408150835,-1.1841396264,-0.1004160756 H,0,1.8590450819,1.2178748715,1.6497817351 O,0,2.3358542385,2.27775133,0.8331679141 C,0,2.1311496651,3.5356166474,1.3814316815 C,0,2.9791413325,3.7256541926,2.6675314607 H,0,2.8901437585,4.7333739688,3.0985944521 H,0,2.6717244324,3.0027703142,3.4338674587 H,0,4.0372112596,3.5410503029,2.4417708968 C,0,2.5645421774,4.6011447777,0.3438006811 H,0,1.975801879,4.4857189917,-0.5752659884 H,0,2.4356578868,5.6305048219,0.7082009113 H,0,3.6207377549,4.4589998122,0.0823200174 C,0,0.6378838489,3.7755760088,1.7310172602 H,0,0.021315266,3.6376408125,0.8336464291 H,0,0.2990138979,3.052893676,2.4837438842 H,0,0.4480463578,4.7844596044,2.1247010572 Br,0,-0.7629244929,-2.0429152916,2.6216638699 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5312 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.1026 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0978 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4408 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,37) 2.3512 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0935 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0961 calculate D2E/DX2 analytically ! ! R10 R(3,22) 1.2716 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.1005 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.5338 calculate D2E/DX2 analytically ! ! R13 R(7,19) 1.0966 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1004 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1005 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5341 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0995 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.5323 calculate D2E/DX2 analytically ! ! R19 R(12,18) 1.0994 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0972 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0972 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0963 calculate D2E/DX2 analytically ! ! R23 R(19,37) 2.875 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.4204 calculate D2E/DX2 analytically ! ! R25 R(23,24) 1.3873 calculate D2E/DX2 analytically ! ! R26 R(24,25) 1.5522 calculate D2E/DX2 analytically ! ! R27 R(24,29) 1.5491 calculate D2E/DX2 analytically ! ! R28 R(24,33) 1.5523 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.0997 calculate D2E/DX2 analytically ! ! R30 R(25,27) 1.0974 calculate D2E/DX2 analytically ! ! R31 R(25,28) 1.0975 calculate D2E/DX2 analytically ! ! R32 R(29,30) 1.0976 calculate D2E/DX2 analytically ! ! R33 R(29,31) 1.0995 calculate D2E/DX2 analytically ! ! R34 R(29,32) 1.0973 calculate D2E/DX2 analytically ! ! R35 R(33,34) 1.0975 calculate D2E/DX2 analytically ! ! R36 R(33,35) 1.0971 calculate D2E/DX2 analytically ! ! R37 R(33,36) 1.0995 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 116.3908 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 103.6468 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 109.5664 calculate D2E/DX2 analytically ! ! A4 A(7,1,20) 109.6362 calculate D2E/DX2 analytically ! ! A5 A(7,1,21) 110.6658 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.2671 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.4266 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 113.7978 calculate D2E/DX2 analytically ! ! A9 A(1,2,37) 104.1 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 115.0335 calculate D2E/DX2 analytically ! ! A11 A(3,2,37) 110.9585 calculate D2E/DX2 analytically ! ! A12 A(6,2,37) 91.7396 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.4891 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 114.0274 calculate D2E/DX2 analytically ! ! A15 A(2,3,22) 103.8238 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 110.7916 calculate D2E/DX2 analytically ! ! A17 A(4,3,22) 108.9222 calculate D2E/DX2 analytically ! ! A18 A(5,3,22) 103.8568 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 109.0749 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 112.9621 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 109.0608 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 109.2003 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 106.4422 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.8884 calculate D2E/DX2 analytically ! ! A25 A(7,9,10) 109.5184 calculate D2E/DX2 analytically ! ! A26 A(7,9,11) 109.2963 calculate D2E/DX2 analytically ! ! A27 A(7,9,12) 113.4005 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 106.021 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 109.1951 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 109.1442 calculate D2E/DX2 analytically ! ! A31 A(9,12,13) 109.1795 calculate D2E/DX2 analytically ! ! A32 A(9,12,14) 113.2675 calculate D2E/DX2 analytically ! ! A33 A(9,12,18) 109.1708 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 109.4327 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 106.0587 calculate D2E/DX2 analytically ! ! A36 A(14,12,18) 109.4777 calculate D2E/DX2 analytically ! ! A37 A(12,14,15) 111.1324 calculate D2E/DX2 analytically ! ! A38 A(12,14,16) 111.1365 calculate D2E/DX2 analytically ! ! A39 A(12,14,17) 111.4754 calculate D2E/DX2 analytically ! ! A40 A(15,14,16) 107.5126 calculate D2E/DX2 analytically ! ! A41 A(15,14,17) 107.7016 calculate D2E/DX2 analytically ! ! A42 A(16,14,17) 107.697 calculate D2E/DX2 analytically ! ! A43 A(7,19,37) 113.3796 calculate D2E/DX2 analytically ! ! A44 A(22,23,24) 113.5662 calculate D2E/DX2 analytically ! ! A45 A(23,24,25) 110.9676 calculate D2E/DX2 analytically ! ! A46 A(23,24,29) 108.5204 calculate D2E/DX2 analytically ! ! A47 A(23,24,33) 111.7832 calculate D2E/DX2 analytically ! ! A48 A(25,24,29) 108.5381 calculate D2E/DX2 analytically ! ! A49 A(25,24,33) 108.6642 calculate D2E/DX2 analytically ! ! A50 A(29,24,33) 108.2789 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 113.1278 calculate D2E/DX2 analytically ! ! A52 A(24,25,27) 110.1765 calculate D2E/DX2 analytically ! ! A53 A(24,25,28) 109.6122 calculate D2E/DX2 analytically ! ! A54 A(26,25,27) 107.8927 calculate D2E/DX2 analytically ! ! A55 A(26,25,28) 108.2278 calculate D2E/DX2 analytically ! ! A56 A(27,25,28) 107.632 calculate D2E/DX2 analytically ! ! A57 A(24,29,30) 109.7843 calculate D2E/DX2 analytically ! ! A58 A(24,29,31) 112.9011 calculate D2E/DX2 analytically ! ! A59 A(24,29,32) 109.8638 calculate D2E/DX2 analytically ! ! A60 A(30,29,31) 108.2459 calculate D2E/DX2 analytically ! ! A61 A(30,29,32) 107.6466 calculate D2E/DX2 analytically ! ! A62 A(31,29,32) 108.244 calculate D2E/DX2 analytically ! ! A63 A(24,33,34) 109.6862 calculate D2E/DX2 analytically ! ! A64 A(24,33,35) 110.4756 calculate D2E/DX2 analytically ! ! A65 A(24,33,36) 112.8659 calculate D2E/DX2 analytically ! ! A66 A(34,33,35) 107.7387 calculate D2E/DX2 analytically ! ! A67 A(34,33,36) 108.1256 calculate D2E/DX2 analytically ! ! A68 A(35,33,36) 107.7841 calculate D2E/DX2 analytically ! ! A69 A(2,37,19) 65.212 calculate D2E/DX2 analytically ! ! A70 L(3,22,23,7,-1) 176.2291 calculate D2E/DX2 analytically ! ! A71 L(3,22,23,7,-2) 189.3653 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -173.0909 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) -34.5102 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,37) 63.826 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) -52.6589 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,6) 85.9218 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,37) -175.742 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) 60.4333 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,6) -160.986 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,37) -62.6497 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 54.4918 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 176.1219 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,19) -61.3789 calculate D2E/DX2 analytically ! ! D13 D(20,1,7,8) -62.682 calculate D2E/DX2 analytically ! ! D14 D(20,1,7,9) 58.948 calculate D2E/DX2 analytically ! ! D15 D(20,1,7,19) -178.5528 calculate D2E/DX2 analytically ! ! D16 D(21,1,7,8) -179.5826 calculate D2E/DX2 analytically ! ! D17 D(21,1,7,9) -57.9525 calculate D2E/DX2 analytically ! ! D18 D(21,1,7,19) 64.5467 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -179.9325 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,5) -50.8732 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,22) 61.4441 calculate D2E/DX2 analytically ! ! D22 D(6,2,3,4) 41.986 calculate D2E/DX2 analytically ! ! D23 D(6,2,3,5) 171.0453 calculate D2E/DX2 analytically ! ! D24 D(6,2,3,22) -76.6374 calculate D2E/DX2 analytically ! ! D25 D(37,2,3,4) -60.4155 calculate D2E/DX2 analytically ! ! D26 D(37,2,3,5) 68.6438 calculate D2E/DX2 analytically ! ! D27 D(37,2,3,22) -179.0389 calculate D2E/DX2 analytically ! ! D28 D(1,2,37,19) -30.2688 calculate D2E/DX2 analytically ! ! D29 D(3,2,37,19) -157.4817 calculate D2E/DX2 analytically ! ! D30 D(6,2,37,19) 84.8101 calculate D2E/DX2 analytically ! ! D31 D(2,3,23,24) 93.5168 calculate D2E/DX2 analytically ! ! D32 D(4,3,23,24) -31.0106 calculate D2E/DX2 analytically ! ! D33 D(5,3,23,24) -148.8013 calculate D2E/DX2 analytically ! ! D34 D(1,7,9,10) -57.247 calculate D2E/DX2 analytically ! ! D35 D(1,7,9,11) 58.4974 calculate D2E/DX2 analytically ! ! D36 D(1,7,9,12) -179.4889 calculate D2E/DX2 analytically ! ! D37 D(8,7,9,10) 64.3123 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,11) -179.9433 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,12) -57.9296 calculate D2E/DX2 analytically ! ! D40 D(19,7,9,10) -179.2827 calculate D2E/DX2 analytically ! ! D41 D(19,7,9,11) -63.5383 calculate D2E/DX2 analytically ! ! D42 D(19,7,9,12) 58.4754 calculate D2E/DX2 analytically ! ! D43 D(1,7,19,37) 23.4841 calculate D2E/DX2 analytically ! ! D44 D(8,7,19,37) -94.0626 calculate D2E/DX2 analytically ! ! D45 D(9,7,19,37) 147.8118 calculate D2E/DX2 analytically ! ! D46 D(7,9,12,13) 58.1402 calculate D2E/DX2 analytically ! ! D47 D(7,9,12,14) -179.6512 calculate D2E/DX2 analytically ! ! D48 D(7,9,12,18) -57.3911 calculate D2E/DX2 analytically ! ! D49 D(10,9,12,13) -64.2811 calculate D2E/DX2 analytically ! ! D50 D(10,9,12,14) 57.9274 calculate D2E/DX2 analytically ! ! D51 D(10,9,12,18) -179.8125 calculate D2E/DX2 analytically ! ! D52 D(11,9,12,13) -179.7614 calculate D2E/DX2 analytically ! ! D53 D(11,9,12,14) -57.5529 calculate D2E/DX2 analytically ! ! D54 D(11,9,12,18) 64.7073 calculate D2E/DX2 analytically ! ! D55 D(9,12,14,15) -59.711 calculate D2E/DX2 analytically ! ! D56 D(9,12,14,16) 59.9791 calculate D2E/DX2 analytically ! ! D57 D(9,12,14,17) -179.8675 calculate D2E/DX2 analytically ! ! D58 D(13,12,14,15) 62.3564 calculate D2E/DX2 analytically ! ! D59 D(13,12,14,16) -177.9535 calculate D2E/DX2 analytically ! ! D60 D(13,12,14,17) -57.8001 calculate D2E/DX2 analytically ! ! D61 D(18,12,14,15) 178.2 calculate D2E/DX2 analytically ! ! D62 D(18,12,14,16) -62.1099 calculate D2E/DX2 analytically ! ! D63 D(18,12,14,17) 58.0435 calculate D2E/DX2 analytically ! ! D64 D(7,19,37,2) 4.7359 calculate D2E/DX2 analytically ! ! D65 D(22,23,24,25) 66.2523 calculate D2E/DX2 analytically ! ! D66 D(22,23,24,29) -174.5744 calculate D2E/DX2 analytically ! ! D67 D(22,23,24,33) -55.2285 calculate D2E/DX2 analytically ! ! D68 D(23,24,25,26) 176.545 calculate D2E/DX2 analytically ! ! D69 D(23,24,25,27) -62.5996 calculate D2E/DX2 analytically ! ! D70 D(23,24,25,28) 55.6631 calculate D2E/DX2 analytically ! ! D71 D(29,24,25,26) 57.3824 calculate D2E/DX2 analytically ! ! D72 D(29,24,25,27) 178.2378 calculate D2E/DX2 analytically ! ! D73 D(29,24,25,28) -63.4995 calculate D2E/DX2 analytically ! ! D74 D(33,24,25,26) -60.1624 calculate D2E/DX2 analytically ! ! D75 D(33,24,25,27) 60.693 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,28) 178.9558 calculate D2E/DX2 analytically ! ! D77 D(23,24,29,30) 59.3661 calculate D2E/DX2 analytically ! ! D78 D(23,24,29,31) -179.7592 calculate D2E/DX2 analytically ! ! D79 D(23,24,29,32) -58.8304 calculate D2E/DX2 analytically ! ! D80 D(25,24,29,30) -179.9452 calculate D2E/DX2 analytically ! ! D81 D(25,24,29,31) -59.0704 calculate D2E/DX2 analytically ! ! D82 D(25,24,29,32) 61.8583 calculate D2E/DX2 analytically ! ! D83 D(33,24,29,30) -62.1549 calculate D2E/DX2 analytically ! ! D84 D(33,24,29,31) 58.7198 calculate D2E/DX2 analytically ! ! D85 D(33,24,29,32) 179.6485 calculate D2E/DX2 analytically ! ! D86 D(23,24,33,34) -56.7642 calculate D2E/DX2 analytically ! ! D87 D(23,24,33,35) 61.8564 calculate D2E/DX2 analytically ! ! D88 D(23,24,33,36) -177.393 calculate D2E/DX2 analytically ! ! D89 D(25,24,33,34) -179.5662 calculate D2E/DX2 analytically ! ! D90 D(25,24,33,35) -60.9456 calculate D2E/DX2 analytically ! ! D91 D(25,24,33,36) 59.8051 calculate D2E/DX2 analytically ! ! D92 D(29,24,33,34) 62.7242 calculate D2E/DX2 analytically ! ! D93 D(29,24,33,35) -178.6552 calculate D2E/DX2 analytically ! ! D94 D(29,24,33,36) -57.9046 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051386 -0.307536 0.198399 2 6 0 0.175657 -0.098526 1.690889 3 6 0 1.494190 0.141428 2.219911 4 1 0 1.528702 0.284728 3.303468 5 1 0 2.243560 -0.591914 1.900358 6 1 0 -0.611071 0.523950 2.114416 7 6 0 -1.371514 -0.397137 -0.360171 8 1 0 -1.935765 0.495995 -0.051967 9 6 0 -1.407894 -0.514051 -1.889068 10 1 0 -0.884874 0.344760 -2.336016 11 1 0 -0.844860 -1.407401 -2.198984 12 6 0 -2.829480 -0.591981 -2.460520 13 1 0 -3.391209 0.302362 -2.154794 14 6 0 -2.862071 -0.717238 -3.987306 15 1 0 -2.373940 0.141418 -4.465167 16 1 0 -2.339247 -1.622232 -4.321288 17 1 0 -3.890416 -0.768250 -4.363984 18 1 0 -3.352756 -1.448103 -2.011223 19 1 0 -1.880242 -1.257012 0.091944 20 1 0 0.563291 0.569695 -0.230638 21 1 0 0.640815 -1.184140 -0.100416 22 1 0 1.859045 1.217875 1.649782 23 8 0 2.335854 2.277751 0.833168 24 6 0 2.131150 3.535617 1.381432 25 6 0 2.979141 3.725654 2.667531 26 1 0 2.890144 4.733374 3.098594 27 1 0 2.671724 3.002770 3.433867 28 1 0 4.037211 3.541050 2.441771 29 6 0 2.564542 4.601145 0.343801 30 1 0 1.975802 4.485719 -0.575266 31 1 0 2.435658 5.630505 0.708201 32 1 0 3.620738 4.459000 0.082320 33 6 0 0.637884 3.775576 1.731017 34 1 0 0.021315 3.637641 0.833646 35 1 0 0.299014 3.052894 2.483744 36 1 0 0.448046 4.784460 2.124701 37 35 0 -0.762924 -2.042915 2.621664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512169 0.000000 3 C 2.523839 1.440824 0.000000 4 H 3.489225 2.139632 1.093536 0.000000 5 H 2.789832 2.136242 1.096111 1.802287 0.000000 6 H 2.191196 1.088941 2.142330 2.459614 3.072440 7 C 1.531232 2.586456 3.893473 4.722123 4.268101 8 H 2.158035 2.801626 4.129376 4.827640 4.739396 9 C 2.555321 3.936545 5.073013 6.018644 5.262977 10 H 2.779448 4.187743 5.143711 6.134552 5.348955 11 H 2.785750 4.229151 5.234181 6.226883 5.196918 12 C 3.930668 5.148645 6.413926 7.279143 6.689768 13 H 4.214374 5.260468 6.559807 7.348364 6.999614 14 C 5.116269 6.469350 7.631766 8.569609 7.794085 15 H 5.275662 6.667462 7.723516 8.694989 7.898037 16 H 5.279311 6.692734 7.784152 8.759819 7.795675 17 H 6.046934 7.324137 8.553899 9.448038 8.769193 18 H 4.215627 5.289300 6.627367 7.421407 6.881299 19 H 2.155000 2.850515 4.227372 4.930694 4.551753 20 H 1.102567 2.071002 2.656158 3.674660 2.951912 21 H 1.097794 2.145624 2.805226 3.812131 2.631087 22 H 2.775071 2.137381 1.271576 1.927321 1.867077 23 O 3.507911 3.323979 2.682412 3.275060 3.063069 24 C 4.527119 4.138443 3.553770 3.824322 4.161542 25 C 5.561923 4.841251 3.905397 3.787897 4.446463 26 H 6.471511 5.718158 4.879215 4.656817 5.496593 27 H 5.319075 4.345845 3.323787 2.951484 3.931505 28 H 5.977553 5.359286 4.251307 4.199854 4.537809 29 C 5.516543 5.441354 4.955252 5.335171 5.430816 30 H 5.222760 5.421373 5.188239 5.735224 5.655331 31 H 6.419110 6.236592 5.770753 6.011265 6.338505 32 H 5.955973 5.935244 5.266206 5.672473 5.541987 33 C 4.400534 3.901786 3.765543 3.930926 4.656376 34 H 3.996106 3.836356 4.039133 4.428798 4.895445 35 H 4.071438 3.251966 3.158273 3.137965 4.172076 36 H 5.458608 4.909780 4.760381 4.775447 5.672706 37 Br 3.089799 2.351154 3.166596 3.336815 3.415352 6 7 8 9 10 6 H 0.000000 7 C 2.747773 0.000000 8 H 2.539451 1.100479 0.000000 9 C 4.211918 1.533793 2.161893 0.000000 10 H 4.462446 2.165917 2.518755 1.100395 0.000000 11 H 4.731827 2.163153 3.069638 1.100513 1.757966 12 C 5.205447 2.564195 2.789901 1.534124 2.162055 13 H 5.099453 2.790902 2.564701 2.161175 2.513236 14 C 6.621069 3.934505 4.221004 2.560960 2.786379 15 H 6.822386 4.259800 4.449051 2.828280 2.606137 16 H 7.000784 4.257677 4.782969 2.830402 3.150486 17 H 7.375199 4.744799 4.900252 3.514647 3.792721 18 H 5.331672 2.784928 3.102590 2.160987 3.067620 19 H 2.978760 1.096629 1.759780 2.167836 3.074316 20 H 2.623070 2.166798 2.506519 2.794721 2.565228 21 H 3.064355 2.176308 3.076356 2.800983 3.108564 22 H 2.607468 4.133362 4.221095 5.118195 4.917113 23 O 3.660845 4.724793 4.712202 5.405588 4.914598 24 C 4.138499 5.546926 5.275768 6.294506 5.753032 25 C 4.842155 6.715102 6.479404 7.614708 7.169139 26 H 5.562945 7.513117 7.153378 8.419345 7.940131 27 H 4.319982 6.503989 6.297930 7.572646 7.280520 28 H 5.551269 7.253586 7.153149 8.052899 7.567724 29 C 5.462885 6.400854 6.104232 6.850634 6.098910 30 H 5.442601 5.923941 5.611782 6.178444 5.332096 31 H 6.110393 7.208914 6.786043 7.698978 6.944947 32 H 6.125539 6.978570 6.826285 7.341985 6.563220 33 C 3.504276 5.081563 4.534132 5.974205 5.534442 34 H 3.425690 4.432223 3.805839 5.166465 4.659507 35 H 2.712971 4.772968 4.238136 5.895601 5.653819 36 H 4.390191 6.027796 5.367622 6.901382 6.433165 37 Br 2.620908 3.459813 3.869099 4.806258 5.504040 11 12 13 14 15 11 H 0.000000 12 C 2.161488 0.000000 13 H 3.067431 1.099480 0.000000 14 C 2.782725 1.532262 2.162792 0.000000 15 H 3.142055 2.182659 2.529538 1.097230 0.000000 16 H 2.604519 2.182706 3.082918 1.097225 1.769849 17 H 3.790931 2.186283 2.505183 1.096350 1.771280 18 H 2.515245 1.099377 1.756763 2.163293 3.083261 19 H 2.518528 2.803282 3.124499 4.230321 4.792348 20 H 3.125089 4.222885 4.405895 5.244221 5.171265 21 H 2.580903 4.238360 4.763126 5.253201 5.467806 22 H 5.386666 6.492490 6.548139 7.603312 7.514621 23 O 5.735088 6.764941 6.754949 7.695801 7.403947 24 C 6.790392 7.510360 7.311311 8.475988 8.123985 25 C 8.040784 8.870117 8.692244 9.906862 9.611328 26 H 8.928813 9.590477 9.310604 10.630481 10.295976 27 H 7.971511 8.827757 8.676664 9.976731 9.800042 28 H 8.358133 9.394991 9.316595 10.347277 10.018291 29 C 7.361548 7.995514 7.758446 8.745960 8.209991 30 H 6.732121 7.240715 6.985713 7.881484 7.274925 31 H 8.291299 8.745387 8.398704 9.508289 8.945728 32 H 7.717549 8.578097 8.452793 9.240244 8.675098 33 C 6.671333 6.976185 6.587589 8.070581 7.789152 34 H 5.949752 6.071925 5.630291 7.107775 6.785149 35 H 6.567390 6.893354 6.534463 8.129012 7.994294 36 H 7.661918 7.789258 7.289935 8.864659 8.540949 37 Br 4.863048 5.674897 5.934876 7.059909 7.588798 16 17 18 19 20 16 H 0.000000 17 H 1.771225 0.000000 18 H 2.528621 2.507342 0.000000 19 H 4.452043 4.912737 2.574514 0.000000 20 H 5.473818 6.221749 4.751570 3.067861 0.000000 21 H 5.185408 6.235627 4.435028 2.529435 1.760370 22 H 7.832339 8.553735 6.904583 4.747019 2.373835 23 O 7.977146 8.663427 7.371081 5.551525 2.681626 24 C 8.894316 9.369756 8.149895 6.381483 3.722048 25 C 10.282448 10.808710 9.420798 7.421200 4.918922 26 H 11.081286 11.486250 10.163400 8.226861 5.816722 27 H 10.326806 10.866866 9.260327 7.073514 4.877904 28 H 10.632858 11.302020 9.966565 7.972411 5.295172 29 C 9.194597 9.626013 8.783732 7.357821 4.537353 30 H 8.364173 8.739055 8.103441 6.949331 4.177224 31 H 10.034823 10.329102 9.539795 8.151359 5.477132 32 H 9.586165 10.174045 9.375842 7.933074 4.957077 33 C 8.638868 8.848780 7.564152 5.861268 3.759166 34 H 7.733813 7.856773 6.733679 5.303175 3.292223 35 H 8.667507 8.890661 7.334789 5.389355 3.688358 36 H 9.506076 9.579033 8.390280 6.786192 4.829611 37 Br 7.132065 7.759205 5.340849 2.874983 4.089035 21 22 23 24 25 21 H 0.000000 22 H 3.212001 0.000000 23 O 3.966034 1.420402 0.000000 24 C 5.166534 2.349038 1.387344 0.000000 25 C 6.102080 2.929059 2.423867 1.552178 0.000000 26 H 7.092962 3.939665 3.386662 2.226958 1.099652 27 H 5.843455 2.651275 2.720680 2.188296 1.097423 28 H 6.350247 3.281585 2.660478 2.181151 1.097524 29 C 6.112902 3.694567 2.385359 1.549147 2.517559 30 H 5.844225 3.955158 2.643567 2.180709 3.478523 31 H 7.093286 4.548666 3.356566 2.221378 2.786181 32 H 6.384227 4.008165 2.640557 2.181559 2.762745 33 C 5.287054 2.835431 2.435717 1.552299 2.522110 34 H 4.950335 3.146203 2.684472 2.182173 3.481324 35 H 4.974652 2.548820 2.733855 2.191993 2.769380 36 H 6.372792 3.864841 3.393444 2.223712 2.796815 37 Br 3.180833 4.295583 5.609751 6.405768 6.876158 26 27 28 29 30 26 H 0.000000 27 H 1.776261 0.000000 28 H 1.780117 1.771597 0.000000 29 C 2.777119 3.480632 2.773812 0.000000 30 H 3.794022 4.330889 3.774165 1.097553 0.000000 31 H 2.593334 3.793412 3.152151 1.099537 1.780250 32 H 3.115599 3.775460 2.565753 1.097327 1.771707 33 C 2.803626 2.762867 3.480747 2.513552 2.759215 34 H 3.815861 3.766813 4.326987 2.763384 2.554269 35 H 3.148970 2.556365 3.770170 3.479807 3.771226 36 H 2.629623 3.135774 3.811654 2.772141 3.116585 37 Br 7.713006 6.157551 7.365754 7.772016 7.768143 31 32 33 34 35 31 H 0.000000 32 H 1.780046 0.000000 33 C 2.778292 3.476016 0.000000 34 H 3.133097 3.767621 1.097478 0.000000 35 H 3.789707 4.333338 1.097133 1.772531 0.000000 36 H 2.583189 3.787244 1.099487 1.778796 1.774667 37 Br 8.530747 8.242552 6.050649 6.006726 5.207111 36 37 36 H 0.000000 37 Br 6.951724 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 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 -0.741666 0.146200 -0.612201 2 6 0 0.004321 -1.032661 -0.028724 3 6 0 1.163344 -1.504122 -0.743121 4 1 0 1.664982 -2.358248 -0.279819 5 1 0 0.986275 -1.688167 -1.809063 6 1 0 0.116041 -0.989888 1.053626 7 6 0 -1.867581 0.731078 0.245065 8 1 0 -1.467947 0.986410 1.238117 9 6 0 -2.507183 1.978527 -0.377269 10 1 0 -1.733370 2.741925 -0.548455 11 1 0 -2.908312 1.724675 -1.370136 12 6 0 -3.628491 2.580212 0.479574 13 1 0 -3.227324 2.838001 1.470263 14 6 0 -4.270986 3.821182 -0.148933 15 1 0 -3.529342 4.614643 -0.304811 16 1 0 -4.713311 3.586258 -1.125182 17 1 0 -5.065477 4.227889 0.487743 18 1 0 -4.399725 1.816214 0.653169 19 1 0 -2.631638 -0.038821 0.406522 20 1 0 0.044744 0.904958 -0.758822 21 1 0 -1.110914 -0.111417 -1.613421 22 1 0 1.952662 -0.507235 -0.733204 23 8 0 2.712273 0.679130 -0.915064 24 6 0 3.674477 0.877303 0.064534 25 6 0 4.775803 -0.213936 -0.009853 26 1 0 5.589500 -0.056354 0.712851 27 1 0 4.341708 -1.203496 0.181640 28 1 0 5.210193 -0.230828 -1.017612 29 6 0 4.334432 2.259677 -0.166462 30 1 0 3.572421 3.048043 -0.117041 31 1 0 5.115936 2.489485 0.572063 32 1 0 4.785421 2.295153 -1.166200 33 6 0 3.057593 0.864224 1.488934 34 1 0 2.270186 1.625605 1.557815 35 1 0 2.599722 -0.110216 1.699937 36 1 0 3.797616 1.065218 2.276867 37 35 0 -1.626360 -2.718541 0.134412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4211030 0.2527369 0.1671933 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1105.9378709803 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525021/Gau-28190.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= 21805248. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 658. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 2465 1259. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 658. Iteration 1 A^-1*A deviation from orthogonality is 5.18D-15 for 1996 1968. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -3080.64496546 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0068 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 258 NBasis= 258 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 258 NOA= 67 NOB= 67 NVA= 191 NVB= 191 **** Warning!!: The largest alpha MO coefficient is 0.19703597D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 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= 12.4700, EpsInf= 1.9260) 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=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 12.4700, EpsInf= 1.9260) 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=575484437. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 2.48D+02 1.19D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.09D+01 7.23D-01. 111 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 4.31D-01 7.28D-02. 111 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 8.89D-04 3.02D-03. 111 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 8.64D-07 9.65D-05. 51 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 6.13D-10 2.37D-06. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 3.91D-13 4.74D-08. 2 vectors produced by pass 7 Test12= 1.28D-14 1.00D-09 XBig12= 2.46D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 611 with 114 vectors. Isotropic polarizability for W= 0.000000 215.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82817 -61.79029 -56.30976 -56.30784 -56.30776 Alpha occ. eigenvalues -- -19.01599 -10.21771 -10.18681 -10.16931 -10.16838 Alpha occ. eigenvalues -- -10.16603 -10.16442 -10.16320 -10.13893 -10.13854 Alpha occ. eigenvalues -- -10.13806 -10.13094 -8.50061 -6.45009 -6.44397 Alpha occ. eigenvalues -- -6.44390 -2.56646 -2.56482 -2.56476 -2.55989 Alpha occ. eigenvalues -- -2.55989 -0.88671 -0.79842 -0.76998 -0.72174 Alpha occ. eigenvalues -- -0.71686 -0.67054 -0.65763 -0.64991 -0.64985 Alpha occ. eigenvalues -- -0.59286 -0.56330 -0.54471 -0.49161 -0.46354 Alpha occ. eigenvalues -- -0.43308 -0.42534 -0.41666 -0.41269 -0.40428 Alpha occ. eigenvalues -- -0.40212 -0.39055 -0.38000 -0.36837 -0.36281 Alpha occ. eigenvalues -- -0.35920 -0.34888 -0.34483 -0.33339 -0.32847 Alpha occ. eigenvalues -- -0.32409 -0.31371 -0.31007 -0.30017 -0.30009 Alpha occ. eigenvalues -- -0.29876 -0.28731 -0.24720 -0.22892 -0.22740 Alpha occ. eigenvalues -- -0.16524 -0.15144 Alpha virt. eigenvalues -- -0.00867 0.09722 0.10431 0.12774 0.12842 Alpha virt. eigenvalues -- 0.13773 0.14408 0.15499 0.15874 0.16990 Alpha virt. eigenvalues -- 0.17265 0.18022 0.18237 0.18349 0.19229 Alpha virt. eigenvalues -- 0.20231 0.20610 0.20677 0.21280 0.21580 Alpha virt. eigenvalues -- 0.22026 0.22538 0.22841 0.23632 0.24241 Alpha virt. eigenvalues -- 0.24686 0.25867 0.27210 0.28383 0.28783 Alpha virt. eigenvalues -- 0.29656 0.30182 0.31621 0.32429 0.32840 Alpha virt. eigenvalues -- 0.35586 0.46236 0.46670 0.49724 0.50001 Alpha virt. eigenvalues -- 0.51129 0.52479 0.52940 0.53641 0.53948 Alpha virt. eigenvalues -- 0.54801 0.55562 0.56099 0.56253 0.57219 Alpha virt. eigenvalues -- 0.59321 0.60226 0.60587 0.61183 0.63126 Alpha virt. eigenvalues -- 0.63628 0.64420 0.65609 0.67832 0.69206 Alpha virt. eigenvalues -- 0.70284 0.71488 0.72570 0.74401 0.76085 Alpha virt. eigenvalues -- 0.76669 0.77398 0.77895 0.78518 0.81484 Alpha virt. eigenvalues -- 0.82867 0.85103 0.85485 0.86526 0.87125 Alpha virt. eigenvalues -- 0.88819 0.89189 0.89540 0.89949 0.91148 Alpha virt. eigenvalues -- 0.92260 0.92571 0.92928 0.93448 0.93998 Alpha virt. eigenvalues -- 0.94323 0.95603 0.95875 0.96121 0.96652 Alpha virt. eigenvalues -- 0.97485 0.98039 0.98420 0.98743 1.00026 Alpha virt. eigenvalues -- 1.00773 1.01587 1.03811 1.04488 1.05144 Alpha virt. eigenvalues -- 1.07234 1.10424 1.19162 1.22359 1.27489 Alpha virt. eigenvalues -- 1.30074 1.35655 1.40272 1.42132 1.42746 Alpha virt. eigenvalues -- 1.46674 1.47098 1.48196 1.48865 1.49933 Alpha virt. eigenvalues -- 1.51812 1.54954 1.57629 1.60281 1.68516 Alpha virt. eigenvalues -- 1.70935 1.73907 1.75243 1.76511 1.80079 Alpha virt. eigenvalues -- 1.80662 1.81709 1.85773 1.87506 1.88132 Alpha virt. eigenvalues -- 1.88679 1.90876 1.91696 1.94433 1.95263 Alpha virt. eigenvalues -- 1.97374 1.98220 1.98508 2.00003 2.01357 Alpha virt. eigenvalues -- 2.02638 2.04702 2.07334 2.11206 2.12243 Alpha virt. eigenvalues -- 2.14339 2.14893 2.19209 2.22272 2.22906 Alpha virt. eigenvalues -- 2.25780 2.26581 2.26987 2.28047 2.28182 Alpha virt. eigenvalues -- 2.29883 2.31361 2.32840 2.33281 2.35914 Alpha virt. eigenvalues -- 2.38329 2.41337 2.44297 2.44863 2.47908 Alpha virt. eigenvalues -- 2.50733 2.58714 2.64154 2.65532 2.66106 Alpha virt. eigenvalues -- 2.67670 2.73362 2.79530 2.80155 2.83326 Alpha virt. eigenvalues -- 2.87130 3.00374 4.01913 4.13503 4.21461 Alpha virt. eigenvalues -- 4.23135 4.30921 4.33824 4.34138 4.37873 Alpha virt. eigenvalues -- 4.42380 4.49690 4.60219 4.67830 8.69719 Alpha virt. eigenvalues -- 73.17876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.116063 0.370012 -0.052750 0.004799 -0.007056 -0.050094 2 C 0.370012 4.917599 0.427828 -0.025539 -0.035819 0.372105 3 C -0.052750 0.427828 5.439429 0.354895 0.364677 -0.046336 4 H 0.004799 -0.025539 0.354895 0.593412 -0.036684 -0.005580 5 H -0.007056 -0.035819 0.364677 -0.036684 0.592924 0.005766 6 H -0.050094 0.372105 -0.046336 -0.005580 0.005766 0.579521 7 C 0.366457 -0.030835 0.003782 -0.000143 0.000059 -0.003833 8 H -0.042178 -0.003384 0.000150 -0.000003 0.000005 0.005145 9 C -0.035661 0.003241 -0.000112 0.000001 -0.000001 0.000019 10 H -0.002196 -0.000008 -0.000005 0.000000 0.000001 0.000011 11 H -0.003309 0.000066 0.000001 0.000000 -0.000001 0.000008 12 C 0.003152 -0.000096 0.000001 -0.000000 0.000000 -0.000001 13 H 0.000039 0.000001 0.000000 0.000000 -0.000000 -0.000001 14 C -0.000113 0.000001 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 16 H 0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 17 H 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 18 H 0.000036 0.000002 0.000000 0.000000 0.000000 0.000001 19 H -0.037792 -0.004297 0.000092 0.000003 0.000007 0.000040 20 H 0.320545 -0.037720 -0.003890 0.000253 0.000732 -0.000177 21 H 0.360781 -0.036427 -0.002397 -0.000170 0.004017 0.005415 22 H -0.000876 -0.016528 0.173870 -0.011088 -0.015352 -0.001595 23 O -0.006363 -0.003455 -0.101643 0.000841 0.000765 0.000113 24 C -0.000101 0.000162 0.007492 -0.000376 0.000027 0.000012 25 C -0.000030 0.000060 -0.000694 0.000011 0.000058 0.000002 26 H 0.000000 -0.000001 0.000027 -0.000014 -0.000000 0.000000 27 H 0.000002 -0.000049 0.000434 0.001211 -0.000055 -0.000003 28 H 0.000001 0.000004 0.000174 -0.000006 -0.000006 -0.000000 29 C 0.000014 -0.000041 -0.000367 0.000007 -0.000003 0.000002 30 H -0.000023 0.000004 0.000005 0.000000 0.000000 -0.000000 31 H -0.000000 0.000001 0.000015 -0.000000 -0.000000 -0.000000 32 H 0.000001 0.000000 0.000010 -0.000000 -0.000000 -0.000000 33 C 0.000167 -0.000289 0.000067 -0.000052 0.000022 0.000414 34 H -0.000419 0.000239 0.000110 0.000007 -0.000001 0.000140 35 H -0.000029 -0.000515 0.000389 0.000254 0.000005 0.002202 36 H -0.000007 0.000007 0.000027 -0.000003 -0.000000 -0.000007 37 Br -0.034177 0.122872 -0.037398 -0.000885 -0.002540 -0.032120 7 8 9 10 11 12 1 C 0.366457 -0.042178 -0.035661 -0.002196 -0.003309 0.003152 2 C -0.030835 -0.003384 0.003241 -0.000008 0.000066 -0.000096 3 C 0.003782 0.000150 -0.000112 -0.000005 0.000001 0.000001 4 H -0.000143 -0.000003 0.000001 0.000000 0.000000 -0.000000 5 H 0.000059 0.000005 -0.000001 0.000001 -0.000001 0.000000 6 H -0.003833 0.005145 0.000019 0.000011 0.000008 -0.000001 7 C 5.014250 0.370902 0.374430 -0.039199 -0.039854 -0.035724 8 H 0.370902 0.618516 -0.039551 -0.005486 0.005944 -0.003622 9 C 0.374430 -0.039551 4.986445 0.371504 0.372700 0.386611 10 H -0.039199 -0.005486 0.371504 0.618281 -0.041254 -0.040459 11 H -0.039854 0.005944 0.372700 -0.041254 0.617876 -0.040566 12 C -0.035724 -0.003622 0.386611 -0.040459 -0.040566 4.954924 13 H -0.003522 0.005147 -0.039967 -0.005548 0.005980 0.376453 14 C 0.003489 0.000036 -0.042113 -0.002915 -0.002955 0.370259 15 H 0.000033 0.000003 -0.004378 0.004838 -0.000393 -0.034539 16 H 0.000031 0.000006 -0.004416 -0.000385 0.004867 -0.034510 17 H -0.000126 0.000002 0.004067 -0.000034 -0.000031 -0.027157 18 H -0.002929 -0.000501 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0.005257 -0.002699 -0.040180 14 C -0.038759 5.073794 0.377237 0.377259 0.371027 -0.038614 15 H -0.004488 0.377237 0.578405 -0.032816 -0.031420 0.005245 16 H 0.005257 0.377259 -0.032816 0.578511 -0.031412 -0.004513 17 H -0.002699 0.371027 -0.031420 -0.031412 0.579828 -0.002655 18 H -0.040180 -0.038614 0.005245 -0.004513 -0.002655 0.611515 19 H -0.000459 0.000024 0.000006 0.000002 0.000002 0.004974 20 H 0.000002 -0.000000 -0.000001 0.000000 0.000000 0.000005 21 H 0.000005 0.000001 0.000000 -0.000001 0.000000 0.000004 22 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 23 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 24 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 25 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 26 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C 0.000000 0.000000 -0.000000 0.000000 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0.005621 -0.000000 0.000006 0.000001 9 C -0.036295 -0.003399 -0.003675 -0.000003 -0.000000 0.000000 10 H 0.005522 0.004242 -0.000421 -0.000002 -0.000006 -0.000000 11 H -0.005187 -0.000395 0.004812 0.000000 -0.000000 -0.000000 12 C -0.003275 0.000045 0.000019 0.000000 0.000000 -0.000000 13 H -0.000459 0.000002 0.000005 0.000000 -0.000000 -0.000000 14 C 0.000024 -0.000000 0.000001 0.000000 -0.000000 -0.000000 15 H 0.000006 -0.000001 0.000000 -0.000000 0.000000 0.000000 16 H 0.000002 0.000000 -0.000001 0.000000 -0.000000 -0.000000 17 H 0.000002 0.000000 0.000000 0.000000 -0.000000 -0.000000 18 H 0.004974 0.000005 0.000004 -0.000000 0.000000 0.000000 19 H 0.585366 0.005014 -0.004840 -0.000010 -0.000000 -0.000000 20 H 0.005014 0.594488 -0.030027 -0.001315 0.022912 -0.000329 21 H -0.004840 -0.030027 0.592414 -0.000185 -0.000012 0.000006 22 H -0.000010 -0.001315 -0.000185 0.453918 0.127800 -0.014763 23 O -0.000000 0.022912 -0.000012 0.127800 8.583292 0.293234 24 C -0.000000 -0.000329 0.000006 -0.014763 0.293234 4.459719 25 C -0.000000 0.000132 0.000000 -0.003912 -0.065510 0.339471 26 H 0.000000 -0.000003 -0.000000 0.000136 0.004069 -0.015472 27 H -0.000000 -0.000004 -0.000000 0.001753 -0.000351 -0.024927 28 H 0.000000 -0.000004 -0.000000 -0.000166 0.004144 -0.023695 29 C 0.000000 -0.000066 -0.000000 0.003290 -0.064439 0.367257 30 H -0.000000 0.000152 0.000000 -0.000093 0.003751 -0.024165 31 H -0.000000 -0.000000 0.000000 -0.000130 0.004058 -0.022727 32 H 0.000000 -0.000010 -0.000000 -0.000056 0.003739 -0.023822 33 C 0.000000 -0.000447 -0.000002 -0.003719 -0.064760 0.342996 34 H -0.000000 0.001276 0.000004 -0.000463 0.003652 -0.023869 35 H -0.000000 -0.000038 0.000003 0.001533 -0.001229 -0.024808 36 H -0.000000 0.000022 0.000000 0.000061 0.003960 -0.016015 37 Br 0.017092 0.003404 -0.001155 0.001237 -0.000047 0.000003 25 26 27 28 29 30 1 C -0.000030 0.000000 0.000002 0.000001 0.000014 -0.000023 2 C 0.000060 -0.000001 -0.000049 0.000004 -0.000041 0.000004 3 C -0.000694 0.000027 0.000434 0.000174 -0.000367 0.000005 4 H 0.000011 -0.000014 0.001211 -0.000006 0.000007 0.000000 5 H 0.000058 -0.000000 -0.000055 -0.000006 -0.000003 0.000000 6 H 0.000002 0.000000 -0.000003 -0.000000 0.000002 -0.000000 7 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 8 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 9 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 10 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 11 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 12 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 14 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 18 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 20 H 0.000132 -0.000003 -0.000004 -0.000004 -0.000066 0.000152 21 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 22 H -0.003912 0.000136 0.001753 -0.000166 0.003290 -0.000093 23 O -0.065510 0.004069 -0.000351 0.004144 -0.064439 0.003751 24 C 0.339471 -0.015472 -0.024927 -0.023695 0.367257 -0.024165 25 C 5.321352 0.313517 0.360312 0.349276 -0.076766 0.007679 26 H 0.313517 0.654589 -0.032470 -0.030248 -0.000817 -0.000278 27 H 0.360312 -0.032470 0.603733 -0.032408 0.006190 -0.000224 28 H 0.349276 -0.030248 -0.032408 0.615061 -0.008714 -0.000139 29 C -0.076766 -0.000817 0.006190 -0.008714 5.278870 0.351437 30 H 0.007679 -0.000278 -0.000224 -0.000139 0.351437 0.614745 31 H 0.001512 0.000323 -0.000099 0.000462 0.320196 -0.031000 32 H -0.009040 0.000585 -0.000092 0.005513 0.351410 -0.033112 33 C -0.088969 0.003130 -0.006847 0.007604 -0.079249 -0.009166 34 H 0.007521 -0.000275 -0.000083 -0.000236 -0.008658 0.005566 35 H -0.006652 0.000275 0.004158 -0.000071 0.005979 -0.000088 36 H 0.003137 -0.000876 0.000219 -0.000277 -0.001887 0.000591 37 Br 0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 C -0.000000 0.000001 0.000167 -0.000419 -0.000029 -0.000007 2 C 0.000001 0.000000 -0.000289 0.000239 -0.000515 0.000007 3 C 0.000015 0.000010 0.000067 0.000110 0.000389 0.000027 4 H -0.000000 -0.000000 -0.000052 0.000007 0.000254 -0.000003 5 H -0.000000 -0.000000 0.000022 -0.000001 0.000005 -0.000000 6 H -0.000000 -0.000000 0.000414 0.000140 0.002202 -0.000007 7 C 0.000000 0.000000 -0.000019 0.000012 -0.000016 0.000000 8 H 0.000000 -0.000000 0.000008 0.000167 0.000003 0.000000 9 C 0.000000 0.000000 -0.000000 -0.000003 0.000000 -0.000000 10 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 12 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 17 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 18 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 19 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 H -0.000000 -0.000010 -0.000447 0.001276 -0.000038 0.000022 21 H 0.000000 -0.000000 -0.000002 0.000004 0.000003 0.000000 22 H -0.000130 -0.000056 -0.003719 -0.000463 0.001533 0.000061 23 O 0.004058 0.003739 -0.064760 0.003652 -0.001229 0.003960 24 C -0.022727 -0.023822 0.342996 -0.023869 -0.024808 -0.016015 25 C 0.001512 -0.009040 -0.088969 0.007521 -0.006652 0.003137 26 H 0.000323 0.000585 0.003130 -0.000275 0.000275 -0.000876 27 H -0.000099 -0.000092 -0.006847 -0.000083 0.004158 0.000219 28 H 0.000462 0.005513 0.007604 -0.000236 -0.000071 -0.000277 29 C 0.320196 0.351410 -0.079249 -0.008658 0.005979 -0.001887 30 H -0.031000 -0.033112 -0.009166 0.005566 -0.000088 0.000591 31 H 0.651158 -0.031050 0.001247 0.000492 -0.000064 0.001026 32 H -0.031050 0.614403 0.007675 -0.000132 -0.000218 -0.000263 33 C 0.001247 0.007675 5.318681 0.350136 0.362882 0.316772 34 H 0.000492 -0.000132 0.350136 0.613284 -0.033049 -0.030055 35 H -0.000064 -0.000218 0.362882 -0.033049 0.598537 -0.032994 36 H 0.001026 -0.000263 0.316772 -0.030055 -0.032994 0.651446 37 Br 0.000000 0.000000 0.000002 0.000002 -0.000023 -0.000000 37 1 C -0.034177 2 C 0.122872 3 C -0.037398 4 H -0.000885 5 H -0.002540 6 H -0.032120 7 C -0.012954 8 H 0.000269 9 C 0.000280 10 H -0.000013 11 H 0.000055 12 C 0.000007 13 H 0.000001 14 C -0.000000 15 H -0.000000 16 H -0.000000 17 H -0.000000 18 H -0.000021 19 H 0.017092 20 H 0.003404 21 H -0.001155 22 H 0.001237 23 O -0.000047 24 C 0.000003 25 C 0.000000 26 H -0.000000 27 H -0.000001 28 H 0.000000 29 C -0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 C 0.000002 34 H 0.000002 35 H -0.000023 36 H -0.000000 37 Br 35.512977 Mulliken charges: 1 1 C -0.268895 2 C -0.019199 3 C -0.527882 4 H 0.124850 5 H 0.128454 6 H 0.168832 7 C -0.261791 8 H 0.124991 9 C -0.249503 10 H 0.127526 11 H 0.127171 12 C -0.247892 13 H 0.130038 14 C -0.447656 15 H 0.142268 16 H 0.142120 17 H 0.140608 18 H 0.131013 19 H 0.144645 20 H 0.162119 21 H 0.142775 22 H 0.306687 23 O -0.748568 24 C 0.404690 25 C -0.452468 26 H 0.103803 27 H 0.119601 28 H 0.113734 29 C -0.443644 30 H 0.114361 31 H 0.104581 32 H 0.114460 33 C -0.458285 34 H 0.114635 35 H 0.123577 36 H 0.105115 37 Br -0.536868 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035999 2 C 0.149633 3 C 0.032108 7 C 0.007845 9 C 0.005194 12 C 0.013159 14 C -0.022660 23 O -0.748568 24 C 0.404690 25 C -0.115331 29 C -0.110243 33 C -0.114959 37 Br -0.536868 APT charges: 1 1 C -0.011922 2 C 1.407004 3 C -0.931021 4 H 0.037942 5 H 0.062948 6 H -0.090908 7 C 0.128765 8 H -0.071924 9 C 0.160534 10 H -0.074917 11 H -0.075216 12 C 0.175023 13 H -0.075234 14 C 0.113115 15 H -0.042280 16 H -0.043104 17 H -0.059116 18 H -0.073750 19 H -0.019470 20 H -0.003757 21 H -0.040864 22 H 1.057461 23 O -1.568754 24 C 0.849247 25 C 0.045698 26 H -0.098615 27 H -0.060129 28 H -0.066257 29 C 0.038863 30 H -0.058500 31 H -0.135329 32 H -0.058053 33 C 0.029538 34 H -0.064151 35 H -0.054433 36 H -0.077682 37 Br -1.250754 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056543 2 C 1.316096 3 C 0.227331 7 C 0.037370 9 C 0.010401 12 C 0.026039 14 C -0.031384 23 O -1.568754 24 C 0.849247 25 C -0.179303 29 C -0.213019 33 C -0.166727 37 Br -1.250754 Electronic spatial extent (au): = 6446.0361 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1378 Y= 4.7093 Z= 2.1418 Tot= 6.6247 Quadrupole moment (field-independent basis, Debye-Ang): XX= -135.9071 YY= -125.8422 ZZ= -105.0479 XY= -18.0008 XZ= 7.2724 YZ= 2.4949 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6414 YY= -3.5765 ZZ= 17.2179 XY= -18.0008 XZ= 7.2724 YZ= 2.4949 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -134.6250 YYY= -28.8994 ZZZ= 0.1350 XYY= 6.0325 XXY= -31.2200 XXZ= 15.4487 XZZ= -27.4075 YZZ= -28.1012 YYZ= 2.0956 XYZ= 1.5377 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5814.9385 YYYY= -2821.2009 ZZZZ= -402.8503 XXXY= 41.8814 XXXZ= 29.9537 YYYX= 29.8924 YYYZ= -0.9420 ZZZX= -11.5910 ZZZY= -10.9998 XXYY= -1463.6078 XXZZ= -990.8982 YYZZ= -512.8346 XXYZ= 15.5751 YYXZ= -2.5407 ZZXY= 29.1336 N-N= 1.105937870980D+03 E-N=-9.545713197886D+03 KE= 3.059925206925D+03 Exact polarizability: 267.850 49.702 217.878 -10.497 -5.424 161.453 Approx polarizability: 285.856 65.432 237.823 -17.507 -12.835 190.803 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 --- -785.0948 -10.1854 -0.0078 -0.0039 0.0066 7.1062 Low frequencies --- 12.8456 29.0858 46.1440 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 494.7745314 207.3408636 25.5308232 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 -- -785.0946 28.8003 45.8453 Red. masses -- 1.4517 3.9264 2.9946 Frc consts -- 0.5272 0.0019 0.0037 IR Inten -- 9865.9212 2.1329 0.7592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.01 -0.07 -0.01 0.03 0.01 0.10 2 6 0.13 0.06 -0.03 -0.01 -0.06 0.00 -0.01 -0.02 0.10 3 6 0.01 0.06 0.02 0.01 -0.05 0.02 0.01 -0.02 0.14 4 1 0.12 0.13 0.01 0.02 -0.03 0.04 -0.01 -0.02 0.16 5 1 0.14 0.18 -0.02 0.02 -0.07 0.02 0.04 -0.02 0.14 6 1 0.01 -0.03 -0.01 -0.02 -0.05 0.00 -0.06 -0.05 0.11 7 6 -0.00 -0.01 0.00 -0.01 -0.05 -0.03 -0.03 -0.02 0.04 8 1 0.00 -0.00 0.00 -0.03 -0.11 -0.01 -0.12 -0.08 0.08 9 6 -0.00 -0.00 0.00 0.09 0.01 -0.00 0.04 0.02 0.04 10 1 0.00 -0.00 0.00 0.16 -0.04 0.04 0.05 0.04 0.20 11 1 -0.00 -0.00 0.00 0.10 0.07 -0.02 0.17 0.08 -0.03 12 6 -0.00 0.00 -0.00 0.12 0.08 -0.01 -0.08 -0.06 -0.07 13 1 -0.00 0.00 0.00 0.12 -0.01 0.01 -0.22 -0.13 0.01 14 6 -0.00 0.00 0.00 0.27 0.17 0.03 -0.00 -0.01 -0.06 15 1 -0.00 0.00 -0.00 0.35 0.11 0.09 0.02 0.01 0.12 16 1 0.00 0.00 -0.00 0.28 0.26 0.00 0.14 0.07 -0.14 17 1 -0.00 0.00 -0.00 0.28 0.22 0.02 -0.10 -0.07 -0.14 18 1 -0.00 0.00 0.00 0.04 0.14 -0.07 -0.11 -0.07 -0.23 19 1 0.00 -0.01 0.00 -0.05 -0.01 -0.08 -0.06 -0.02 -0.07 20 1 -0.08 0.08 -0.04 -0.00 -0.08 -0.01 0.05 0.01 0.19 21 1 -0.02 -0.02 0.01 0.00 -0.08 -0.01 0.11 0.05 0.06 22 1 0.47 0.80 -0.03 -0.02 -0.02 0.02 0.01 -0.02 0.14 23 8 -0.05 -0.07 -0.00 -0.09 0.02 0.01 -0.01 -0.01 0.07 24 6 0.02 -0.02 0.03 -0.09 0.07 0.00 0.07 0.02 -0.01 25 6 -0.00 -0.00 -0.00 -0.03 0.12 -0.02 0.10 0.06 -0.12 26 1 -0.02 0.02 -0.00 -0.03 0.16 -0.03 0.16 0.09 -0.20 27 1 0.00 -0.00 -0.00 0.02 0.10 -0.01 0.15 0.05 -0.07 28 1 -0.00 0.01 0.00 -0.05 0.14 -0.02 -0.00 0.07 -0.16 29 6 -0.02 -0.02 -0.02 -0.16 0.10 -0.01 -0.00 0.05 -0.07 30 1 -0.01 -0.01 -0.00 -0.20 0.06 0.01 -0.03 0.02 0.01 31 1 -0.04 -0.06 -0.00 -0.16 0.14 -0.03 0.06 0.07 -0.15 32 1 -0.01 -0.01 -0.01 -0.19 0.12 -0.02 -0.11 0.07 -0.12 33 6 -0.00 -0.00 -0.00 -0.07 0.04 0.01 0.19 -0.00 0.04 34 1 0.00 0.00 -0.00 -0.11 -0.01 0.02 0.18 -0.02 0.12 35 1 0.00 0.00 0.01 -0.01 0.01 0.02 0.23 -0.02 0.07 36 1 0.01 0.00 -0.03 -0.07 0.08 -0.00 0.26 0.00 -0.02 37 35 -0.01 -0.01 0.00 -0.00 -0.07 0.00 -0.05 -0.00 -0.04 4 5 6 A A A Frequencies -- 48.4912 53.2484 68.8867 Red. masses -- 2.3537 2.4654 2.9636 Frc consts -- 0.0033 0.0041 0.0083 IR Inten -- 0.3667 0.7176 0.9462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.03 -0.02 0.05 0.10 0.01 0.01 2 6 -0.02 0.01 0.01 0.00 -0.04 0.04 0.06 -0.04 -0.02 3 6 -0.01 0.03 0.01 0.01 -0.04 0.06 0.02 -0.08 -0.05 4 1 0.00 0.04 0.01 0.00 -0.04 0.06 0.00 -0.10 -0.07 5 1 -0.00 0.03 0.01 0.03 -0.02 0.05 -0.01 -0.06 -0.05 6 1 -0.02 0.01 0.01 -0.02 -0.07 0.05 0.08 -0.06 -0.02 7 6 -0.07 -0.04 -0.02 0.07 0.03 0.08 0.11 0.00 0.02 8 1 -0.14 -0.13 0.03 0.14 0.12 0.03 0.10 -0.05 0.04 9 6 -0.00 0.02 0.03 -0.00 -0.05 0.01 0.14 0.04 0.07 10 1 0.03 0.03 0.18 -0.02 -0.07 -0.18 0.12 0.10 0.25 11 1 0.09 0.12 -0.03 -0.13 -0.16 0.09 0.28 0.12 -0.01 12 6 -0.08 -0.04 -0.02 0.11 0.06 0.08 -0.01 -0.12 -0.01 13 1 -0.18 -0.18 0.06 0.25 0.24 -0.02 -0.17 -0.21 0.07 14 6 0.05 0.06 0.07 -0.02 -0.07 -0.03 -0.00 -0.09 0.04 15 1 0.09 0.06 0.26 -0.07 -0.07 -0.29 -0.04 -0.02 0.25 16 1 0.16 0.21 -0.02 -0.18 -0.25 0.09 0.16 -0.00 -0.06 17 1 -0.02 0.01 0.02 0.07 0.03 0.03 -0.13 -0.22 -0.03 18 1 -0.13 -0.03 -0.21 0.16 0.07 0.33 0.01 -0.19 -0.21 19 1 -0.10 -0.04 -0.13 0.10 0.02 0.19 0.09 0.01 -0.02 20 1 -0.04 0.03 0.05 0.04 -0.04 0.01 0.12 -0.02 0.04 21 1 0.02 0.02 -0.01 -0.02 -0.03 0.06 0.09 0.05 0.00 22 1 -0.01 0.03 0.01 0.01 -0.03 0.06 0.04 -0.09 -0.06 23 8 0.00 0.02 -0.00 -0.01 -0.02 0.02 0.04 -0.09 -0.07 24 6 0.01 0.01 -0.00 0.00 0.04 0.00 -0.03 -0.00 -0.02 25 6 -0.08 -0.08 0.09 -0.02 0.01 0.08 0.03 0.05 0.10 26 1 -0.08 -0.09 0.09 -0.01 0.05 0.07 -0.04 0.11 0.17 27 1 -0.16 -0.03 0.16 -0.03 0.03 0.16 0.06 0.03 0.09 28 1 -0.07 -0.19 0.10 -0.02 -0.07 0.08 0.11 0.04 0.14 29 6 0.13 -0.06 -0.10 0.03 0.01 -0.11 -0.09 0.02 -0.04 30 1 0.20 0.01 -0.18 0.04 0.02 -0.16 -0.13 -0.01 -0.11 31 1 0.13 -0.07 -0.10 0.04 0.05 -0.13 -0.14 0.09 -0.00 32 1 0.16 -0.18 -0.09 0.02 -0.08 -0.12 -0.04 0.00 -0.01 33 6 -0.01 0.18 -0.01 0.01 0.16 0.00 -0.12 0.03 -0.05 34 1 0.05 0.25 -0.08 0.02 0.17 -0.05 -0.18 -0.02 -0.14 35 1 -0.11 0.23 0.05 -0.01 0.18 0.08 -0.06 0.01 -0.03 36 1 -0.01 0.16 -0.01 0.01 0.21 -0.01 -0.18 0.13 -0.02 37 35 0.02 -0.02 -0.01 -0.04 -0.01 -0.05 -0.04 0.05 0.00 7 8 9 A A A Frequencies -- 83.8307 95.2904 120.8443 Red. masses -- 3.4689 4.3388 4.2726 Frc consts -- 0.0144 0.0232 0.0368 IR Inten -- 2.9174 9.5139 2.3467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.14 -0.07 0.04 0.13 0.05 -0.02 0.07 2 6 -0.03 0.02 -0.03 -0.05 0.04 0.09 0.02 0.00 0.15 3 6 0.01 -0.02 0.07 -0.05 0.08 0.06 0.07 -0.03 0.25 4 1 -0.02 0.00 0.16 -0.05 0.06 0.03 0.09 0.05 0.37 5 1 0.08 -0.09 0.07 -0.09 0.09 0.06 0.10 -0.18 0.27 6 1 -0.10 0.09 -0.03 -0.05 -0.01 0.09 -0.04 0.06 0.16 7 6 -0.06 -0.03 -0.16 -0.08 0.03 0.13 0.00 -0.03 0.01 8 1 -0.05 -0.02 -0.16 -0.10 0.04 0.13 -0.02 0.09 -0.01 9 6 -0.10 -0.03 -0.12 -0.06 0.03 0.09 -0.10 -0.13 -0.08 10 1 -0.12 -0.04 -0.21 -0.04 0.01 0.08 -0.14 -0.12 -0.23 11 1 -0.22 -0.04 -0.08 -0.04 0.00 0.09 -0.18 -0.25 -0.01 12 6 0.01 -0.04 0.02 -0.08 0.11 0.02 -0.03 -0.07 -0.02 13 1 0.12 -0.13 -0.00 -0.11 0.16 0.02 0.03 -0.15 -0.02 14 6 -0.01 0.04 0.20 0.00 0.10 -0.09 0.08 0.03 0.07 15 1 0.01 0.02 0.18 0.04 0.06 -0.11 0.15 -0.04 0.10 16 1 -0.13 0.15 0.23 0.04 0.05 -0.10 0.03 0.13 0.06 17 1 0.08 0.02 0.32 -0.01 0.17 -0.16 0.13 0.06 0.11 18 1 -0.01 -0.02 0.05 -0.11 0.15 0.03 -0.09 -0.01 -0.03 19 1 -0.04 -0.04 -0.14 -0.08 0.03 0.12 0.06 -0.07 0.08 20 1 -0.05 -0.02 -0.16 -0.09 0.06 0.12 0.04 -0.01 0.08 21 1 -0.02 -0.10 -0.13 -0.08 0.06 0.13 0.10 -0.07 0.07 22 1 0.04 -0.05 0.07 -0.00 0.03 -0.00 0.03 0.04 0.09 23 8 0.12 -0.09 -0.00 0.17 -0.10 -0.16 -0.06 -0.02 -0.06 24 6 0.08 0.01 0.01 0.05 -0.03 -0.05 -0.07 -0.04 -0.04 25 6 0.16 0.08 0.08 0.14 0.05 0.08 -0.09 -0.06 -0.04 26 1 0.12 0.15 0.12 0.01 0.08 0.21 -0.10 -0.08 -0.04 27 1 0.22 0.05 0.09 0.17 0.01 -0.02 -0.11 -0.05 -0.06 28 1 0.21 0.08 0.10 0.30 0.10 0.15 -0.09 -0.05 -0.04 29 6 0.00 0.04 -0.03 -0.01 0.02 0.01 -0.06 -0.05 -0.01 30 1 -0.05 -0.00 -0.06 -0.07 -0.03 -0.07 -0.06 -0.04 -0.02 31 1 -0.02 0.12 -0.03 -0.10 0.07 0.09 -0.07 -0.06 0.01 32 1 0.00 0.03 -0.03 0.09 0.04 0.06 -0.04 -0.04 -0.00 33 6 0.05 0.02 -0.00 -0.11 -0.06 -0.12 -0.11 -0.06 -0.05 34 1 -0.01 -0.04 -0.06 -0.18 -0.13 -0.22 -0.10 -0.06 -0.06 35 1 0.13 -0.00 0.03 -0.04 -0.10 -0.15 -0.11 -0.06 -0.08 36 1 0.02 0.12 0.01 -0.21 0.02 -0.04 -0.12 -0.07 -0.04 37 35 -0.04 0.01 0.01 0.02 -0.06 -0.03 0.06 0.09 -0.04 10 11 12 A A A Frequencies -- 127.8779 141.9083 147.4962 Red. masses -- 2.8928 4.2386 2.1020 Frc consts -- 0.0279 0.0503 0.0269 IR Inten -- 0.9069 1.8724 0.8619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 -0.03 0.03 0.02 -0.02 0.01 -0.04 2 6 -0.04 0.03 0.05 -0.04 -0.02 -0.04 -0.03 0.02 -0.01 3 6 0.01 -0.02 0.17 -0.09 -0.05 -0.11 -0.03 -0.02 0.01 4 1 -0.01 0.04 0.30 -0.15 -0.13 -0.18 -0.06 -0.03 0.02 5 1 0.08 -0.14 0.18 -0.14 0.03 -0.12 -0.02 -0.01 0.01 6 1 -0.13 0.10 0.05 0.05 -0.00 -0.05 -0.04 0.03 -0.01 7 6 -0.01 0.06 -0.11 -0.10 -0.04 -0.00 0.14 0.18 0.07 8 1 -0.07 -0.08 -0.05 -0.17 -0.12 0.05 0.34 0.39 -0.07 9 6 0.12 0.19 0.00 -0.04 0.02 0.04 -0.03 0.04 -0.04 10 1 0.17 0.19 0.19 -0.00 -0.02 0.07 -0.12 0.11 -0.15 11 1 0.19 0.36 -0.07 -0.04 0.06 0.03 -0.05 -0.11 0.00 12 6 0.07 0.07 0.02 -0.03 0.06 0.03 -0.07 -0.02 -0.05 13 1 0.06 0.13 0.01 -0.01 0.11 0.01 -0.13 -0.11 -0.01 14 6 -0.15 -0.03 0.04 -0.02 0.03 -0.03 -0.02 0.06 0.04 15 1 -0.29 0.08 -0.03 -0.01 0.00 -0.12 -0.02 0.11 0.27 16 1 -0.19 -0.11 0.08 -0.07 -0.03 0.01 0.12 0.20 -0.06 17 1 -0.17 -0.14 0.10 0.01 0.10 -0.02 -0.12 -0.06 -0.01 18 1 0.18 -0.03 0.05 -0.03 0.08 0.08 -0.09 -0.02 -0.17 19 1 -0.10 0.12 -0.24 -0.11 -0.04 -0.12 0.20 0.18 0.38 20 1 0.03 -0.01 -0.05 -0.04 0.05 0.12 0.01 -0.05 -0.23 21 1 0.04 -0.02 -0.06 0.02 0.10 -0.02 -0.19 -0.07 0.04 22 1 -0.01 -0.01 0.08 0.01 -0.08 -0.00 -0.02 -0.04 0.03 23 8 -0.03 -0.02 -0.01 -0.07 -0.19 0.11 -0.03 -0.03 0.03 24 6 -0.03 -0.02 -0.01 -0.03 -0.08 0.05 -0.01 -0.01 0.01 25 6 -0.04 -0.03 -0.02 0.03 -0.01 0.07 -0.01 -0.01 0.01 26 1 -0.03 -0.03 -0.02 0.07 0.11 0.01 0.01 0.01 -0.02 27 1 -0.04 -0.03 -0.02 0.11 -0.02 0.19 0.00 -0.01 0.04 28 1 -0.04 -0.03 -0.02 -0.02 -0.07 0.05 -0.03 -0.02 -0.00 29 6 -0.03 -0.02 -0.01 -0.17 -0.05 -0.14 -0.03 -0.01 -0.03 30 1 -0.03 -0.02 -0.01 -0.23 -0.11 -0.12 -0.04 -0.02 -0.01 31 1 -0.03 -0.02 -0.02 -0.09 0.09 -0.27 -0.01 0.01 -0.06 32 1 -0.03 -0.02 -0.02 -0.30 -0.11 -0.21 -0.07 -0.02 -0.05 33 6 -0.04 -0.03 -0.02 0.07 0.00 0.09 0.02 0.00 0.03 34 1 -0.04 -0.03 -0.02 0.01 -0.06 0.09 0.01 -0.01 0.03 35 1 -0.03 -0.03 -0.02 0.17 -0.02 0.22 0.05 -0.00 0.06 36 1 -0.04 -0.02 -0.01 0.12 0.14 0.02 0.04 0.03 0.01 37 35 0.03 -0.03 -0.01 0.09 0.05 -0.02 0.02 -0.04 -0.01 13 14 15 A A A Frequencies -- 187.2345 228.9006 249.7180 Red. masses -- 2.4166 1.0198 1.1252 Frc consts -- 0.0499 0.0315 0.0413 IR Inten -- 2.0981 0.2543 0.0417 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.15 0.13 0.00 -0.00 0.00 0.01 0.00 0.01 2 6 0.05 0.02 0.04 0.00 0.00 0.00 0.00 -0.00 0.01 3 6 -0.03 -0.02 -0.06 0.00 0.01 -0.00 -0.00 0.00 -0.01 4 1 -0.06 -0.09 -0.16 0.00 0.01 -0.01 0.00 -0.00 -0.02 5 1 -0.11 0.08 -0.06 -0.00 0.01 -0.00 -0.01 0.01 -0.01 6 1 0.08 -0.09 0.04 0.00 0.00 0.00 0.01 -0.01 0.01 7 6 0.00 0.05 -0.04 -0.00 -0.00 -0.00 -0.03 -0.02 -0.01 8 1 -0.18 0.08 0.02 -0.01 -0.00 -0.00 -0.05 -0.02 -0.00 9 6 -0.04 0.00 -0.11 0.00 -0.00 -0.00 -0.02 -0.02 -0.03 10 1 -0.06 0.01 -0.19 0.00 -0.00 -0.00 -0.01 -0.06 -0.14 11 1 -0.08 -0.06 -0.08 0.00 -0.00 -0.00 -0.12 -0.07 0.02 12 6 0.00 0.01 -0.05 0.00 -0.00 -0.00 0.06 0.05 0.03 13 1 0.08 -0.03 -0.07 0.00 -0.00 -0.00 0.13 0.12 -0.01 14 6 -0.04 0.04 0.07 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 15 1 -0.04 0.03 -0.01 0.00 -0.00 -0.01 -0.17 0.23 0.44 16 1 -0.19 0.09 0.12 -0.00 -0.00 0.00 0.45 0.04 -0.23 17 1 0.06 0.04 0.19 0.01 -0.00 0.00 -0.39 -0.34 -0.26 18 1 0.01 0.01 -0.02 0.00 -0.00 -0.00 0.08 0.05 0.14 19 1 0.05 -0.02 -0.17 -0.00 -0.00 -0.01 -0.02 -0.03 -0.04 20 1 0.26 0.14 0.43 0.00 -0.00 0.00 0.00 0.01 0.05 21 1 0.41 0.35 -0.01 0.01 -0.00 0.00 0.04 0.02 -0.01 22 1 -0.01 -0.08 -0.04 -0.01 0.01 0.00 0.00 0.00 -0.00 23 8 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 24 6 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 26 1 -0.02 -0.01 -0.00 -0.16 -0.18 0.21 -0.00 -0.00 0.01 27 1 -0.02 -0.00 0.01 -0.09 -0.03 -0.29 -0.00 -0.00 -0.01 28 1 -0.02 -0.01 -0.00 0.21 0.17 0.10 0.01 0.00 0.00 29 6 -0.02 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 30 1 -0.02 -0.00 -0.01 0.10 0.05 0.35 -0.00 0.00 0.00 31 1 -0.02 0.01 0.00 0.28 -0.17 -0.24 0.00 -0.00 -0.00 32 1 -0.01 -0.00 -0.00 -0.32 0.08 -0.15 -0.00 0.00 -0.00 33 6 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 34 1 -0.00 0.01 0.00 -0.21 -0.19 -0.11 0.00 0.00 0.00 35 1 -0.02 0.00 -0.00 0.26 -0.09 0.14 -0.00 0.00 -0.00 36 1 -0.01 -0.01 -0.00 -0.06 0.31 -0.02 -0.00 -0.00 -0.00 37 35 -0.01 -0.04 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 16 17 18 A A A Frequencies -- 275.5894 276.2413 281.4973 Red. masses -- 2.5244 1.0423 1.0829 Frc consts -- 0.1130 0.0469 0.0506 IR Inten -- 3.1130 0.3729 0.4732 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.12 -0.00 -0.00 0.00 -0.01 -0.02 0.02 2 6 0.01 0.10 -0.10 0.00 0.00 0.00 0.00 -0.01 0.01 3 6 0.04 -0.08 0.06 -0.00 0.00 -0.00 0.00 0.02 -0.01 4 1 -0.05 -0.01 0.27 0.00 0.00 -0.01 0.02 0.01 -0.04 5 1 0.14 -0.27 0.08 -0.01 0.01 -0.00 -0.01 0.04 -0.01 6 1 -0.07 0.15 -0.10 0.01 0.00 0.00 0.01 -0.02 0.01 7 6 0.05 -0.00 -0.05 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 8 1 0.07 -0.08 -0.04 -0.01 -0.00 0.00 -0.01 0.01 0.01 9 6 -0.10 -0.01 0.11 0.00 -0.00 -0.00 0.01 0.00 -0.01 10 1 -0.15 0.04 0.08 0.00 -0.00 -0.00 0.02 -0.01 -0.01 11 1 -0.15 0.03 0.13 0.00 0.00 -0.00 0.02 -0.00 -0.02 12 6 -0.09 0.00 0.13 0.00 0.00 -0.00 0.01 0.00 -0.02 13 1 -0.11 0.06 0.12 0.00 0.00 -0.00 0.01 -0.01 -0.02 14 6 0.07 -0.02 -0.08 -0.00 0.00 0.00 -0.01 0.00 0.01 15 1 0.16 -0.10 -0.07 -0.00 0.00 0.00 -0.02 0.02 0.01 16 1 0.20 -0.11 -0.11 0.00 0.00 -0.00 -0.03 0.02 0.01 17 1 0.01 0.14 -0.25 -0.00 -0.00 0.00 -0.00 -0.02 0.03 18 1 -0.13 0.05 0.14 0.00 0.00 -0.00 0.02 -0.01 -0.02 19 1 0.13 -0.10 -0.10 -0.00 -0.00 -0.00 -0.02 0.01 0.01 20 1 0.12 0.13 0.02 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 21 1 0.15 0.25 -0.17 -0.00 -0.01 0.00 -0.02 -0.03 0.02 22 1 0.01 -0.13 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 23 8 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.02 -0.00 -0.01 24 6 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 25 6 -0.01 -0.01 -0.00 -0.02 -0.01 -0.03 0.01 0.00 0.00 26 1 0.06 0.06 -0.10 0.05 0.01 -0.12 0.25 0.26 -0.32 27 1 0.01 0.01 0.14 -0.01 0.00 0.05 0.12 0.04 0.46 28 1 -0.12 -0.10 -0.05 -0.11 -0.06 -0.07 -0.33 -0.29 -0.14 29 6 -0.00 0.00 0.01 0.02 -0.00 0.02 0.02 -0.00 0.03 30 1 0.01 0.01 0.10 -0.02 -0.03 -0.28 0.08 0.04 0.31 31 1 0.06 -0.04 -0.05 -0.20 0.10 0.22 0.21 -0.15 -0.14 32 1 -0.09 0.03 -0.03 0.31 -0.08 0.15 -0.23 0.10 -0.08 33 6 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.04 -0.00 -0.02 34 1 -0.05 -0.04 -0.03 -0.30 -0.30 -0.16 -0.11 -0.07 -0.10 35 1 0.04 -0.02 0.02 0.40 -0.14 0.21 0.03 -0.03 -0.01 36 1 -0.03 0.06 0.00 -0.07 0.47 -0.03 -0.10 0.09 0.01 37 35 -0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 20 21 A A A Frequencies -- 321.3962 336.5871 342.3956 Red. masses -- 3.6349 2.4178 2.4697 Frc consts -- 0.2212 0.1614 0.1706 IR Inten -- 6.5951 4.3573 28.9867 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.11 0.01 -0.01 -0.01 0.00 0.01 -0.03 0.00 2 6 0.13 -0.15 -0.06 0.00 0.01 0.01 0.05 -0.02 -0.01 3 6 0.16 -0.18 -0.03 -0.01 -0.00 -0.00 0.09 0.03 -0.01 4 1 0.18 -0.12 0.07 -0.03 -0.02 -0.02 0.16 0.09 0.04 5 1 0.23 -0.27 -0.03 -0.03 0.01 -0.00 0.10 -0.05 0.00 6 1 0.18 -0.16 -0.06 0.00 0.01 0.01 0.06 -0.02 -0.01 7 6 0.00 -0.05 0.03 -0.01 -0.00 0.00 0.00 -0.02 0.01 8 1 0.01 -0.06 0.03 -0.00 -0.00 0.00 0.01 -0.02 0.01 9 6 -0.06 0.02 0.05 0.00 -0.00 -0.00 -0.01 -0.00 0.01 10 1 -0.04 0.00 0.05 0.01 -0.00 0.00 -0.00 -0.01 0.01 11 1 -0.04 0.01 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.01 12 6 -0.11 0.15 -0.02 0.00 -0.00 -0.00 -0.02 0.03 -0.01 13 1 -0.15 0.18 -0.01 0.01 -0.00 -0.00 -0.03 0.04 -0.01 14 6 -0.16 0.18 0.00 0.00 -0.00 0.00 -0.04 0.04 0.00 15 1 -0.21 0.23 0.02 0.00 -0.00 0.00 -0.05 0.06 0.01 16 1 -0.20 0.22 0.01 0.00 -0.00 0.00 -0.05 0.06 0.00 17 1 -0.15 0.11 0.07 0.00 -0.01 0.00 -0.04 0.02 0.02 18 1 -0.14 0.18 -0.01 0.01 -0.00 -0.00 -0.03 0.04 -0.00 19 1 -0.00 -0.05 0.03 -0.01 0.00 0.00 0.00 -0.02 0.01 20 1 0.03 -0.10 -0.01 -0.02 0.00 -0.03 0.00 -0.03 -0.02 21 1 0.02 -0.11 0.02 -0.02 -0.03 0.01 0.00 -0.05 0.01 22 1 0.14 -0.07 -0.04 0.03 -0.03 -0.01 -0.00 0.02 -0.07 23 8 -0.02 -0.03 0.02 0.10 -0.09 -0.08 0.05 0.11 -0.08 24 6 0.00 0.00 0.00 0.03 -0.02 -0.02 0.01 0.03 -0.03 25 6 0.02 0.03 -0.06 -0.07 -0.12 -0.06 -0.09 -0.08 0.15 26 1 0.01 -0.00 -0.04 -0.01 -0.28 -0.09 -0.11 -0.05 0.17 27 1 0.05 -0.00 -0.15 -0.23 -0.05 -0.08 -0.23 0.02 0.34 28 1 0.03 0.13 -0.05 -0.13 -0.16 -0.08 -0.03 -0.35 0.17 29 6 0.05 -0.01 0.05 -0.12 0.08 0.14 -0.08 0.07 -0.08 30 1 0.09 0.03 0.08 -0.24 -0.06 0.31 -0.18 -0.03 -0.11 31 1 0.05 -0.10 0.08 -0.16 0.06 0.19 -0.08 0.22 -0.13 32 1 0.08 0.02 0.06 -0.13 0.35 0.14 -0.14 0.05 -0.11 33 6 -0.03 0.05 -0.01 0.09 0.15 0.01 0.11 -0.12 0.02 34 1 -0.00 0.09 -0.08 0.19 0.26 -0.03 0.02 -0.23 0.22 35 1 -0.09 0.08 0.00 -0.01 0.24 0.21 0.27 -0.21 -0.03 36 1 -0.06 0.05 0.01 0.18 0.20 -0.09 0.20 -0.13 -0.06 37 35 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 22 23 24 A A A Frequencies -- 410.4192 427.3256 439.9966 Red. masses -- 2.1630 2.3880 2.4935 Frc consts -- 0.2147 0.2569 0.2844 IR Inten -- 44.9349 3.8258 9.5052 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 0.07 -0.11 -0.00 -0.02 -0.01 -0.01 2 6 -0.04 -0.06 -0.02 0.05 -0.08 0.16 0.19 0.22 0.12 3 6 0.05 0.07 0.01 -0.02 0.03 -0.02 -0.06 -0.10 -0.04 4 1 0.04 0.02 -0.08 0.03 -0.11 -0.34 -0.16 -0.16 -0.04 5 1 0.14 0.20 -0.03 -0.19 0.34 -0.05 -0.35 -0.18 0.03 6 1 -0.07 -0.09 -0.02 0.07 -0.12 0.16 0.26 0.28 0.11 7 6 0.01 0.01 -0.02 0.03 0.07 -0.15 -0.02 -0.03 0.01 8 1 0.02 0.00 -0.02 0.01 0.07 -0.14 -0.03 -0.05 0.01 9 6 -0.01 0.01 0.00 -0.08 0.10 -0.00 0.01 -0.02 0.01 10 1 -0.02 0.02 -0.00 -0.17 0.19 0.02 0.04 -0.04 0.04 11 1 -0.02 0.01 0.01 -0.17 0.21 0.00 0.03 0.00 -0.01 12 6 -0.01 0.00 0.01 -0.08 -0.01 0.12 0.01 0.01 -0.01 13 1 -0.02 0.01 0.01 -0.07 0.01 0.12 0.01 0.01 -0.01 14 6 -0.00 0.00 -0.00 0.04 -0.03 -0.03 -0.01 0.01 0.00 15 1 0.01 -0.01 -0.01 0.14 -0.12 -0.05 -0.03 0.03 0.01 16 1 0.01 -0.00 -0.01 0.15 -0.12 -0.05 -0.02 0.02 0.00 17 1 -0.00 0.02 -0.02 0.00 0.14 -0.18 -0.01 -0.02 0.02 18 1 -0.02 0.01 0.01 -0.08 -0.00 0.11 0.01 0.01 -0.00 19 1 0.02 0.00 -0.01 0.02 0.08 -0.13 -0.01 -0.04 -0.02 20 1 0.06 -0.04 0.05 0.09 -0.16 -0.14 -0.16 0.09 -0.30 21 1 0.04 0.04 -0.03 0.11 -0.34 0.04 -0.12 -0.32 0.11 22 1 0.02 0.03 0.13 0.02 0.04 0.04 0.02 -0.29 -0.13 23 8 0.11 0.01 0.11 -0.01 -0.01 -0.01 0.04 -0.00 0.04 24 6 0.10 0.02 0.10 -0.01 0.01 -0.01 0.02 0.03 0.04 25 6 -0.00 -0.09 -0.08 -0.01 0.01 0.01 -0.03 -0.01 -0.02 26 1 0.12 -0.35 -0.16 -0.02 0.04 0.02 0.03 -0.13 -0.06 27 1 -0.15 -0.04 -0.20 0.00 0.01 0.03 -0.10 0.02 -0.07 28 1 -0.15 -0.01 -0.15 0.01 -0.00 0.02 -0.09 0.01 -0.05 29 6 -0.05 0.06 -0.08 0.01 -0.00 0.01 0.01 0.04 -0.04 30 1 -0.18 -0.07 -0.18 0.03 0.02 0.02 0.00 0.03 -0.08 31 1 -0.02 0.34 -0.20 0.01 -0.05 0.02 0.04 0.12 -0.09 32 1 -0.15 -0.05 -0.14 0.03 0.01 0.02 -0.03 -0.03 -0.06 33 6 -0.11 -0.01 0.01 0.01 -0.00 -0.01 -0.04 -0.02 0.03 34 1 -0.13 -0.02 -0.18 0.02 -0.00 0.03 -0.05 -0.03 0.01 35 1 -0.18 -0.02 -0.16 0.02 -0.01 -0.00 -0.05 -0.04 -0.08 36 1 -0.32 -0.04 0.21 0.04 -0.02 -0.03 -0.10 -0.07 0.10 37 35 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 469.4728 477.8719 495.0982 Red. masses -- 2.6635 2.9767 2.6377 Frc consts -- 0.3459 0.4005 0.3809 IR Inten -- 130.3836 14.8717 10.5801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.10 0.00 0.12 2 6 -0.04 -0.03 -0.03 0.04 0.03 0.02 0.06 -0.04 -0.07 3 6 -0.06 -0.07 0.02 0.01 -0.00 -0.02 0.09 -0.10 -0.05 4 1 -0.18 -0.18 -0.05 0.05 0.05 0.03 0.13 0.06 0.22 5 1 0.03 0.13 -0.03 -0.06 -0.10 0.01 0.17 -0.41 -0.00 6 1 -0.07 -0.05 -0.02 0.08 0.05 0.02 0.17 -0.07 -0.08 7 6 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.14 0.15 0.03 8 1 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.23 0.24 0.04 9 6 0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.04 0.12 -0.09 10 1 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.07 0.16 -0.08 11 1 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.09 0.14 -0.08 12 6 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.02 -0.05 0.04 13 1 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.07 -0.10 0.03 14 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.08 -0.10 0.01 15 1 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.15 -0.17 -0.01 16 1 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.15 -0.16 -0.01 17 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.06 0.01 -0.10 18 1 0.01 -0.00 -0.01 0.00 -0.01 0.00 0.06 -0.11 0.02 19 1 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.23 0.24 0.04 20 1 -0.00 0.01 0.03 -0.02 0.01 -0.03 -0.12 0.03 0.11 21 1 -0.01 0.05 -0.01 -0.01 -0.05 0.02 -0.14 0.07 0.11 22 1 0.10 0.02 0.17 -0.06 -0.02 -0.06 0.08 -0.01 -0.13 23 8 -0.08 -0.12 0.11 -0.13 0.15 0.11 0.01 -0.01 0.01 24 6 0.07 0.10 -0.07 0.08 -0.10 -0.06 0.01 0.02 0.01 25 6 -0.07 -0.02 0.05 0.16 -0.14 0.04 -0.01 0.00 -0.00 26 1 -0.11 -0.13 0.12 0.05 0.01 0.14 0.00 -0.04 -0.01 27 1 -0.32 0.11 0.10 0.23 -0.16 0.11 -0.05 0.01 -0.01 28 1 0.03 -0.23 0.09 0.33 -0.22 0.11 -0.03 0.00 -0.01 29 6 0.10 0.17 0.02 -0.09 -0.03 0.03 0.01 0.02 -0.01 30 1 0.12 0.20 0.12 -0.30 -0.23 0.10 0.02 0.03 -0.01 31 1 0.04 0.02 0.12 -0.17 0.10 0.08 0.02 0.03 -0.01 32 1 0.19 0.34 0.07 -0.08 0.20 0.04 0.01 0.01 -0.01 33 6 0.04 -0.05 -0.15 0.01 0.04 -0.15 -0.00 -0.00 0.01 34 1 -0.04 -0.14 -0.11 0.04 0.10 -0.45 -0.02 -0.02 0.01 35 1 0.09 -0.13 -0.41 -0.09 0.11 -0.07 0.01 -0.02 -0.02 36 1 -0.07 -0.14 -0.03 -0.12 0.15 -0.05 -0.02 -0.01 0.02 37 35 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 615.1820 706.8458 737.2626 Red. masses -- 1.3658 2.9617 3.3782 Frc consts -- 0.3045 0.8718 1.0819 IR Inten -- 287.5179 1278.1275 70.7811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 2 6 0.04 0.05 -0.03 0.03 0.06 0.04 0.01 0.01 0.00 3 6 0.12 -0.00 0.05 0.17 0.23 -0.07 0.05 0.06 -0.01 4 1 -0.28 -0.39 -0.25 0.41 0.44 0.07 0.11 0.09 -0.01 5 1 0.29 0.55 -0.08 0.06 -0.14 0.01 0.06 0.05 -0.01 6 1 -0.06 -0.06 -0.02 0.20 0.22 0.02 0.03 0.03 0.00 7 6 -0.04 0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.08 0.00 0.04 0.03 0.00 -0.02 -0.02 -0.03 0.02 9 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.04 11 1 0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.02 -0.03 0.02 12 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.02 -0.01 0.01 14 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 17 1 0.01 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 1 0.02 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.03 19 1 -0.04 0.01 -0.02 0.01 -0.01 0.02 -0.00 -0.00 -0.04 20 1 -0.07 0.06 -0.12 0.03 -0.03 0.02 0.00 0.00 -0.04 21 1 -0.12 -0.03 0.05 0.05 -0.03 -0.01 -0.02 -0.02 0.01 22 1 0.09 -0.30 0.32 -0.34 -0.41 -0.01 -0.12 -0.11 0.01 23 8 -0.00 0.01 -0.00 -0.00 -0.15 0.13 -0.10 -0.07 -0.06 24 6 -0.04 -0.01 -0.03 -0.07 -0.02 -0.07 -0.09 -0.02 -0.10 25 6 -0.01 0.00 -0.00 -0.06 0.05 -0.00 0.15 -0.18 -0.03 26 1 -0.03 0.05 0.01 -0.08 0.05 0.02 0.10 -0.09 0.01 27 1 0.04 -0.01 0.01 -0.07 0.05 -0.01 0.23 -0.21 0.00 28 1 0.02 0.01 0.01 -0.04 0.04 0.01 0.26 -0.23 0.01 29 6 -0.02 -0.04 0.00 -0.02 -0.04 0.00 0.08 0.21 -0.06 30 1 -0.02 -0.04 0.00 0.02 0.00 0.03 0.17 0.30 -0.01 31 1 -0.02 -0.04 0.01 -0.03 -0.11 0.05 0.06 0.08 0.01 32 1 -0.02 -0.04 0.00 0.02 0.01 0.02 0.18 0.31 -0.02 33 6 0.00 -0.00 -0.01 0.03 0.00 -0.08 -0.12 -0.01 0.21 34 1 0.01 0.01 0.01 0.02 -0.00 -0.07 -0.11 -0.00 0.32 35 1 -0.00 0.01 0.04 0.02 -0.00 -0.09 -0.10 0.00 0.29 36 1 0.03 0.01 -0.04 0.03 -0.02 -0.07 -0.04 -0.01 0.14 37 35 -0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.00 31 32 33 A A A Frequencies -- 739.8237 765.0122 842.2326 Red. masses -- 1.0706 1.1447 1.2492 Frc consts -- 0.3452 0.3947 0.5221 IR Inten -- 10.7750 6.4031 27.0778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.04 -0.05 -0.02 -0.05 -0.09 -0.02 2 6 0.01 0.01 0.00 0.02 0.03 0.01 0.02 0.03 -0.00 3 6 0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 0.00 0.01 4 1 -0.02 -0.03 -0.02 -0.06 -0.07 -0.04 -0.09 -0.07 -0.03 5 1 -0.01 0.02 -0.00 -0.03 0.06 0.00 -0.05 0.04 0.01 6 1 0.00 0.03 0.00 0.01 0.10 0.00 0.03 0.18 -0.01 7 6 -0.02 -0.02 -0.01 -0.04 -0.03 -0.02 0.01 0.00 0.01 8 1 0.17 0.25 -0.16 0.26 0.19 -0.20 0.12 -0.20 0.02 9 6 -0.03 -0.03 -0.02 0.00 0.01 -0.00 0.06 0.05 0.02 10 1 0.05 0.00 0.44 0.10 -0.10 -0.06 -0.07 0.10 -0.31 11 1 0.27 0.27 -0.22 -0.13 0.09 0.03 -0.11 -0.24 0.16 12 6 -0.03 -0.02 -0.02 0.04 0.03 0.03 -0.04 -0.03 -0.01 13 1 0.25 0.20 -0.19 -0.19 -0.24 0.19 -0.03 0.25 -0.08 14 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.03 -0.02 -0.02 15 1 0.09 -0.06 0.11 -0.13 0.11 -0.16 0.20 -0.19 0.19 16 1 0.01 0.14 -0.04 0.01 -0.23 0.06 -0.03 0.30 -0.09 17 1 0.03 0.03 0.02 -0.06 -0.05 -0.05 0.09 0.12 0.05 18 1 0.01 0.03 0.37 -0.05 0.03 -0.35 0.14 -0.16 0.18 19 1 0.07 -0.04 0.33 -0.03 0.04 0.37 -0.17 0.18 -0.03 20 1 -0.01 0.02 0.15 -0.03 0.02 0.35 0.01 -0.06 0.33 21 1 0.13 0.06 -0.07 0.28 0.14 -0.18 0.21 0.16 -0.17 22 1 0.01 -0.01 0.01 0.05 -0.03 0.01 0.07 -0.02 0.00 23 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 1 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 28 1 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 29 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 30 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 32 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 34 1 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 35 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 36 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 37 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 35 36 A A A Frequencies -- 871.9838 879.1346 893.7163 Red. masses -- 1.7653 1.7476 2.0925 Frc consts -- 0.7908 0.7958 0.9847 IR Inten -- 4.6794 1.4186 3.5789 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 0.01 -0.06 0.09 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.07 -0.07 3 6 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.04 0.04 -0.00 4 1 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.27 0.02 0.21 5 1 -0.02 -0.01 0.01 0.01 0.03 -0.00 0.19 -0.03 -0.03 6 1 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.04 -0.05 -0.08 7 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.07 -0.06 -0.00 8 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.04 -0.00 0.03 9 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.09 -0.02 -0.14 10 1 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.11 -0.02 -0.06 11 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.15 -0.01 -0.16 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.03 0.12 13 1 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.09 -0.19 0.10 14 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.09 0.10 0.03 15 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.10 -0.10 -0.13 16 1 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.19 -0.17 -0.04 17 1 0.00 -0.01 0.00 0.01 -0.00 0.01 -0.22 0.50 -0.39 18 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.02 -0.11 0.09 19 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.04 -0.04 -0.05 20 1 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.08 0.03 21 1 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.04 -0.07 0.11 22 1 0.02 -0.00 -0.02 -0.01 0.01 -0.00 -0.01 -0.05 0.08 23 8 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 24 6 0.11 -0.07 -0.08 -0.04 -0.13 0.07 -0.01 -0.00 -0.01 25 6 -0.11 0.08 -0.06 -0.09 -0.01 0.02 -0.00 -0.00 -0.00 26 1 -0.33 0.37 0.13 -0.11 0.26 -0.01 -0.01 0.02 0.00 27 1 -0.05 0.09 0.14 0.27 -0.18 -0.03 0.01 -0.01 0.00 28 1 0.18 -0.12 0.06 -0.09 0.25 0.01 0.01 -0.00 0.00 29 6 0.05 -0.02 -0.04 0.10 0.12 0.04 0.00 0.00 0.00 30 1 -0.18 -0.25 0.12 -0.05 -0.01 -0.11 -0.00 -0.00 -0.00 31 1 -0.06 0.07 0.05 0.18 0.52 -0.17 0.00 0.01 -0.00 32 1 0.06 0.33 -0.03 -0.11 -0.05 -0.06 -0.00 0.00 -0.00 33 6 0.02 -0.03 0.14 0.00 -0.07 -0.08 -0.00 -0.00 0.00 34 1 0.02 0.01 -0.26 0.16 0.10 -0.19 0.00 0.00 -0.00 35 1 -0.18 0.05 0.07 -0.11 0.07 0.32 -0.01 0.00 0.02 36 1 -0.29 0.04 0.40 0.16 0.11 -0.27 0.01 0.00 -0.01 37 35 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 938.0263 944.4184 953.3848 Red. masses -- 1.7340 1.1954 1.2548 Frc consts -- 0.8989 0.6282 0.6720 IR Inten -- 7.2463 0.0401 7.9449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.10 0.00 -0.00 0.00 0.02 0.03 0.01 2 6 0.00 -0.08 0.08 0.00 0.00 -0.00 0.02 0.00 0.00 3 6 0.06 -0.06 0.02 -0.01 -0.00 -0.00 -0.11 -0.06 0.00 4 1 0.44 -0.03 -0.33 0.00 0.01 0.01 0.30 0.23 0.08 5 1 -0.30 0.06 0.05 0.03 0.01 -0.01 0.45 0.22 -0.13 6 1 -0.14 0.10 0.09 0.02 0.00 -0.01 0.27 -0.02 -0.02 7 6 -0.05 -0.01 0.04 0.00 -0.00 -0.00 -0.03 -0.03 -0.02 8 1 0.02 0.04 0.00 0.00 0.00 -0.00 0.06 0.10 -0.09 9 6 0.06 -0.01 -0.04 -0.00 0.00 0.00 0.02 0.02 0.01 10 1 0.16 -0.13 -0.09 -0.00 0.00 0.00 0.10 -0.09 -0.09 11 1 0.06 -0.09 -0.02 -0.01 0.00 0.00 -0.14 0.06 0.06 12 6 -0.00 -0.02 0.04 0.00 0.00 -0.00 0.01 0.01 0.00 13 1 0.04 -0.08 0.04 -0.00 0.01 -0.00 -0.13 0.10 0.04 14 6 -0.07 0.04 0.02 0.00 -0.00 -0.00 -0.02 -0.02 -0.01 15 1 0.13 -0.15 -0.01 -0.00 0.00 0.00 0.09 -0.10 0.10 16 1 0.12 -0.01 -0.05 -0.00 0.00 0.00 -0.02 0.15 -0.05 17 1 -0.10 0.35 -0.22 0.00 -0.01 0.01 0.06 0.05 0.04 18 1 0.14 -0.17 0.01 -0.00 0.00 -0.00 0.12 -0.11 -0.05 19 1 -0.04 -0.01 0.09 0.00 -0.00 0.00 0.02 -0.04 0.14 20 1 -0.11 0.20 -0.08 0.00 -0.00 0.00 -0.08 0.12 -0.07 21 1 -0.10 0.17 -0.09 0.01 -0.01 0.00 0.03 -0.12 0.04 22 1 -0.02 0.06 -0.11 -0.02 0.00 0.02 -0.37 0.03 0.29 23 8 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.02 0.01 0.00 24 6 0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 25 6 -0.00 0.00 0.01 -0.04 -0.04 0.05 0.00 0.01 -0.01 26 1 0.01 -0.02 -0.01 0.06 0.11 -0.09 -0.01 0.00 0.01 27 1 0.00 -0.00 -0.01 0.31 -0.23 -0.13 -0.02 0.02 0.01 28 1 -0.02 0.02 -0.00 -0.18 0.34 -0.02 0.02 -0.04 0.00 29 6 0.00 -0.00 -0.00 0.05 -0.03 -0.04 -0.00 -0.01 0.00 30 1 -0.01 -0.01 0.01 -0.21 -0.29 0.16 -0.01 -0.01 -0.01 31 1 -0.01 -0.00 0.01 -0.09 0.08 0.08 0.00 0.01 -0.01 32 1 0.01 0.02 -0.00 0.05 0.38 -0.03 -0.01 -0.02 -0.00 33 6 0.00 0.01 -0.00 -0.01 0.07 -0.01 -0.00 -0.00 0.00 34 1 -0.01 -0.01 0.00 -0.17 -0.12 0.32 0.00 0.01 -0.00 35 1 0.01 -0.01 -0.04 0.21 -0.10 -0.31 -0.01 0.00 0.02 36 1 -0.01 -0.01 0.02 0.02 -0.14 0.01 -0.00 0.00 0.00 37 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 964.3997 1004.3406 1019.1743 Red. masses -- 1.1918 2.2407 3.5824 Frc consts -- 0.6531 1.3317 2.1924 IR Inten -- 11.2370 56.3071 3.4154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.04 0.00 -0.01 -0.02 0.12 -0.06 -0.07 2 6 0.01 -0.00 0.01 0.02 -0.01 -0.01 0.01 0.02 -0.05 3 6 -0.04 -0.05 0.02 -0.05 -0.04 0.02 -0.02 0.04 0.02 4 1 0.24 0.07 -0.09 0.04 0.01 -0.00 0.01 0.04 -0.01 5 1 0.14 0.21 -0.05 -0.08 -0.00 0.02 -0.16 0.02 0.05 6 1 0.26 0.43 -0.02 -0.12 -0.15 0.01 -0.21 0.01 -0.03 7 6 0.03 0.03 0.05 0.00 -0.01 0.03 -0.01 -0.15 0.20 8 1 -0.06 -0.17 0.14 0.04 -0.08 0.03 0.00 -0.14 0.19 9 6 -0.02 -0.01 -0.02 -0.01 0.02 -0.01 -0.07 0.18 -0.12 10 1 -0.16 0.16 0.10 -0.07 0.08 -0.01 0.05 0.05 -0.13 11 1 0.21 -0.11 -0.08 0.06 -0.06 -0.02 -0.04 0.16 -0.13 12 6 -0.02 -0.01 -0.01 -0.01 0.01 -0.01 -0.08 0.19 -0.10 13 1 0.21 -0.14 -0.07 0.07 -0.03 -0.04 -0.06 0.13 -0.10 14 6 0.03 0.02 0.03 0.01 -0.00 0.02 0.04 -0.16 0.12 15 1 -0.12 0.12 -0.14 -0.02 0.01 -0.04 0.24 -0.36 0.09 16 1 0.05 -0.24 0.07 0.03 -0.09 0.03 0.23 -0.27 0.06 17 1 -0.08 -0.06 -0.06 -0.02 -0.01 -0.03 0.01 0.08 -0.07 18 1 -0.16 0.16 0.08 -0.05 0.05 0.03 0.02 0.07 -0.15 19 1 -0.07 0.09 -0.16 -0.05 0.04 -0.00 0.09 -0.26 0.18 20 1 0.06 -0.08 0.15 -0.06 0.06 0.03 0.12 -0.06 -0.11 21 1 0.00 0.18 -0.10 0.05 0.03 -0.05 0.04 -0.06 -0.03 22 1 -0.15 0.05 0.16 0.06 0.15 -0.01 -0.08 -0.05 -0.03 23 8 -0.01 0.00 -0.02 0.16 0.06 0.15 -0.02 -0.01 -0.02 24 6 0.01 0.00 0.00 -0.07 -0.03 -0.07 0.00 0.00 0.01 25 6 0.00 0.00 0.00 -0.04 -0.03 -0.05 0.01 0.00 0.01 26 1 0.01 -0.01 0.00 -0.20 0.26 0.06 0.03 -0.04 -0.01 27 1 -0.02 0.01 0.00 0.14 -0.09 0.06 -0.02 0.01 -0.01 28 1 -0.00 -0.01 -0.00 0.15 -0.06 0.03 -0.03 0.01 -0.00 29 6 0.00 -0.00 0.01 -0.05 0.02 -0.09 0.01 -0.00 0.01 30 1 -0.01 -0.02 -0.01 0.13 0.19 0.09 -0.01 -0.02 -0.01 31 1 0.01 0.04 -0.01 -0.14 -0.41 0.14 0.02 0.05 -0.02 32 1 -0.02 -0.02 -0.00 0.20 0.22 0.03 -0.03 -0.03 -0.00 33 6 0.00 0.00 0.00 -0.08 -0.03 -0.03 0.02 0.00 0.00 34 1 0.00 0.00 -0.02 0.01 0.05 0.18 -0.00 -0.01 -0.04 35 1 -0.00 0.00 -0.01 -0.00 -0.00 0.25 -0.00 0.00 -0.05 36 1 -0.02 -0.00 0.02 0.21 0.03 -0.31 -0.04 -0.01 0.06 37 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1041.4838 1043.4283 1045.0982 Red. masses -- 1.3276 1.3180 1.2176 Frc consts -- 0.8484 0.8455 0.7836 IR Inten -- 2.1068 9.9074 23.4178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.02 2 6 0.02 0.01 0.00 -0.02 -0.02 -0.00 -0.04 -0.03 -0.00 3 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.02 0.01 0.00 4 1 0.05 0.05 0.03 -0.06 -0.06 -0.03 -0.10 -0.09 -0.04 5 1 -0.02 -0.03 0.00 -0.02 -0.00 0.01 -0.06 -0.03 0.02 6 1 -0.17 -0.29 0.03 0.17 0.30 -0.03 0.26 0.47 -0.04 7 6 -0.01 0.00 0.00 0.01 0.00 -0.00 0.02 -0.01 -0.00 8 1 0.08 -0.08 -0.01 -0.10 0.09 0.02 -0.14 0.12 0.03 9 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 10 1 -0.06 0.07 -0.01 0.07 -0.08 0.02 0.10 -0.11 0.02 11 1 0.06 -0.09 0.01 -0.06 0.10 -0.01 -0.09 0.16 -0.02 12 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 0.02 0.01 13 1 0.08 -0.03 -0.04 -0.08 0.03 0.04 -0.12 0.06 0.06 14 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 15 1 -0.03 0.03 -0.04 0.03 -0.03 0.04 0.05 -0.06 0.06 16 1 0.02 -0.06 0.02 -0.02 0.07 -0.02 -0.02 0.09 -0.03 17 1 -0.03 -0.01 -0.02 0.03 0.01 0.02 0.04 0.01 0.03 18 1 -0.04 0.03 0.04 0.05 -0.04 -0.05 0.06 -0.05 -0.08 19 1 -0.08 0.08 0.02 0.08 -0.08 -0.02 0.14 -0.14 -0.04 20 1 -0.08 0.08 0.01 0.09 -0.09 -0.01 0.11 -0.13 -0.02 21 1 0.10 -0.05 -0.04 -0.11 0.07 0.03 -0.18 0.12 0.05 22 1 -0.04 -0.03 -0.00 0.09 0.06 0.00 0.16 0.10 0.01 23 8 0.00 -0.02 0.01 0.03 -0.00 -0.00 0.01 0.00 0.02 24 6 -0.00 0.04 -0.02 -0.03 0.02 0.03 0.03 0.01 -0.02 25 6 0.01 -0.02 -0.09 -0.04 -0.08 -0.05 0.02 0.03 -0.03 26 1 -0.19 0.17 0.10 -0.20 0.33 0.04 -0.04 -0.02 0.05 27 1 -0.00 0.03 0.13 0.32 -0.22 0.06 -0.15 0.12 0.06 28 1 0.29 -0.26 0.04 0.19 0.00 0.05 0.10 -0.16 0.00 29 6 0.03 -0.03 0.09 -0.06 0.04 0.03 0.04 -0.03 0.01 30 1 -0.12 -0.17 -0.11 0.16 0.25 -0.09 -0.12 -0.19 0.02 31 1 0.12 0.33 -0.13 0.04 -0.09 -0.03 0.01 0.13 -0.01 32 1 -0.22 -0.27 -0.03 -0.02 -0.25 0.03 -0.05 0.06 -0.03 33 6 -0.04 0.06 -0.01 0.06 0.05 0.00 -0.08 -0.00 -0.01 34 1 -0.13 -0.06 0.31 -0.06 -0.07 -0.09 -0.02 0.03 0.28 35 1 0.15 -0.06 -0.15 0.06 -0.02 -0.32 0.05 -0.02 0.18 36 1 0.07 -0.08 -0.07 -0.14 -0.06 0.22 0.18 -0.00 -0.26 37 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 1064.5655 1072.9103 1099.7235 Red. masses -- 2.6483 2.1686 1.4773 Frc consts -- 1.7683 1.4708 1.0527 IR Inten -- 2.8681 4.2564 14.8425 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.08 -0.09 0.10 -0.04 -0.08 -0.02 0.08 -0.02 2 6 0.01 0.01 -0.04 -0.00 -0.00 -0.01 -0.03 -0.07 0.07 3 6 -0.03 0.03 0.01 -0.02 0.03 -0.01 0.02 0.04 -0.04 4 1 -0.08 0.03 0.06 -0.15 0.01 0.09 -0.37 -0.09 0.16 5 1 -0.05 0.01 0.02 0.07 -0.04 -0.01 0.21 -0.17 -0.04 6 1 -0.06 0.07 -0.04 0.08 0.03 -0.02 0.49 0.01 0.03 7 6 -0.11 0.03 0.13 -0.14 0.16 0.01 -0.01 -0.02 -0.02 8 1 -0.20 0.08 0.16 -0.24 0.25 0.02 0.27 -0.20 -0.09 9 6 -0.11 0.06 0.07 0.09 -0.13 0.04 -0.04 0.03 0.06 10 1 -0.10 0.06 0.12 0.26 -0.31 0.02 -0.06 0.04 -0.01 11 1 -0.18 0.13 0.08 0.25 -0.31 0.02 0.06 -0.15 0.07 12 6 0.15 -0.14 -0.01 -0.06 0.08 -0.00 0.02 0.01 -0.09 13 1 0.27 -0.31 -0.02 -0.12 0.12 0.01 0.21 -0.11 -0.13 14 6 -0.06 0.10 -0.06 0.00 -0.05 0.06 -0.02 0.00 0.06 15 1 -0.04 0.09 -0.07 0.08 -0.13 0.03 0.08 -0.11 -0.07 16 1 -0.04 0.16 -0.09 0.09 -0.12 0.03 0.15 -0.17 0.02 17 1 -0.05 0.15 -0.09 -0.02 0.06 -0.04 -0.09 0.17 -0.15 18 1 0.33 -0.34 -0.07 -0.11 0.12 0.01 0.10 -0.06 -0.03 19 1 -0.08 -0.00 0.12 -0.23 0.25 0.01 0.02 -0.03 0.06 20 1 0.24 -0.19 -0.12 0.21 -0.16 -0.12 -0.09 0.14 -0.03 21 1 0.18 -0.15 -0.08 0.24 -0.20 -0.09 0.11 -0.15 -0.01 22 1 -0.03 -0.01 0.01 0.03 0.01 0.02 0.16 0.05 0.04 23 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 24 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 25 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 26 1 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.00 27 1 -0.01 0.01 0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 28 1 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.01 0.00 29 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 1 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 31 1 -0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.02 0.00 32 1 0.00 0.01 -0.00 0.01 0.01 0.00 0.01 -0.00 0.00 33 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 34 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.01 0.00 35 1 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.00 0.00 0.02 36 1 0.01 -0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.01 37 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 1143.5522 1196.7891 1220.0454 Red. masses -- 1.9501 1.8113 1.8410 Frc consts -- 1.5025 1.5285 1.6146 IR Inten -- 37.5534 1.6534 76.3588 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 -0.05 0.08 -0.00 0.13 -0.03 0.01 -0.02 2 6 -0.03 -0.07 0.01 -0.10 0.05 -0.08 -0.10 0.08 0.13 3 6 0.00 0.05 0.00 0.04 -0.05 0.01 0.04 -0.06 -0.12 4 1 -0.23 -0.07 0.05 0.26 -0.04 -0.22 0.10 0.01 -0.02 5 1 -0.03 -0.10 0.03 -0.06 0.05 0.00 0.56 -0.10 -0.20 6 1 0.29 0.15 -0.03 -0.25 0.48 -0.08 -0.36 0.07 0.16 7 6 -0.05 -0.08 0.07 -0.04 -0.04 -0.07 -0.01 0.01 0.06 8 1 0.06 -0.00 0.01 0.12 0.09 -0.16 0.07 -0.15 0.06 9 6 0.08 0.05 -0.10 0.04 0.03 0.07 -0.01 0.02 -0.05 10 1 -0.07 0.19 -0.18 -0.08 0.10 -0.11 0.06 -0.05 0.00 11 1 0.02 -0.04 -0.05 -0.06 -0.13 0.15 0.09 -0.02 -0.08 12 6 -0.07 -0.06 0.11 -0.03 -0.03 -0.07 -0.00 0.00 0.05 13 1 -0.08 0.08 0.08 0.12 0.04 -0.14 -0.03 -0.04 0.07 14 6 0.06 0.02 -0.07 0.01 0.02 0.04 0.01 -0.01 -0.03 15 1 -0.19 0.27 -0.01 -0.02 0.02 -0.10 -0.02 0.04 0.05 16 1 -0.20 0.10 0.03 0.07 -0.17 0.05 -0.07 0.09 -0.02 17 1 0.08 -0.28 0.16 -0.08 0.02 -0.08 0.05 -0.06 0.06 18 1 -0.21 0.10 0.20 -0.01 0.00 0.11 -0.00 -0.01 -0.01 19 1 -0.24 0.14 0.22 -0.11 0.09 0.18 0.10 -0.13 -0.03 20 1 -0.14 0.26 -0.15 -0.06 0.08 -0.13 0.18 -0.19 0.02 21 1 0.06 -0.16 0.01 0.04 -0.35 0.23 0.22 -0.21 -0.05 22 1 0.04 0.05 0.03 0.02 0.06 -0.07 0.20 -0.01 -0.09 23 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 24 6 0.00 0.00 0.00 0.01 -0.01 0.03 0.05 0.01 0.07 25 6 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.02 26 1 -0.00 0.01 -0.00 -0.03 0.02 0.02 -0.07 0.07 0.03 27 1 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.03 -0.01 0.05 28 1 -0.00 0.01 0.00 0.03 -0.02 0.00 0.07 -0.02 0.02 29 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.02 30 1 0.00 0.00 -0.00 0.01 0.02 0.02 0.03 0.03 0.05 31 1 0.00 -0.00 -0.00 -0.01 -0.03 0.01 -0.04 -0.08 0.03 32 1 -0.00 -0.01 0.00 0.03 0.02 0.01 0.06 0.04 0.01 33 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.00 -0.01 34 1 0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 0.02 0.05 35 1 0.00 -0.00 0.00 0.02 -0.01 -0.01 0.03 -0.01 0.03 36 1 -0.00 0.00 0.00 0.02 -0.00 -0.03 0.06 0.01 -0.09 37 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 1235.5093 1237.4816 1246.8012 Red. masses -- 2.6651 2.6601 1.4685 Frc consts -- 2.3969 2.4000 1.3450 IR Inten -- 44.7709 47.3426 12.2691 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.00 0.03 2 6 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.04 -0.00 -0.04 3 6 0.00 -0.01 -0.01 -0.00 -0.01 -0.02 0.02 -0.01 0.01 4 1 0.03 0.01 -0.01 0.06 0.04 0.00 0.03 -0.04 -0.07 5 1 0.04 -0.00 -0.01 -0.05 -0.06 0.00 -0.07 -0.02 0.02 6 1 -0.05 0.03 0.01 -0.08 0.02 0.01 -0.00 0.14 -0.04 7 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.04 0.02 0.01 8 1 -0.01 -0.01 0.01 -0.01 0.03 -0.01 0.11 -0.20 0.03 9 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.06 -0.06 -0.03 10 1 -0.01 0.01 0.01 0.01 -0.00 -0.03 -0.19 0.13 0.21 11 1 0.01 0.00 -0.01 -0.03 -0.00 0.02 0.19 -0.02 -0.14 12 6 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.09 0.08 0.05 13 1 -0.00 -0.01 0.01 0.01 0.02 -0.02 -0.04 -0.22 0.17 14 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.07 -0.06 -0.04 15 1 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.14 -0.19 0.19 16 1 -0.00 0.01 -0.01 0.00 -0.03 0.01 -0.01 0.25 -0.13 17 1 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.11 0.12 0.07 18 1 -0.00 0.01 -0.02 0.00 -0.01 0.03 -0.07 0.16 -0.26 19 1 -0.01 0.01 -0.01 0.01 -0.02 0.01 -0.22 0.27 -0.04 20 1 -0.02 0.02 0.00 0.02 -0.03 -0.01 -0.23 0.25 -0.00 21 1 0.02 -0.03 0.00 -0.02 0.00 0.01 0.17 -0.23 0.04 22 1 0.03 -0.00 -0.00 0.06 0.01 0.11 -0.02 0.06 0.00 23 8 -0.03 0.02 0.02 -0.01 -0.04 0.01 0.00 -0.00 0.00 24 6 0.24 -0.13 -0.21 0.07 0.31 -0.12 -0.01 0.02 -0.01 25 6 -0.05 0.01 0.08 -0.05 -0.10 0.04 0.00 -0.00 0.00 26 1 0.07 0.08 -0.09 0.09 0.15 -0.15 0.01 -0.00 -0.01 27 1 -0.04 -0.03 -0.16 0.36 -0.29 -0.10 0.02 -0.01 -0.00 28 1 -0.29 0.31 -0.03 0.02 0.25 0.05 0.00 0.00 0.00 29 6 -0.09 0.05 0.08 0.00 -0.06 0.04 0.01 -0.00 0.00 30 1 0.17 0.30 -0.21 -0.16 -0.21 -0.03 -0.02 -0.03 -0.00 31 1 0.18 -0.12 -0.15 -0.02 -0.04 0.03 -0.00 0.01 0.00 32 1 -0.03 -0.42 0.07 -0.16 -0.17 -0.03 -0.02 0.00 -0.01 33 6 -0.07 0.05 0.02 -0.02 -0.12 0.02 0.00 -0.01 0.00 34 1 -0.11 -0.03 0.38 0.19 0.13 -0.13 0.01 0.01 -0.03 35 1 0.12 -0.04 0.10 -0.23 0.08 0.40 -0.02 0.01 0.01 36 1 0.01 -0.12 0.01 -0.03 0.23 -0.05 -0.01 0.02 0.01 37 35 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 1277.1190 1285.1706 1310.6591 Red. masses -- 1.3325 2.3643 1.2515 Frc consts -- 1.2805 2.3008 1.2667 IR Inten -- 1.5458 78.7367 25.6681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.04 0.00 0.01 -0.01 -0.02 -0.01 -0.00 2 6 0.00 0.01 -0.08 0.04 0.00 -0.03 -0.03 -0.00 -0.02 3 6 0.00 -0.00 0.06 0.00 0.04 0.03 0.02 0.00 0.01 4 1 0.13 -0.01 -0.09 0.05 0.07 0.02 0.02 -0.04 -0.06 5 1 -0.27 0.08 0.09 -0.17 0.06 0.06 -0.07 -0.03 0.03 6 1 0.25 -0.11 -0.10 0.18 -0.22 -0.04 0.07 0.00 -0.04 7 6 -0.05 0.05 -0.01 0.00 -0.03 -0.01 0.07 0.05 0.04 8 1 0.29 -0.28 -0.06 -0.02 0.06 -0.03 -0.07 -0.12 0.14 9 6 -0.03 0.05 -0.02 0.01 -0.02 0.01 -0.04 -0.04 -0.03 10 1 0.21 -0.21 -0.04 -0.12 0.12 0.02 0.14 -0.19 0.10 11 1 0.26 -0.26 -0.05 -0.07 0.06 0.02 -0.13 0.25 -0.07 12 6 -0.03 0.01 0.05 0.02 0.00 -0.01 -0.02 -0.02 -0.02 13 1 0.11 -0.15 0.03 -0.01 -0.00 0.01 -0.25 0.33 -0.02 14 6 0.02 -0.00 -0.04 -0.02 -0.01 0.01 0.04 0.04 0.03 15 1 -0.03 0.06 0.05 0.03 -0.05 0.01 -0.07 0.10 -0.12 16 1 -0.08 0.06 -0.00 0.03 0.02 -0.02 0.02 -0.16 0.08 17 1 0.06 -0.10 0.07 -0.00 0.06 -0.02 -0.07 -0.05 -0.05 18 1 0.08 -0.10 0.00 -0.08 0.10 -0.02 0.25 -0.29 0.03 19 1 0.26 -0.26 -0.03 -0.16 0.14 0.05 0.00 0.07 -0.17 20 1 0.18 -0.20 -0.01 0.05 -0.03 -0.02 -0.28 0.27 0.08 21 1 0.17 -0.22 0.02 -0.14 0.14 0.01 0.32 -0.26 -0.07 22 1 -0.06 -0.01 0.00 -0.25 -0.34 0.10 -0.08 0.02 0.04 23 8 -0.00 -0.00 -0.00 -0.07 -0.02 -0.07 -0.01 -0.00 -0.01 24 6 0.02 0.00 0.01 0.20 0.03 0.20 0.02 0.01 0.02 25 6 -0.00 -0.00 -0.00 -0.04 -0.02 -0.06 -0.00 -0.00 -0.01 26 1 -0.01 0.01 0.00 -0.16 0.18 0.05 -0.02 0.02 0.00 27 1 0.01 -0.01 0.01 0.09 -0.03 0.15 0.01 -0.00 0.02 28 1 0.01 0.01 0.00 0.18 0.02 0.05 0.02 0.00 0.01 29 6 -0.00 0.00 -0.00 -0.05 0.00 -0.06 -0.01 -0.00 -0.01 30 1 0.01 0.01 0.01 0.09 0.12 0.15 0.01 0.01 0.02 31 1 -0.00 -0.02 0.00 -0.08 -0.23 0.06 -0.01 -0.02 0.01 32 1 0.01 -0.00 0.00 0.20 0.05 0.06 0.02 0.01 0.01 33 6 -0.01 -0.00 -0.00 -0.07 -0.01 -0.04 -0.01 -0.00 -0.00 34 1 0.00 0.01 0.02 0.06 0.09 0.16 0.01 0.01 0.01 35 1 0.00 -0.00 0.02 0.11 -0.04 0.15 0.01 -0.01 0.01 36 1 0.01 -0.00 -0.02 0.13 -0.01 -0.21 0.01 0.00 -0.02 37 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 58 59 60 A A A Frequencies -- 1336.5682 1341.1358 1343.6549 Red. masses -- 1.3263 1.0588 1.1106 Frc consts -- 1.3959 1.1220 1.1814 IR Inten -- 26.9166 23.6093 19.8931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 -0.02 0.02 0.03 0.02 -0.01 -0.03 -0.01 2 6 -0.04 0.03 -0.02 -0.00 0.01 0.00 -0.00 -0.01 -0.00 3 6 0.01 -0.02 0.04 -0.01 -0.01 0.01 0.01 0.00 -0.00 4 1 0.14 -0.03 -0.12 0.04 0.02 -0.00 -0.03 -0.03 -0.01 5 1 -0.07 0.03 0.03 0.02 0.04 -0.01 -0.02 -0.04 0.01 6 1 0.29 -0.20 -0.05 0.04 -0.03 0.00 -0.02 0.03 -0.00 7 6 -0.02 -0.00 0.04 0.01 0.00 0.01 0.03 0.03 0.02 8 1 -0.04 0.04 0.03 0.33 -0.37 -0.02 -0.15 0.07 0.08 9 6 0.07 -0.03 -0.02 -0.02 -0.02 -0.02 0.03 0.04 0.03 10 1 -0.22 0.26 -0.00 0.24 -0.28 0.03 0.29 -0.26 -0.13 11 1 -0.23 0.21 0.04 -0.26 0.32 -0.01 -0.27 0.19 0.11 12 6 0.06 -0.05 -0.03 -0.01 -0.02 -0.01 -0.03 -0.01 -0.01 13 1 -0.17 0.18 0.01 0.06 -0.02 -0.05 0.38 -0.33 -0.09 14 6 -0.03 -0.01 0.03 0.00 0.00 0.00 -0.02 -0.02 -0.02 15 1 0.02 -0.06 -0.05 0.00 -0.01 -0.01 0.05 -0.07 0.07 16 1 0.07 0.03 -0.03 -0.01 -0.00 0.00 -0.03 0.09 -0.04 17 1 -0.05 0.13 -0.08 -0.02 -0.01 -0.02 0.02 0.00 0.02 18 1 -0.27 0.30 0.03 -0.08 0.06 0.05 -0.31 0.30 0.10 19 1 0.10 -0.13 -0.01 -0.35 0.37 0.04 0.14 -0.09 -0.10 20 1 0.23 -0.24 0.02 0.23 -0.20 -0.07 -0.22 0.20 0.06 21 1 0.27 -0.28 -0.05 -0.17 0.08 0.08 0.17 -0.09 -0.06 22 1 0.11 0.03 -0.09 0.09 -0.02 -0.06 -0.08 0.03 0.05 23 8 0.01 0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 24 6 -0.02 -0.00 -0.02 -0.01 -0.00 -0.01 0.01 0.00 0.01 25 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 1 0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.01 0.00 27 1 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.00 0.01 28 1 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 29 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.01 0.01 31 1 0.01 0.02 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 32 1 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 33 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 35 1 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.00 0.01 36 1 -0.01 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 37 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 1386.2393 1396.2187 1398.1952 Red. masses -- 1.3556 1.2721 1.2676 Frc consts -- 1.5348 1.4610 1.4601 IR Inten -- 19.4025 4.9519 12.1975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 -0.00 0.00 -0.00 0.01 -0.01 0.00 2 6 -0.06 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 3 6 -0.01 -0.01 0.04 0.00 -0.00 -0.00 -0.01 0.00 0.00 4 1 0.18 0.01 -0.12 -0.01 -0.01 -0.01 0.00 0.02 0.02 5 1 0.07 0.06 0.01 0.00 -0.00 -0.00 0.02 0.03 -0.01 6 1 0.31 -0.23 -0.03 0.00 -0.00 0.00 -0.01 0.02 -0.00 7 6 0.07 -0.07 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.00 8 1 -0.31 0.30 0.05 -0.01 0.01 0.00 0.03 -0.03 -0.00 9 6 0.00 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.01 -0.00 10 1 -0.03 0.02 -0.01 -0.00 0.00 0.00 0.02 -0.02 -0.00 11 1 -0.00 0.00 0.02 -0.00 0.00 0.00 0.01 -0.01 -0.00 12 6 -0.07 0.07 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 13 1 0.26 -0.27 -0.03 0.01 -0.01 -0.00 -0.04 0.04 0.00 14 6 0.02 0.00 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.03 0.01 0.08 0.00 0.00 0.00 -0.01 -0.00 -0.01 16 1 -0.05 -0.06 0.02 -0.00 -0.00 0.00 0.01 0.01 -0.00 17 1 0.05 -0.12 0.08 0.00 -0.00 0.00 -0.01 0.02 -0.01 18 1 0.24 -0.25 -0.03 0.01 -0.01 -0.00 -0.04 0.04 0.01 19 1 -0.21 0.22 0.03 -0.01 0.01 0.00 0.03 -0.03 -0.01 20 1 0.06 -0.06 0.04 0.01 -0.01 0.00 -0.04 0.04 -0.00 21 1 0.08 -0.09 -0.03 0.00 -0.00 -0.00 -0.02 0.02 0.00 22 1 0.25 -0.14 -0.26 -0.02 0.01 -0.00 0.04 -0.06 -0.06 23 8 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 24 6 -0.01 0.00 -0.01 -0.02 -0.02 0.02 0.02 -0.03 -0.01 25 6 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.08 0.08 0.01 26 1 0.02 -0.03 -0.02 -0.02 -0.04 0.03 0.20 -0.37 -0.18 27 1 0.03 -0.01 -0.01 0.01 0.01 0.02 0.38 -0.16 -0.07 28 1 0.01 -0.02 0.01 -0.00 -0.03 -0.01 0.25 -0.32 0.14 29 6 0.01 0.01 0.00 0.05 0.09 -0.02 0.02 0.06 -0.01 30 1 -0.02 -0.02 -0.01 -0.29 -0.26 0.10 -0.17 -0.14 0.03 31 1 -0.00 -0.01 0.01 -0.08 -0.36 0.23 -0.01 -0.24 0.10 32 1 -0.02 -0.03 -0.01 -0.11 -0.37 -0.10 -0.05 -0.23 -0.04 33 6 -0.00 -0.00 0.01 0.05 0.01 -0.09 -0.03 0.01 0.06 34 1 -0.00 0.00 -0.04 -0.07 -0.13 0.37 0.02 0.07 -0.24 35 1 -0.00 -0.01 -0.04 -0.10 0.15 0.33 0.10 -0.10 -0.21 36 1 0.03 0.01 -0.03 -0.31 -0.05 0.28 0.21 -0.03 -0.17 37 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 1413.5454 1419.5984 1423.0918 Red. masses -- 1.2730 1.2391 1.4927 Frc consts -- 1.4986 1.4713 1.7811 IR Inten -- 12.8228 6.8993 6.2431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 -0.00 0.00 -0.00 -0.04 0.04 -0.01 2 6 0.03 0.00 0.01 -0.01 0.00 0.00 -0.00 0.02 0.01 3 6 0.05 -0.01 -0.04 -0.01 -0.00 0.00 0.04 -0.01 -0.02 4 1 -0.15 -0.11 0.00 0.02 0.01 -0.00 -0.06 -0.10 -0.06 5 1 -0.16 -0.17 0.02 0.01 0.01 -0.00 -0.10 -0.15 0.02 6 1 -0.14 0.04 0.02 0.02 -0.01 -0.00 0.00 -0.06 0.01 7 6 -0.01 -0.01 0.01 0.01 -0.01 -0.00 0.08 -0.09 -0.01 8 1 0.03 -0.01 -0.01 -0.03 0.03 0.00 -0.23 0.24 0.03 9 6 0.05 -0.06 -0.00 -0.01 0.01 0.00 -0.09 0.09 0.01 10 1 -0.18 0.19 0.03 0.04 -0.04 -0.01 0.24 -0.25 -0.04 11 1 -0.17 0.19 0.02 0.04 -0.04 -0.01 0.25 -0.26 -0.03 12 6 -0.06 0.06 0.00 0.01 -0.01 -0.00 0.06 -0.06 -0.00 13 1 0.18 -0.18 -0.03 -0.03 0.03 0.00 -0.16 0.16 0.03 14 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.02 0.02 0.00 15 1 0.01 0.01 0.06 0.00 -0.01 -0.01 0.07 -0.07 -0.02 16 1 -0.04 -0.04 0.02 0.01 -0.00 -0.00 0.07 -0.06 -0.02 17 1 0.03 -0.06 0.04 -0.00 0.00 0.00 -0.01 -0.03 0.05 18 1 0.18 -0.19 -0.03 -0.03 0.03 0.00 -0.16 0.16 0.03 19 1 -0.04 0.02 0.01 -0.02 0.02 0.00 -0.23 0.24 0.04 20 1 0.19 -0.19 -0.01 -0.00 0.00 0.00 0.17 -0.17 0.01 21 1 0.08 -0.10 0.00 0.00 -0.00 -0.00 0.07 -0.10 -0.01 22 1 -0.39 0.36 0.42 0.07 -0.02 -0.03 -0.25 0.26 0.28 23 8 0.01 -0.00 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 24 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 25 6 -0.02 0.02 0.00 -0.06 0.06 0.01 0.00 0.00 0.00 26 1 0.05 -0.08 -0.04 0.16 -0.29 -0.15 0.00 0.01 0.00 27 1 0.08 -0.03 -0.03 0.31 -0.12 -0.03 -0.01 0.00 -0.02 28 1 0.06 -0.09 0.03 0.22 -0.24 0.12 -0.01 -0.01 -0.00 29 6 -0.01 -0.00 0.00 -0.04 -0.07 0.01 0.00 0.01 -0.00 30 1 0.01 0.01 -0.01 0.22 0.20 -0.04 -0.03 -0.02 -0.00 31 1 0.02 0.00 -0.02 0.05 0.28 -0.17 0.01 -0.04 0.01 32 1 0.02 0.02 0.01 0.11 0.28 0.08 -0.01 -0.03 -0.00 33 6 -0.00 0.00 0.00 0.03 -0.00 -0.07 -0.00 0.00 0.01 34 1 -0.01 -0.00 -0.01 -0.03 -0.09 0.30 -0.00 0.01 -0.06 35 1 0.02 -0.01 0.01 -0.08 0.11 0.27 0.02 -0.02 -0.04 36 1 0.00 -0.03 0.01 -0.25 -0.02 0.21 0.04 -0.02 -0.03 37 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 67 68 69 A A A Frequencies -- 1433.6488 1448.8253 1493.8324 Red. masses -- 1.2489 1.5252 1.0921 Frc consts -- 1.5124 1.8863 1.4359 IR Inten -- 1.2335 17.9732 2.9981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 0.08 -0.10 -0.00 0.04 0.00 -0.07 2 6 -0.00 0.01 0.00 -0.11 0.12 0.03 -0.01 0.02 -0.00 3 6 0.01 -0.00 -0.00 0.05 -0.01 0.01 0.01 -0.00 0.00 4 1 -0.00 -0.02 -0.02 0.09 -0.22 -0.39 -0.01 -0.03 -0.03 5 1 -0.01 -0.03 0.00 0.08 -0.32 0.05 0.01 -0.02 0.00 6 1 0.02 -0.02 0.00 0.35 -0.37 0.00 0.02 -0.06 -0.00 7 6 0.02 -0.02 -0.01 -0.04 0.03 -0.00 -0.01 0.01 0.02 8 1 -0.05 0.06 0.00 0.07 -0.09 -0.01 0.14 0.12 -0.08 9 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 0.04 -0.04 0.02 -0.01 0.01 0.00 0.01 -0.01 0.01 11 1 0.03 -0.05 0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 12 6 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 0.04 -0.02 -0.02 -0.01 0.02 0.00 -0.02 -0.02 0.01 14 6 0.06 -0.12 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 -0.43 0.32 -0.19 0.01 -0.01 -0.00 0.00 -0.00 -0.01 16 1 -0.17 0.54 -0.01 0.01 -0.01 -0.00 0.01 0.01 -0.01 17 1 -0.06 0.39 -0.40 0.00 -0.00 0.01 0.00 -0.01 0.01 18 1 0.03 -0.03 -0.02 -0.01 0.01 -0.00 0.01 0.00 0.03 19 1 -0.05 0.05 0.01 0.07 -0.07 0.04 -0.02 -0.03 -0.21 20 1 0.02 -0.02 0.01 -0.14 0.11 -0.12 0.07 0.09 0.68 21 1 0.00 -0.01 -0.00 -0.19 0.39 -0.04 -0.46 -0.37 0.23 22 1 -0.04 0.04 0.04 -0.17 0.27 0.11 -0.05 0.04 -0.02 23 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 27 1 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.01 28 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 -0.02 -0.01 29 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 30 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.02 31 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.01 32 1 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 33 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.05 0.05 0.03 35 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.03 -0.02 -0.03 36 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.05 0.01 37 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 1497.8299 1502.9012 1504.6735 Red. masses -- 1.0531 1.0486 1.0664 Frc consts -- 1.3920 1.3955 1.4224 IR Inten -- 0.0599 0.5158 0.2382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.02 5 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.00 6 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 8 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.11 0.12 -0.07 9 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.04 10 1 -0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.03 0.45 11 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.29 -0.30 0.18 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.04 13 1 0.00 0.00 -0.00 0.01 0.01 -0.01 0.28 0.31 -0.18 14 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 15 1 -0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.03 0.21 16 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.15 -0.12 0.09 17 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.07 -0.07 18 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.10 -0.02 -0.44 19 1 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.04 -0.00 -0.17 20 1 -0.00 -0.01 -0.05 0.00 -0.01 -0.04 -0.00 -0.00 -0.03 21 1 0.03 0.03 -0.02 0.03 0.02 -0.01 0.02 0.02 -0.01 22 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 23 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 25 6 0.02 0.02 -0.01 0.02 0.02 0.01 -0.00 -0.00 -0.00 26 1 -0.21 -0.15 0.28 -0.12 0.04 0.15 0.01 -0.00 -0.01 27 1 0.20 -0.06 0.02 0.11 -0.08 -0.23 -0.01 0.00 0.01 28 1 -0.27 -0.12 -0.13 -0.22 -0.25 -0.09 0.01 0.01 0.01 29 6 -0.03 0.02 0.02 0.03 -0.02 -0.01 -0.00 0.00 0.00 30 1 -0.20 -0.16 -0.11 0.17 0.14 -0.01 -0.00 -0.00 -0.01 31 1 0.32 -0.17 -0.29 -0.26 0.09 0.25 0.01 -0.01 -0.00 32 1 0.29 0.06 0.15 -0.30 -0.00 -0.15 0.00 0.00 0.00 33 6 0.00 -0.04 0.00 -0.04 -0.02 -0.02 0.00 -0.00 0.00 34 1 0.16 0.13 0.21 0.33 0.34 0.07 -0.01 -0.01 0.00 35 1 -0.06 -0.04 -0.22 0.37 -0.19 -0.01 -0.01 0.00 -0.00 36 1 -0.10 0.39 -0.01 -0.20 0.08 0.14 0.00 0.00 -0.00 37 35 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 1506.9246 1513.7754 1514.4260 Red. masses -- 1.0487 1.1015 1.0681 Frc consts -- 1.4030 1.4872 1.4433 IR Inten -- 0.1640 3.9286 2.9997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.01 0.01 -0.00 2 6 -0.00 0.00 0.00 -0.03 0.02 0.01 0.02 -0.01 -0.00 3 6 0.00 -0.00 -0.00 0.03 -0.03 -0.02 -0.01 0.01 0.02 4 1 0.01 0.01 0.01 0.00 0.07 0.19 -0.03 -0.06 -0.10 5 1 -0.01 0.00 -0.00 -0.15 0.15 -0.02 0.09 -0.06 0.01 6 1 0.01 -0.00 0.00 0.05 -0.05 0.00 -0.03 0.03 -0.00 7 6 -0.00 0.00 0.00 0.01 0.02 -0.03 0.00 0.01 -0.02 8 1 0.00 0.00 -0.00 -0.20 -0.20 0.12 -0.11 -0.11 0.06 9 6 0.00 0.00 -0.00 -0.01 -0.01 0.03 -0.00 -0.01 0.02 10 1 0.00 0.00 0.01 -0.06 -0.02 -0.27 -0.04 -0.01 -0.16 11 1 -0.00 -0.00 0.00 0.18 0.18 -0.10 0.10 0.11 -0.06 12 6 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 0.01 13 1 0.00 0.00 -0.00 0.15 0.20 -0.11 0.07 0.10 -0.05 14 6 0.00 0.00 -0.00 0.01 -0.00 -0.02 0.01 -0.00 -0.01 15 1 0.00 0.00 0.00 0.01 0.06 0.31 0.00 0.03 0.16 16 1 -0.00 -0.00 0.00 -0.23 -0.16 0.13 -0.12 -0.08 0.07 17 1 -0.00 0.00 -0.00 -0.02 0.14 -0.13 -0.01 0.07 -0.07 18 1 -0.00 -0.00 -0.01 -0.08 0.01 -0.26 -0.04 0.01 -0.12 19 1 0.00 -0.00 -0.01 0.07 0.01 0.31 0.04 0.01 0.17 20 1 -0.00 0.01 0.01 -0.00 0.04 0.13 0.03 -0.02 0.03 21 1 -0.01 -0.00 0.00 -0.10 -0.06 0.04 -0.01 -0.03 0.01 22 1 0.01 0.00 0.01 0.03 0.03 0.05 -0.08 0.01 -0.10 23 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 6 0.00 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.03 0.01 25 6 0.01 0.01 0.03 0.01 0.01 -0.01 -0.02 -0.02 0.02 26 1 -0.00 0.22 -0.02 -0.10 -0.07 0.14 0.24 0.20 -0.32 27 1 -0.04 -0.05 -0.39 0.11 -0.03 0.01 -0.26 0.08 -0.08 28 1 -0.10 -0.29 -0.02 -0.14 -0.05 -0.07 0.32 0.08 0.15 29 6 -0.02 0.00 -0.04 -0.00 -0.00 0.00 0.00 0.01 0.00 30 1 0.04 0.01 0.57 0.01 0.01 -0.00 -0.03 -0.02 -0.03 31 1 -0.08 0.29 -0.04 -0.01 0.01 0.00 0.03 -0.04 -0.01 32 1 0.30 -0.34 0.10 -0.01 0.01 -0.00 0.01 0.01 0.00 33 6 0.01 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.03 -0.00 34 1 -0.07 -0.09 0.04 -0.08 -0.07 -0.11 0.20 0.16 0.23 35 1 -0.15 0.06 -0.07 0.01 0.03 0.10 0.00 -0.07 -0.22 36 1 0.05 0.09 -0.06 0.06 -0.17 -0.00 -0.13 0.37 0.02 37 35 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 1517.0268 1517.5329 1520.5937 Red. masses -- 1.3146 1.0582 1.0414 Frc consts -- 1.7825 1.4359 1.4187 IR Inten -- 10.5463 2.4707 6.0636 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.08 0.04 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.09 -0.08 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 1 -0.05 0.18 0.54 -0.01 -0.01 0.00 -0.00 0.00 0.00 5 1 -0.37 0.48 -0.07 -0.01 -0.00 0.00 -0.00 0.00 -0.00 6 1 0.15 -0.11 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 8 1 0.03 0.05 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.01 0.12 -0.00 -0.00 -0.01 0.02 -0.02 -0.00 11 1 -0.07 -0.08 0.04 0.01 0.01 -0.00 -0.03 0.01 0.01 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 13 1 -0.03 -0.04 0.02 0.00 0.00 -0.00 -0.01 0.02 -0.02 14 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.03 -0.03 -0.02 15 1 -0.00 -0.02 -0.10 0.00 0.00 0.01 -0.33 0.31 0.19 16 1 0.08 0.05 -0.05 -0.01 -0.00 0.00 0.40 -0.25 -0.15 17 1 0.01 -0.05 0.05 -0.00 0.00 -0.00 0.47 0.41 0.33 18 1 0.02 -0.00 0.05 -0.00 0.00 -0.00 0.01 -0.03 0.03 19 1 -0.02 -0.00 -0.06 0.00 0.00 0.01 -0.00 0.00 -0.01 20 1 -0.05 0.04 -0.05 0.00 -0.00 0.01 -0.00 0.00 0.00 21 1 -0.01 0.08 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 22 1 -0.01 0.12 0.01 -0.04 0.03 0.02 0.00 -0.00 -0.00 23 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.01 0.00 0.03 -0.02 -0.02 0.00 0.00 -0.00 25 6 -0.01 -0.01 0.01 -0.01 0.01 -0.03 0.00 0.00 -0.00 26 1 0.10 0.10 -0.14 -0.07 -0.27 0.12 -0.00 -0.00 0.00 27 1 -0.12 0.03 -0.07 0.14 0.01 0.33 0.00 -0.00 0.00 28 1 0.13 0.01 0.06 -0.04 0.19 -0.03 -0.00 0.00 -0.00 29 6 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.00 -0.00 -0.00 30 1 -0.01 -0.00 -0.06 0.18 0.15 0.14 0.00 0.00 0.00 31 1 0.01 -0.04 0.01 -0.27 0.16 0.24 -0.00 0.00 0.00 32 1 -0.04 0.03 -0.02 -0.22 -0.11 -0.12 0.00 -0.00 0.00 33 6 0.00 -0.01 -0.00 0.02 -0.02 0.02 0.00 0.00 0.00 34 1 0.07 0.05 0.10 -0.08 -0.12 0.20 -0.00 -0.00 -0.00 35 1 -0.02 -0.02 -0.10 -0.34 0.09 -0.27 -0.00 0.00 0.00 36 1 -0.05 0.15 0.00 0.06 0.38 -0.14 0.00 -0.00 -0.00 37 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 1527.8151 1531.2943 1537.9397 Red. masses -- 1.0829 1.0592 1.0945 Frc consts -- 1.4893 1.4634 1.5253 IR Inten -- 0.7383 3.3676 4.4792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 4 1 0.00 0.01 0.03 -0.01 0.01 0.04 -0.00 -0.01 -0.01 5 1 -0.02 0.02 -0.00 -0.02 0.04 -0.01 0.01 -0.01 0.00 6 1 0.01 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.00 7 6 -0.01 -0.02 0.05 -0.00 -0.00 0.00 0.01 0.01 -0.04 8 1 0.27 0.28 -0.16 -0.00 0.00 -0.00 -0.21 -0.22 0.12 9 6 -0.02 -0.00 0.02 -0.00 0.00 -0.00 0.01 0.02 -0.04 10 1 -0.03 -0.02 -0.17 0.00 0.00 0.00 0.08 0.03 0.37 11 1 0.12 0.11 -0.07 -0.00 -0.00 0.00 -0.24 -0.25 0.14 12 6 0.02 0.00 -0.03 0.00 0.00 -0.00 0.02 0.02 -0.05 13 1 -0.16 -0.12 0.08 -0.00 -0.00 0.00 -0.27 -0.24 0.15 14 6 0.02 -0.00 -0.03 0.00 0.00 -0.00 0.01 -0.00 -0.02 15 1 0.02 0.08 0.42 0.00 0.00 0.00 0.02 0.04 0.27 16 1 -0.32 -0.22 0.19 -0.00 -0.00 0.00 -0.20 -0.15 0.12 17 1 -0.03 0.18 -0.19 -0.00 0.00 -0.00 -0.02 0.11 -0.11 18 1 0.02 0.05 0.21 0.00 0.00 0.00 0.07 0.05 0.38 19 1 -0.10 -0.02 -0.42 -0.00 0.00 0.00 0.08 0.01 0.33 20 1 -0.02 -0.01 -0.13 0.01 -0.01 -0.01 0.01 0.01 0.09 21 1 0.08 0.08 -0.04 0.00 0.01 -0.00 -0.05 -0.05 0.03 22 1 0.01 0.00 0.00 0.02 0.05 -0.02 -0.01 0.00 -0.00 23 8 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.03 -0.00 -0.04 0.00 0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.03 0.00 0.00 -0.00 26 1 0.00 0.00 -0.00 0.03 -0.24 -0.00 -0.00 -0.00 0.00 27 1 -0.00 0.00 -0.00 0.02 0.07 0.41 0.00 -0.00 0.00 28 1 0.00 -0.00 0.00 0.10 0.34 0.02 -0.00 -0.00 -0.00 29 6 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 30 1 -0.00 -0.00 -0.00 -0.02 -0.04 0.39 0.00 0.00 0.00 31 1 0.00 -0.00 -0.00 0.01 0.20 -0.09 -0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 0.26 -0.25 0.10 -0.00 -0.00 -0.00 33 6 0.00 0.00 -0.00 -0.03 0.00 -0.01 -0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 0.21 0.24 -0.07 -0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.33 -0.15 0.08 -0.00 0.00 0.00 36 1 0.00 0.00 -0.00 -0.13 -0.11 0.14 0.00 0.00 -0.00 37 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 82 83 84 A A A Frequencies -- 1577.1895 3006.2211 3010.1228 Red. masses -- 1.0578 1.0654 1.0597 Frc consts -- 1.5504 5.6729 5.6570 IR Inten -- 123.5964 1.0618 18.0915 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 -0.04 -0.04 0.03 0.02 0.02 -0.01 2 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.03 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 1 0.23 0.15 -0.03 -0.00 0.00 -0.00 0.00 -0.01 0.00 5 1 -0.17 -0.20 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.01 6 1 -0.01 -0.04 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 7 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 8 1 0.00 -0.00 0.00 -0.02 -0.01 -0.04 -0.08 -0.05 -0.20 9 6 -0.00 0.00 -0.00 0.01 0.01 -0.02 0.01 0.02 -0.05 10 1 0.00 -0.00 0.00 -0.17 -0.16 0.03 -0.41 -0.41 0.07 11 1 -0.00 -0.00 0.00 0.10 0.06 0.23 0.25 0.16 0.59 12 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 13 1 0.00 0.00 -0.00 -0.02 -0.01 -0.04 -0.05 -0.03 -0.11 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.01 -0.00 0.03 0.03 -0.01 16 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.04 17 1 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 0.03 18 1 -0.00 0.00 -0.00 0.04 0.04 -0.01 0.08 0.07 -0.01 19 1 0.00 -0.00 -0.00 -0.04 -0.04 0.01 0.09 0.09 -0.01 20 1 -0.02 0.03 0.03 0.62 0.61 -0.11 -0.23 -0.23 0.04 21 1 -0.02 -0.02 0.01 -0.11 -0.08 -0.27 0.04 0.03 0.10 22 1 0.53 -0.23 0.70 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 8 -0.00 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 1 0.04 0.01 -0.05 -0.01 -0.00 -0.01 0.01 0.00 0.01 27 1 -0.05 0.02 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 28 1 0.05 0.02 0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 29 6 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 1 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.01 0.00 31 1 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 32 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.01 33 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 34 1 0.04 0.03 0.03 -0.01 0.01 0.00 0.01 -0.01 -0.00 35 1 0.01 -0.02 -0.06 -0.00 -0.01 0.00 0.00 0.01 -0.00 36 1 -0.03 0.06 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 37 35 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 85 86 87 A A A Frequencies -- 3011.8563 3013.1267 3017.2930 Red. masses -- 1.0364 1.0365 1.0672 Frc consts -- 5.5391 5.5445 5.7245 IR Inten -- 64.3140 69.5241 11.6161 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 0.01 0.01 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 6 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.06 8 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.30 0.20 0.73 9 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 10 1 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.15 -0.15 0.03 11 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.02 12 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.12 -0.08 -0.28 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 17 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.02 18 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.24 0.24 -0.04 19 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.18 -0.17 0.02 20 1 0.01 0.01 -0.00 -0.02 -0.02 0.00 -0.06 -0.06 0.01 21 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.06 22 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 25 6 0.03 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.00 0.00 26 1 -0.35 -0.08 -0.32 -0.29 -0.06 -0.26 -0.01 -0.00 -0.01 27 1 0.13 0.26 -0.05 0.11 0.22 -0.04 0.00 0.00 -0.00 28 1 -0.11 -0.00 0.28 -0.10 -0.00 0.24 -0.00 -0.00 0.00 29 6 -0.02 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 30 1 -0.27 0.26 0.02 0.14 -0.13 -0.01 0.00 -0.00 -0.00 31 1 0.39 0.10 0.38 -0.20 -0.05 -0.19 -0.00 -0.00 -0.00 32 1 0.14 -0.00 -0.33 -0.07 0.00 0.17 -0.00 -0.00 0.00 33 6 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.00 0.00 0.00 34 1 0.02 -0.02 -0.00 -0.27 0.26 0.01 0.00 -0.00 -0.00 35 1 0.01 0.03 -0.00 -0.14 -0.31 0.05 0.00 0.00 -0.00 36 1 -0.03 -0.01 -0.03 0.38 0.10 0.38 -0.00 -0.00 -0.00 37 35 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 88 89 90 A A A Frequencies -- 3023.5183 3024.1323 3035.0742 Red. masses -- 1.0625 1.0373 1.0980 Frc consts -- 5.7228 5.5891 5.9593 IR Inten -- 106.8234 89.1156 13.5470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 -0.01 -0.00 -0.03 -0.00 -0.00 -0.00 0.01 0.01 -0.01 8 1 0.14 0.09 0.34 0.02 0.01 0.05 0.06 0.04 0.14 9 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.05 -0.04 -0.04 10 1 -0.21 -0.20 0.04 -0.02 -0.02 0.00 0.38 0.38 -0.09 11 1 0.04 0.02 0.08 0.00 0.00 0.00 0.21 0.13 0.52 12 6 0.01 0.02 -0.05 0.00 0.00 -0.01 0.03 0.03 0.02 13 1 0.25 0.16 0.58 0.03 0.02 0.06 -0.12 -0.07 -0.29 14 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 15 1 0.01 0.01 -0.00 0.00 0.00 0.00 0.02 0.02 -0.01 16 1 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.03 0.02 0.07 17 1 0.05 -0.02 -0.04 0.01 -0.00 -0.01 0.02 -0.01 -0.02 18 1 -0.40 -0.39 0.07 -0.04 -0.04 0.01 -0.30 -0.30 0.07 19 1 -0.06 -0.06 0.00 -0.01 -0.01 0.00 -0.15 -0.14 0.03 20 1 -0.03 -0.02 0.01 0.00 0.00 -0.00 -0.02 -0.02 0.00 21 1 -0.02 -0.01 -0.04 -0.00 -0.00 -0.00 -0.01 -0.01 -0.03 22 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 23 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.00 0.00 0.00 26 1 -0.03 -0.01 -0.03 0.29 0.07 0.26 0.00 0.00 0.00 27 1 0.01 0.03 -0.00 -0.11 -0.23 0.04 -0.00 -0.00 0.00 28 1 -0.01 -0.00 0.03 0.10 0.00 -0.25 0.00 0.00 -0.00 29 6 0.00 0.00 0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 30 1 0.02 -0.02 -0.00 -0.18 0.18 0.01 -0.00 0.00 0.00 31 1 -0.03 -0.01 -0.03 0.26 0.07 0.25 0.00 0.00 0.00 32 1 -0.01 -0.00 0.03 0.10 0.00 -0.23 0.00 0.00 -0.00 33 6 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.00 0.00 -0.00 34 1 0.03 -0.03 -0.00 -0.24 0.23 0.01 0.00 -0.00 -0.00 35 1 0.01 0.03 -0.01 -0.13 -0.28 0.05 -0.00 -0.00 0.00 36 1 -0.04 -0.01 -0.04 0.33 0.09 0.33 0.00 0.00 0.00 37 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 91 92 93 A A A Frequencies -- 3037.2081 3056.8659 3064.4560 Red. masses -- 1.0358 1.1022 1.0856 Frc consts -- 5.6298 6.0683 6.0066 IR Inten -- 48.7050 62.5118 7.9247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.03 -0.06 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 4 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.11 -0.17 0.10 5 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.06 -0.06 -0.36 6 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 7 6 -0.00 -0.00 0.00 0.02 0.02 -0.00 0.02 0.02 -0.00 8 1 -0.01 -0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 9 6 0.00 0.00 -0.00 -0.03 -0.03 -0.02 0.01 0.01 0.00 10 1 -0.05 -0.05 0.01 0.23 0.22 -0.05 -0.07 -0.07 0.02 11 1 0.01 0.01 0.03 0.12 0.08 0.31 -0.02 -0.01 -0.05 12 6 -0.00 -0.00 0.00 -0.05 -0.04 -0.03 0.01 0.01 0.00 13 1 -0.00 0.00 -0.00 0.20 0.13 0.50 -0.03 -0.02 -0.07 14 6 -0.02 0.04 -0.03 0.01 0.01 0.01 -0.00 -0.00 -0.00 15 1 -0.42 -0.43 0.08 -0.11 -0.12 0.03 0.02 0.02 -0.00 16 1 0.24 0.14 0.53 -0.06 -0.04 -0.15 0.01 0.01 0.03 17 1 0.37 -0.18 -0.31 0.01 0.00 0.00 0.00 -0.00 -0.00 18 1 0.02 0.03 -0.01 0.39 0.39 -0.09 -0.07 -0.07 0.02 19 1 0.01 0.01 -0.00 -0.21 -0.21 0.04 -0.20 -0.21 0.04 20 1 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.16 0.16 -0.04 21 1 -0.00 -0.00 -0.00 0.03 0.02 0.08 0.27 0.19 0.72 22 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 23 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 28 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 31 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 34 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 37 35 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 94 95 96 A A A Frequencies -- 3069.4368 3075.8627 3076.2954 Red. masses -- 1.0650 1.0989 1.0988 Frc consts -- 5.9116 6.1256 6.1267 IR Inten -- 48.3930 15.1595 15.8581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.01 -0.04 -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 4 1 -0.22 0.36 -0.21 0.00 -0.00 0.00 0.01 -0.01 0.01 5 1 0.12 0.12 0.75 -0.00 -0.00 -0.02 -0.00 -0.00 -0.03 6 1 0.00 -0.00 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.01 7 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 1 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 -0.04 -0.04 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 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 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.01 0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 -0.03 -0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.12 -0.12 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 0.06 0.07 -0.02 -0.00 -0.00 0.00 0.01 0.01 -0.00 21 1 0.12 0.08 0.33 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 1 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.02 0.03 0.04 0.02 0.03 0.04 26 1 -0.01 -0.00 -0.01 -0.29 -0.06 -0.26 -0.29 -0.06 -0.26 27 1 -0.01 -0.01 0.00 -0.11 -0.25 0.06 -0.13 -0.29 0.07 28 1 0.00 0.00 -0.00 0.15 0.01 -0.33 0.12 0.01 -0.27 29 6 -0.00 0.00 -0.00 -0.04 0.02 -0.05 0.02 -0.01 0.02 30 1 0.01 -0.01 -0.00 0.30 -0.30 -0.03 -0.14 0.14 0.01 31 1 0.00 0.00 0.00 0.36 0.10 0.34 -0.13 -0.04 -0.12 32 1 -0.00 -0.00 0.01 -0.17 -0.00 0.34 0.04 -0.00 -0.07 33 6 -0.00 -0.00 -0.00 0.02 -0.00 0.01 -0.06 -0.01 -0.02 34 1 0.00 -0.01 -0.00 -0.11 0.11 0.01 0.29 -0.30 -0.03 35 1 0.01 0.02 -0.00 -0.01 -0.04 0.01 0.14 0.33 -0.07 36 1 0.01 0.00 0.01 -0.09 -0.03 -0.09 0.34 0.09 0.36 37 35 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 97 98 99 A A A Frequencies -- 3085.4802 3085.9585 3091.3971 Red. masses -- 1.0984 1.0987 1.1034 Frc consts -- 6.1613 6.1648 6.2129 IR Inten -- 268.5888 60.1175 3.9813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 1 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 5 1 -0.00 -0.00 -0.01 0.01 0.01 0.04 0.00 0.00 0.01 6 1 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.00 -0.01 7 6 -0.00 -0.00 -0.00 -0.06 -0.05 -0.01 -0.00 -0.00 -0.00 8 1 0.01 0.00 0.01 0.11 0.07 0.29 0.00 0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 10 1 0.01 0.01 -0.00 0.13 0.13 -0.03 0.00 0.00 -0.00 11 1 0.00 0.00 0.01 0.06 0.03 0.14 0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 13 1 0.00 0.00 0.00 0.02 0.01 0.05 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 15 1 -0.00 -0.00 0.00 -0.05 -0.06 0.01 -0.00 -0.00 0.00 16 1 -0.00 -0.00 -0.00 -0.03 -0.02 -0.06 -0.00 -0.00 -0.00 17 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.00 0.05 0.05 -0.01 0.00 0.00 -0.00 19 1 0.03 0.03 -0.01 0.57 0.57 -0.12 0.00 0.00 -0.00 20 1 0.01 0.01 -0.00 0.12 0.12 -0.03 0.00 0.00 -0.00 21 1 0.00 0.00 0.01 0.11 0.08 0.30 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 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.02 -0.02 -0.04 0.00 0.00 0.00 -0.03 -0.03 0.03 26 1 0.26 0.05 0.23 -0.01 -0.00 -0.01 0.01 -0.00 0.02 27 1 0.09 0.21 -0.05 -0.00 -0.01 0.00 0.17 0.37 -0.07 28 1 -0.12 -0.00 0.28 0.01 0.00 -0.01 0.14 -0.01 -0.34 29 6 -0.03 0.01 -0.04 0.00 -0.00 0.00 0.04 -0.03 -0.04 30 1 0.22 -0.22 -0.02 -0.01 0.01 0.00 -0.32 0.33 0.01 31 1 0.28 0.08 0.27 -0.01 -0.00 -0.01 0.03 0.00 0.01 32 1 -0.12 -0.00 0.25 0.01 0.00 -0.02 -0.21 -0.01 0.48 33 6 -0.05 -0.01 -0.02 0.00 -0.00 0.00 -0.00 0.04 -0.00 34 1 0.24 -0.25 -0.02 -0.01 0.01 0.00 0.21 -0.20 -0.01 35 1 0.11 0.26 -0.06 -0.00 -0.01 0.00 -0.15 -0.31 0.06 36 1 0.28 0.08 0.30 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 37 35 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 100 101 102 A A A Frequencies -- 3094.8233 3096.8524 3100.2497 Red. masses -- 1.1015 1.1012 1.1029 Frc consts -- 6.2157 6.2227 6.2457 IR Inten -- 125.8851 116.7766 106.3665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 1 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 5 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 10 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.04 -0.01 11 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 0.04 0.16 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 -0.04 15 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.46 0.48 -0.10 16 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.27 0.15 0.61 17 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.00 18 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.13 0.13 -0.03 19 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.04 -0.01 20 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 21 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 22 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.03 0.04 -0.04 -0.02 -0.03 0.02 -0.00 -0.00 -0.00 26 1 0.02 0.01 0.00 0.03 0.00 0.04 0.00 0.00 0.00 27 1 -0.20 -0.44 0.08 0.15 0.33 -0.06 0.00 0.00 -0.00 28 1 -0.18 0.01 0.44 0.11 -0.01 -0.27 -0.00 -0.00 -0.00 29 6 0.04 -0.03 -0.04 0.01 -0.01 -0.01 0.00 -0.00 -0.00 30 1 -0.32 0.33 0.01 -0.10 0.11 0.00 -0.00 0.00 0.00 31 1 0.03 -0.00 0.01 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 32 1 -0.20 -0.02 0.46 -0.05 -0.00 0.11 -0.00 -0.00 0.00 33 6 0.01 -0.02 0.00 0.01 -0.08 0.01 0.00 -0.00 0.00 34 1 -0.14 0.13 0.01 -0.40 0.38 0.03 -0.00 0.00 0.00 35 1 0.06 0.12 -0.02 0.28 0.58 -0.12 0.00 0.00 -0.00 36 1 -0.03 -0.01 -0.03 0.03 -0.01 0.03 -0.00 -0.00 -0.00 37 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 103 104 105 A A A Frequencies -- 3104.3131 3129.4841 3166.1636 Red. masses -- 1.1020 1.1025 1.0900 Frc consts -- 6.2572 6.3616 6.4380 IR Inten -- 67.4228 38.7157 36.5237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.08 3 6 -0.00 -0.00 -0.00 0.04 -0.05 0.07 -0.01 0.01 -0.02 4 1 0.00 -0.00 0.00 -0.38 0.65 -0.35 0.09 -0.16 0.08 5 1 0.00 0.00 0.00 -0.08 -0.09 -0.48 0.02 0.03 0.14 6 1 0.00 0.00 0.00 0.02 0.01 0.25 0.09 0.02 0.96 7 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.02 9 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 -0.02 -0.01 -0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 -0.06 0.01 0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.25 0.27 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 16 1 -0.16 -0.08 -0.31 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.61 -0.31 -0.50 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 0.04 0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 0.05 22 1 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 23 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 24 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 28 1 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 30 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 37 35 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 35 and mass 78.91834 Molecular mass: 251.10105 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4285.747346 7140.790658 10794.338314 X 0.993833 -0.110728 0.005940 Y 0.110683 0.993828 0.007490 Z -0.006733 -0.006786 0.999954 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02021 0.01213 0.00802 Rotational constants (GHZ): 0.42110 0.25274 0.16719 1 imaginary frequencies ignored. Zero-point vibrational energy 859266.9 (Joules/Mol) 205.36972 (Kcal/Mol) Warning -- explicit consideration of 27 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.44 65.96 69.77 76.61 99.11 (Kelvin) 120.61 137.10 173.87 183.99 204.17 212.21 269.39 329.34 359.29 396.51 397.45 405.01 462.42 484.27 492.63 590.50 614.83 633.06 675.47 687.55 712.34 885.11 1016.99 1060.76 1064.44 1100.68 1211.78 1254.59 1264.88 1285.86 1349.61 1358.81 1371.71 1387.56 1445.02 1466.36 1498.46 1501.26 1503.66 1531.67 1543.68 1582.26 1645.32 1721.91 1755.37 1777.62 1780.46 1793.87 1837.49 1849.07 1885.75 1923.02 1929.60 1933.22 1994.49 2008.85 2011.69 2033.78 2042.49 2047.51 2062.70 2084.54 2149.29 2155.04 2162.34 2164.89 2168.13 2177.99 2178.92 2182.66 2183.39 2187.80 2198.19 2203.19 2212.75 2269.22 4325.28 4330.90 4333.39 4335.22 4341.21 4350.17 4351.05 4366.79 4369.87 4398.15 4409.07 4416.23 4425.48 4426.10 4439.32 4440.01 4447.83 4452.76 4455.68 4460.57 4466.41 4502.63 4555.40 Zero-point correction= 0.327277 (Hartree/Particle) Thermal correction to Energy= 0.345623 Thermal correction to Enthalpy= 0.346567 Thermal correction to Gibbs Free Energy= 0.278608 Sum of electronic and zero-point Energies= -3080.317688 Sum of electronic and thermal Energies= -3080.299342 Sum of electronic and thermal Enthalpies= -3080.298398 Sum of electronic and thermal Free Energies= -3080.366357 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 216.882 65.330 143.032 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.462 Rotational 0.889 2.981 34.157 Vibrational 215.104 59.368 66.413 Vibration 1 0.593 1.984 5.910 Vibration 2 0.595 1.979 4.989 Vibration 3 0.595 1.978 4.878 Vibration 4 0.596 1.976 4.693 Vibration 5 0.598 1.969 4.185 Vibration 6 0.601 1.960 3.799 Vibration 7 0.603 1.953 3.548 Vibration 8 0.609 1.932 3.087 Vibration 9 0.611 1.925 2.978 Vibration 10 0.615 1.911 2.778 Vibration 11 0.617 1.905 2.704 Vibration 12 0.632 1.857 2.255 Vibration 13 0.652 1.797 1.888 Vibration 14 0.663 1.763 1.733 Vibration 15 0.677 1.719 1.561 Vibration 16 0.678 1.717 1.557 Vibration 17 0.681 1.708 1.525 Vibration 18 0.707 1.633 1.303 Vibration 19 0.717 1.602 1.228 Vibration 20 0.722 1.591 1.201 Vibration 21 0.775 1.448 0.925 Vibration 22 0.789 1.411 0.867 Vibration 23 0.800 1.383 0.827 Vibration 24 0.827 1.318 0.739 Vibration 25 0.834 1.299 0.716 Vibration 26 0.851 1.261 0.670 Vibration 27 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot 0.706872-128 -128.150659 -295.077798 Total V=0 0.243443D+23 22.386397 51.546583 Vib (Bot) 0.694679-143 -143.158216 -329.633974 Vib (Bot) 1 0.718943D+01 0.856694 1.972611 Vib (Bot) 2 0.451088D+01 0.654262 1.506493 Vib (Bot) 3 0.426372D+01 0.629788 1.450141 Vib (Bot) 4 0.388098D+01 0.588941 1.356087 Vib (Bot) 5 0.299439D+01 0.476308 1.096740 Vib (Bot) 6 0.245517D+01 0.390081 0.898194 Vib (Bot) 7 0.215562D+01 0.333572 0.768079 Vib (Bot) 8 0.169075D+01 0.228079 0.525171 Vib (Bot) 9 0.159506D+01 0.202777 0.466910 Vib (Bot) 10 0.143212D+01 0.155980 0.359158 Vib (Bot) 11 0.137572D+01 0.138531 0.318980 Vib (Bot) 12 0.107000D+01 0.029382 0.067654 Vib (Bot) 13 0.860866D+00 -0.065064 -0.149817 Vib (Bot) 14 0.781672D+00 -0.106975 -0.246320 Vib (Bot) 15 0.699251D+00 -0.155367 -0.357746 Vib (Bot) 16 0.697364D+00 -0.156540 -0.360448 Vib (Bot) 17 0.682455D+00 -0.165926 -0.382058 Vib (Bot) 18 0.584404D+00 -0.233287 -0.537163 Vib (Bot) 19 0.552855D+00 -0.257389 -0.592660 Vib (Bot) 20 0.541488D+00 -0.266412 -0.613435 Vib (Bot) 21 0.430941D+00 -0.365582 -0.841784 Vib (Bot) 22 0.408591D+00 -0.388711 -0.895041 Vib (Bot) 23 0.392892D+00 -0.405726 -0.934219 Vib (Bot) 24 0.359443D+00 -0.444370 -1.023199 Vib (Bot) 25 0.350620D+00 -0.455164 -1.048053 Vib (Bot) 26 0.333402D+00 -0.477032 -1.098408 Vib (Bot) 27 0.238927D+00 -0.621735 -1.431598 Vib (V=0) 0.239243D+08 7.378840 16.990407 Vib (V=0) 1 0.770679D+01 0.886874 2.042102 Vib (V=0) 2 0.503851D+01 0.702302 1.617110 Vib (V=0) 3 0.479293D+01 0.680601 1.567143 Vib (V=0) 4 0.441305D+01 0.644739 1.484566 Vib (V=0) 5 0.353585D+01 0.548493 1.262953 Vib (V=0) 6 0.300556D+01 0.477926 1.100464 Vib (V=0) 7 0.271285D+01 0.433426 0.997999 Vib (V=0) 8 0.226313D+01 0.354709 0.816749 Vib (V=0) 9 0.217159D+01 0.336778 0.775459 Vib (V=0) 10 0.201690D+01 0.304684 0.701560 Vib (V=0) 11 0.196377D+01 0.293090 0.674865 Vib (V=0) 12 0.168105D+01 0.225582 0.519421 Vib (V=0) 13 0.149554D+01 0.174797 0.402484 Vib (V=0) 14 0.142791D+01 0.154700 0.356210 Vib (V=0) 15 0.135962D+01 0.133418 0.307207 Vib (V=0) 16 0.135809D+01 0.132928 0.306079 Vib (V=0) 17 0.134602D+01 0.129051 0.297150 Vib (V=0) 18 0.126911D+01 0.103499 0.238315 Vib (V=0) 19 0.124542D+01 0.095315 0.219472 Vib (V=0) 20 0.123703D+01 0.092379 0.212711 Vib (V=0) 21 0.116008D+01 0.064489 0.148492 Vib (V=0) 22 0.114571D+01 0.059076 0.136028 Vib (V=0) 23 0.113590D+01 0.055339 0.127422 Vib (V=0) 24 0.111579D+01 0.047583 0.109564 Vib (V=0) 25 0.111068D+01 0.045590 0.104975 Vib (V=0) 26 0.110096D+01 0.041773 0.096185 Vib (V=0) 27 0.105415D+01 0.022904 0.052738 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156396D+09 8.194227 18.867904 Rotational 0.650624D+07 6.813330 15.688272 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004937 -0.000000687 -0.000002990 2 6 0.000006177 -0.000002763 -0.000002677 3 6 0.000005023 -0.000000490 -0.000003447 4 1 0.000005958 -0.000002138 -0.000003273 5 1 0.000007354 0.000002854 -0.000005611 6 1 0.000004046 -0.000006573 -0.000000564 7 6 0.000003993 -0.000003372 -0.000001989 8 1 0.000002161 -0.000005956 0.000000311 9 6 0.000003611 -0.000001053 -0.000002082 10 1 0.000000278 0.000001775 -0.000000883 11 1 0.000005876 0.000001603 -0.000004274 12 6 0.000003226 -0.000003893 -0.000000630 13 1 0.000000679 -0.000006276 0.000001593 14 6 0.000002055 -0.000000942 -0.000000987 15 1 -0.000001168 0.000001526 0.000000231 16 1 0.000004508 0.000001353 -0.000003335 17 1 0.000001807 -0.000003423 -0.000000121 18 1 0.000006139 -0.000006478 -0.000002042 19 1 0.000007191 -0.000005907 -0.000002794 20 1 0.000001990 0.000002174 -0.000001546 21 1 0.000007308 0.000002083 -0.000005401 22 1 0.000001925 0.000002150 -0.000001684 23 8 -0.000003747 0.000005258 -0.000001007 24 6 -0.000005216 0.000003870 0.000003265 25 6 -0.000004732 0.000003189 0.000002105 26 1 -0.000007735 0.000002405 0.000004399 27 1 -0.000002250 0.000001182 0.000001351 28 1 -0.000004625 0.000007483 0.000000645 29 6 -0.000010166 0.000006843 0.000004606 30 1 -0.000010555 0.000007027 0.000004817 31 1 -0.000012937 0.000005817 0.000006626 32 1 -0.000010073 0.000010704 0.000003251 33 6 -0.000006571 -0.000001949 0.000004248 34 1 -0.000006736 -0.000001746 0.000005408 35 1 -0.000003293 -0.000004351 0.000003298 36 1 -0.000008952 -0.000003078 0.000006901 37 35 0.000012513 -0.000008222 -0.000005716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012937 RMS 0.000004840 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001986 RMS 0.000000350 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03481 0.00124 0.00214 0.00234 0.00249 Eigenvalues --- 0.00288 0.00317 0.00346 0.00364 0.00557 Eigenvalues --- 0.00709 0.01075 0.01324 0.01546 0.02501 Eigenvalues --- 0.02919 0.03196 0.03293 0.03457 0.03667 Eigenvalues --- 0.03767 0.03925 0.03976 0.04019 0.04106 Eigenvalues --- 0.04445 0.04535 0.04588 0.04628 0.04647 Eigenvalues --- 0.04682 0.04711 0.04721 0.04724 0.04877 Eigenvalues --- 0.05598 0.05721 0.05951 0.06334 0.06961 Eigenvalues --- 0.07145 0.07422 0.07611 0.07775 0.08265 Eigenvalues --- 0.08435 0.09116 0.10211 0.10847 0.11148 Eigenvalues --- 0.11520 0.11714 0.11946 0.11968 0.11993 Eigenvalues --- 0.12404 0.12507 0.12623 0.13127 0.13275 Eigenvalues --- 0.13594 0.13665 0.14323 0.14488 0.14726 Eigenvalues --- 0.16152 0.16798 0.17636 0.17930 0.19031 Eigenvalues --- 0.20265 0.22404 0.24405 0.24699 0.26174 Eigenvalues --- 0.26459 0.27149 0.27882 0.28907 0.30597 Eigenvalues --- 0.31758 0.32165 0.32319 0.32438 0.32796 Eigenvalues --- 0.32818 0.32842 0.33028 0.33100 0.33133 Eigenvalues --- 0.33349 0.33382 0.33440 0.33514 0.33533 Eigenvalues --- 0.33649 0.33751 0.34012 0.34029 0.34190 Eigenvalues --- 0.34446 0.34494 0.35355 0.38760 0.40711 Eigenvectors required to have negative eigenvalues: R24 R7 R10 R5 D20 1 -0.71193 0.45326 0.40578 -0.11871 0.10981 D22 A70 A43 D26 A18 1 -0.09107 0.08157 0.07719 0.07708 -0.07344 Angle between quadratic step and forces= 73.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008576 RMS(Int)= 0.00000000 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 2.85759 -0.00000 0.00000 0.00000 0.00000 2.85759 R2 2.89361 0.00000 0.00000 0.00000 0.00000 2.89361 R3 2.08355 0.00000 0.00000 -0.00000 -0.00000 2.08355 R4 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 R5 2.72276 -0.00000 0.00000 -0.00000 -0.00000 2.72276 R6 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R7 4.44304 0.00000 0.00000 0.00001 0.00001 4.44305 R8 2.06648 0.00000 0.00000 -0.00000 -0.00000 2.06648 R9 2.07135 -0.00000 0.00000 -0.00000 -0.00000 2.07135 R10 2.40293 0.00000 0.00000 0.00000 0.00000 2.40293 R11 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 R12 2.89845 0.00000 0.00000 -0.00000 -0.00000 2.89845 R13 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 R14 2.07944 0.00000 0.00000 0.00000 0.00000 2.07945 R15 2.07967 0.00000 0.00000 -0.00000 -0.00000 2.07967 R16 2.89907 -0.00000 0.00000 -0.00000 -0.00000 2.89907 R17 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 R18 2.89555 0.00000 0.00000 0.00000 0.00000 2.89556 R19 2.07752 0.00000 0.00000 0.00000 0.00000 2.07752 R20 2.07346 0.00000 0.00000 -0.00000 -0.00000 2.07346 R21 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 R22 2.07180 -0.00000 0.00000 -0.00000 -0.00000 2.07180 R23 5.43293 0.00000 0.00000 0.00001 0.00001 5.43294 R24 2.68417 0.00000 0.00000 0.00001 0.00001 2.68418 R25 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R26 2.93319 0.00000 0.00000 -0.00000 -0.00000 2.93319 R27 2.92746 -0.00000 0.00000 -0.00000 -0.00000 2.92746 R28 2.93342 0.00000 0.00000 0.00000 0.00000 2.93342 R29 2.07804 0.00000 0.00000 -0.00000 -0.00000 2.07804 R30 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 R31 2.07402 0.00000 0.00000 0.00000 0.00000 2.07402 R32 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 R33 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 R34 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 R35 2.07393 -0.00000 0.00000 -0.00000 -0.00000 2.07393 R36 2.07328 -0.00000 0.00000 -0.00000 -0.00000 2.07328 R37 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A1 2.03140 0.00000 0.00000 -0.00000 -0.00000 2.03140 A2 1.80898 -0.00000 0.00000 -0.00000 -0.00000 1.80898 A3 1.91229 -0.00000 0.00000 -0.00000 -0.00000 1.91229 A4 1.91351 0.00000 0.00000 -0.00000 -0.00000 1.91351 A5 1.93148 0.00000 0.00000 0.00000 0.00000 1.93148 A6 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A7 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 A8 1.98615 0.00000 0.00000 0.00000 0.00000 1.98615 A9 1.81689 -0.00000 0.00000 -0.00000 -0.00000 1.81688 A10 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A11 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A12 1.60116 -0.00000 0.00000 -0.00000 -0.00000 1.60115 A13 1.99821 0.00000 0.00000 0.00000 0.00000 1.99821 A14 1.99015 -0.00000 0.00000 0.00000 0.00000 1.99016 A15 1.81207 -0.00000 0.00000 -0.00001 -0.00001 1.81205 A16 1.93368 -0.00000 0.00000 0.00000 0.00000 1.93368 A17 1.90105 0.00000 0.00000 0.00001 0.00001 1.90106 A18 1.81264 0.00000 0.00000 -0.00000 -0.00000 1.81264 A19 1.90372 0.00000 0.00000 0.00000 0.00000 1.90372 A20 1.97156 -0.00000 0.00000 -0.00001 -0.00001 1.97155 A21 1.90347 0.00000 0.00000 0.00000 0.00000 1.90347 A22 1.90590 0.00000 0.00000 0.00000 0.00000 1.90591 A23 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A24 1.91791 0.00000 0.00000 0.00000 0.00000 1.91791 A25 1.91146 -0.00000 0.00000 -0.00000 -0.00000 1.91146 A26 1.90758 -0.00000 0.00000 -0.00000 -0.00000 1.90758 A27 1.97921 0.00000 0.00000 0.00000 0.00000 1.97921 A28 1.85042 0.00000 0.00000 0.00000 0.00000 1.85042 A29 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A30 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A31 1.90554 0.00000 0.00000 0.00000 0.00000 1.90554 A32 1.97689 -0.00000 0.00000 -0.00000 -0.00000 1.97689 A33 1.90539 0.00000 0.00000 -0.00000 -0.00000 1.90539 A34 1.90996 0.00000 0.00000 -0.00000 -0.00000 1.90996 A35 1.85107 -0.00000 0.00000 0.00000 0.00000 1.85107 A36 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A37 1.93963 0.00000 0.00000 -0.00000 -0.00000 1.93963 A38 1.93970 -0.00000 0.00000 -0.00000 -0.00000 1.93970 A39 1.94561 0.00000 0.00000 0.00000 0.00000 1.94561 A40 1.87645 -0.00000 0.00000 -0.00000 -0.00000 1.87645 A41 1.87975 -0.00000 0.00000 -0.00000 -0.00000 1.87975 A42 1.87967 -0.00000 0.00000 -0.00000 -0.00000 1.87967 A43 1.97885 -0.00000 0.00000 0.00003 0.00003 1.97888 A44 1.98210 -0.00000 0.00000 -0.00000 -0.00000 1.98210 A45 1.93675 -0.00000 0.00000 0.00000 0.00000 1.93675 A46 1.89404 0.00000 0.00000 0.00000 0.00000 1.89404 A47 1.95098 -0.00000 0.00000 -0.00000 -0.00000 1.95098 A48 1.89435 -0.00000 0.00000 -0.00000 -0.00000 1.89435 A49 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A50 1.88982 -0.00000 0.00000 0.00000 0.00000 1.88982 A51 1.97445 0.00000 0.00000 -0.00000 -0.00000 1.97445 A52 1.92294 0.00000 0.00000 0.00000 0.00000 1.92295 A53 1.91309 -0.00000 0.00000 -0.00000 -0.00000 1.91309 A54 1.88308 -0.00000 0.00000 -0.00000 -0.00000 1.88308 A55 1.88893 -0.00000 0.00000 -0.00000 -0.00000 1.88893 A56 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A57 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A58 1.97050 0.00000 0.00000 -0.00000 -0.00000 1.97050 A59 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A60 1.88925 -0.00000 0.00000 0.00000 0.00000 1.88925 A61 1.87879 0.00000 0.00000 -0.00000 -0.00000 1.87879 A62 1.88921 0.00000 0.00000 -0.00000 -0.00000 1.88921 A63 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A64 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A65 1.96988 -0.00000 0.00000 0.00000 0.00000 1.96988 A66 1.88040 -0.00000 0.00000 -0.00000 -0.00000 1.88039 A67 1.88715 -0.00000 0.00000 -0.00000 -0.00000 1.88715 A68 1.88119 0.00000 0.00000 0.00000 0.00000 1.88119 A69 1.13816 0.00000 0.00000 -0.00002 -0.00002 1.13814 A70 3.07578 -0.00000 0.00000 -0.00003 -0.00003 3.07575 A71 3.30505 -0.00000 0.00000 -0.00001 -0.00001 3.30504 D1 -3.02101 0.00000 0.00000 0.00004 0.00004 -3.02096 D2 -0.60232 0.00000 0.00000 0.00005 0.00005 -0.60227 D3 1.11397 -0.00000 0.00000 0.00004 0.00004 1.11402 D4 -0.91907 0.00000 0.00000 0.00004 0.00004 -0.91903 D5 1.49962 0.00000 0.00000 0.00005 0.00005 1.49967 D6 -3.06728 0.00000 0.00000 0.00004 0.00004 -3.06723 D7 1.05476 0.00000 0.00000 0.00004 0.00004 1.05480 D8 -2.80974 0.00000 0.00000 0.00005 0.00005 -2.80969 D9 -1.09344 -0.00000 0.00000 0.00005 0.00005 -1.09340 D10 0.95106 0.00000 0.00000 0.00011 0.00011 0.95117 D11 3.07391 0.00000 0.00000 0.00010 0.00010 3.07401 D12 -1.07126 0.00000 0.00000 0.00010 0.00010 -1.07116 D13 -1.09401 0.00000 0.00000 0.00011 0.00011 -1.09390 D14 1.02884 0.00000 0.00000 0.00011 0.00011 1.02894 D15 -3.11633 0.00000 0.00000 0.00010 0.00010 -3.11623 D16 -3.13431 0.00000 0.00000 0.00010 0.00010 -3.13420 D17 -1.01146 0.00000 0.00000 0.00010 0.00010 -1.01136 D18 1.12655 0.00000 0.00000 0.00010 0.00010 1.12665 D19 -3.14042 -0.00000 0.00000 -0.00001 -0.00001 -3.14043 D20 -0.88790 0.00000 0.00000 -0.00000 -0.00000 -0.88791 D21 1.07240 -0.00000 0.00000 -0.00001 -0.00001 1.07239 D22 0.73279 0.00000 0.00000 -0.00002 -0.00002 0.73278 D23 2.98530 0.00000 0.00000 -0.00001 -0.00001 2.98529 D24 -1.33757 0.00000 0.00000 -0.00002 -0.00002 -1.33759 D25 -1.05445 -0.00000 0.00000 -0.00002 -0.00002 -1.05446 D26 1.19806 0.00000 0.00000 -0.00001 -0.00001 1.19805 D27 -3.12482 -0.00000 0.00000 -0.00002 -0.00002 -3.12484 D28 -0.52829 0.00000 0.00000 -0.00007 -0.00007 -0.52835 D29 -2.74857 0.00000 0.00000 -0.00006 -0.00006 -2.74864 D30 1.48022 0.00000 0.00000 -0.00006 -0.00006 1.48015 D31 1.63218 0.00000 0.00000 0.00006 0.00006 1.63224 D32 -0.54124 0.00000 0.00000 0.00007 0.00007 -0.54117 D33 -2.59707 0.00000 0.00000 0.00006 0.00006 -2.59702 D34 -0.99915 -0.00000 0.00000 -0.00000 -0.00000 -0.99915 D35 1.02097 -0.00000 0.00000 -0.00000 -0.00000 1.02097 D36 -3.13267 -0.00000 0.00000 -0.00000 -0.00000 -3.13268 D37 1.12246 -0.00000 0.00000 -0.00001 -0.00001 1.12246 D38 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D39 -1.01106 -0.00000 0.00000 -0.00001 -0.00001 -1.01107 D40 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12908 D41 -1.10895 0.00000 0.00000 -0.00000 -0.00000 -1.10896 D42 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02058 D43 0.40987 -0.00000 0.00000 -0.00014 -0.00014 0.40973 D44 -1.64170 -0.00000 0.00000 -0.00015 -0.00015 -1.64185 D45 2.57980 -0.00000 0.00000 -0.00015 -0.00015 2.57965 D46 1.01474 0.00000 0.00000 -0.00002 -0.00002 1.01472 D47 -3.13551 0.00000 0.00000 -0.00002 -0.00002 -3.13552 D48 -1.00166 0.00000 0.00000 -0.00002 -0.00002 -1.00168 D49 -1.12192 -0.00000 0.00000 -0.00002 -0.00002 -1.12194 D50 1.01102 -0.00000 0.00000 -0.00002 -0.00002 1.01100 D51 -3.13832 -0.00000 0.00000 -0.00002 -0.00002 -3.13834 D52 -3.13743 0.00000 0.00000 -0.00002 -0.00002 -3.13745 D53 -1.00449 0.00000 0.00000 -0.00002 -0.00002 -1.00451 D54 1.12935 -0.00000 0.00000 -0.00002 -0.00002 1.12933 D55 -1.04215 -0.00000 0.00000 -0.00002 -0.00002 -1.04217 D56 1.04683 -0.00000 0.00000 -0.00002 -0.00002 1.04681 D57 -3.13928 -0.00000 0.00000 -0.00002 -0.00002 -3.13930 D58 1.08832 -0.00000 0.00000 -0.00002 -0.00002 1.08830 D59 -3.10587 -0.00000 0.00000 -0.00002 -0.00002 -3.10590 D60 -1.00880 -0.00000 0.00000 -0.00002 -0.00002 -1.00882 D61 3.11018 0.00000 0.00000 -0.00002 -0.00002 3.11016 D62 -1.08402 0.00000 0.00000 -0.00002 -0.00002 -1.08404 D63 1.01305 -0.00000 0.00000 -0.00002 -0.00002 1.01303 D64 0.08266 0.00000 0.00000 0.00014 0.00014 0.08280 D65 1.15632 0.00000 0.00000 -0.00001 -0.00001 1.15631 D66 -3.04690 0.00000 0.00000 -0.00001 -0.00001 -3.04691 D67 -0.96392 0.00000 0.00000 -0.00001 -0.00001 -0.96393 D68 3.08129 -0.00000 0.00000 -0.00002 -0.00002 3.08128 D69 -1.09257 -0.00000 0.00000 -0.00002 -0.00002 -1.09258 D70 0.97150 0.00000 0.00000 -0.00001 -0.00001 0.97149 D71 1.00151 -0.00000 0.00000 -0.00002 -0.00002 1.00150 D72 3.11084 -0.00000 0.00000 -0.00002 -0.00002 3.11082 D73 -1.10828 0.00000 0.00000 -0.00001 -0.00001 -1.10829 D74 -1.05003 -0.00000 0.00000 -0.00002 -0.00002 -1.05005 D75 1.05929 -0.00000 0.00000 -0.00002 -0.00002 1.05928 D76 3.12337 0.00000 0.00000 -0.00001 -0.00001 3.12335 D77 1.03613 0.00000 0.00000 -0.00001 -0.00001 1.03612 D78 -3.13739 0.00000 0.00000 -0.00001 -0.00001 -3.13740 D79 -1.02678 0.00000 0.00000 -0.00001 -0.00001 -1.02680 D80 -3.14064 -0.00000 0.00000 -0.00001 -0.00001 -3.14065 D81 -1.03097 -0.00000 0.00000 -0.00001 -0.00001 -1.03099 D82 1.07963 -0.00000 0.00000 -0.00001 -0.00001 1.07962 D83 -1.08481 0.00000 0.00000 -0.00001 -0.00001 -1.08482 D84 1.02485 0.00000 0.00000 -0.00001 -0.00001 1.02484 D85 3.13546 0.00000 0.00000 -0.00001 -0.00001 3.13545 D86 -0.99072 -0.00000 0.00000 -0.00002 -0.00002 -0.99074 D87 1.07960 -0.00000 0.00000 -0.00002 -0.00002 1.07958 D88 -3.09609 -0.00000 0.00000 -0.00002 -0.00002 -3.09611 D89 -3.13402 -0.00000 0.00000 -0.00002 -0.00002 -3.13404 D90 -1.06370 -0.00000 0.00000 -0.00002 -0.00002 -1.06372 D91 1.04380 -0.00000 0.00000 -0.00002 -0.00002 1.04378 D92 1.09474 0.00000 0.00000 -0.00002 -0.00002 1.09473 D93 -3.11812 0.00000 0.00000 -0.00002 -0.00002 -3.11814 D94 -1.01063 0.00000 0.00000 -0.00002 -0.00002 -1.01064 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-3.572394D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5312 -DE/DX = 0.0 ! ! R3 R(1,20) 1.1026 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0978 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4408 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,37) 2.3512 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0935 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0961 -DE/DX = 0.0 ! ! R10 R(3,22) 1.2716 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1005 -DE/DX = 0.0 ! ! R12 R(7,9) 1.5338 -DE/DX = 0.0 ! ! R13 R(7,19) 1.0966 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1004 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1005 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5341 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0995 -DE/DX = 0.0 ! ! R18 R(12,14) 1.5323 -DE/DX = 0.0 ! ! R19 R(12,18) 1.0994 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0972 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0972 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0963 -DE/DX = 0.0 ! ! R23 R(19,37) 2.875 -DE/DX = 0.0 ! ! R24 R(22,23) 1.4204 -DE/DX = 0.0 ! ! R25 R(23,24) 1.3873 -DE/DX = 0.0 ! ! R26 R(24,25) 1.5522 -DE/DX = 0.0 ! ! R27 R(24,29) 1.5491 -DE/DX = 0.0 ! ! R28 R(24,33) 1.5523 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0997 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0974 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0975 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0976 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0995 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0973 -DE/DX = 0.0 ! ! R35 R(33,34) 1.0975 -DE/DX = 0.0 ! ! R36 R(33,35) 1.0971 -DE/DX = 0.0 ! ! R37 R(33,36) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,7) 116.3908 -DE/DX = 0.0 ! ! A2 A(2,1,20) 103.6468 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.5664 -DE/DX = 0.0 ! ! A4 A(7,1,20) 109.6362 -DE/DX = 0.0 ! ! A5 A(7,1,21) 110.6658 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.2671 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.4266 -DE/DX = 0.0 ! ! A8 A(1,2,6) 113.7978 -DE/DX = 0.0 ! ! A9 A(1,2,37) 104.1 -DE/DX = 0.0 ! ! A10 A(3,2,6) 115.0335 -DE/DX = 0.0 ! ! A11 A(3,2,37) 110.9585 -DE/DX = 0.0 ! ! A12 A(6,2,37) 91.7396 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.4891 -DE/DX = 0.0 ! ! A14 A(2,3,5) 114.0274 -DE/DX = 0.0 ! ! A15 A(2,3,22) 103.8238 -DE/DX = 0.0 ! ! A16 A(4,3,5) 110.7916 -DE/DX = 0.0 ! ! A17 A(4,3,22) 108.9222 -DE/DX = 0.0 ! ! A18 A(5,3,22) 103.8568 -DE/DX = 0.0 ! ! A19 A(1,7,8) 109.0749 -DE/DX = 0.0 ! ! A20 A(1,7,9) 112.9621 -DE/DX = 0.0 ! ! A21 A(1,7,19) 109.0608 -DE/DX = 0.0 ! ! A22 A(8,7,9) 109.2003 -DE/DX = 0.0 ! ! A23 A(8,7,19) 106.4422 -DE/DX = 0.0 ! ! A24 A(9,7,19) 109.8884 -DE/DX = 0.0 ! ! A25 A(7,9,10) 109.5184 -DE/DX = 0.0 ! ! A26 A(7,9,11) 109.2963 -DE/DX = 0.0 ! ! A27 A(7,9,12) 113.4005 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.021 -DE/DX = 0.0 ! ! A29 A(10,9,12) 109.1951 -DE/DX = 0.0 ! ! A30 A(11,9,12) 109.1442 -DE/DX = 0.0 ! ! A31 A(9,12,13) 109.1795 -DE/DX = 0.0 ! ! A32 A(9,12,14) 113.2675 -DE/DX = 0.0 ! ! A33 A(9,12,18) 109.1708 -DE/DX = 0.0 ! ! A34 A(13,12,14) 109.4327 -DE/DX = 0.0 ! ! A35 A(13,12,18) 106.0587 -DE/DX = 0.0 ! ! A36 A(14,12,18) 109.4777 -DE/DX = 0.0 ! ! A37 A(12,14,15) 111.1324 -DE/DX = 0.0 ! ! A38 A(12,14,16) 111.1365 -DE/DX = 0.0 ! ! A39 A(12,14,17) 111.4754 -DE/DX = 0.0 ! ! A40 A(15,14,16) 107.5126 -DE/DX = 0.0 ! ! A41 A(15,14,17) 107.7016 -DE/DX = 0.0 ! ! A42 A(16,14,17) 107.697 -DE/DX = 0.0 ! ! A43 A(7,19,37) 113.3796 -DE/DX = 0.0 ! ! A44 A(22,23,24) 113.5662 -DE/DX = 0.0 ! ! A45 A(23,24,25) 110.9676 -DE/DX = 0.0 ! ! A46 A(23,24,29) 108.5204 -DE/DX = 0.0 ! ! A47 A(23,24,33) 111.7832 -DE/DX = 0.0 ! ! A48 A(25,24,29) 108.5381 -DE/DX = 0.0 ! ! A49 A(25,24,33) 108.6642 -DE/DX = 0.0 ! ! A50 A(29,24,33) 108.2789 -DE/DX = 0.0 ! ! A51 A(24,25,26) 113.1278 -DE/DX = 0.0 ! ! A52 A(24,25,27) 110.1765 -DE/DX = 0.0 ! ! A53 A(24,25,28) 109.6122 -DE/DX = 0.0 ! ! A54 A(26,25,27) 107.8927 -DE/DX = 0.0 ! ! A55 A(26,25,28) 108.2278 -DE/DX = 0.0 ! ! A56 A(27,25,28) 107.632 -DE/DX = 0.0 ! ! A57 A(24,29,30) 109.7843 -DE/DX = 0.0 ! ! A58 A(24,29,31) 112.9011 -DE/DX = 0.0 ! ! A59 A(24,29,32) 109.8638 -DE/DX = 0.0 ! ! A60 A(30,29,31) 108.2459 -DE/DX = 0.0 ! ! A61 A(30,29,32) 107.6466 -DE/DX = 0.0 ! ! A62 A(31,29,32) 108.244 -DE/DX = 0.0 ! ! A63 A(24,33,34) 109.6862 -DE/DX = 0.0 ! ! A64 A(24,33,35) 110.4756 -DE/DX = 0.0 ! ! A65 A(24,33,36) 112.8659 -DE/DX = 0.0 ! ! A66 A(34,33,35) 107.7387 -DE/DX = 0.0 ! ! A67 A(34,33,36) 108.1256 -DE/DX = 0.0 ! ! A68 A(35,33,36) 107.7841 -DE/DX = 0.0 ! ! A69 A(2,37,19) 65.212 -DE/DX = 0.0 ! ! A70 L(3,22,23,7,-1) 176.2291 -DE/DX = 0.0 ! ! A71 L(3,22,23,7,-2) 189.3653 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -173.0909 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -34.5102 -DE/DX = 0.0 ! ! D3 D(7,1,2,37) 63.826 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) -52.6589 -DE/DX = 0.0 ! ! D5 D(20,1,2,6) 85.9218 -DE/DX = 0.0 ! ! D6 D(20,1,2,37) -175.742 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 60.4333 -DE/DX = 0.0 ! ! D8 D(21,1,2,6) -160.986 -DE/DX = 0.0 ! ! D9 D(21,1,2,37) -62.6497 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 54.4918 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 176.1219 -DE/DX = 0.0 ! ! D12 D(2,1,7,19) -61.3789 -DE/DX = 0.0 ! ! D13 D(20,1,7,8) -62.682 -DE/DX = 0.0 ! ! D14 D(20,1,7,9) 58.948 -DE/DX = 0.0 ! ! D15 D(20,1,7,19) -178.5528 -DE/DX = 0.0 ! ! D16 D(21,1,7,8) -179.5826 -DE/DX = 0.0 ! ! D17 D(21,1,7,9) -57.9525 -DE/DX = 0.0 ! ! D18 D(21,1,7,19) 64.5467 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -179.9325 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -50.8732 -DE/DX = 0.0 ! ! D21 D(1,2,3,22) 61.4441 -DE/DX = 0.0 ! ! D22 D(6,2,3,4) 41.986 -DE/DX = 0.0 ! ! D23 D(6,2,3,5) 171.0453 -DE/DX = 0.0 ! ! D24 D(6,2,3,22) -76.6374 -DE/DX = 0.0 ! ! D25 D(37,2,3,4) -60.4155 -DE/DX = 0.0 ! ! D26 D(37,2,3,5) 68.6438 -DE/DX = 0.0 ! ! D27 D(37,2,3,22) -179.0389 -DE/DX = 0.0 ! ! D28 D(1,2,37,19) -30.2688 -DE/DX = 0.0 ! ! D29 D(3,2,37,19) -157.4817 -DE/DX = 0.0 ! ! D30 D(6,2,37,19) 84.8101 -DE/DX = 0.0 ! ! D31 D(2,3,23,24) 93.5168 -DE/DX = 0.0 ! ! D32 D(4,3,23,24) -31.0106 -DE/DX = 0.0 ! ! D33 D(5,3,23,24) -148.8013 -DE/DX = 0.0 ! ! D34 D(1,7,9,10) -57.247 -DE/DX = 0.0 ! ! D35 D(1,7,9,11) 58.4974 -DE/DX = 0.0 ! ! D36 D(1,7,9,12) -179.4889 -DE/DX = 0.0 ! ! D37 D(8,7,9,10) 64.3123 -DE/DX = 0.0 ! ! D38 D(8,7,9,11) -179.9433 -DE/DX = 0.0 ! ! D39 D(8,7,9,12) -57.9296 -DE/DX = 0.0 ! ! D40 D(19,7,9,10) -179.2827 -DE/DX = 0.0 ! ! D41 D(19,7,9,11) -63.5383 -DE/DX = 0.0 ! ! D42 D(19,7,9,12) 58.4754 -DE/DX = 0.0 ! ! D43 D(1,7,19,37) 23.4841 -DE/DX = 0.0 ! ! D44 D(8,7,19,37) -94.0626 -DE/DX = 0.0 ! ! D45 D(9,7,19,37) 147.8118 -DE/DX = 0.0 ! ! D46 D(7,9,12,13) 58.1402 -DE/DX = 0.0 ! ! D47 D(7,9,12,14) -179.6512 -DE/DX = 0.0 ! ! D48 D(7,9,12,18) -57.3911 -DE/DX = 0.0 ! ! D49 D(10,9,12,13) -64.2811 -DE/DX = 0.0 ! ! D50 D(10,9,12,14) 57.9274 -DE/DX = 0.0 ! ! D51 D(10,9,12,18) -179.8125 -DE/DX = 0.0 ! ! D52 D(11,9,12,13) -179.7614 -DE/DX = 0.0 ! ! D53 D(11,9,12,14) -57.5529 -DE/DX = 0.0 ! ! D54 D(11,9,12,18) 64.7073 -DE/DX = 0.0 ! ! D55 D(9,12,14,15) -59.711 -DE/DX = 0.0 ! ! D56 D(9,12,14,16) 59.9791 -DE/DX = 0.0 ! ! D57 D(9,12,14,17) -179.8675 -DE/DX = 0.0 ! ! D58 D(13,12,14,15) 62.3564 -DE/DX = 0.0 ! ! D59 D(13,12,14,16) -177.9535 -DE/DX = 0.0 ! ! D60 D(13,12,14,17) -57.8001 -DE/DX = 0.0 ! ! D61 D(18,12,14,15) 178.2 -DE/DX = 0.0 ! ! D62 D(18,12,14,16) -62.1099 -DE/DX = 0.0 ! ! D63 D(18,12,14,17) 58.0435 -DE/DX = 0.0 ! ! D64 D(7,19,37,2) 4.7359 -DE/DX = 0.0 ! ! D65 D(22,23,24,25) 66.2523 -DE/DX = 0.0 ! ! D66 D(22,23,24,29) -174.5744 -DE/DX = 0.0 ! ! D67 D(22,23,24,33) -55.2285 -DE/DX = 0.0 ! ! D68 D(23,24,25,26) 176.545 -DE/DX = 0.0 ! ! D69 D(23,24,25,27) -62.5996 -DE/DX = 0.0 ! ! D70 D(23,24,25,28) 55.6631 -DE/DX = 0.0 ! ! D71 D(29,24,25,26) 57.3824 -DE/DX = 0.0 ! ! D72 D(29,24,25,27) 178.2378 -DE/DX = 0.0 ! ! D73 D(29,24,25,28) -63.4995 -DE/DX = 0.0 ! ! D74 D(33,24,25,26) -60.1624 -DE/DX = 0.0 ! ! D75 D(33,24,25,27) 60.693 -DE/DX = 0.0 ! ! D76 D(33,24,25,28) 178.9558 -DE/DX = 0.0 ! ! D77 D(23,24,29,30) 59.3661 -DE/DX = 0.0 ! ! D78 D(23,24,29,31) -179.7592 -DE/DX = 0.0 ! ! D79 D(23,24,29,32) -58.8304 -DE/DX = 0.0 ! ! D80 D(25,24,29,30) -179.9452 -DE/DX = 0.0 ! ! D81 D(25,24,29,31) -59.0704 -DE/DX = 0.0 ! ! D82 D(25,24,29,32) 61.8583 -DE/DX = 0.0 ! ! D83 D(33,24,29,30) -62.1549 -DE/DX = 0.0 ! ! D84 D(33,24,29,31) 58.7198 -DE/DX = 0.0 ! ! D85 D(33,24,29,32) 179.6485 -DE/DX = 0.0 ! ! D86 D(23,24,33,34) -56.7642 -DE/DX = 0.0 ! ! D87 D(23,24,33,35) 61.8564 -DE/DX = 0.0 ! ! D88 D(23,24,33,36) -177.393 -DE/DX = 0.0 ! ! D89 D(25,24,33,34) -179.5662 -DE/DX = 0.0 ! ! D90 D(25,24,33,35) -60.9456 -DE/DX = 0.0 ! ! D91 D(25,24,33,36) 59.8051 -DE/DX = 0.0 ! ! D92 D(29,24,33,34) 62.7242 -DE/DX = 0.0 ! ! D93 D(29,24,33,35) -178.6552 -DE/DX = 0.0 ! ! D94 D(29,24,33,36) -57.9046 -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 0.260634D+01 0.662466D+01 0.220975D+02 x -0.185502D+01 -0.471498D+01 -0.157275D+02 y 0.194427D+00 0.494183D+00 0.164842D+01 z -0.182048D+01 -0.462719D+01 -0.154346D+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 0.215727D+03 0.319674D+02 0.355685D+02 aniso 0.127790D+03 0.189365D+02 0.210697D+02 xx 0.204160D+03 0.302534D+02 0.336614D+02 yx 0.599067D+02 0.887725D+01 0.987727D+01 yy 0.256441D+03 0.380006D+02 0.422814D+02 zx -0.283376D+01 -0.419921D+00 -0.467225D+00 zy -0.229369D+02 -0.339890D+01 -0.378179D+01 zz 0.186579D+03 0.276482D+02 0.307628D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.21686503 0.54825083 -0.37433954 6 -2.04708619 -0.06316143 -2.48200615 6 -0.99589331 -0.66758681 -4.91985284 1 -2.39902140 -1.09228432 -6.37629325 1 0.38433548 0.71446890 -5.60932811 1 -3.62324959 -1.24884838 -1.89515166 6 -1.35783772 0.87981166 2.26407435 1 -2.46787454 -0.81255012 2.74207481 6 0.64334515 1.31769886 4.31456752 1 1.98880288 -0.26779082 4.32212373 1 1.75405814 3.01078344 3.84043205 6 -0.47786968 1.62901536 6.96986311 1 -1.58115637 -0.06542559 7.44791147 6 1.52500542 2.08209677 9.01129573 1 2.86576326 0.50331695 9.10655981 1 2.61407575 3.80288125 8.62136684 1 0.66490210 2.29202423 10.88439812 1 -1.82666681 3.20912484 6.95992879 1 -2.69135304 2.46573297 2.23032524 1 1.09085064 -1.07380226 -0.37287755 1 0.91490954 2.20666965 -0.89626655 1 0.31834845 -2.63629439 -4.50629601 8 2.11159375 -4.54565734 -3.92030795 6 1.17703117 -6.98008624 -4.19133698 6 0.58302414 -7.56942086 -7.00264495 1 -0.05524046 -9.52300529 -7.30986281 1 -0.89805647 -6.29771382 -7.70259305 1 2.27889584 -7.25238978 -8.15376032 6 3.21029771 -8.86637308 -3.25442965 1 3.65886048 -8.48462695 -1.26575073 1 2.61007661 -10.84896416 -3.41695968 1 4.95423466 -8.62416872 -4.34989050 6 -1.25923691 -7.39312898 -2.61053007 1 -0.87808804 -6.97040017 -0.61623291 1 -2.76371200 -6.11802508 -3.25018260 1 -1.98088494 -9.33767942 -2.73261829 35 -4.65849298 3.52339624 -2.72229416 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.260634D+01 0.662466D+01 0.220975D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.260634D+01 0.662466D+01 0.220975D+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 0.215727D+03 0.319674D+02 0.355685D+02 aniso 0.127790D+03 0.189365D+02 0.210697D+02 xx 0.201785D+03 0.299015D+02 0.332699D+02 yx -0.606556D+02 -0.898823D+01 -0.100008D+02 yy 0.256310D+03 0.379812D+02 0.422598D+02 zx -0.514257D+01 -0.762050D+00 -0.847896D+00 zy 0.215017D+02 0.318622D+01 0.354515D+01 zz 0.189085D+03 0.280195D+02 0.311759D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-31G(d)\C11H24Br1O1(1-)\BESSELMAN\22 -Sep-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq\\C11H24OBr(-1) non-Zaitsev\\-1,1\C,0.0513858488,-0.3075358 026,0.1983990851\C,0.1756568952,-0.098526249,1.6908891653\C,1.49419048 14,0.1414278088,2.2199108201\H,1.5287024088,0.2847281112,3.3034675407\ H,2.2435595384,-0.5919142521,1.9003583525\H,-0.6110710462,0.5239503116 ,2.1144158268\C,-1.3715141557,-0.397136908,-0.3601706725\H,-1.93576538 32,0.4959954803,-0.0519666466\C,-1.4078942926,-0.5140507349,-1.8890680 985\H,-0.8848737069,0.3447599278,-2.3360161387\H,-0.8448596059,-1.4074 006036,-2.1989839002\C,-2.829480475,-0.5919808628,-2.4605199536\H,-3.3 912086639,0.3023617153,-2.1547938704\C,-2.8620710397,-0.7172384525,-3. 9873055679\H,-2.3739403773,0.1414176852,-4.4651668701\H,-2.3392465369, -1.6222323765,-4.3212878759\H,-3.8904163303,-0.7682496621,-4.363984456 7\H,-3.3527564848,-1.4481028922,-2.0112228009\H,-1.8802419399,-1.25701 16549,0.0919438348\H,0.5632909107,0.5696950988,-0.2306381876\H,0.64081 50835,-1.1841396264,-0.1004160756\H,1.8590450819,1.2178748715,1.649781 7351\O,2.3358542385,2.27775133,0.8331679141\C,2.1311496651,3.535616647 4,1.3814316815\C,2.9791413325,3.7256541926,2.6675314607\H,2.8901437585 ,4.7333739688,3.0985944521\H,2.6717244324,3.0027703142,3.4338674587\H, 4.0372112596,3.5410503029,2.4417708968\C,2.5645421774,4.6011447777,0.3 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I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 1 hours 28 minutes 22.0 seconds. Elapsed time: 0 days 0 hours 7 minutes 24.1 seconds. File lengths (MBytes): RWF= 453 Int= 0 D2E= 0 Chk= 25 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 22 18:58:06 2020.