Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/524305/Gau-20684.inp" -scrdir="/scratch/webmo-13362/524305/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20685. 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=Methan ol) 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=3,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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; ------------ C8H18OBr(-1) ------------ 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 H 7 B8 1 A7 2 D6 0 C 7 B9 1 A8 2 D7 0 C 10 B10 7 A9 1 D8 0 H 11 B11 10 A10 7 D9 0 H 11 B12 10 A11 7 D10 0 C 11 B13 10 A12 7 D11 0 H 14 B14 11 A13 10 D12 0 H 14 B15 11 A14 10 D13 0 H 14 B16 11 A15 10 D14 0 H 10 B17 7 A16 1 D15 0 H 10 B18 7 A17 1 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 H 24 B24 23 A23 4 D22 0 H 24 B25 23 A24 25 D23 0 H 24 B26 23 A25 25 D24 0 Br 4 B27 3 A26 2 D25 0 Variables: B1 1.50995 B2 1.44295 B3 1.09348 B4 1.09619 B5 1.0879 B6 1.52593 B7 1.09674 B8 1.1004 B9 1.52891 B10 1.53008 B11 1.09935 B12 1.09959 B13 1.52794 B14 1.09632 B15 1.09728 B16 1.09738 B17 1.10057 B18 1.1006 B19 1.10275 B20 1.09826 B21 1.9051 B22 3.21519 B23 1.3712 B24 1.11906 B25 1.11636 B26 1.12186 B27 3.36541 A1 117.60833 A2 114.44222 A3 110.75492 A4 115.56267 A5 115.96932 A6 107.46827 A7 109.20379 A8 113.2732 A9 113.34345 A10 109.06273 A11 109.23198 A12 113.22505 A13 111.54919 A14 111.15618 A15 111.16725 A16 109.5207 A17 109.34778 A18 104.44788 A19 109.10645 A20 38.56123 A21 51.77817 A22 95.34959 A23 114.55452 A24 113.88055 A25 113.49582 A26 70.72856 D1 179.49068 D2 -129.91589 D3 39.47462 D4 179.91563 D5 -60.37671 D6 54.96264 D7 177.05523 D8 176.12198 D9 -61.11928 D10 54.48861 D11 176.73769 D12 178.6495 D13 -61.18409 D14 58.48301 D15 -61.67078 D16 54.1951 D17 -58.34856 D18 54.53145 D19 -116.73752 D20 -115.80798 D21 114.51083 D22 93.31499 D23 120.95069 D24 -119.89167 D25 38.309 Add virtual bond connecting atoms H22 and C3 Dist= 2.37D+00. Add virtual bond connecting atoms O23 and H22 Dist= 2.70D+00. Add virtual bond connecting atoms Br28 and C2 Dist= 4.47D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5259 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.1027 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.443 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0879 calculate D2E/DX2 analytically ! ! R7 R(2,28) 2.3675 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0935 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0962 calculate D2E/DX2 analytically ! ! R10 R(3,22) 1.2519 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0967 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.1004 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.5289 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.5301 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1006 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0994 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5279 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0963 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0973 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0974 calculate D2E/DX2 analytically ! ! R23 R(22,23) 1.4289 calculate D2E/DX2 analytically ! ! R24 R(23,24) 1.3712 calculate D2E/DX2 analytically ! ! R25 R(24,25) 1.1191 calculate D2E/DX2 analytically ! ! R26 R(24,26) 1.1164 calculate D2E/DX2 analytically ! ! R27 R(24,27) 1.1219 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 115.9693 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 104.4479 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 109.1064 calculate D2E/DX2 analytically ! ! A4 A(7,1,20) 110.4068 calculate D2E/DX2 analytically ! ! A5 A(7,1,21) 110.4004 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 105.9083 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.6083 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 114.3651 calculate D2E/DX2 analytically ! ! A9 A(1,2,28) 102.9184 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 115.5627 calculate D2E/DX2 analytically ! ! A11 A(3,2,28) 110.6156 calculate D2E/DX2 analytically ! ! A12 A(6,2,28) 91.5109 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.4422 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 113.5542 calculate D2E/DX2 analytically ! ! A15 A(2,3,22) 104.9265 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 110.7549 calculate D2E/DX2 analytically ! ! A17 A(4,3,22) 108.4501 calculate D2E/DX2 analytically ! ! A18 A(5,3,22) 103.8497 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 107.4683 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 109.2038 calculate D2E/DX2 analytically ! ! A21 A(1,7,10) 113.2732 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.6657 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.6765 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.3256 calculate D2E/DX2 analytically ! ! A25 A(7,10,11) 113.3434 calculate D2E/DX2 analytically ! ! A26 A(7,10,18) 109.5207 calculate D2E/DX2 analytically ! ! A27 A(7,10,19) 109.3478 calculate D2E/DX2 analytically ! ! A28 A(11,10,18) 109.1975 calculate D2E/DX2 analytically ! ! A29 A(11,10,19) 109.0778 calculate D2E/DX2 analytically ! ! A30 A(18,10,19) 106.097 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 109.0627 calculate D2E/DX2 analytically ! ! A32 A(10,11,13) 109.232 calculate D2E/DX2 analytically ! ! A33 A(10,11,14) 113.225 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 106.1486 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 109.4701 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 109.457 calculate D2E/DX2 analytically ! ! A37 A(11,14,15) 111.5492 calculate D2E/DX2 analytically ! ! A38 A(11,14,16) 111.1562 calculate D2E/DX2 analytically ! ! A39 A(11,14,17) 111.1672 calculate D2E/DX2 analytically ! ! A40 A(15,14,16) 107.6574 calculate D2E/DX2 analytically ! ! A41 A(15,14,17) 107.6515 calculate D2E/DX2 analytically ! ! A42 A(16,14,17) 107.4656 calculate D2E/DX2 analytically ! ! A43 A(22,23,24) 103.1173 calculate D2E/DX2 analytically ! ! A44 A(23,24,25) 114.5545 calculate D2E/DX2 analytically ! ! A45 A(23,24,26) 113.8806 calculate D2E/DX2 analytically ! ! A46 A(23,24,27) 113.4958 calculate D2E/DX2 analytically ! ! A47 A(25,24,26) 105.0411 calculate D2E/DX2 analytically ! ! A48 A(25,24,27) 104.4795 calculate D2E/DX2 analytically ! ! A49 A(26,24,27) 104.31 calculate D2E/DX2 analytically ! ! A50 L(3,22,23,7,-1) 177.3937 calculate D2E/DX2 analytically ! ! A51 L(3,22,23,7,-2) 180.0601 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 179.9156 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) -39.6046 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,28) 58.0716 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) -58.3486 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,6) 82.1312 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,28) 179.8074 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) 54.5315 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,6) -164.9888 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,28) -67.3126 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -60.3767 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 54.9626 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) 177.0552 calculate D2E/DX2 analytically ! ! D13 D(20,1,7,8) -178.8866 calculate D2E/DX2 analytically ! ! D14 D(20,1,7,9) -63.5472 calculate D2E/DX2 analytically ! ! D15 D(20,1,7,10) 58.5454 calculate D2E/DX2 analytically ! ! D16 D(21,1,7,8) 64.3452 calculate D2E/DX2 analytically ! ! D17 D(21,1,7,9) 179.6845 calculate D2E/DX2 analytically ! ! D18 D(21,1,7,10) -58.2229 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 179.4907 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,5) -51.9903 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,22) 60.7442 calculate D2E/DX2 analytically ! ! D22 D(6,2,3,4) 39.4746 calculate D2E/DX2 analytically ! ! D23 D(6,2,3,5) 167.9937 calculate D2E/DX2 analytically ! ! D24 D(6,2,3,22) -79.2718 calculate D2E/DX2 analytically ! ! D25 D(28,2,3,4) -62.7159 calculate D2E/DX2 analytically ! ! D26 D(28,2,3,5) 65.8031 calculate D2E/DX2 analytically ! ! D27 D(28,2,3,22) 178.5376 calculate D2E/DX2 analytically ! ! D28 D(2,3,23,24) 54.2635 calculate D2E/DX2 analytically ! ! D29 D(4,3,23,24) -68.2525 calculate D2E/DX2 analytically ! ! D30 D(5,3,23,24) 173.2648 calculate D2E/DX2 analytically ! ! D31 D(1,7,10,11) 176.122 calculate D2E/DX2 analytically ! ! D32 D(1,7,10,18) -61.6708 calculate D2E/DX2 analytically ! ! D33 D(1,7,10,19) 54.1951 calculate D2E/DX2 analytically ! ! D34 D(8,7,10,11) 55.3524 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,18) 177.5596 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,19) -66.5745 calculate D2E/DX2 analytically ! ! D37 D(9,7,10,11) -61.8534 calculate D2E/DX2 analytically ! ! D38 D(9,7,10,18) 60.3539 calculate D2E/DX2 analytically ! ! D39 D(9,7,10,19) 176.2197 calculate D2E/DX2 analytically ! ! D40 D(7,10,11,12) -61.1193 calculate D2E/DX2 analytically ! ! D41 D(7,10,11,13) 54.4886 calculate D2E/DX2 analytically ! ! D42 D(7,10,11,14) 176.7377 calculate D2E/DX2 analytically ! ! D43 D(18,10,11,12) 176.4938 calculate D2E/DX2 analytically ! ! D44 D(18,10,11,13) -67.8983 calculate D2E/DX2 analytically ! ! D45 D(18,10,11,14) 54.3508 calculate D2E/DX2 analytically ! ! D46 D(19,10,11,12) 60.9581 calculate D2E/DX2 analytically ! ! D47 D(19,10,11,13) 176.566 calculate D2E/DX2 analytically ! ! D48 D(19,10,11,14) -61.1849 calculate D2E/DX2 analytically ! ! D49 D(10,11,14,15) 178.6495 calculate D2E/DX2 analytically ! ! D50 D(10,11,14,16) -61.1841 calculate D2E/DX2 analytically ! ! D51 D(10,11,14,17) 58.483 calculate D2E/DX2 analytically ! ! D52 D(12,11,14,15) 56.7341 calculate D2E/DX2 analytically ! ! D53 D(12,11,14,16) 176.9005 calculate D2E/DX2 analytically ! ! D54 D(12,11,14,17) -63.4324 calculate D2E/DX2 analytically ! ! D55 D(13,11,14,15) -59.2269 calculate D2E/DX2 analytically ! ! D56 D(13,11,14,16) 60.9395 calculate D2E/DX2 analytically ! ! D57 D(13,11,14,17) -179.3934 calculate D2E/DX2 analytically ! ! D58 D(22,23,24,25) 109.5229 calculate D2E/DX2 analytically ! ! D59 D(22,23,24,26) -129.5264 calculate D2E/DX2 analytically ! ! D60 D(22,23,24,27) -10.3687 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= 148 maximum allowed number of steps= 168. 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 1.509950 3 6 0 1.278653 0.000000 2.178650 4 1 0 1.218277 0.008849 3.270428 5 1 0 1.953592 -0.791734 1.833327 6 1 0 -0.764459 0.630625 1.958761 7 6 0 -1.371852 -0.002020 -0.668188 8 1 0 -1.892924 -0.912207 -0.347451 9 1 0 -1.959756 0.847965 -0.290325 10 6 0 -1.300852 0.070238 -2.193737 11 6 0 -2.670124 -0.026503 -2.869661 12 1 0 -3.127440 -0.993914 -2.617559 13 1 0 -3.334959 0.743894 -2.453021 14 6 0 -2.604330 0.125308 -4.388620 15 1 0 -3.595755 0.027953 -4.846355 16 1 0 -2.201989 1.106177 -4.671522 17 1 0 -1.955100 -0.638311 -4.835416 18 1 0 -0.814087 1.010178 -2.495125 19 1 0 -0.657046 -0.740357 -2.567602 20 1 0 0.560368 0.909036 -0.275135 21 1 0 0.602165 -0.845185 -0.359486 22 1 0 1.838360 1.055356 1.804232 23 8 0 2.435471 2.262599 1.327103 24 6 0 1.498572 3.215603 1.634007 25 1 0 1.795833 3.911429 2.458485 26 1 0 1.231464 3.879258 0.776991 27 1 0 0.517486 2.786780 1.968913 28 35 0 -1.217474 -1.960217 2.039223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509950 0.000000 3 C 2.526157 1.442953 0.000000 4 H 3.489982 2.140925 1.093481 0.000000 5 H 2.793645 2.132589 1.096190 1.801910 0.000000 6 H 2.195183 1.087896 2.149499 2.457299 3.070284 7 C 1.525928 2.574154 3.889688 4.713977 4.235541 8 H 2.129790 2.804500 4.155985 4.859729 4.423346 9 H 2.154989 2.792970 4.159589 4.845923 4.744766 10 C 2.551398 3.926123 5.077061 6.017215 5.248966 11 C 3.919849 5.129450 6.409290 7.267847 6.639460 12 H 4.197662 5.273052 6.588259 7.386419 6.757822 13 H 4.206262 5.232635 6.579603 7.350518 6.978518 14 C 5.104725 6.449136 7.630354 8.560777 7.767126 15 H 6.034683 7.302934 8.550517 9.437025 8.722689 16 H 5.281619 6.654545 7.762948 8.716474 7.948835 17 H 5.254627 6.670347 7.749950 8.728909 7.731336 18 H 2.812267 4.209967 5.219597 6.194737 5.444486 19 H 2.751803 4.195982 5.178993 6.177438 5.117250 20 H 1.102750 2.080117 2.713548 3.716745 3.046195 21 H 1.098258 2.138161 2.759368 3.779583 2.576363 22 H 2.783630 2.140081 1.251894 1.905101 1.850910 23 O 3.579396 3.329310 2.680058 3.215192 3.133276 24 C 3.905867 3.549818 3.268807 3.611053 4.038009 25 H 4.956656 4.407268 3.955384 4.027773 4.747152 26 H 4.143532 4.135502 4.124987 4.604070 4.843086 27 H 3.451167 2.871338 2.896465 3.146736 3.858309 28 Br 3.079468 2.367451 3.176876 3.365408 3.385765 6 7 8 9 10 6 H 0.000000 7 C 2.769481 0.000000 8 H 2.995392 1.096736 0.000000 9 H 2.556239 1.100403 1.762367 0.000000 10 C 4.224333 1.528908 2.173596 2.159164 0.000000 11 C 5.232307 2.555894 2.783892 2.814657 1.530078 12 H 5.400510 2.804637 2.585362 3.189361 2.156031 13 H 5.107261 2.756049 3.042296 2.565008 2.158387 14 C 6.627949 3.921329 4.232444 4.211143 2.553351 15 H 7.395205 4.733257 4.901395 4.909819 3.507813 16 H 6.800977 4.236025 4.781944 4.395479 2.832779 17 H 7.013463 4.255682 4.496745 4.781934 2.812215 18 H 4.470305 2.161792 3.077655 2.489983 1.100573 19 H 4.730654 2.159597 2.546762 3.066889 1.100603 20 H 2.612082 2.172093 3.056272 2.520910 2.801563 21 H 3.069193 2.168632 2.496017 3.071641 2.797132 22 H 2.641769 4.187645 4.735348 4.342334 5.177728 23 O 3.647175 4.858538 5.623035 4.892370 5.582371 24 C 3.450925 4.887999 5.698003 4.611810 5.690493 25 H 4.191479 5.926668 6.689370 5.571823 6.781399 26 H 3.991730 4.891842 5.829606 4.528994 5.454033 27 H 2.508484 4.278003 4.985792 3.872969 5.292788 28 Br 2.631379 3.344913 2.692725 3.723394 4.695493 11 12 13 14 15 11 C 0.000000 12 H 1.099353 0.000000 13 H 1.099595 1.757872 0.000000 14 C 1.527943 2.159388 2.159401 0.000000 15 H 2.183364 2.496209 2.511700 1.096323 0.000000 16 H 2.179178 3.079870 2.517264 1.097276 1.770796 17 H 2.179395 2.533717 3.080635 1.097379 1.770813 18 H 2.158671 3.063164 2.535248 2.751960 3.772364 19 H 2.157153 2.483875 3.063878 2.803105 3.797239 20 H 4.247691 4.765301 4.465874 5.248838 6.240651 21 H 4.204651 4.362449 4.733815 5.239979 6.206198 22 H 6.583474 6.957796 6.707044 7.678144 8.649594 23 O 6.994277 7.557196 7.063545 7.914360 8.915207 24 C 6.940627 7.562793 6.795305 7.915539 8.837894 25 H 7.990070 8.606232 7.776966 8.976580 9.874781 26 H 6.616300 7.366873 6.412153 7.449093 8.352043 27 H 6.441057 6.972436 6.210331 7.566200 8.424830 28 Br 5.472347 5.125167 5.654752 6.898547 7.551174 16 17 18 19 20 16 H 0.000000 17 H 1.769479 0.000000 18 H 2.583059 3.081621 0.000000 19 H 3.197345 2.615022 1.759058 0.000000 20 H 5.195931 5.433049 2.612989 3.075386 0.000000 21 H 5.501340 5.159103 3.163715 2.544086 1.756744 22 H 7.632981 7.832227 5.051929 5.344584 2.445085 23 O 7.669866 8.103643 5.170842 5.809486 2.813416 24 C 7.609437 8.284560 5.221305 6.160343 3.137723 25 H 8.642281 9.379266 6.306123 7.274426 4.244222 26 H 7.011766 7.877927 4.808601 6.007796 3.221732 27 H 7.369895 8.008984 4.985683 5.865167 2.926349 28 Br 7.443530 7.039332 5.435649 4.798435 4.092626 21 22 23 24 25 21 H 0.000000 22 H 3.133993 0.000000 23 O 3.982953 1.428855 0.000000 24 C 4.611676 2.193421 1.371199 0.000000 25 H 5.656075 2.930360 2.099477 1.119063 0.000000 26 H 4.899791 3.065610 2.089460 1.116361 1.773970 27 H 4.315064 2.183954 2.089343 1.121865 1.771634 28 Br 3.210637 4.299654 5.628791 5.859199 6.613019 26 27 28 26 H 0.000000 27 H 1.767471 0.000000 28 Br 6.456779 5.054602 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -0.027578 0.532690 -0.491098 2 6 0 1.282953 0.050329 0.083171 3 6 0 2.493507 0.423315 -0.607883 4 1 0 3.411884 0.054180 -0.143099 5 1 0 2.477568 0.186808 -1.678137 6 1 0 1.334651 0.079124 1.169456 7 6 0 -1.283744 0.115110 0.267935 8 1 0 -1.318338 -0.981079 0.269459 9 1 0 -1.193074 0.429449 1.318581 10 6 0 -2.568363 0.694939 -0.324612 11 6 0 -3.835817 0.202475 0.376942 12 1 0 -3.902092 -0.889985 0.273430 13 1 0 -3.754317 0.403143 1.454995 14 6 0 -5.112373 0.843772 -0.165049 15 1 0 -6.004275 0.454442 0.339785 16 1 0 -5.099095 1.932009 -0.025127 17 1 0 -5.227319 0.651198 -1.239267 18 1 0 -2.532048 1.793877 -0.276882 19 1 0 -2.625582 0.437629 -1.393183 20 1 0 0.065891 1.631384 -0.504972 21 1 0 -0.094974 0.223003 -1.542631 22 1 0 2.509509 1.674743 -0.577729 23 8 0 2.464171 3.102078 -0.529903 24 6 0 2.327613 3.364394 0.809025 25 1 0 3.232643 3.814326 1.289426 26 1 0 1.493096 4.065898 1.049307 27 1 0 2.108309 2.451760 1.423505 28 35 0 1.021343 -2.302591 0.095478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6187087 0.4390620 0.2689049 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 776.3107024080 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.48D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 13764492. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 504. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1384 504. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 169. Iteration 1 A^-1*A deviation from orthogonality is 4.39D-15 for 1303 356. Error on total polarization charges = 0.01247 SCF Done: E(RB3LYP) = -2962.69765207 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 NBasis= 201 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 201 NOA= 55 NOB= 55 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.19707373D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 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= 32.6130, EpsInf= 1.7657) 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=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=218439544. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.23D-15 1.15D-09 XBig12= 1.09D-01 1.60D-01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.23D-15 1.15D-09 XBig12= 8.17D-03 2.77D-02. 81 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 9.13D-05 1.35D-03. 81 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 2.25D-07 6.00D-05. 81 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 2.69D-10 1.74D-06. 42 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 1.52D-13 3.86D-08. 1 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 1.03D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.05D-16 Solved reduced A of dimension 448 with 87 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83417 -61.79626 -56.31566 -56.31381 -56.31372 Alpha occ. eigenvalues -- -19.02993 -10.22575 -10.17999 -10.17599 -10.17226 Alpha occ. eigenvalues -- -10.16962 -10.16717 -10.16636 -10.14201 -8.50651 Alpha occ. eigenvalues -- -6.45585 -6.44995 -6.44985 -2.57224 -2.57067 Alpha occ. eigenvalues -- -2.57059 -2.56590 -2.56590 -0.89051 -0.80572 Alpha occ. eigenvalues -- -0.77599 -0.72540 -0.67725 -0.66436 -0.60174 Alpha occ. eigenvalues -- -0.59573 -0.56741 -0.55185 -0.46943 -0.44328 Alpha occ. eigenvalues -- -0.42967 -0.42260 -0.41257 -0.39682 -0.38019 Alpha occ. eigenvalues -- -0.37643 -0.37195 -0.35261 -0.35143 -0.33580 Alpha occ. eigenvalues -- -0.33175 -0.31892 -0.31502 -0.30615 -0.30402 Alpha occ. eigenvalues -- -0.26191 -0.23576 -0.23296 -0.17373 -0.16473 Alpha virt. eigenvalues -- -0.01744 0.09824 0.10707 0.12393 0.13418 Alpha virt. eigenvalues -- 0.13849 0.15405 0.15637 0.17616 0.18025 Alpha virt. eigenvalues -- 0.18430 0.18750 0.19895 0.20213 0.20604 Alpha virt. eigenvalues -- 0.21042 0.21577 0.22719 0.23500 0.24162 Alpha virt. eigenvalues -- 0.24992 0.26773 0.29426 0.30149 0.30987 Alpha virt. eigenvalues -- 0.31799 0.35555 0.45502 0.45779 0.48917 Alpha virt. eigenvalues -- 0.50008 0.50497 0.51922 0.52638 0.54490 Alpha virt. eigenvalues -- 0.54752 0.54894 0.55927 0.57075 0.58973 Alpha virt. eigenvalues -- 0.59714 0.61062 0.61461 0.62983 0.64725 Alpha virt. eigenvalues -- 0.66626 0.68667 0.70578 0.74117 0.74751 Alpha virt. eigenvalues -- 0.76311 0.76641 0.80102 0.81364 0.82928 Alpha virt. eigenvalues -- 0.84924 0.85766 0.86816 0.87578 0.88224 Alpha virt. eigenvalues -- 0.88987 0.89513 0.90758 0.91700 0.92616 Alpha virt. eigenvalues -- 0.93572 0.95145 0.95533 0.95675 0.96572 Alpha virt. eigenvalues -- 0.97759 0.98465 0.99437 1.01063 1.02909 Alpha virt. eigenvalues -- 1.04889 1.08133 1.09560 1.12247 1.17074 Alpha virt. eigenvalues -- 1.19642 1.29250 1.36749 1.40066 1.42958 Alpha virt. eigenvalues -- 1.47064 1.47807 1.50403 1.54391 1.55784 Alpha virt. eigenvalues -- 1.57149 1.58671 1.59663 1.66818 1.68755 Alpha virt. eigenvalues -- 1.73337 1.75269 1.83337 1.85634 1.86473 Alpha virt. eigenvalues -- 1.88559 1.90863 1.92821 1.94887 1.96488 Alpha virt. eigenvalues -- 1.97714 1.98988 2.01212 2.04226 2.05952 Alpha virt. eigenvalues -- 2.11296 2.11530 2.17464 2.19004 2.20045 Alpha virt. eigenvalues -- 2.21864 2.22899 2.26518 2.27509 2.32076 Alpha virt. eigenvalues -- 2.35006 2.38540 2.41858 2.43732 2.47828 Alpha virt. eigenvalues -- 2.51273 2.51665 2.52613 2.58505 2.65561 Alpha virt. eigenvalues -- 2.66763 2.72539 2.83028 2.87091 2.88540 Alpha virt. eigenvalues -- 3.93472 4.13383 4.21087 4.25792 4.29677 Alpha virt. eigenvalues -- 4.36363 4.41531 4.49137 4.60054 8.69345 Alpha virt. eigenvalues -- 73.21671 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.083947 0.375015 -0.048868 0.004777 -0.007163 -0.047229 2 C 0.375015 4.928942 0.421638 -0.026646 -0.033550 0.368990 3 C -0.048868 0.421638 5.421350 0.357682 0.364433 -0.044832 4 H 0.004777 -0.026646 0.357682 0.588357 -0.036282 -0.005822 5 H -0.007163 -0.033550 0.364433 -0.036282 0.586345 0.005554 6 H -0.047229 0.368990 -0.044832 -0.005822 0.005554 0.570671 7 C 0.367252 -0.033281 0.004061 -0.000133 0.000014 -0.003884 8 H -0.039965 -0.005384 0.000108 0.000002 0.000016 0.000018 9 H -0.041641 -0.003393 0.000130 -0.000002 0.000005 0.005062 10 C -0.035647 0.003421 -0.000115 0.000001 -0.000001 0.000005 11 C 0.003221 -0.000099 0.000001 -0.000000 0.000000 -0.000001 12 H -0.000000 0.000001 0.000000 0.000000 0.000000 0.000001 13 H 0.000074 0.000002 0.000000 0.000000 -0.000000 -0.000001 14 C -0.000120 0.000001 -0.000000 0.000000 0.000000 0.000000 15 H 0.000001 -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 0.000002 0.000000 0.000000 0.000000 -0.000000 -0.000000 18 H -0.002360 -0.000039 -0.000004 0.000000 0.000001 0.000010 19 H -0.003755 0.000111 0.000001 0.000000 -0.000002 0.000009 20 H 0.336969 -0.041471 -0.004311 0.000233 0.000232 -0.001953 21 H 0.365405 -0.037624 -0.003222 -0.000138 0.004596 0.005530 22 H -0.001898 -0.018585 0.180800 -0.011993 -0.016072 -0.002020 23 O -0.003515 -0.006284 -0.101378 0.000347 0.000195 -0.000522 24 C -0.000628 -0.000825 0.006096 -0.000066 0.000180 -0.000255 25 H -0.000047 -0.000086 -0.000900 0.000207 -0.000016 -0.000120 26 H 0.000580 -0.000315 -0.001253 -0.000023 -0.000007 0.000006 27 H 0.000106 0.005716 0.015759 -0.000436 0.000135 0.005787 28 Br -0.034494 0.117210 -0.037045 -0.000664 -0.002515 -0.027630 7 8 9 10 11 12 1 C 0.367252 -0.039965 -0.041641 -0.035647 0.003221 -0.000000 2 C -0.033281 -0.005384 -0.003393 0.003421 -0.000099 0.000001 3 C 0.004061 0.000108 0.000130 -0.000115 0.000001 0.000000 4 H -0.000133 0.000002 -0.000002 0.000001 -0.000000 0.000000 5 H 0.000014 0.000016 0.000005 -0.000001 0.000000 0.000000 6 H -0.003884 0.000018 0.005062 0.000005 -0.000001 0.000001 7 C 5.025397 0.368397 0.369959 0.371732 -0.036039 -0.003066 8 H 0.368397 0.577731 -0.037115 -0.036342 -0.003177 0.005002 9 H 0.369959 -0.037115 0.617460 -0.038209 -0.003695 -0.000438 10 C 0.371732 -0.036342 -0.038209 4.987381 0.387728 -0.039456 11 C -0.036039 -0.003177 -0.003695 0.387728 4.952885 0.376332 12 H -0.003066 0.005002 -0.000438 -0.039456 0.376332 0.610882 13 H -0.003537 -0.000529 0.005122 -0.041450 0.377303 -0.039891 14 C 0.003597 0.000059 0.000005 -0.042722 0.370920 -0.038735 15 H -0.000129 0.000001 0.000002 0.004146 -0.027188 -0.002885 16 H 0.000022 0.000007 0.000005 -0.004543 -0.034583 0.005289 17 H 0.000049 0.000000 0.000006 -0.004515 -0.034922 -0.004348 18 H -0.037926 0.005422 -0.006158 0.371071 -0.041917 0.006093 19 H -0.041150 -0.004597 0.005977 0.373032 -0.039644 -0.006259 20 H -0.031976 0.005257 -0.004558 -0.002891 0.000058 0.000005 21 H -0.037557 -0.004966 0.005718 -0.004023 0.000004 0.000007 22 H 0.000029 -0.000010 -0.000012 -0.000002 0.000000 -0.000000 23 O 0.000054 -0.000000 -0.000004 0.000000 0.000000 0.000000 24 C 0.000004 0.000000 -0.000005 -0.000001 0.000000 -0.000000 25 H 0.000002 -0.000000 -0.000001 -0.000000 0.000000 0.000000 26 H -0.000033 0.000000 -0.000005 -0.000001 -0.000000 0.000000 27 H -0.000089 -0.000002 0.000158 0.000001 -0.000000 -0.000000 28 Br -0.020157 0.020761 0.000551 0.000619 0.000003 -0.000033 13 14 15 16 17 18 1 C 0.000074 -0.000120 0.000001 -0.000000 0.000002 -0.002360 2 C 0.000002 0.000001 -0.000000 0.000000 0.000000 -0.000039 3 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000004 4 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 5 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000001 6 H -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000010 7 C -0.003537 0.003597 -0.000129 0.000022 0.000049 -0.037926 8 H -0.000529 0.000059 0.000001 0.000007 0.000000 0.005422 9 H 0.005122 0.000005 0.000002 0.000005 0.000006 -0.006158 10 C -0.041450 -0.042722 0.004146 -0.004543 -0.004515 0.371071 11 C 0.377303 0.370920 -0.027188 -0.034583 -0.034922 -0.041917 12 H -0.039891 -0.038735 -0.002885 0.005289 -0.004348 0.006093 13 H 0.612659 -0.038967 -0.002566 -0.004760 0.005323 -0.004966 14 C -0.038967 5.074023 0.371244 0.377417 0.377209 -0.003111 15 H -0.002566 0.371244 0.578507 -0.031285 -0.031362 -0.000006 16 H -0.004760 0.377417 -0.031285 0.578125 -0.032823 0.005093 17 H 0.005323 0.377209 -0.031362 -0.032823 0.578905 -0.000413 18 H -0.004966 -0.003111 -0.000006 0.005093 -0.000413 0.620383 19 H 0.006045 -0.002822 -0.000059 -0.000373 0.004762 -0.041146 20 H 0.000001 0.000001 0.000000 -0.000001 0.000000 0.003906 21 H 0.000007 0.000000 0.000000 0.000000 -0.000001 -0.000366 22 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000001 23 O -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000002 24 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000002 25 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 26 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000008 27 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000002 28 Br 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 -0.000023 19 20 21 22 23 24 1 C -0.003755 0.336969 0.365405 -0.001898 -0.003515 -0.000628 2 C 0.000111 -0.041471 -0.037624 -0.018585 -0.006284 -0.000825 3 C 0.000001 -0.004311 -0.003222 0.180800 -0.101378 0.006096 4 H 0.000000 0.000233 -0.000138 -0.011993 0.000347 -0.000066 5 H -0.000002 0.000232 0.004596 -0.016072 0.000195 0.000180 6 H 0.000009 -0.001953 0.005530 -0.002020 -0.000522 -0.000255 7 C -0.041150 -0.031976 -0.037557 0.000029 0.000054 0.000004 8 H -0.004597 0.005257 -0.004966 -0.000010 -0.000000 0.000000 9 H 0.005977 -0.004558 0.005718 -0.000012 -0.000004 -0.000005 10 C 0.373032 -0.002891 -0.004023 -0.000002 0.000000 -0.000001 11 C -0.039644 0.000058 0.000004 0.000000 0.000000 0.000000 12 H -0.006259 0.000005 0.000007 -0.000000 0.000000 -0.000000 13 H 0.006045 0.000001 0.000007 0.000000 -0.000000 -0.000000 14 C -0.002822 0.000001 0.000000 0.000000 -0.000000 -0.000000 15 H -0.000059 0.000000 0.000000 0.000000 -0.000000 -0.000000 16 H -0.000373 -0.000001 0.000000 -0.000000 0.000000 0.000000 17 H 0.004762 0.000000 -0.000001 0.000000 0.000000 0.000000 18 H -0.041146 0.003906 -0.000366 -0.000001 -0.000002 -0.000002 19 H 0.617763 -0.000425 0.005259 0.000000 -0.000000 -0.000000 20 H -0.000425 0.594069 -0.033754 0.001624 0.016583 0.001436 21 H 0.005259 -0.033754 0.592341 -0.000256 -0.000129 -0.000008 22 H 0.000000 0.001624 -0.000256 0.474440 0.142530 -0.029320 23 O -0.000000 0.016583 -0.000129 0.142530 8.516706 0.301223 24 C -0.000000 0.001436 -0.000008 -0.029320 0.301223 4.837057 25 H 0.000000 0.000339 -0.000001 0.002534 -0.051890 0.346651 26 H -0.000000 -0.001329 -0.000003 0.005424 -0.050015 0.354929 27 H 0.000000 -0.002521 0.000086 -0.024091 -0.057217 0.329643 28 Br 0.000067 0.003074 -0.000899 0.001167 -0.000053 0.000004 25 26 27 28 1 C -0.000047 0.000580 0.000106 -0.034494 2 C -0.000086 -0.000315 0.005716 0.117210 3 C -0.000900 -0.001253 0.015759 -0.037045 4 H 0.000207 -0.000023 -0.000436 -0.000664 5 H -0.000016 -0.000007 0.000135 -0.002515 6 H -0.000120 0.000006 0.005787 -0.027630 7 C 0.000002 -0.000033 -0.000089 -0.020157 8 H -0.000000 0.000000 -0.000002 0.020761 9 H -0.000001 -0.000005 0.000158 0.000551 10 C -0.000000 -0.000001 0.000001 0.000619 11 C 0.000000 -0.000000 -0.000000 0.000003 12 H 0.000000 0.000000 -0.000000 -0.000033 13 H 0.000000 0.000000 -0.000000 0.000002 14 C -0.000000 0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 16 H 0.000000 -0.000000 0.000000 -0.000000 17 H 0.000000 0.000000 -0.000000 -0.000000 18 H -0.000000 0.000008 -0.000002 -0.000023 19 H 0.000000 -0.000000 0.000000 0.000067 20 H 0.000339 -0.001329 -0.002521 0.003074 21 H -0.000001 -0.000003 0.000086 -0.000899 22 H 0.002534 0.005424 -0.024091 0.001167 23 O -0.051890 -0.050015 -0.057217 -0.000053 24 C 0.346651 0.354929 0.329643 0.000004 25 H 0.791195 -0.075842 -0.063776 -0.000001 26 H -0.075842 0.768178 -0.061296 -0.000002 27 H -0.063776 -0.061296 0.799805 0.000198 28 Br -0.000001 -0.000002 0.000198 35.526302 Mulliken charges: 1 1 C -0.270020 2 C -0.013465 3 C -0.530131 4 H 0.130600 5 H 0.133904 6 H 0.172629 7 C -0.261612 8 H 0.149307 9 H 0.125077 10 C -0.249220 11 C -0.247190 12 H 0.131501 13 H 0.130129 14 C -0.447999 15 H 0.141578 16 H 0.142410 17 H 0.142129 18 H 0.126455 19 H 0.127204 20 H 0.161403 21 H 0.143995 22 H 0.295711 23 O -0.706630 24 C -0.146113 25 H 0.051751 26 H 0.060999 27 H 0.052035 28 Br -0.546439 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035379 2 C 0.159164 3 C 0.030084 7 C 0.012772 10 C 0.004439 11 C 0.014440 14 C -0.021882 23 O -0.706630 24 C 0.018673 28 Br -0.546439 APT charges: 1 1 C -0.707491 2 C -0.449866 3 C -0.967994 4 H 0.542351 5 H 0.378939 6 H 0.383019 7 C -0.622887 8 H 0.292816 9 H 0.330919 10 C -0.733480 11 C -0.645498 12 H 0.329331 13 H 0.341711 14 C -1.628843 15 H 0.801373 16 H 0.427682 17 H 0.400926 18 H 0.375862 19 H 0.343173 20 H 0.355632 21 H 0.358103 22 H 0.345993 23 O -0.690692 24 C -0.943466 25 H 0.531970 26 H 0.303433 27 H 0.056176 28 Br -0.509193 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006243 2 C -0.066847 3 C 0.299289 7 C 0.000848 10 C -0.014445 11 C 0.025544 14 C 0.001139 23 O -0.690692 24 C -0.051887 28 Br -0.509193 Electronic spatial extent (au): = 4027.0077 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.3870 Y= -2.7088 Z= 1.4386 Tot= 9.8754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.2006 YY= -126.5511 ZZ= -82.3573 XY= -16.1058 XZ= 3.9668 YZ= 5.6447 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8357 YY= -22.5147 ZZ= 21.6790 XY= -16.1058 XZ= 3.9668 YZ= 5.6447 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.0127 YYY= -131.1447 ZZZ= -1.3718 XYY= -83.4210 XXY= -75.5447 XXZ= 11.5306 XZZ= 5.0647 YZZ= -26.4835 YYZ= 13.5777 XYZ= 11.0114 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3377.2753 YYYY= -2138.2728 ZZZZ= -238.2844 XXXY= -191.8574 XXXZ= 11.5279 YYYX= -280.4450 YYYZ= 31.6723 ZZZX= -4.1846 ZZZY= -15.6151 XXYY= -1041.3480 XXZZ= -583.2639 YYZZ= -357.9040 XXYZ= 26.9893 YYXZ= 31.7995 ZZXY= -34.8534 N-N= 7.763107024080D+02 E-N=-8.611217231062D+03 KE= 2.943206658365D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.282 37.408 277.632 -6.669 -12.272 148.077 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 0.001658567 -0.000410314 0.001272048 2 6 0.000108361 0.000450906 0.000227255 3 6 0.000158115 0.000241201 -0.000699321 4 1 -0.000062995 -0.000211658 -0.000039081 5 1 0.000039462 -0.000050556 0.000199826 6 1 -0.000174582 -0.000075364 -0.000163478 7 6 -0.001073956 0.000107332 0.000951963 8 1 -0.001337150 0.001261783 -0.002413771 9 1 -0.000375428 -0.000221019 0.000015994 10 6 0.001593978 0.000284839 -0.000874536 11 6 -0.001654836 -0.000304923 0.000812060 12 1 -0.000262538 0.000174217 0.000273363 13 1 -0.000122790 -0.000042663 -0.000077073 14 6 -0.000012044 0.000144074 -0.002291117 15 1 -0.000030511 0.000031566 -0.000009462 16 1 0.000067437 -0.000024852 -0.000020336 17 1 -0.000062048 -0.000050960 -0.000030857 18 1 0.000267627 -0.000094488 -0.000005139 19 1 0.000085612 0.000152189 -0.000236237 20 1 0.000403969 0.000020292 0.000137851 21 1 0.000066640 0.000081219 -0.000164006 22 1 0.000094364 0.000444816 0.000312914 23 8 -0.000284731 -0.000382357 -0.000130422 24 6 0.000021517 0.000054693 0.000055760 25 1 -0.000014611 -0.000024329 0.000018483 26 1 0.000005553 0.000012665 0.000010493 27 1 0.000012578 -0.000003120 -0.000011552 28 35 0.000884441 -0.001565189 0.002878378 ------------------------------------------------------------------- Cartesian Forces: Max 0.002878378 RMS 0.000705610 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006692539 RMS 0.001261899 Search for a saddle point. Step number 1 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02887 0.00144 0.00186 0.00223 0.00261 Eigenvalues --- 0.00300 0.00322 0.00418 0.00805 0.01444 Eigenvalues --- 0.02891 0.03221 0.03306 0.03431 0.03571 Eigenvalues --- 0.03704 0.03949 0.03977 0.04036 0.04092 Eigenvalues --- 0.04102 0.04310 0.04717 0.04725 0.04992 Eigenvalues --- 0.05301 0.07043 0.07302 0.07525 0.07595 Eigenvalues --- 0.08092 0.09191 0.09497 0.09599 0.09648 Eigenvalues --- 0.10594 0.10759 0.11914 0.12061 0.12544 Eigenvalues --- 0.12695 0.13160 0.13635 0.13870 0.14022 Eigenvalues --- 0.16181 0.16517 0.18354 0.18704 0.18903 Eigenvalues --- 0.19795 0.20500 0.23096 0.24882 0.27008 Eigenvalues --- 0.27353 0.28402 0.28430 0.28808 0.29506 Eigenvalues --- 0.31022 0.32110 0.32288 0.32344 0.32455 Eigenvalues --- 0.32986 0.33201 0.33315 0.33513 0.33602 Eigenvalues --- 0.33761 0.34006 0.34451 0.34518 0.35719 Eigenvalues --- 0.36156 0.38709 0.42799 Eigenvectors required to have negative eigenvalues: R23 R7 R10 D20 R5 1 0.70136 -0.49051 -0.36486 -0.12149 0.11949 A50 D22 D26 A18 D2 1 -0.10581 0.10397 -0.08034 0.07957 -0.07803 RFO step: Lambda0=1.867757701D-07 Lambda=-1.27120572D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08956014 RMS(Int)= 0.00264194 Iteration 2 RMS(Cart)= 0.00368250 RMS(Int)= 0.00002267 Iteration 3 RMS(Cart)= 0.00000758 RMS(Int)= 0.00002233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85339 0.00266 0.00000 -0.00039 -0.00039 2.85300 R2 2.88359 0.00432 0.00000 0.00875 0.00875 2.89233 R3 2.08390 0.00019 0.00000 0.00099 0.00099 2.08489 R4 2.07541 0.00003 0.00000 -0.00066 -0.00066 2.07475 R5 2.72679 -0.00016 0.00000 -0.00008 -0.00008 2.72671 R6 2.05582 0.00001 0.00000 -0.00023 -0.00023 2.05560 R7 4.47383 0.00148 0.00000 0.00989 0.00989 4.48372 R8 2.06638 -0.00004 0.00000 -0.00009 -0.00009 2.06629 R9 2.07150 -0.00000 0.00000 0.00006 0.00006 2.07156 R10 2.36574 -0.00006 0.00000 0.00240 0.00240 2.36814 R11 2.07253 -0.00112 0.00000 -0.00014 -0.00014 2.07239 R12 2.07946 0.00004 0.00000 -0.00022 -0.00022 2.07924 R13 2.88922 0.00246 0.00000 0.00894 0.00894 2.89815 R14 2.89143 0.00245 0.00000 0.00736 0.00736 2.89879 R15 2.07978 0.00004 0.00000 -0.00029 -0.00029 2.07949 R16 2.07984 0.00002 0.00000 -0.00019 -0.00019 2.07965 R17 2.07748 0.00002 0.00000 -0.00004 -0.00004 2.07743 R18 2.07793 0.00001 0.00000 -0.00024 -0.00024 2.07769 R19 2.88739 0.00235 0.00000 0.00799 0.00799 2.89538 R20 2.07175 0.00003 0.00000 -0.00010 -0.00010 2.07165 R21 2.07355 0.00001 0.00000 -0.00016 -0.00016 2.07339 R22 2.07375 0.00001 0.00000 -0.00027 -0.00027 2.07348 R23 2.70015 -0.00037 0.00000 -0.00482 -0.00482 2.69533 R24 2.59119 0.00003 0.00000 0.00148 0.00148 2.59267 R25 2.11472 -0.00001 0.00000 -0.00036 -0.00036 2.11436 R26 2.10962 -0.00000 0.00000 -0.00098 -0.00098 2.10864 R27 2.12002 -0.00001 0.00000 -0.00044 -0.00044 2.11958 A1 2.02405 0.00669 0.00000 0.00850 0.00846 2.03250 A2 1.82296 -0.00245 0.00000 -0.00989 -0.00987 1.81309 A3 1.90427 -0.00197 0.00000 0.00456 0.00449 1.90876 A4 1.92696 -0.00251 0.00000 -0.00734 -0.00732 1.91964 A5 1.92685 -0.00114 0.00000 0.00355 0.00347 1.93032 A6 1.84845 0.00087 0.00000 -0.00084 -0.00081 1.84763 A7 2.05265 -0.00270 0.00000 -0.00668 -0.00668 2.04597 A8 1.99605 0.00042 0.00000 0.00190 0.00189 1.99794 A9 1.79626 0.00559 0.00000 0.00995 0.00994 1.80621 A10 2.01695 0.00129 0.00000 0.00196 0.00196 2.01891 A11 1.93061 -0.00351 0.00000 -0.00473 -0.00471 1.92590 A12 1.59717 -0.00019 0.00000 -0.00002 -0.00003 1.59714 A13 1.99739 -0.00007 0.00000 0.00005 0.00011 1.99750 A14 1.98190 0.00019 0.00000 0.00113 0.00106 1.98296 A15 1.83131 -0.00023 0.00000 -0.00781 -0.00781 1.82350 A16 1.93304 -0.00015 0.00000 -0.00182 -0.00181 1.93123 A17 1.89281 0.00011 0.00000 0.01048 0.01048 1.90330 A18 1.81252 0.00016 0.00000 -0.00185 -0.00185 1.81067 A19 1.87568 0.00266 0.00000 0.02222 0.02222 1.89790 A20 1.90597 -0.00002 0.00000 -0.00079 -0.00081 1.90515 A21 1.97699 -0.00122 0.00000 -0.00498 -0.00497 1.97202 A22 1.86167 -0.00042 0.00000 -0.00261 -0.00269 1.85898 A23 1.93167 -0.00139 0.00000 -0.01210 -0.01209 1.91958 A24 1.90809 0.00046 0.00000 -0.00132 -0.00135 1.90675 A25 1.97822 0.00022 0.00000 0.00098 0.00098 1.97920 A26 1.91150 0.00003 0.00000 -0.00029 -0.00030 1.91120 A27 1.90848 -0.00008 0.00000 -0.00074 -0.00074 1.90774 A28 1.90586 -0.00007 0.00000 0.00029 0.00029 1.90614 A29 1.90377 -0.00001 0.00000 0.00075 0.00075 1.90452 A30 1.85174 -0.00010 0.00000 -0.00112 -0.00112 1.85062 A31 1.90350 -0.00001 0.00000 0.00124 0.00124 1.90474 A32 1.90646 -0.00007 0.00000 -0.00036 -0.00036 1.90610 A33 1.97615 0.00026 0.00000 0.00038 0.00038 1.97653 A34 1.85264 -0.00009 0.00000 -0.00125 -0.00125 1.85139 A35 1.91061 -0.00006 0.00000 0.00014 0.00014 1.91075 A36 1.91039 -0.00005 0.00000 -0.00025 -0.00025 1.91013 A37 1.94690 -0.00001 0.00000 -0.00163 -0.00163 1.94527 A38 1.94004 0.00003 0.00000 -0.00037 -0.00037 1.93967 A39 1.94023 0.00002 0.00000 -0.00056 -0.00056 1.93968 A40 1.87898 -0.00000 0.00000 0.00094 0.00094 1.87992 A41 1.87887 -0.00002 0.00000 0.00072 0.00072 1.87959 A42 1.87563 -0.00002 0.00000 0.00106 0.00106 1.87669 A43 1.79974 0.00001 0.00000 0.00147 0.00147 1.80120 A44 1.99935 -0.00000 0.00000 -0.00019 -0.00019 1.99917 A45 1.98759 0.00002 0.00000 -0.00162 -0.00162 1.98597 A46 1.98088 -0.00002 0.00000 -0.00034 -0.00034 1.98054 A47 1.83331 0.00001 0.00000 0.00102 0.00102 1.83434 A48 1.82351 -0.00001 0.00000 0.00068 0.00068 1.82419 A49 1.82055 0.00000 0.00000 0.00076 0.00076 1.82132 A50 3.09610 -0.00042 0.00000 -0.02803 -0.02804 3.06807 A51 3.14264 0.00013 0.00000 0.01890 0.01892 3.16156 D1 3.14012 0.00149 0.00000 0.08366 0.08367 -3.05939 D2 -0.69123 0.00071 0.00000 0.08074 0.08075 -0.61048 D3 1.01354 0.00334 0.00000 0.08613 0.08616 1.09970 D4 -1.01837 0.00057 0.00000 0.07226 0.07226 -0.94612 D5 1.43346 -0.00022 0.00000 0.06933 0.06933 1.50279 D6 3.13823 0.00241 0.00000 0.07473 0.07474 -3.07022 D7 0.95175 -0.00047 0.00000 0.06846 0.06844 1.02019 D8 -2.87960 -0.00126 0.00000 0.06553 0.06551 -2.81409 D9 -1.17483 0.00138 0.00000 0.07092 0.07092 -1.10391 D10 -1.05377 -0.00139 0.00000 -0.01985 -0.01988 -1.07365 D11 0.95928 -0.00048 0.00000 -0.01145 -0.01145 0.94783 D12 3.09020 -0.00073 0.00000 -0.01711 -0.01711 3.07308 D13 -3.12216 -0.00090 0.00000 -0.00721 -0.00723 -3.12939 D14 -1.10911 0.00002 0.00000 0.00120 0.00121 -1.10790 D15 1.02181 -0.00023 0.00000 -0.00447 -0.00446 1.01735 D16 1.12304 0.00024 0.00000 -0.00389 -0.00390 1.11914 D17 3.13609 0.00116 0.00000 0.00451 0.00454 3.14062 D18 -1.01618 0.00090 0.00000 -0.00115 -0.00113 -1.01731 D19 3.13270 -0.00122 0.00000 0.00206 0.00207 3.13477 D20 -0.90740 -0.00132 0.00000 0.00056 0.00056 -0.90684 D21 1.06019 -0.00117 0.00000 -0.00567 -0.00569 1.05450 D22 0.68896 -0.00006 0.00000 0.00511 0.00511 0.69408 D23 2.93204 -0.00016 0.00000 0.00360 0.00361 2.93565 D24 -1.38355 -0.00001 0.00000 -0.00262 -0.00264 -1.38620 D25 -1.09460 0.00154 0.00000 0.00687 0.00689 -1.08771 D26 1.14848 0.00145 0.00000 0.00537 0.00538 1.15386 D27 3.11607 0.00159 0.00000 -0.00086 -0.00087 3.11520 D28 0.94708 0.00000 0.00000 0.03654 0.03640 0.98348 D29 -1.19123 0.00012 0.00000 0.03336 0.03342 -1.15781 D30 3.02404 0.00007 0.00000 0.02637 0.02644 3.05048 D31 3.07391 0.00082 0.00000 0.04255 0.04255 3.11646 D32 -1.07636 0.00090 0.00000 0.04339 0.04338 -1.03297 D33 0.94588 0.00075 0.00000 0.04146 0.04146 0.98734 D34 0.96608 -0.00076 0.00000 0.02609 0.02610 0.99218 D35 3.09900 -0.00068 0.00000 0.02692 0.02693 3.12593 D36 -1.16194 -0.00083 0.00000 0.02499 0.02500 -1.13694 D37 -1.07955 0.00030 0.00000 0.03718 0.03717 -1.04237 D38 1.05337 0.00038 0.00000 0.03801 0.03801 1.09138 D39 3.07561 0.00023 0.00000 0.03609 0.03608 3.11169 D40 -1.06673 0.00025 0.00000 0.03974 0.03974 -1.02699 D41 0.95101 0.00010 0.00000 0.03873 0.03873 0.98974 D42 3.08465 0.00017 0.00000 0.03841 0.03841 3.12306 D43 3.08040 0.00012 0.00000 0.03924 0.03924 3.11964 D44 -1.18505 -0.00003 0.00000 0.03823 0.03823 -1.14682 D45 0.94860 0.00003 0.00000 0.03790 0.03790 0.98650 D46 1.06392 0.00029 0.00000 0.04000 0.04000 1.10392 D47 3.08166 0.00014 0.00000 0.03899 0.03899 3.12065 D48 -1.06788 0.00020 0.00000 0.03867 0.03867 -1.02921 D49 3.11802 0.00005 0.00000 0.01402 0.01402 3.13204 D50 -1.06786 0.00006 0.00000 0.01387 0.01387 -1.05400 D51 1.02072 0.00007 0.00000 0.01458 0.01458 1.03531 D52 0.99020 -0.00007 0.00000 0.01207 0.01207 1.00227 D53 3.08750 -0.00005 0.00000 0.01191 0.01191 3.09941 D54 -1.10710 -0.00004 0.00000 0.01263 0.01263 -1.09447 D55 -1.03371 0.00010 0.00000 0.01364 0.01364 -1.02007 D56 1.06359 0.00012 0.00000 0.01348 0.01348 1.07708 D57 -3.13101 0.00013 0.00000 0.01420 0.01420 -3.11681 D58 1.91154 -0.00005 0.00000 -0.02935 -0.02935 1.88218 D59 -2.26066 -0.00003 0.00000 -0.02941 -0.02941 -2.29007 D60 -0.18097 -0.00002 0.00000 -0.02985 -0.02985 -0.21082 Item Value Threshold Converged? Maximum Force 0.006693 0.000450 NO RMS Force 0.001262 0.000300 NO Maximum Displacement 0.315228 0.001800 NO RMS Displacement 0.090713 0.001200 NO Predicted change in Energy=-6.908356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009677 -0.071185 0.026793 2 6 0 0.022923 -0.052732 1.536364 3 6 0 1.310705 0.006211 2.184546 4 1 0 1.267094 0.024242 3.276959 5 1 0 2.012191 -0.761713 1.838252 6 1 0 -0.759500 0.554268 1.986496 7 6 0 -1.365316 -0.021252 -0.643659 8 1 0 -1.937118 -0.906864 -0.341328 9 1 0 -1.919008 0.851937 -0.267370 10 6 0 -1.283481 0.052750 -2.173323 11 6 0 -2.656669 0.067878 -2.856840 12 1 0 -3.207341 -0.842226 -2.579348 13 1 0 -3.245462 0.910706 -2.467231 14 6 0 -2.571268 0.167891 -4.383354 15 1 0 -3.567152 0.166688 -4.841634 16 1 0 -2.063112 1.090172 -4.691579 17 1 0 -2.009476 -0.675403 -4.804275 18 1 0 -0.722278 0.952226 -2.468135 19 1 0 -0.703473 -0.803948 -2.548510 20 1 0 0.598678 0.818450 -0.253992 21 1 0 0.583068 -0.936105 -0.331735 22 1 0 1.817522 1.077662 1.777671 23 8 0 2.339790 2.283051 1.222129 24 6 0 1.393603 3.218282 1.557408 25 1 0 1.710531 3.934177 2.356735 26 1 0 1.072625 3.860128 0.702942 27 1 0 0.439958 2.770847 1.942664 28 35 0 -1.105621 -2.055341 2.124220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509741 0.000000 3 C 2.520826 1.442913 0.000000 4 H 3.486228 2.140925 1.093432 0.000000 5 H 2.787163 2.133302 1.096224 1.800769 0.000000 6 H 2.196192 1.087775 2.150661 2.460347 3.071816 7 C 1.530557 2.584705 3.893660 4.722595 4.256257 8 H 2.150322 2.845528 4.214511 4.921985 4.513168 9 H 2.158358 2.800532 4.142245 4.837209 4.742556 10 C 2.555020 3.934411 5.071783 6.017626 5.255239 11 C 3.929895 5.147329 6.415561 7.281573 6.673107 12 H 4.211374 5.291217 6.620216 7.420759 6.838507 13 H 4.216657 5.257312 6.573873 7.358309 6.998363 14 C 5.115450 6.466959 7.631066 8.569367 7.783357 15 H 6.045814 7.322270 8.554908 9.449962 8.752821 16 H 5.282825 6.666711 7.735548 8.701958 7.916834 17 H 5.270794 6.687455 7.767356 8.748243 7.765592 18 H 2.794243 4.195387 5.164824 6.150192 5.381438 19 H 2.770869 4.216417 5.207216 6.205250 5.159487 20 H 1.103274 2.072638 2.667055 3.680375 2.978661 21 H 1.097911 2.141005 2.783718 3.796424 2.604161 22 H 2.766537 2.134621 1.253164 1.913251 1.850639 23 O 3.521460 3.304920 2.677548 3.236544 3.123701 24 C 3.883121 3.546652 3.273771 3.629704 4.037559 25 H 4.936037 4.406413 3.952016 4.041168 4.734047 26 H 4.128227 4.136054 4.135760 4.623571 4.851095 27 H 3.454396 2.882984 2.908595 3.163596 3.868048 28 Br 3.095152 2.372684 3.176833 3.359055 3.387625 6 7 8 9 10 6 H 0.000000 7 C 2.759701 0.000000 8 H 2.990059 1.096663 0.000000 9 H 2.552053 1.100285 1.760448 0.000000 10 C 4.222578 1.533637 2.168941 2.162233 0.000000 11 C 5.224339 2.563923 2.792073 2.804326 1.533972 12 H 5.365542 2.795343 2.574175 3.142488 2.160341 13 H 5.112997 2.780091 3.087845 2.569499 2.161444 14 C 6.633760 3.933880 4.230274 4.223114 2.560448 15 H 7.393002 4.744090 4.905331 4.910177 3.513975 16 H 6.825195 4.255330 4.788393 4.432962 2.832964 17 H 7.013494 4.260701 4.469530 4.787949 2.824745 18 H 4.472526 2.165610 3.074957 2.507107 1.100418 19 H 4.734361 2.163124 2.530637 3.069704 1.100503 20 H 2.633292 2.171224 3.068322 2.517944 2.795112 21 H 3.065599 2.174961 2.520374 3.075975 2.802371 22 H 2.637915 4.147398 4.746138 4.265536 5.126111 23 O 3.630227 4.745397 5.559847 4.733292 5.443476 24 C 3.452092 4.790711 5.631672 4.461255 5.577251 25 H 4.202609 5.840259 6.634800 5.436882 6.674654 26 H 3.991605 4.777238 5.733521 4.352078 5.321679 27 H 2.520683 4.212351 4.938893 3.759147 5.224906 28 Br 2.636062 3.444723 2.844172 3.851437 4.790048 11 12 13 14 15 11 C 0.000000 12 H 1.099331 0.000000 13 H 1.099468 1.756927 0.000000 14 C 1.532169 2.163183 2.162831 0.000000 15 H 2.185898 2.503060 2.508951 1.096269 0.000000 16 H 2.182582 3.083008 2.525447 1.097191 1.771292 17 H 2.182620 2.532392 3.083046 1.097237 1.771120 18 H 2.162182 3.067240 2.523525 2.775250 3.787331 19 H 2.161046 2.504350 3.067303 2.792809 3.794892 20 H 4.235028 4.759297 4.436705 5.246277 6.231003 21 H 4.228478 4.407694 4.756963 5.252072 6.227332 22 H 6.520486 6.922343 6.609151 7.618884 8.581363 23 O 6.819793 7.415473 6.832990 7.746860 8.725834 24 C 6.768702 7.400618 6.560759 7.766450 8.652690 25 H 7.823175 8.447745 7.548106 8.828789 9.688366 26 H 6.400066 7.155673 6.115142 7.265052 8.118580 27 H 6.319048 6.841467 6.040664 7.474046 8.298510 28 Br 5.632474 5.292677 5.870075 7.031316 7.714899 16 17 18 19 20 16 H 0.000000 17 H 1.769980 0.000000 18 H 2.600109 3.124677 0.000000 19 H 3.166867 2.609720 1.758113 0.000000 20 H 5.181808 5.453360 2.581715 3.097191 0.000000 21 H 5.487832 5.176181 3.135909 2.566465 1.756347 22 H 7.543916 7.812884 4.949059 5.348992 2.383364 23 O 7.468631 7.999132 4.976485 5.745323 2.712095 24 C 7.451682 8.198337 5.081039 6.118384 3.110027 25 H 8.485722 9.293371 6.171707 7.234548 4.214245 26 H 6.826885 7.771732 4.661898 5.956515 3.223686 27 H 7.287195 7.962257 4.910531 5.852969 2.943186 28 Br 7.567441 7.122164 5.502921 4.854083 4.101123 21 22 23 24 25 21 H 0.000000 22 H 3.166817 0.000000 23 O 3.982905 1.426307 0.000000 24 C 4.635166 2.193280 1.371983 0.000000 25 H 5.676152 2.916580 2.099885 1.118871 0.000000 26 H 4.930931 3.074416 2.088645 1.115843 1.774103 27 H 4.351422 2.189014 2.089612 1.121633 1.771764 28 Br 3.183721 4.298904 5.613044 5.863318 6.622620 26 27 28 26 H 0.000000 27 H 1.767403 0.000000 28 Br 6.462009 5.070884 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -0.079086 0.466878 -0.511422 2 6 0 1.272458 0.153764 0.084069 3 6 0 2.431091 0.683277 -0.593561 4 1 0 3.384984 0.434892 -0.120288 5 1 0 2.458402 0.449897 -1.664306 6 1 0 1.305125 0.188708 1.170792 7 6 0 -1.299691 -0.007772 0.280688 8 1 0 -1.266708 -1.101272 0.357107 9 1 0 -1.236048 0.379598 1.308560 10 6 0 -2.628454 0.434086 -0.344767 11 6 0 -3.859031 -0.066246 0.422316 12 1 0 -3.838040 -1.164728 0.460074 13 1 0 -3.798630 0.275477 1.465584 14 6 0 -5.184018 0.398654 -0.190726 15 1 0 -6.042800 0.017183 0.373879 16 1 0 -5.251933 1.493680 -0.202281 17 1 0 -5.284533 0.050416 -1.226369 18 1 0 -2.659866 1.532519 -0.402902 19 1 0 -2.679626 0.073170 -1.383144 20 1 0 -0.085181 1.567327 -0.590084 21 1 0 -0.118191 0.092101 -1.542644 22 1 0 2.270922 1.925803 -0.563662 23 8 0 1.981869 3.322170 -0.532727 24 6 0 1.829984 3.581111 0.806011 25 1 0 2.668278 4.162985 1.264879 26 1 0 0.907137 4.158611 1.050862 27 1 0 1.753466 2.655157 1.434353 28 35 0 1.335965 -2.218040 0.095879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6149444 0.4356910 0.2672442 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 773.7814488273 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/524305/Gau-20685.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998549 0.002957 0.000444 -0.053776 Ang= 6.17 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= 14309568. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 504. Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 1596 251. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 504. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1534 254. Error on total polarization charges = 0.01249 SCF Done: E(RB3LYP) = -2962.69837079 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0066 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 -0.000088265 0.000102623 -0.000071808 2 6 0.000148215 -0.000076638 0.000024434 3 6 -0.000029686 0.000124384 0.000116380 4 1 -0.000028377 -0.000027219 -0.000000078 5 1 0.000016313 -0.000027491 -0.000002634 6 1 -0.000140599 -0.000141470 0.000042472 7 6 0.000009586 0.000143254 -0.000198110 8 1 -0.000113316 0.000222972 -0.000341438 9 1 -0.000089214 -0.000040714 0.000008440 10 6 0.000087438 0.000077466 -0.000029079 11 6 -0.000037071 0.000030136 0.000020289 12 1 -0.000022585 0.000037067 0.000059153 13 1 0.000004422 0.000025559 -0.000057246 14 6 -0.000007669 -0.000055071 -0.000036627 15 1 -0.000004034 0.000030870 -0.000001040 16 1 0.000020046 -0.000014835 -0.000002055 17 1 -0.000017138 -0.000014926 -0.000001745 18 1 0.000033717 -0.000010847 0.000028763 19 1 -0.000021372 0.000008751 -0.000060064 20 1 0.000223596 -0.000095045 -0.000001056 21 1 -0.000087092 -0.000052950 -0.000036711 22 1 -0.000067195 0.000117036 -0.000241023 23 8 0.000003000 0.000073865 0.000211739 24 6 -0.000020525 -0.000098443 -0.000044885 25 1 0.000001683 -0.000015505 -0.000011044 26 1 0.000031762 0.000004365 -0.000011815 27 1 -0.000008860 -0.000020161 -0.000042423 28 35 0.000203223 -0.000307032 0.000679211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679211 RMS 0.000120720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001215258 RMS 0.000235624 Search for a saddle point. Step number 2 out of a maximum of 148 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 --- -0.02888 0.00126 0.00207 0.00250 0.00261 Eigenvalues --- 0.00307 0.00320 0.00446 0.00808 0.01445 Eigenvalues --- 0.02894 0.03219 0.03299 0.03427 0.03563 Eigenvalues --- 0.03694 0.03949 0.03977 0.04037 0.04091 Eigenvalues --- 0.04103 0.04314 0.04717 0.04725 0.04984 Eigenvalues --- 0.05301 0.07041 0.07301 0.07525 0.07589 Eigenvalues --- 0.08091 0.09171 0.09497 0.09599 0.09649 Eigenvalues --- 0.10592 0.10758 0.11899 0.12051 0.12544 Eigenvalues --- 0.12695 0.13149 0.13635 0.13870 0.14022 Eigenvalues --- 0.16181 0.16517 0.18350 0.18703 0.18902 Eigenvalues --- 0.19787 0.20488 0.23079 0.24781 0.27008 Eigenvalues --- 0.27353 0.28402 0.28429 0.28809 0.29504 Eigenvalues --- 0.31019 0.32110 0.32286 0.32342 0.32453 Eigenvalues --- 0.32980 0.33196 0.33315 0.33513 0.33602 Eigenvalues --- 0.33760 0.34003 0.34451 0.34518 0.35719 Eigenvalues --- 0.35967 0.38689 0.42799 Eigenvectors required to have negative eigenvalues: R23 R7 R10 D20 R5 1 -0.70133 0.49062 0.36486 0.12158 -0.11949 A50 D22 D26 D2 A18 1 0.10519 -0.10395 0.08050 0.08007 -0.07908 RFO step: Lambda0=2.297576198D-07 Lambda=-2.19085732D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08749981 RMS(Int)= 0.00311541 Iteration 2 RMS(Cart)= 0.00395920 RMS(Int)= 0.00000776 Iteration 3 RMS(Cart)= 0.00001020 RMS(Int)= 0.00000599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85300 0.00070 0.00000 0.00146 0.00146 2.85446 R2 2.89233 0.00044 0.00000 0.00101 0.00101 2.89335 R3 2.08489 0.00004 0.00000 -0.00008 -0.00008 2.08480 R4 2.07475 0.00001 0.00000 -0.00051 -0.00051 2.07424 R5 2.72671 -0.00009 0.00000 0.00113 0.00113 2.72784 R6 2.05560 0.00004 0.00000 -0.00053 -0.00053 2.05506 R7 4.48372 0.00033 0.00000 0.01134 0.01134 4.49506 R8 2.06629 -0.00000 0.00000 -0.00001 -0.00001 2.06628 R9 2.07156 0.00003 0.00000 0.00037 0.00037 2.07193 R10 2.36814 0.00007 0.00000 -0.01251 -0.01251 2.35563 R11 2.07239 -0.00021 0.00000 0.00034 0.00034 2.07274 R12 2.07924 0.00001 0.00000 0.00001 0.00001 2.07925 R13 2.89815 0.00007 0.00000 -0.00004 -0.00004 2.89812 R14 2.89879 0.00008 0.00000 0.00028 0.00028 2.89906 R15 2.07949 0.00000 0.00000 -0.00005 -0.00005 2.07943 R16 2.07965 0.00000 0.00000 -0.00004 -0.00004 2.07961 R17 2.07743 -0.00000 0.00000 0.00007 0.00007 2.07751 R18 2.07769 -0.00000 0.00000 -0.00007 -0.00007 2.07762 R19 2.89538 0.00003 0.00000 0.00007 0.00007 2.89545 R20 2.07165 0.00001 0.00000 0.00001 0.00001 2.07166 R21 2.07339 -0.00000 0.00000 0.00002 0.00002 2.07341 R22 2.07348 0.00000 0.00000 -0.00009 -0.00009 2.07339 R23 2.69533 -0.00008 0.00000 0.02037 0.02037 2.71570 R24 2.59267 -0.00012 0.00000 -0.00273 -0.00273 2.58995 R25 2.11436 -0.00002 0.00000 0.00021 0.00021 2.11457 R26 2.10864 0.00000 0.00000 0.00077 0.00077 2.10941 R27 2.11958 0.00000 0.00000 0.00151 0.00151 2.12109 A1 2.03250 0.00107 0.00000 -0.00679 -0.00679 2.02572 A2 1.81309 -0.00039 0.00000 0.00575 0.00575 1.81884 A3 1.90876 -0.00031 0.00000 0.00099 0.00098 1.90974 A4 1.91964 -0.00043 0.00000 -0.00120 -0.00119 1.91846 A5 1.93032 -0.00015 0.00000 0.00153 0.00153 1.93185 A6 1.84763 0.00012 0.00000 0.00051 0.00050 1.84814 A7 2.04597 -0.00038 0.00000 0.00337 0.00334 2.04932 A8 1.99794 0.00003 0.00000 0.00354 0.00351 2.00145 A9 1.80621 0.00122 0.00000 -0.00299 -0.00298 1.80323 A10 2.01891 0.00014 0.00000 0.00197 0.00193 2.02084 A11 1.92590 -0.00078 0.00000 -0.00492 -0.00491 1.92099 A12 1.59714 -0.00008 0.00000 -0.00512 -0.00511 1.59203 A13 1.99750 -0.00009 0.00000 -0.00233 -0.00234 1.99516 A14 1.98296 0.00010 0.00000 -0.00137 -0.00138 1.98158 A15 1.82350 -0.00012 0.00000 0.00693 0.00693 1.83043 A16 1.93123 0.00000 0.00000 -0.00123 -0.00124 1.92999 A17 1.90330 0.00007 0.00000 -0.00144 -0.00143 1.90186 A18 1.81067 0.00005 0.00000 0.00020 0.00020 1.81087 A19 1.89790 0.00035 0.00000 0.00225 0.00225 1.90015 A20 1.90515 -0.00005 0.00000 -0.00149 -0.00149 1.90366 A21 1.97202 -0.00007 0.00000 0.00262 0.00262 1.97464 A22 1.85898 -0.00005 0.00000 -0.00004 -0.00004 1.85894 A23 1.91958 -0.00020 0.00000 -0.00306 -0.00306 1.91652 A24 1.90675 0.00002 0.00000 -0.00042 -0.00042 1.90633 A25 1.97920 -0.00012 0.00000 -0.00151 -0.00151 1.97769 A26 1.91120 0.00006 0.00000 0.00035 0.00035 1.91155 A27 1.90774 0.00003 0.00000 0.00020 0.00021 1.90794 A28 1.90614 0.00002 0.00000 0.00008 0.00008 1.90622 A29 1.90452 0.00005 0.00000 0.00061 0.00061 1.90513 A30 1.85062 -0.00003 0.00000 0.00039 0.00039 1.85102 A31 1.90474 -0.00001 0.00000 0.00006 0.00006 1.90480 A32 1.90610 -0.00002 0.00000 -0.00053 -0.00053 1.90557 A33 1.97653 0.00005 0.00000 0.00075 0.00075 1.97728 A34 1.85139 0.00000 0.00000 -0.00011 -0.00011 1.85128 A35 1.91075 -0.00002 0.00000 -0.00006 -0.00006 1.91069 A36 1.91013 -0.00001 0.00000 -0.00016 -0.00016 1.90997 A37 1.94527 -0.00000 0.00000 -0.00040 -0.00040 1.94488 A38 1.93967 0.00000 0.00000 0.00009 0.00009 1.93977 A39 1.93968 0.00000 0.00000 0.00010 0.00010 1.93978 A40 1.87992 -0.00000 0.00000 -0.00017 -0.00017 1.87975 A41 1.87959 0.00000 0.00000 0.00019 0.00019 1.87978 A42 1.87669 0.00000 0.00000 0.00020 0.00020 1.87688 A43 1.80120 -0.00011 0.00000 -0.00442 -0.00442 1.79679 A44 1.99917 0.00001 0.00000 0.00121 0.00120 2.00037 A45 1.98597 -0.00004 0.00000 0.00110 0.00110 1.98707 A46 1.98054 -0.00002 0.00000 -0.00007 -0.00007 1.98047 A47 1.83434 0.00001 0.00000 0.00018 0.00018 1.83451 A48 1.82419 0.00004 0.00000 -0.00118 -0.00118 1.82301 A49 1.82132 0.00001 0.00000 -0.00161 -0.00161 1.81971 A50 3.06807 0.00025 0.00000 0.00787 0.00787 3.07593 A51 3.16156 -0.00018 0.00000 0.00024 0.00024 3.16181 D1 -3.05939 0.00044 0.00000 0.06197 0.06197 -2.99742 D2 -0.61048 0.00022 0.00000 0.07469 0.07470 -0.53578 D3 1.09970 0.00075 0.00000 0.06847 0.06847 1.16817 D4 -0.94612 0.00024 0.00000 0.06067 0.06065 -0.88547 D5 1.50279 0.00002 0.00000 0.07338 0.07339 1.57617 D6 -3.07022 0.00055 0.00000 0.06716 0.06715 -3.00307 D7 1.02019 0.00006 0.00000 0.06444 0.06443 1.08462 D8 -2.81409 -0.00016 0.00000 0.07716 0.07717 -2.73692 D9 -1.10391 0.00036 0.00000 0.07093 0.07093 -1.03298 D10 -1.07365 -0.00023 0.00000 0.01342 0.01342 -1.06023 D11 0.94783 -0.00012 0.00000 0.01379 0.01380 0.96163 D12 3.07308 -0.00018 0.00000 0.01395 0.01395 3.08704 D13 -3.12939 -0.00012 0.00000 0.01139 0.01139 -3.11800 D14 -1.10790 -0.00001 0.00000 0.01176 0.01176 -1.09614 D15 1.01735 -0.00006 0.00000 0.01192 0.01192 1.02927 D16 1.11914 0.00009 0.00000 0.01058 0.01058 1.12972 D17 3.14062 0.00019 0.00000 0.01095 0.01095 -3.13161 D18 -1.01731 0.00014 0.00000 0.01111 0.01111 -1.00620 D19 3.13477 -0.00035 0.00000 0.01186 0.01186 -3.13655 D20 -0.90684 -0.00033 0.00000 0.00668 0.00668 -0.90016 D21 1.05450 -0.00030 0.00000 0.01030 0.01031 1.06481 D22 0.69408 -0.00008 0.00000 -0.00163 -0.00164 0.69244 D23 2.93565 -0.00006 0.00000 -0.00682 -0.00682 2.92883 D24 -1.38620 -0.00003 0.00000 -0.00319 -0.00319 -1.38939 D25 -1.08771 0.00039 0.00000 0.00641 0.00641 -1.08130 D26 1.15386 0.00040 0.00000 0.00123 0.00123 1.15509 D27 3.11520 0.00043 0.00000 0.00486 0.00486 3.12006 D28 0.98348 -0.00022 0.00000 -0.10809 -0.10809 0.87539 D29 -1.15781 -0.00007 0.00000 -0.10934 -0.10935 -1.26717 D30 3.05048 -0.00008 0.00000 -0.10553 -0.10552 2.94497 D31 3.11646 0.00017 0.00000 0.02898 0.02898 -3.13774 D32 -1.03297 0.00015 0.00000 0.02830 0.02830 -1.00468 D33 0.98734 0.00017 0.00000 0.02908 0.02908 1.01642 D34 0.99218 -0.00008 0.00000 0.02650 0.02650 1.01868 D35 3.12593 -0.00010 0.00000 0.02581 0.02582 -3.13144 D36 -1.13694 -0.00008 0.00000 0.02660 0.02660 -1.11034 D37 -1.04237 0.00008 0.00000 0.02854 0.02854 -1.01383 D38 1.09138 0.00006 0.00000 0.02786 0.02786 1.11924 D39 3.11169 0.00008 0.00000 0.02864 0.02864 3.14033 D40 -1.02699 0.00006 0.00000 0.02687 0.02687 -1.00013 D41 0.98974 0.00005 0.00000 0.02647 0.02647 1.01621 D42 3.12306 0.00005 0.00000 0.02639 0.02639 -3.13374 D43 3.11964 0.00006 0.00000 0.02739 0.02739 -3.13615 D44 -1.14682 0.00004 0.00000 0.02700 0.02700 -1.11982 D45 0.98650 0.00005 0.00000 0.02692 0.02692 1.01342 D46 1.10392 0.00005 0.00000 0.02655 0.02655 1.13047 D47 3.12065 0.00004 0.00000 0.02615 0.02615 -3.13638 D48 -1.02921 0.00004 0.00000 0.02607 0.02607 -1.00314 D49 3.13204 0.00002 0.00000 0.01085 0.01085 -3.14030 D50 -1.05400 0.00002 0.00000 0.01042 0.01042 -1.04357 D51 1.03531 0.00002 0.00000 0.01081 0.01081 1.04611 D52 1.00227 0.00001 0.00000 0.01029 0.01029 1.01256 D53 3.09941 0.00000 0.00000 0.00987 0.00987 3.10928 D54 -1.09447 0.00001 0.00000 0.01025 0.01025 -1.08422 D55 -1.02007 0.00002 0.00000 0.01056 0.01056 -1.00951 D56 1.07708 0.00002 0.00000 0.01014 0.01014 1.08721 D57 -3.11681 0.00002 0.00000 0.01052 0.01052 -3.10629 D58 1.88218 -0.00002 0.00000 0.00406 0.00406 1.88624 D59 -2.29007 -0.00004 0.00000 0.00612 0.00612 -2.28394 D60 -0.21082 -0.00007 0.00000 0.00476 0.00476 -0.20606 Item Value Threshold Converged? Maximum Force 0.001215 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.433967 0.001800 NO RMS Displacement 0.087982 0.001200 NO Predicted change in Energy=-1.198133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040397 -0.105811 0.033269 2 6 0 0.051883 -0.085073 1.543600 3 6 0 1.335662 0.005608 2.197363 4 1 0 1.285227 0.011820 3.289608 5 1 0 2.058105 -0.742027 1.849145 6 1 0 -0.751118 0.492269 1.995822 7 6 0 -1.335614 -0.004491 -0.630488 8 1 0 -1.945796 -0.859360 -0.314344 9 1 0 -1.846779 0.897656 -0.262414 10 6 0 -1.263950 0.044930 -2.161634 11 6 0 -2.640324 0.151891 -2.830720 12 1 0 -3.262016 -0.697706 -2.514025 13 1 0 -3.150237 1.054918 -2.465646 14 6 0 -2.568784 0.190197 -4.360777 15 1 0 -3.567256 0.268010 -4.806672 16 1 0 -1.980497 1.048788 -4.708041 17 1 0 -2.095904 -0.716830 -4.757655 18 1 0 -0.642405 0.897788 -2.473356 19 1 0 -0.751746 -0.856184 -2.531367 20 1 0 0.661047 0.759787 -0.254223 21 1 0 0.578666 -0.993336 -0.323638 22 1 0 1.817463 1.087275 1.807829 23 8 0 2.325991 2.320593 1.273461 24 6 0 1.293889 3.196626 1.487260 25 1 0 1.480886 3.949156 2.294017 26 1 0 1.017768 3.797012 0.587644 27 1 0 0.336501 2.694459 1.789075 28 35 0 -1.018968 -2.127168 2.127772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510516 0.000000 3 C 2.524565 1.443509 0.000000 4 H 3.488148 2.139875 1.093426 0.000000 5 H 2.788067 2.133042 1.096420 1.800155 0.000000 6 H 2.199047 1.087492 2.152233 2.459961 3.071926 7 C 1.531093 2.580368 3.890059 4.715530 4.267302 8 H 2.152588 2.835877 4.221944 4.918021 4.552546 9 H 2.157732 2.798635 4.119973 4.817781 4.732373 10 C 2.557664 3.934091 5.075469 6.017926 5.267038 11 C 3.931299 5.141868 6.411823 7.272412 6.691446 12 H 4.212479 5.274615 6.620458 7.406955 6.880617 13 H 4.215687 5.256159 6.554998 7.340595 6.998089 14 C 5.118895 6.465705 7.634656 8.568174 7.800017 15 H 6.048135 7.317704 8.553594 9.442561 8.772956 16 H 5.281774 6.670774 7.731090 8.700727 7.906580 17 H 5.281106 6.687146 7.789085 8.759076 7.804244 18 H 2.785067 4.193326 5.150180 6.141046 5.354041 19 H 2.787097 4.224428 5.240310 6.227876 5.205495 20 H 1.103230 2.077748 2.652201 3.675295 2.937920 21 H 1.097642 2.142199 2.815382 3.816426 2.640621 22 H 2.780374 2.135764 1.246545 1.906711 1.845524 23 O 3.556607 3.321411 2.682071 3.237046 3.127749 24 C 3.819872 3.509316 3.269341 3.659443 4.028396 25 H 4.860940 4.345132 3.947404 4.065968 4.747450 26 H 4.061356 4.113073 4.131223 4.658307 4.824579 27 H 3.318440 2.804829 2.897403 3.216867 3.844082 28 Br 3.097593 2.378683 3.177713 3.351782 3.385945 6 7 8 9 10 6 H 0.000000 7 C 2.736039 0.000000 8 H 2.931045 1.096845 0.000000 9 H 2.542526 1.100290 1.760569 0.000000 10 C 4.212784 1.533618 2.166826 2.161913 0.000000 11 C 5.194272 2.562761 2.799490 2.789637 1.534119 12 H 5.297109 2.781956 2.568494 3.101262 2.160544 13 H 5.096768 2.789804 3.121416 2.564755 2.161152 14 C 6.618271 3.933658 4.226500 4.221181 2.561235 15 H 7.365789 4.742889 4.907251 4.899671 3.514429 16 H 6.838338 4.260483 4.790283 4.450205 2.829375 17 H 6.991411 4.256639 4.448130 4.782868 2.830504 18 H 4.488855 2.165828 3.073717 2.517694 1.100390 19 H 4.723745 2.163244 2.518126 3.069723 1.100482 20 H 2.669921 2.170795 3.069345 2.511626 2.802650 21 H 3.058634 2.176336 2.528032 3.076098 2.802046 22 H 2.643290 4.132703 4.738684 4.212900 5.132078 23 O 3.651462 4.736918 5.557103 4.668583 5.464998 24 C 3.428445 4.652558 5.494757 4.267366 5.458036 25 H 4.125630 5.667162 6.455038 5.188481 6.529159 26 H 4.004154 4.633970 5.592683 4.163472 5.181012 27 H 2.464812 3.991815 4.718356 3.493397 5.018919 28 Br 2.636401 3.494857 2.903494 3.943072 4.814253 11 12 13 14 15 11 C 0.000000 12 H 1.099368 0.000000 13 H 1.099431 1.756851 0.000000 14 C 1.532207 2.163200 2.162718 0.000000 15 H 2.185652 2.506394 2.504702 1.096277 0.000000 16 H 2.182689 3.083219 2.529163 1.097202 1.771198 17 H 2.182693 2.528647 3.082858 1.097191 1.771211 18 H 2.162349 3.067510 2.512761 2.788186 3.794172 19 H 2.161609 2.515327 3.067472 2.782675 3.790504 20 H 4.231657 4.756197 4.416262 5.255476 6.232590 21 H 4.237794 4.431256 4.763220 5.254112 6.235163 22 H 6.500995 6.904034 6.552990 7.622048 8.568431 23 O 6.797930 7.394660 6.750698 7.761575 8.712719 24 C 6.587366 7.206412 6.321601 7.626165 8.474733 25 H 7.593847 8.197908 7.244190 8.649617 9.458031 26 H 6.193041 6.938255 5.849267 7.096432 7.910433 27 H 6.055464 6.555362 5.740042 7.247944 8.039332 28 Br 5.692939 5.349851 5.980591 7.062109 7.766413 16 17 18 19 20 16 H 0.000000 17 H 1.770081 0.000000 18 H 2.609044 3.152408 0.000000 19 H 3.142715 2.604331 1.758334 0.000000 20 H 5.186306 5.482889 2.577320 3.129334 0.000000 21 H 5.471982 5.185585 3.112660 2.581255 1.756430 22 H 7.542052 7.853332 4.941194 5.404303 2.386756 23 O 7.479419 8.071769 4.987423 5.834475 2.746266 24 C 7.329159 8.112016 4.971958 6.062941 3.061281 25 H 8.331994 9.181009 6.045415 7.166607 4.163861 26 H 6.677321 7.657803 4.531158 5.874661 3.171865 27 H 7.091491 7.772591 4.728065 5.697155 2.832553 28 Br 7.598657 7.110412 5.519288 4.836775 4.102543 21 22 23 24 25 21 H 0.000000 22 H 3.225943 0.000000 23 O 4.072591 1.437088 0.000000 24 C 4.620246 2.196874 1.370540 0.000000 25 H 5.665186 2.922332 2.099513 1.118984 0.000000 26 H 4.895986 3.077506 2.088446 1.116251 1.774636 27 H 4.256998 2.185553 2.088948 1.122433 1.771679 28 Br 3.138060 4.298878 5.630380 5.839722 6.572565 26 27 28 26 H 0.000000 27 H 1.767254 0.000000 28 Br 6.451063 5.019971 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -0.091656 0.436540 -0.533901 2 6 0 1.265218 0.203630 0.087634 3 6 0 2.407320 0.793322 -0.569317 4 1 0 3.363459 0.588851 -0.079860 5 1 0 2.464807 0.561582 -1.639423 6 1 0 1.277645 0.232561 1.174670 7 6 0 -1.296709 -0.031506 0.286480 8 1 0 -1.220481 -1.114495 0.442665 9 1 0 -1.254715 0.431910 1.283536 10 6 0 -2.640745 0.305459 -0.370791 11 6 0 -3.851131 -0.157018 0.450551 12 1 0 -3.779827 -1.241163 0.618353 13 1 0 -3.811339 0.308269 1.445876 14 6 0 -5.193461 0.170168 -0.211838 15 1 0 -6.036155 -0.171842 0.400304 16 1 0 -5.307435 1.251007 -0.362330 17 1 0 -5.277700 -0.311121 -1.194229 18 1 0 -2.707889 1.391487 -0.534782 19 1 0 -2.683844 -0.156284 -1.368788 20 1 0 -0.138382 1.528949 -0.680788 21 1 0 -0.112796 -0.003079 -1.539439 22 1 0 2.193030 2.021028 -0.543014 23 8 0 1.849964 3.416363 -0.519151 24 6 0 1.527226 3.630818 0.795470 25 1 0 2.278890 4.230175 1.368091 26 1 0 0.557679 4.164517 0.940943 27 1 0 1.413499 2.684360 1.388039 28 35 0 1.463585 -2.166745 0.097933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6174181 0.4341140 0.2672194 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 773.3838682715 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.50D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/524305/Gau-20685.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999711 0.002354 0.002327 -0.023826 Ang= 2.76 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= 14257200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2176. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1717 1165. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2176. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1852 891. Error on total polarization charges = 0.01255 SCF Done: E(RB3LYP) = -2962.69843081 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0066 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 0.000028186 0.000338340 -0.000081623 2 6 0.000066858 -0.000174594 0.000084110 3 6 -0.000061013 -0.000043192 -0.000044240 4 1 0.000007919 0.000014964 0.000049484 5 1 -0.000008815 0.000055776 -0.000011835 6 1 0.000010941 -0.000032516 -0.000012997 7 6 0.000036412 0.000010556 -0.000057815 8 1 -0.000003840 -0.000008159 0.000104181 9 1 -0.000000402 -0.000039029 0.000014360 10 6 0.000051423 -0.000011927 -0.000013666 11 6 -0.000006831 0.000006842 -0.000015483 12 1 -0.000000859 -0.000001544 -0.000019251 13 1 0.000003842 -0.000007435 0.000012032 14 6 0.000000859 0.000007502 0.000015710 15 1 0.000010475 -0.000003146 -0.000011116 16 1 0.000008248 -0.000001393 -0.000004364 17 1 0.000011899 0.000000854 -0.000002915 18 1 0.000002063 -0.000008234 -0.000010897 19 1 0.000006495 0.000013744 0.000014368 20 1 -0.000074077 -0.000056945 -0.000090825 21 1 -0.000059271 -0.000045520 0.000031850 22 1 0.000068341 0.000037106 0.000161597 23 8 -0.000201663 -0.000161957 -0.000063341 24 6 0.000105209 0.000018181 -0.000136529 25 1 0.000048074 -0.000001109 0.000053430 26 1 0.000013163 0.000000706 0.000009403 27 1 -0.000029730 0.000027425 0.000068727 28 35 -0.000033904 0.000064704 -0.000042354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338340 RMS 0.000067018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357059 RMS 0.000066816 Search for a saddle point. Step number 3 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02888 0.00180 0.00210 0.00251 0.00261 Eigenvalues --- 0.00306 0.00336 0.00428 0.00803 0.01445 Eigenvalues --- 0.02906 0.03220 0.03310 0.03431 0.03564 Eigenvalues --- 0.03696 0.03948 0.03977 0.04037 0.04091 Eigenvalues --- 0.04104 0.04321 0.04717 0.04725 0.04991 Eigenvalues --- 0.05303 0.07041 0.07301 0.07525 0.07593 Eigenvalues --- 0.08092 0.09176 0.09497 0.09599 0.09650 Eigenvalues --- 0.10596 0.10759 0.11900 0.12051 0.12544 Eigenvalues --- 0.12703 0.13152 0.13635 0.13878 0.14023 Eigenvalues --- 0.16181 0.16517 0.18350 0.18704 0.18904 Eigenvalues --- 0.19788 0.20487 0.23078 0.24782 0.27008 Eigenvalues --- 0.27353 0.28402 0.28430 0.28812 0.29504 Eigenvalues --- 0.31020 0.32110 0.32286 0.32342 0.32453 Eigenvalues --- 0.32980 0.33196 0.33315 0.33513 0.33602 Eigenvalues --- 0.33761 0.34003 0.34451 0.34518 0.35719 Eigenvalues --- 0.35968 0.38689 0.42799 Eigenvectors required to have negative eigenvalues: R23 R7 R10 D20 R5 1 0.70117 -0.49074 -0.36479 -0.12159 0.11948 A50 D22 D2 D26 A18 1 -0.10540 0.10391 -0.08087 -0.08030 0.07931 RFO step: Lambda0=2.053206279D-08 Lambda=-2.59289711D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02202873 RMS(Int)= 0.00036623 Iteration 2 RMS(Cart)= 0.00053584 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85446 0.00010 0.00000 0.00025 0.00025 2.85471 R2 2.89335 -0.00012 0.00000 -0.00034 -0.00034 2.89301 R3 2.08480 -0.00006 0.00000 -0.00024 -0.00024 2.08456 R4 2.07424 -0.00000 0.00000 0.00020 0.00020 2.07444 R5 2.72784 -0.00003 0.00000 -0.00024 -0.00024 2.72760 R6 2.05506 -0.00004 0.00000 0.00019 0.00019 2.05525 R7 4.49506 -0.00005 0.00000 -0.00656 -0.00656 4.48850 R8 2.06628 0.00005 0.00000 0.00006 0.00006 2.06633 R9 2.07193 -0.00004 0.00000 -0.00008 -0.00008 2.07185 R10 2.35563 -0.00009 0.00000 0.00422 0.00422 2.35985 R11 2.07274 0.00004 0.00000 0.00006 0.00006 2.07280 R12 2.07925 -0.00003 0.00000 -0.00005 -0.00005 2.07920 R13 2.89812 0.00002 0.00000 0.00011 0.00011 2.89823 R14 2.89906 -0.00000 0.00000 -0.00001 -0.00001 2.89905 R15 2.07943 -0.00000 0.00000 -0.00001 -0.00001 2.07943 R16 2.07961 -0.00001 0.00000 -0.00002 -0.00002 2.07959 R17 2.07751 0.00000 0.00000 -0.00001 -0.00001 2.07749 R18 2.07762 -0.00001 0.00000 -0.00001 -0.00001 2.07762 R19 2.89545 -0.00001 0.00000 -0.00001 -0.00001 2.89545 R20 2.07166 -0.00000 0.00000 -0.00001 -0.00001 2.07166 R21 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 R22 2.07339 0.00000 0.00000 0.00003 0.00003 2.07342 R23 2.71570 -0.00009 0.00000 -0.00754 -0.00754 2.70817 R24 2.58995 -0.00004 0.00000 0.00082 0.00082 2.59077 R25 2.11457 0.00005 0.00000 0.00010 0.00010 2.11467 R26 2.10941 -0.00001 0.00000 -0.00036 -0.00036 2.10905 R27 2.12109 0.00004 0.00000 -0.00038 -0.00038 2.12071 A1 2.02572 0.00006 0.00000 0.00225 0.00225 2.02797 A2 1.81884 0.00010 0.00000 -0.00135 -0.00136 1.81748 A3 1.90974 -0.00006 0.00000 -0.00088 -0.00088 1.90886 A4 1.91846 -0.00003 0.00000 0.00117 0.00117 1.91963 A5 1.93185 -0.00007 0.00000 -0.00141 -0.00140 1.93045 A6 1.84814 0.00002 0.00000 0.00010 0.00010 1.84823 A7 2.04932 -0.00003 0.00000 -0.00181 -0.00182 2.04750 A8 2.00145 0.00000 0.00000 -0.00111 -0.00111 2.00033 A9 1.80323 -0.00005 0.00000 0.00228 0.00228 1.80551 A10 2.02084 0.00004 0.00000 -0.00094 -0.00095 2.01989 A11 1.92099 0.00006 0.00000 0.00229 0.00229 1.92328 A12 1.59203 -0.00003 0.00000 0.00118 0.00118 1.59321 A13 1.99516 0.00009 0.00000 0.00130 0.00130 1.99646 A14 1.98158 -0.00005 0.00000 0.00043 0.00042 1.98200 A15 1.83043 -0.00001 0.00000 -0.00406 -0.00406 1.82636 A16 1.92999 0.00000 0.00000 0.00052 0.00053 1.93052 A17 1.90186 0.00001 0.00000 0.00324 0.00324 1.90510 A18 1.81087 -0.00005 0.00000 -0.00181 -0.00181 1.80906 A19 1.90015 -0.00004 0.00000 -0.00025 -0.00025 1.89990 A20 1.90366 0.00007 0.00000 0.00081 0.00081 1.90447 A21 1.97464 -0.00013 0.00000 -0.00124 -0.00124 1.97340 A22 1.85894 -0.00004 0.00000 -0.00042 -0.00042 1.85852 A23 1.91652 0.00010 0.00000 0.00076 0.00076 1.91728 A24 1.90633 0.00005 0.00000 0.00038 0.00038 1.90671 A25 1.97769 0.00005 0.00000 0.00063 0.00063 1.97832 A26 1.91155 -0.00002 0.00000 -0.00019 -0.00019 1.91136 A27 1.90794 -0.00001 0.00000 -0.00016 -0.00016 1.90778 A28 1.90622 -0.00000 0.00000 0.00005 0.00005 1.90627 A29 1.90513 -0.00002 0.00000 -0.00019 -0.00019 1.90494 A30 1.85102 0.00000 0.00000 -0.00020 -0.00020 1.85082 A31 1.90480 0.00001 0.00000 -0.00001 -0.00001 1.90480 A32 1.90557 0.00001 0.00000 0.00020 0.00020 1.90576 A33 1.97728 -0.00004 0.00000 -0.00031 -0.00031 1.97697 A34 1.85128 -0.00001 0.00000 0.00001 0.00001 1.85129 A35 1.91069 0.00000 0.00000 -0.00002 -0.00002 1.91067 A36 1.90997 0.00002 0.00000 0.00015 0.00015 1.91013 A37 1.94488 0.00001 0.00000 0.00020 0.00020 1.94508 A38 1.93977 0.00000 0.00000 -0.00002 -0.00002 1.93975 A39 1.93978 -0.00000 0.00000 -0.00007 -0.00007 1.93971 A40 1.87975 -0.00000 0.00000 0.00003 0.00003 1.87978 A41 1.87978 -0.00000 0.00000 -0.00004 -0.00004 1.87974 A42 1.87688 -0.00000 0.00000 -0.00011 -0.00011 1.87677 A43 1.79679 0.00035 0.00000 0.00318 0.00318 1.79997 A44 2.00037 -0.00010 0.00000 -0.00078 -0.00078 1.99959 A45 1.98707 0.00003 0.00000 -0.00041 -0.00041 1.98665 A46 1.98047 0.00008 0.00000 0.00030 0.00030 1.98077 A47 1.83451 0.00002 0.00000 -0.00001 -0.00001 1.83451 A48 1.82301 -0.00004 0.00000 0.00024 0.00024 1.82325 A49 1.81971 0.00001 0.00000 0.00083 0.00083 1.82054 A50 3.07593 -0.00020 0.00000 -0.00650 -0.00650 3.06943 A51 3.16181 0.00036 0.00000 0.00621 0.00622 3.16802 D1 -2.99742 -0.00010 0.00000 -0.00777 -0.00777 -3.00519 D2 -0.53578 -0.00007 0.00000 -0.01347 -0.01347 -0.54925 D3 1.16817 -0.00012 0.00000 -0.01133 -0.01133 1.15684 D4 -0.88547 -0.00004 0.00000 -0.00595 -0.00596 -0.89142 D5 1.57617 -0.00001 0.00000 -0.01165 -0.01165 1.56452 D6 -3.00307 -0.00006 0.00000 -0.00951 -0.00951 -3.01258 D7 1.08462 0.00001 0.00000 -0.00688 -0.00688 1.07774 D8 -2.73692 0.00004 0.00000 -0.01258 -0.01258 -2.74950 D9 -1.03298 -0.00001 0.00000 -0.01044 -0.01044 -1.04341 D10 -1.06023 0.00010 0.00000 -0.00089 -0.00089 -1.06112 D11 0.96163 0.00007 0.00000 -0.00108 -0.00108 0.96055 D12 3.08704 0.00010 0.00000 -0.00085 -0.00085 3.08619 D13 -3.11800 -0.00004 0.00000 -0.00151 -0.00151 -3.11951 D14 -1.09614 -0.00007 0.00000 -0.00170 -0.00170 -1.09784 D15 1.02927 -0.00004 0.00000 -0.00147 -0.00147 1.02780 D16 1.12972 0.00000 0.00000 -0.00150 -0.00150 1.12822 D17 -3.13161 -0.00003 0.00000 -0.00169 -0.00169 -3.13329 D18 -1.00620 -0.00000 0.00000 -0.00146 -0.00146 -1.00765 D19 -3.13655 0.00001 0.00000 -0.00550 -0.00550 3.14113 D20 -0.90016 0.00005 0.00000 -0.00318 -0.00318 -0.90334 D21 1.06481 -0.00004 0.00000 -0.00750 -0.00750 1.05731 D22 0.69244 -0.00000 0.00000 0.00033 0.00033 0.69277 D23 2.92883 0.00003 0.00000 0.00265 0.00265 2.93148 D24 -1.38939 -0.00006 0.00000 -0.00167 -0.00167 -1.39106 D25 -1.08130 -0.00002 0.00000 -0.00195 -0.00195 -1.08325 D26 1.15509 0.00001 0.00000 0.00037 0.00037 1.15546 D27 3.12006 -0.00008 0.00000 -0.00395 -0.00395 3.11611 D28 0.87539 0.00022 0.00000 0.04495 0.04493 0.92032 D29 -1.26717 0.00004 0.00000 0.04315 0.04315 -1.22402 D30 2.94497 0.00006 0.00000 0.04113 0.04115 2.98611 D31 -3.13774 -0.00006 0.00000 -0.00738 -0.00738 3.13806 D32 -1.00468 -0.00004 0.00000 -0.00702 -0.00702 -1.01169 D33 1.01642 -0.00006 0.00000 -0.00745 -0.00745 1.00897 D34 1.01868 0.00001 0.00000 -0.00676 -0.00676 1.01192 D35 -3.13144 0.00003 0.00000 -0.00640 -0.00640 -3.13784 D36 -1.11034 0.00002 0.00000 -0.00683 -0.00683 -1.11717 D37 -1.01383 -0.00003 0.00000 -0.00690 -0.00691 -1.02074 D38 1.11924 -0.00001 0.00000 -0.00655 -0.00655 1.11269 D39 3.14033 -0.00002 0.00000 -0.00698 -0.00698 3.13335 D40 -1.00013 -0.00001 0.00000 -0.00545 -0.00545 -1.00557 D41 1.01621 -0.00000 0.00000 -0.00533 -0.00533 1.01088 D42 -3.13374 0.00000 0.00000 -0.00520 -0.00520 -3.13894 D43 -3.13615 -0.00002 0.00000 -0.00567 -0.00567 3.14136 D44 -1.11982 -0.00002 0.00000 -0.00556 -0.00556 -1.12538 D45 1.01342 -0.00001 0.00000 -0.00543 -0.00543 1.00799 D46 1.13047 -0.00001 0.00000 -0.00536 -0.00536 1.12511 D47 -3.13638 -0.00001 0.00000 -0.00524 -0.00524 3.14156 D48 -1.00314 0.00000 0.00000 -0.00511 -0.00511 -1.00826 D49 -3.14030 -0.00001 0.00000 -0.00243 -0.00243 3.14046 D50 -1.04357 -0.00000 0.00000 -0.00227 -0.00227 -1.04584 D51 1.04611 -0.00001 0.00000 -0.00247 -0.00247 1.04365 D52 1.01256 -0.00000 0.00000 -0.00219 -0.00219 1.01037 D53 3.10928 0.00000 0.00000 -0.00203 -0.00203 3.10725 D54 -1.08422 -0.00000 0.00000 -0.00223 -0.00223 -1.08645 D55 -1.00951 -0.00001 0.00000 -0.00228 -0.00228 -1.01179 D56 1.08721 -0.00000 0.00000 -0.00212 -0.00212 1.08509 D57 -3.10629 -0.00001 0.00000 -0.00231 -0.00231 -3.10860 D58 1.88624 0.00001 0.00000 -0.00502 -0.00502 1.88123 D59 -2.28394 -0.00002 0.00000 -0.00598 -0.00597 -2.28992 D60 -0.20606 0.00008 0.00000 -0.00497 -0.00497 -0.21103 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.135135 0.001800 NO RMS Displacement 0.022210 0.001200 NO Predicted change in Energy=-1.305566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031933 -0.100632 0.033262 2 6 0 0.044377 -0.083438 1.543763 3 6 0 1.329692 0.004966 2.194536 4 1 0 1.282988 0.014334 3.286955 5 1 0 2.050090 -0.744177 1.845455 6 1 0 -0.755211 0.498251 1.996701 7 6 0 -1.343607 -0.007732 -0.632290 8 1 0 -1.947599 -0.868271 -0.319543 9 1 0 -1.862939 0.889075 -0.262675 10 6 0 -1.268027 0.046730 -2.163135 11 6 0 -2.643364 0.134959 -2.837049 12 1 0 -3.251550 -0.727556 -2.529194 13 1 0 -3.170347 1.026337 -2.467620 14 6 0 -2.565961 0.185541 -4.366460 15 1 0 -3.563727 0.247011 -4.816459 16 1 0 -1.992941 1.057820 -4.705027 17 1 0 -2.073663 -0.709255 -4.767518 18 1 0 -0.657963 0.909380 -2.470556 19 1 0 -0.741266 -0.845709 -2.533417 20 1 0 0.647899 0.769167 -0.251110 21 1 0 0.575724 -0.984256 -0.325277 22 1 0 1.811777 1.085711 1.795748 23 8 0 2.316909 2.306986 1.241577 24 6 0 1.314236 3.205121 1.501530 25 1 0 1.552396 3.949373 2.302534 26 1 0 1.015372 3.815857 0.616501 27 1 0 0.359297 2.723460 1.841384 28 35 0 -1.032434 -2.118255 2.128250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510650 0.000000 3 C 2.523179 1.443383 0.000000 4 H 3.487817 2.140662 1.093457 0.000000 5 H 2.787678 2.133184 1.096378 1.800474 0.000000 6 H 2.198488 1.087592 2.151579 2.460323 3.071842 7 C 1.530915 2.582138 3.890711 4.718047 4.265999 8 H 2.152275 2.838281 4.221821 4.921637 4.547980 9 H 2.158156 2.801223 4.124612 4.823059 4.735347 10 C 2.556515 3.934519 5.073379 6.017657 5.263480 11 C 3.930827 5.144236 6.412403 7.275590 6.687842 12 H 4.211944 5.278920 6.621026 7.412154 6.873515 13 H 4.216524 5.259016 6.559668 7.346528 6.999307 14 C 5.117470 6.466602 7.632521 8.568458 7.794881 15 H 6.047266 7.319839 8.553256 9.445110 8.768038 16 H 5.281431 6.670870 7.729965 8.700135 7.905827 17 H 5.277447 6.686554 7.782232 8.755868 7.793456 18 H 2.786608 4.194487 5.150904 6.141443 5.356841 19 H 2.782232 4.221574 5.231257 6.222058 5.193890 20 H 1.103102 2.076715 2.651420 3.673012 2.941417 21 H 1.097748 2.141755 2.810069 3.813873 2.635046 22 H 2.771572 2.134036 1.248778 1.910802 1.846010 23 O 3.532388 3.312076 2.679930 3.241730 3.121771 24 C 3.837723 3.525471 3.274368 3.656479 4.031962 25 H 4.885074 4.371890 3.952165 4.065243 4.741944 26 H 4.079977 4.123973 4.136651 4.653442 4.834758 27 H 3.369268 2.840146 2.908022 3.206593 3.857888 28 Br 3.097200 2.375210 3.176807 3.354357 3.386741 6 7 8 9 10 6 H 0.000000 7 C 2.741135 0.000000 8 H 2.941795 1.096880 0.000000 9 H 2.546484 1.100265 1.760303 0.000000 10 C 4.215576 1.533676 2.167458 2.162224 0.000000 11 C 5.202138 2.563336 2.797927 2.793771 1.534112 12 H 5.312065 2.785074 2.569562 3.111084 2.160528 13 H 5.103128 2.788317 3.114304 2.567088 2.161287 14 C 6.623172 3.933894 4.227343 4.222588 2.560965 15 H 7.373604 4.743532 4.906932 4.903252 3.514325 16 H 6.838000 4.259603 4.790026 4.447456 2.830021 17 H 6.996502 4.257373 4.452601 4.784629 2.829024 18 H 4.487189 2.165738 3.074095 2.515376 1.100386 19 H 4.725292 2.163170 2.521306 3.069836 1.100470 20 H 2.663601 2.171397 3.069609 2.513726 2.801522 21 H 3.059542 2.175245 2.525994 3.075770 2.800012 22 H 2.641007 4.128854 4.735547 4.216551 5.122248 23 O 3.644126 4.718970 5.541243 4.663086 5.436228 24 C 3.443102 4.683988 5.527061 4.309400 5.483911 25 H 4.162791 5.714780 6.506531 5.254544 6.567161 26 H 4.005799 4.663056 5.621070 4.198056 5.210240 27 H 2.493553 4.059354 4.784549 3.567964 5.084215 28 Br 2.634437 3.488798 2.896839 3.930685 4.812343 11 12 13 14 15 11 C 0.000000 12 H 1.099362 0.000000 13 H 1.099428 1.756850 0.000000 14 C 1.532204 2.163174 2.162825 0.000000 15 H 2.185792 2.505757 2.505821 1.096274 0.000000 16 H 2.182674 3.083166 2.528490 1.097201 1.771214 17 H 2.182652 2.529396 3.082941 1.097208 1.771195 18 H 2.162374 3.067521 2.515106 2.785471 3.792817 19 H 2.161453 2.513066 3.067461 2.784427 3.791122 20 H 4.233404 4.757683 4.422449 5.254104 6.233205 21 H 4.233695 4.423932 4.760795 5.250692 6.230713 22 H 6.497308 6.901473 6.557545 7.612338 8.562753 23 O 6.779174 7.378000 6.745975 7.732594 8.690522 24 C 6.626595 7.249764 6.372813 7.655527 8.512457 25 H 7.653069 8.264209 7.321394 8.694985 9.516421 26 H 6.233969 6.981734 5.900294 7.129869 7.951218 27 H 6.132214 6.636993 5.822898 7.316795 8.114789 28 Br 5.685618 5.343248 5.964993 7.059775 7.760857 16 17 18 19 20 16 H 0.000000 17 H 1.770022 0.000000 18 H 2.607117 3.146462 0.000000 19 H 3.147381 2.604824 1.758189 0.000000 20 H 5.186013 5.476365 2.578929 3.121943 0.000000 21 H 5.472689 5.179612 3.116097 2.574789 1.756475 22 H 7.532379 7.835497 4.932753 5.384244 2.375803 23 O 7.449652 8.030196 4.958134 5.791589 2.716357 24 C 7.353208 8.130262 4.993742 6.075781 3.074024 25 H 8.368775 9.210687 6.075330 7.186106 4.177670 26 H 6.706368 7.681565 4.558243 5.893892 3.189060 27 H 7.152823 7.834566 4.787330 5.752312 2.877688 28 Br 7.596294 7.114847 5.518678 4.841000 4.101473 21 22 23 24 25 21 H 0.000000 22 H 3.211127 0.000000 23 O 4.039682 1.433101 0.000000 24 C 4.629634 2.196818 1.370976 0.000000 25 H 5.674502 2.919704 2.099415 1.119034 0.000000 26 H 4.911347 3.078731 2.088399 1.116062 1.774522 27 H 4.299816 2.189521 2.089369 1.122233 1.771724 28 Br 3.145142 4.297149 5.620235 5.851322 6.597562 26 27 28 26 H 0.000000 27 H 1.767514 0.000000 28 Br 6.456979 5.045930 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -0.090637 0.440364 -0.526930 2 6 0 1.267432 0.196117 0.087930 3 6 0 2.408821 0.782451 -0.572979 4 1 0 3.366759 0.576102 -0.087776 5 1 0 2.461099 0.552566 -1.643711 6 1 0 1.284450 0.225927 1.174980 7 6 0 -1.296729 -0.032023 0.289092 8 1 0 -1.225103 -1.117215 0.431830 9 1 0 -1.252054 0.418416 1.291934 10 6 0 -2.639101 0.319929 -0.363847 11 6 0 -3.852292 -0.154892 0.446221 12 1 0 -3.786762 -1.242955 0.589122 13 1 0 -3.810786 0.287213 1.451985 14 6 0 -5.192326 0.194373 -0.209502 15 1 0 -6.037426 -0.159094 0.392729 16 1 0 -5.301450 1.279088 -0.333335 17 1 0 -5.277174 -0.261971 -1.203693 18 1 0 -2.703428 1.408944 -0.507922 19 1 0 -2.681401 -0.123043 -1.370336 20 1 0 -0.132186 1.534326 -0.662410 21 1 0 -0.115518 0.011158 -1.536987 22 1 0 2.192178 2.011992 -0.545753 23 8 0 1.837188 3.400306 -0.527211 24 6 0 1.571426 3.636156 0.796919 25 1 0 2.345063 4.248547 1.324840 26 1 0 0.607131 4.168995 0.975282 27 1 0 1.488558 2.699959 1.410167 28 35 0 1.452028 -2.171893 0.096724 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6169288 0.4345200 0.2672725 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 773.4758551250 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/524305/Gau-20685.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000212 -0.000682 0.002166 Ang= -0.26 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= 14401443. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 172. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1802 907. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 172. Iteration 1 A^-1*A deviation from orthogonality is 4.78D-15 for 1751 704. Error on total polarization charges = 0.01254 SCF Done: E(RB3LYP) = -2962.69844898 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0066 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 0.000014958 -0.000025195 0.000002926 2 6 -0.000027020 -0.000031070 -0.000019168 3 6 -0.000001572 0.000048960 0.000019182 4 1 -0.000017166 0.000003381 0.000006219 5 1 0.000002465 0.000006570 0.000011715 6 1 -0.000000288 0.000005196 -0.000002892 7 6 -0.000001175 0.000014850 -0.000006390 8 1 -0.000004794 0.000010780 0.000001596 9 1 -0.000004299 0.000000608 -0.000000870 10 6 0.000001132 0.000005220 0.000002930 11 6 0.000003500 0.000004533 -0.000001541 12 1 -0.000001925 0.000005956 0.000000100 13 1 0.000004536 0.000007002 -0.000005876 14 6 0.000006368 -0.000001150 -0.000002620 15 1 0.000004627 0.000004425 -0.000003368 16 1 0.000007918 -0.000001724 -0.000002842 17 1 -0.000000565 -0.000000928 0.000000328 18 1 0.000004988 -0.000001809 0.000001151 19 1 -0.000002131 -0.000002586 0.000000442 20 1 -0.000035906 0.000122174 0.000057915 21 1 -0.000012556 -0.000012986 0.000014790 22 1 0.000027453 -0.000034742 0.000019292 23 8 -0.000012683 -0.000107819 -0.000124074 24 6 0.000054962 -0.000040227 0.000033700 25 1 -0.000021317 0.000000315 -0.000013532 26 1 0.000004398 0.000012927 0.000017840 27 1 -0.000004012 -0.000000790 -0.000013537 28 35 0.000010104 0.000008130 0.000006584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124074 RMS 0.000027619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202305 RMS 0.000049110 Search for a saddle point. Step number 4 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02892 0.00051 0.00198 0.00247 0.00261 Eigenvalues --- 0.00304 0.00340 0.00420 0.00855 0.01445 Eigenvalues --- 0.02836 0.03221 0.03289 0.03432 0.03564 Eigenvalues --- 0.03696 0.03949 0.03977 0.04037 0.04090 Eigenvalues --- 0.04104 0.04297 0.04717 0.04725 0.04989 Eigenvalues --- 0.05303 0.07041 0.07301 0.07525 0.07592 Eigenvalues --- 0.08091 0.09173 0.09497 0.09599 0.09650 Eigenvalues --- 0.10593 0.10757 0.11899 0.12051 0.12544 Eigenvalues --- 0.12704 0.13151 0.13634 0.13878 0.14022 Eigenvalues --- 0.16181 0.16510 0.18343 0.18704 0.18901 Eigenvalues --- 0.19770 0.20487 0.23076 0.24740 0.27008 Eigenvalues --- 0.27353 0.28402 0.28429 0.28811 0.29504 Eigenvalues --- 0.31019 0.32110 0.32285 0.32342 0.32453 Eigenvalues --- 0.32980 0.33196 0.33315 0.33513 0.33602 Eigenvalues --- 0.33761 0.34003 0.34451 0.34518 0.35719 Eigenvalues --- 0.35956 0.38689 0.42799 Eigenvectors required to have negative eigenvalues: R23 R7 R10 D20 R5 1 0.69894 -0.49176 -0.36367 -0.12281 0.11940 A50 D22 D2 D26 D8 1 -0.10840 0.10348 -0.08246 -0.08074 -0.07818 RFO step: Lambda0=1.011421141D-07 Lambda=-4.54968178D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05091583 RMS(Int)= 0.00212124 Iteration 2 RMS(Cart)= 0.00370026 RMS(Int)= 0.00003074 Iteration 3 RMS(Cart)= 0.00002360 RMS(Int)= 0.00002931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85471 -0.00006 0.00000 -0.00196 -0.00196 2.85276 R2 2.89301 -0.00001 0.00000 -0.00066 -0.00066 2.89235 R3 2.08456 0.00006 0.00000 0.00078 0.00078 2.08534 R4 2.07444 0.00000 0.00000 0.00034 0.00034 2.07478 R5 2.72760 -0.00002 0.00000 -0.00152 -0.00152 2.72607 R6 2.05525 -0.00000 0.00000 0.00054 0.00054 2.05579 R7 4.48850 -0.00001 0.00000 -0.00156 -0.00156 4.48694 R8 2.06633 0.00000 0.00000 -0.00022 -0.00022 2.06612 R9 2.07185 -0.00001 0.00000 -0.00016 -0.00016 2.07170 R10 2.35985 -0.00010 0.00000 0.01377 0.01376 2.37361 R11 2.07280 -0.00000 0.00000 0.00001 0.00001 2.07281 R12 2.07920 -0.00000 0.00000 0.00008 0.00008 2.07928 R13 2.89823 0.00001 0.00000 0.00042 0.00042 2.89865 R14 2.89905 -0.00001 0.00000 -0.00034 -0.00034 2.89871 R15 2.07943 0.00000 0.00000 0.00004 0.00004 2.07946 R16 2.07959 0.00000 0.00000 0.00010 0.00010 2.07968 R17 2.07749 0.00000 0.00000 -0.00002 -0.00002 2.07747 R18 2.07762 -0.00000 0.00000 0.00001 0.00001 2.07763 R19 2.89545 0.00001 0.00000 0.00019 0.00019 2.89564 R20 2.07166 -0.00000 0.00000 -0.00002 -0.00002 2.07164 R21 2.07341 0.00000 0.00000 0.00002 0.00002 2.07343 R22 2.07342 0.00000 0.00000 0.00003 0.00003 2.07346 R23 2.70817 -0.00007 0.00000 -0.02233 -0.02233 2.68584 R24 2.59077 0.00000 0.00000 0.00335 0.00335 2.59412 R25 2.11467 -0.00001 0.00000 -0.00062 -0.00062 2.11405 R26 2.10905 -0.00001 0.00000 -0.00187 -0.00187 2.10718 R27 2.12071 0.00001 0.00000 -0.00166 -0.00166 2.11905 A1 2.02797 0.00019 0.00000 0.00775 0.00774 2.03571 A2 1.81748 -0.00010 0.00000 -0.01232 -0.01232 1.80517 A3 1.90886 -0.00005 0.00000 0.00098 0.00096 1.90982 A4 1.91963 -0.00004 0.00000 0.00146 0.00149 1.92112 A5 1.93045 -0.00006 0.00000 -0.00013 -0.00015 1.93029 A6 1.84823 0.00007 0.00000 0.00115 0.00114 1.84937 A7 2.04750 -0.00017 0.00000 -0.00596 -0.00599 2.04151 A8 2.00033 0.00002 0.00000 -0.00231 -0.00235 1.99798 A9 1.80551 0.00012 0.00000 0.00637 0.00639 1.81190 A10 2.01989 0.00010 0.00000 -0.00092 -0.00097 2.01893 A11 1.92328 -0.00001 0.00000 0.00494 0.00495 1.92823 A12 1.59321 -0.00002 0.00000 0.00254 0.00254 1.59575 A13 1.99646 0.00003 0.00000 0.00334 0.00342 1.99989 A14 1.98200 0.00004 0.00000 0.00273 0.00259 1.98458 A15 1.82636 -0.00013 0.00000 -0.01535 -0.01536 1.81101 A16 1.93052 -0.00002 0.00000 0.00194 0.00194 1.93245 A17 1.90510 0.00011 0.00000 0.01359 0.01360 1.91871 A18 1.80906 -0.00003 0.00000 -0.00763 -0.00766 1.80139 A19 1.89990 0.00003 0.00000 0.00237 0.00237 1.90227 A20 1.90447 0.00004 0.00000 0.00114 0.00113 1.90561 A21 1.97340 -0.00012 0.00000 -0.00438 -0.00438 1.96902 A22 1.85852 -0.00002 0.00000 -0.00042 -0.00043 1.85809 A23 1.91728 0.00003 0.00000 0.00126 0.00127 1.91855 A24 1.90671 0.00004 0.00000 0.00026 0.00026 1.90696 A25 1.97832 0.00006 0.00000 0.00269 0.00269 1.98101 A26 1.91136 -0.00002 0.00000 -0.00103 -0.00103 1.91034 A27 1.90778 -0.00002 0.00000 -0.00056 -0.00056 1.90723 A28 1.90627 -0.00001 0.00000 -0.00036 -0.00036 1.90591 A29 1.90494 -0.00002 0.00000 -0.00045 -0.00045 1.90448 A30 1.85082 0.00001 0.00000 -0.00050 -0.00050 1.85032 A31 1.90480 0.00001 0.00000 0.00039 0.00039 1.90519 A32 1.90576 0.00001 0.00000 0.00044 0.00044 1.90620 A33 1.97697 -0.00003 0.00000 -0.00109 -0.00109 1.97587 A34 1.85129 -0.00000 0.00000 0.00020 0.00020 1.85149 A35 1.91067 0.00001 0.00000 0.00011 0.00011 1.91078 A36 1.91013 0.00001 0.00000 0.00003 0.00003 1.91016 A37 1.94508 0.00000 0.00000 0.00039 0.00039 1.94547 A38 1.93975 0.00000 0.00000 -0.00014 -0.00014 1.93961 A39 1.93971 -0.00000 0.00000 -0.00011 -0.00011 1.93960 A40 1.87978 -0.00000 0.00000 0.00004 0.00004 1.87981 A41 1.87974 -0.00000 0.00000 0.00000 0.00000 1.87974 A42 1.87677 -0.00000 0.00000 -0.00019 -0.00019 1.87658 A43 1.79997 -0.00012 0.00000 -0.00241 -0.00241 1.79756 A44 1.99959 0.00004 0.00000 0.00071 0.00071 2.00030 A45 1.98665 0.00002 0.00000 -0.00351 -0.00351 1.98314 A46 1.98077 -0.00001 0.00000 -0.00051 -0.00051 1.98025 A47 1.83451 -0.00003 0.00000 0.00008 0.00008 1.83459 A48 1.82325 -0.00001 0.00000 0.00188 0.00188 1.82513 A49 1.82054 -0.00002 0.00000 0.00186 0.00186 1.82239 A50 3.06943 -0.00020 0.00000 -0.02742 -0.02743 3.04201 A51 3.16802 0.00011 0.00000 0.00551 0.00554 3.17357 D1 -3.00519 -0.00001 0.00000 -0.01951 -0.01951 -3.02471 D2 -0.54925 -0.00003 0.00000 -0.03240 -0.03238 -0.58162 D3 1.15684 0.00001 0.00000 -0.02705 -0.02703 1.12980 D4 -0.89142 -0.00003 0.00000 -0.02204 -0.02206 -0.91349 D5 1.56452 -0.00005 0.00000 -0.03492 -0.03493 1.52960 D6 -3.01258 -0.00000 0.00000 -0.02957 -0.02958 -3.04216 D7 1.07774 -0.00003 0.00000 -0.02633 -0.02634 1.05140 D8 -2.74950 -0.00005 0.00000 -0.03921 -0.03920 -2.78870 D9 -1.04341 -0.00000 0.00000 -0.03386 -0.03386 -1.07727 D10 -1.06112 -0.00003 0.00000 -0.01683 -0.01683 -1.07796 D11 0.96055 -0.00001 0.00000 -0.01541 -0.01541 0.94514 D12 3.08619 -0.00002 0.00000 -0.01721 -0.01721 3.06898 D13 -3.11951 0.00001 0.00000 -0.00710 -0.00710 -3.12662 D14 -1.09784 0.00003 0.00000 -0.00568 -0.00568 -1.10352 D15 1.02780 0.00002 0.00000 -0.00748 -0.00748 1.02032 D16 1.12822 -0.00001 0.00000 -0.00931 -0.00930 1.11892 D17 -3.13329 0.00001 0.00000 -0.00788 -0.00788 -3.14117 D18 -1.00765 0.00001 0.00000 -0.00968 -0.00968 -1.01733 D19 3.14113 -0.00007 0.00000 -0.03448 -0.03446 3.10667 D20 -0.90334 -0.00004 0.00000 -0.02614 -0.02613 -0.92947 D21 1.05731 -0.00014 0.00000 -0.04280 -0.04281 1.01450 D22 0.69277 -0.00001 0.00000 -0.02088 -0.02088 0.67189 D23 2.93148 0.00002 0.00000 -0.01255 -0.01254 2.91894 D24 -1.39106 -0.00008 0.00000 -0.02921 -0.02922 -1.42028 D25 -1.08325 -0.00003 0.00000 -0.02632 -0.02632 -1.10957 D26 1.15546 0.00000 0.00000 -0.01799 -0.01798 1.13748 D27 3.11611 -0.00010 0.00000 -0.03465 -0.03466 3.08145 D28 0.92032 0.00004 0.00000 0.12140 0.12118 1.04150 D29 -1.22402 0.00002 0.00000 0.12109 0.12117 -1.10284 D30 2.98611 -0.00003 0.00000 0.11035 0.11049 3.09660 D31 3.13806 -0.00001 0.00000 -0.00691 -0.00691 3.13116 D32 -1.01169 -0.00000 0.00000 -0.00627 -0.00627 -1.01796 D33 1.00897 -0.00001 0.00000 -0.00776 -0.00776 1.00121 D34 1.01192 0.00000 0.00000 -0.00786 -0.00786 1.00406 D35 -3.13784 0.00002 0.00000 -0.00722 -0.00722 3.13813 D36 -1.11717 0.00000 0.00000 -0.00871 -0.00871 -1.12588 D37 -1.02074 -0.00001 0.00000 -0.00822 -0.00822 -1.02895 D38 1.11269 0.00000 0.00000 -0.00758 -0.00758 1.10511 D39 3.13335 -0.00001 0.00000 -0.00907 -0.00906 3.12429 D40 -1.00557 0.00000 0.00000 -0.00649 -0.00649 -1.01206 D41 1.01088 0.00001 0.00000 -0.00579 -0.00579 1.00509 D42 -3.13894 0.00001 0.00000 -0.00617 -0.00617 3.13808 D43 3.14136 -0.00001 0.00000 -0.00675 -0.00675 3.13461 D44 -1.12538 -0.00000 0.00000 -0.00605 -0.00605 -1.13142 D45 1.00799 -0.00000 0.00000 -0.00643 -0.00643 1.00156 D46 1.12511 0.00000 0.00000 -0.00570 -0.00570 1.11941 D47 3.14156 0.00001 0.00000 -0.00500 -0.00500 3.13656 D48 -1.00826 0.00001 0.00000 -0.00539 -0.00539 -1.01364 D49 3.14046 -0.00000 0.00000 -0.00261 -0.00261 3.13785 D50 -1.04584 0.00000 0.00000 -0.00239 -0.00239 -1.04823 D51 1.04365 -0.00000 0.00000 -0.00280 -0.00280 1.04085 D52 1.01037 0.00000 0.00000 -0.00244 -0.00244 1.00793 D53 3.10725 0.00001 0.00000 -0.00222 -0.00222 3.10503 D54 -1.08645 0.00000 0.00000 -0.00263 -0.00263 -1.08907 D55 -1.01179 -0.00000 0.00000 -0.00276 -0.00276 -1.01456 D56 1.08509 0.00000 0.00000 -0.00255 -0.00255 1.08255 D57 -3.10860 -0.00000 0.00000 -0.00295 -0.00295 -3.11156 D58 1.88123 -0.00002 0.00000 -0.05792 -0.05792 1.82331 D59 -2.28992 -0.00001 0.00000 -0.06005 -0.06005 -2.34996 D60 -0.21103 -0.00002 0.00000 -0.06058 -0.06058 -0.27161 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.266720 0.001800 NO RMS Displacement 0.052161 0.001200 NO Predicted change in Energy=-2.434595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009945 -0.091836 0.048609 2 6 0 0.025407 -0.082337 1.558114 3 6 0 1.314711 0.009736 2.198618 4 1 0 1.278402 0.048145 3.290682 5 1 0 2.029963 -0.749291 1.860745 6 1 0 -0.769989 0.503846 2.013325 7 6 0 -1.363526 -0.029938 -0.623980 8 1 0 -1.943272 -0.914747 -0.333865 9 1 0 -1.914207 0.842671 -0.241903 10 6 0 -1.273793 0.058038 -2.152722 11 6 0 -2.642244 0.106245 -2.844075 12 1 0 -3.218069 -0.788369 -2.567197 13 1 0 -3.211250 0.965374 -2.460816 14 6 0 -2.544726 0.198997 -4.370459 15 1 0 -3.537338 0.227878 -4.834873 16 1 0 -2.005911 1.103922 -4.678137 17 1 0 -2.007134 -0.662738 -4.785563 18 1 0 -0.694058 0.949698 -2.435109 19 1 0 -0.707688 -0.805397 -2.533711 20 1 0 0.603368 0.799110 -0.219367 21 1 0 0.580463 -0.955732 -0.316958 22 1 0 1.796430 1.078778 1.748300 23 8 0 2.269641 2.258691 1.112750 24 6 0 1.343844 3.201783 1.484126 25 1 0 1.693539 3.911810 2.274745 26 1 0 1.002755 3.848845 0.642485 27 1 0 0.399358 2.761382 1.898167 28 35 0 -1.052527 -2.113763 2.148934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509615 0.000000 3 C 2.516996 1.442576 0.000000 4 H 3.484195 2.142151 1.093342 0.000000 5 H 2.792231 2.134164 1.096296 1.801518 0.000000 6 H 2.196188 1.087880 2.150454 2.456667 3.071378 7 C 1.530566 2.587164 3.891219 4.723395 4.266977 8 H 2.153724 2.854504 4.228782 4.944056 4.542058 9 H 2.158718 2.803178 4.132292 4.827337 4.744676 10 C 2.552706 3.934201 5.063285 6.012025 5.260657 11 C 3.929499 5.150844 6.410582 7.280802 6.685566 12 H 4.212799 5.294980 6.625411 7.431875 6.866589 13 H 4.217939 5.265496 6.565660 7.353776 7.006160 14 C 5.112640 6.467822 7.621276 8.563419 7.788128 15 H 6.044322 7.325276 8.547512 9.447132 8.762477 16 H 5.275949 6.665155 7.714501 8.683516 7.904407 17 H 5.269132 6.686578 7.763096 8.747904 7.776828 18 H 2.783750 4.186712 5.137130 6.122750 5.362948 19 H 2.773544 4.219394 5.210517 6.212620 5.177753 20 H 1.103515 2.066501 2.641169 3.652405 2.959660 21 H 1.097928 2.141682 2.792735 3.809193 2.624130 22 H 2.729619 2.126237 1.256062 1.926006 1.846353 23 O 3.429810 3.273430 2.673724 3.257676 3.108842 24 C 3.832482 3.539660 3.271163 3.635018 4.027851 25 H 4.880507 4.387417 3.921158 4.016512 4.691528 26 H 4.106985 4.153044 4.154229 4.640500 4.866432 27 H 3.422479 2.888289 2.915424 3.173873 3.871059 28 Br 3.102967 2.374385 3.180493 3.377968 3.383280 6 7 8 9 10 6 H 0.000000 7 C 2.755465 0.000000 8 H 2.983002 1.096886 0.000000 9 H 2.551488 1.100308 1.760063 0.000000 10 C 4.220013 1.533899 2.168583 2.162639 0.000000 11 C 5.220896 2.565636 2.798595 2.800653 1.533933 12 H 5.352018 2.791172 2.574655 3.125274 2.160649 13 H 5.117685 2.789031 3.109106 2.573121 2.161462 14 C 6.632897 3.934940 4.230397 4.225736 2.559980 15 H 7.391359 4.745898 4.909756 4.909979 3.513746 16 H 6.831050 4.258460 4.790787 4.444865 2.829768 17 H 7.008304 4.258338 4.459282 4.787456 2.826510 18 H 4.471365 2.165193 3.074397 2.512044 1.100405 19 H 4.732181 2.162992 2.525460 3.069886 1.100522 20 H 2.637840 2.172488 3.071773 2.518053 2.794778 21 H 3.063381 2.174961 2.524125 3.076242 2.799291 22 H 2.643349 4.103936 4.721751 4.217285 5.068152 23 O 3.623516 4.631841 5.469190 4.620041 5.297368 24 C 3.468026 4.713596 5.572795 4.377155 5.473739 25 H 4.213256 5.769369 6.582317 5.363671 6.577163 26 H 4.026268 4.716797 5.685433 4.281109 5.231259 27 H 2.545015 4.154570 4.897327 3.689707 5.149486 28 Br 2.636304 3.482542 2.897475 3.898603 4.823891 11 12 13 14 15 11 C 0.000000 12 H 1.099350 0.000000 13 H 1.099435 1.756980 0.000000 14 C 1.532307 2.163340 2.162944 0.000000 15 H 2.186153 2.505403 2.507265 1.096264 0.000000 16 H 2.182673 3.083206 2.527558 1.097213 1.771240 17 H 2.182677 2.530473 3.083033 1.097225 1.771201 18 H 2.161965 3.067402 2.517372 2.781026 3.790005 19 H 2.161000 2.510662 3.067371 2.785167 3.790768 20 H 4.231211 4.757707 4.427533 5.244254 6.226929 21 H 4.230834 4.418194 4.760658 5.247007 6.226458 22 H 6.460461 6.874225 6.542659 7.553732 8.515356 23 O 6.664540 7.276094 6.669573 7.581955 8.556835 24 C 6.648652 7.290102 6.427518 7.642897 8.520552 25 H 7.712564 8.346255 7.427246 8.712440 9.564523 26 H 6.280858 7.044230 5.975176 7.143922 7.982813 27 H 6.228158 6.754701 5.938254 7.384383 8.200612 28 Br 5.690850 5.356131 5.949031 7.076582 7.773746 16 17 18 19 20 16 H 0.000000 17 H 1.769923 0.000000 18 H 2.603059 3.138272 0.000000 19 H 3.151101 2.603795 1.757915 0.000000 20 H 5.175120 5.459108 2.572062 3.106364 0.000000 21 H 5.472786 5.172034 3.121158 2.568255 1.757702 22 H 7.467096 7.758308 4.870329 5.306256 2.318044 23 O 7.290281 7.849563 4.804610 5.616921 2.584836 24 C 7.320885 8.091513 4.958360 6.034011 3.036944 25 H 8.361383 9.190724 6.054539 7.151166 4.134969 26 H 6.700425 7.673169 4.555855 5.888617 3.194242 27 H 7.195850 7.885940 4.822347 5.795602 2.894146 28 Br 7.607321 7.148706 5.525101 4.874208 4.103129 21 22 23 24 25 21 H 0.000000 22 H 3.143739 0.000000 23 O 3.902550 1.421284 0.000000 24 C 4.594734 2.186726 1.372749 0.000000 25 H 5.625728 2.883366 2.101173 1.118706 0.000000 26 H 4.917602 3.086424 2.086800 1.115074 1.773533 27 H 4.330879 2.192129 2.089865 1.121355 1.772061 28 Br 3.176211 4.297603 5.588277 5.868526 6.623008 26 27 28 26 H 0.000000 27 H 1.767314 0.000000 28 Br 6.484309 5.092926 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -0.093467 0.444807 -0.501277 2 6 0 1.272891 0.219436 0.099731 3 6 0 2.390844 0.844185 -0.564269 4 1 0 3.356551 0.684016 -0.077289 5 1 0 2.452994 0.613599 -1.634238 6 1 0 1.296665 0.244154 1.187069 7 6 0 -1.288817 -0.086425 0.293433 8 1 0 -1.200930 -1.175958 0.384823 9 1 0 -1.250507 0.316381 1.316642 10 6 0 -2.635816 0.277742 -0.343609 11 6 0 -3.844815 -0.259591 0.432628 12 1 0 -3.766384 -1.353362 0.510626 13 1 0 -3.812121 0.122355 1.463068 14 6 0 -5.186771 0.112173 -0.206830 15 1 0 -6.029818 -0.288675 0.367964 16 1 0 -5.309550 1.200994 -0.264009 17 1 0 -5.261312 -0.282709 -1.227817 18 1 0 -2.717306 1.371852 -0.428308 19 1 0 -2.667343 -0.109684 -1.373199 20 1 0 -0.156090 1.542897 -0.590843 21 1 0 -0.109179 0.056746 -1.528218 22 1 0 2.101696 2.066433 -0.550319 23 8 0 1.632837 3.408151 -0.546706 24 6 0 1.496189 3.683723 0.791139 25 1 0 2.298984 4.336342 1.216710 26 1 0 0.539232 4.196033 1.046405 27 1 0 1.504058 2.768203 1.438595 28 35 0 1.514464 -2.142603 0.088866 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6194772 0.4357890 0.2679872 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 774.1140590817 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.50D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/524305/Gau-20685.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999922 -0.001198 -0.001185 -0.012387 Ang= -1.43 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= 14165787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 462. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2160 2026. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 462. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2160 2026. Error on total polarization charges = 0.01248 SCF Done: E(RB3LYP) = -2962.69833097 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0066 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 -0.000205910 -0.000100943 -0.000003361 2 6 -0.000042270 0.000171026 -0.000060049 3 6 0.000016069 -0.000137193 -0.000018634 4 1 0.000042535 -0.000059478 -0.000000555 5 1 -0.000005564 -0.000002862 -0.000026457 6 1 -0.000008943 -0.000010545 0.000008774 7 6 -0.000014934 -0.000045742 0.000020699 8 1 0.000026527 0.000036679 -0.000012680 9 1 -0.000019039 0.000008385 -0.000006088 10 6 0.000005151 0.000012270 0.000000855 11 6 -0.000007817 0.000011221 -0.000003777 12 1 -0.000012970 0.000013965 0.000022724 13 1 -0.000003693 0.000009866 -0.000008843 14 6 -0.000019140 -0.000011746 0.000008328 15 1 -0.000010519 0.000010370 0.000003361 16 1 0.000002230 -0.000008345 0.000003174 17 1 -0.000016904 -0.000008743 0.000003064 18 1 0.000008872 -0.000012925 0.000005545 19 1 -0.000022932 -0.000002131 -0.000014300 20 1 0.000159971 -0.000269692 -0.000478327 21 1 -0.000027013 -0.000029909 -0.000030670 22 1 -0.000094641 -0.000102955 -0.000068699 23 8 0.000399513 0.000618907 0.000852911 24 6 -0.000326076 0.000087030 -0.000185832 25 1 0.000129255 -0.000085442 -0.000013243 26 1 0.000018838 -0.000044485 -0.000090812 27 1 0.000033896 0.000034713 0.000054733 28 35 -0.000004494 -0.000081298 0.000038160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852911 RMS 0.000152084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001624692 RMS 0.000346196 Search for a saddle point. Step number 5 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02898 -0.00150 0.00201 0.00243 0.00262 Eigenvalues --- 0.00288 0.00322 0.00436 0.00869 0.01448 Eigenvalues --- 0.03029 0.03250 0.03347 0.03456 0.03581 Eigenvalues --- 0.03723 0.03950 0.03977 0.04039 0.04099 Eigenvalues --- 0.04115 0.04476 0.04717 0.04725 0.04997 Eigenvalues --- 0.05312 0.07040 0.07301 0.07525 0.07597 Eigenvalues --- 0.08099 0.09185 0.09497 0.09599 0.09651 Eigenvalues --- 0.10641 0.10807 0.11898 0.12052 0.12544 Eigenvalues --- 0.12722 0.13150 0.13635 0.13905 0.14031 Eigenvalues --- 0.16181 0.16517 0.18394 0.18713 0.18916 Eigenvalues --- 0.19813 0.20493 0.23083 0.24852 0.27008 Eigenvalues --- 0.27354 0.28402 0.28430 0.28811 0.29504 Eigenvalues --- 0.31020 0.32110 0.32287 0.32342 0.32453 Eigenvalues --- 0.32980 0.33198 0.33315 0.33513 0.33602 Eigenvalues --- 0.33761 0.34003 0.34451 0.34518 0.35719 Eigenvalues --- 0.35982 0.38695 0.42800 Eigenvectors required to have negative eigenvalues: R23 R7 R10 R5 D20 1 -0.70055 0.49083 0.36473 -0.11928 0.11797 D22 A50 D2 D8 A18 1 -0.10787 0.10589 0.08482 0.08010 -0.07872 RFO step: Lambda0=3.194087319D-06 Lambda=-1.52345860D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20363111 RMS(Int)= 0.02098292 Iteration 2 RMS(Cart)= 0.03863726 RMS(Int)= 0.00158090 Iteration 3 RMS(Cart)= 0.00185914 RMS(Int)= 0.00023168 Iteration 4 RMS(Cart)= 0.00000586 RMS(Int)= 0.00023165 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85276 0.00045 0.00000 0.00600 0.00600 2.85876 R2 2.89235 0.00009 0.00000 0.00290 0.00290 2.89525 R3 2.08534 -0.00002 0.00000 0.00247 0.00247 2.08781 R4 2.07478 0.00002 0.00000 -0.00048 -0.00048 2.07430 R5 2.72607 0.00046 0.00000 0.00580 0.00580 2.73188 R6 2.05579 0.00001 0.00000 0.00126 0.00126 2.05706 R7 4.48694 0.00008 0.00000 -0.01158 -0.01158 4.47536 R8 2.06612 -0.00000 0.00000 0.00103 0.00103 2.06714 R9 2.07170 0.00001 0.00000 0.00034 0.00034 2.07204 R10 2.37361 0.00034 0.00000 -0.02452 -0.02452 2.34909 R11 2.07281 -0.00005 0.00000 -0.00067 -0.00067 2.07214 R12 2.07928 0.00002 0.00000 0.00030 0.00030 2.07958 R13 2.89865 -0.00006 0.00000 -0.00153 -0.00153 2.89712 R14 2.89871 0.00007 0.00000 0.00084 0.00084 2.89955 R15 2.07946 -0.00001 0.00000 -0.00034 -0.00034 2.07912 R16 2.07968 -0.00001 0.00000 0.00001 0.00001 2.07970 R17 2.07747 0.00001 0.00000 0.00036 0.00036 2.07783 R18 2.07763 0.00001 0.00000 -0.00011 -0.00011 2.07752 R19 2.89564 -0.00004 0.00000 -0.00067 -0.00067 2.89497 R20 2.07164 0.00001 0.00000 0.00012 0.00012 2.07176 R21 2.07343 -0.00002 0.00000 -0.00009 -0.00009 2.07334 R22 2.07346 -0.00000 0.00000 -0.00021 -0.00021 2.07325 R23 2.68584 0.00036 0.00000 0.03784 0.03784 2.72368 R24 2.59412 -0.00000 0.00000 -0.00311 -0.00311 2.59102 R25 2.11405 -0.00003 0.00000 0.00366 0.00366 2.11771 R26 2.10718 0.00004 0.00000 -0.00085 -0.00085 2.10633 R27 2.11905 -0.00003 0.00000 0.00115 0.00115 2.12020 A1 2.03571 -0.00106 0.00000 -0.02575 -0.02578 2.00993 A2 1.80517 0.00075 0.00000 0.02171 0.02168 1.82684 A3 1.90982 0.00022 0.00000 0.00212 0.00198 1.91180 A4 1.92112 0.00008 0.00000 -0.00261 -0.00244 1.91868 A5 1.93029 0.00036 0.00000 0.00387 0.00377 1.93406 A6 1.84937 -0.00027 0.00000 0.00414 0.00406 1.85343 A7 2.04151 0.00162 0.00000 0.03280 0.03282 2.07433 A8 1.99798 -0.00042 0.00000 -0.00441 -0.00449 1.99349 A9 1.81190 -0.00076 0.00000 -0.00852 -0.00823 1.80367 A10 2.01893 -0.00074 0.00000 -0.01238 -0.01262 2.00631 A11 1.92823 -0.00040 0.00000 -0.02448 -0.02442 1.90382 A12 1.59575 0.00026 0.00000 0.00656 0.00638 1.60213 A13 1.99989 -0.00046 0.00000 -0.02386 -0.02361 1.97628 A14 1.98458 -0.00019 0.00000 0.00937 0.00804 1.99262 A15 1.81101 0.00151 0.00000 0.04046 0.04004 1.85105 A16 1.93245 0.00020 0.00000 -0.00510 -0.00457 1.92788 A17 1.91871 -0.00087 0.00000 -0.02782 -0.02734 1.89137 A18 1.80139 -0.00012 0.00000 0.01176 0.01134 1.81273 A19 1.90227 -0.00016 0.00000 -0.00190 -0.00185 1.90043 A20 1.90561 -0.00020 0.00000 -0.00356 -0.00362 1.90198 A21 1.96902 0.00061 0.00000 0.01563 0.01562 1.98464 A22 1.85809 0.00009 0.00000 -0.00092 -0.00093 1.85716 A23 1.91855 -0.00023 0.00000 -0.01225 -0.01224 1.90631 A24 1.90696 -0.00013 0.00000 0.00208 0.00205 1.90901 A25 1.98101 -0.00037 0.00000 -0.01002 -0.01002 1.97098 A26 1.91034 0.00015 0.00000 0.00732 0.00733 1.91767 A27 1.90723 0.00008 0.00000 -0.00121 -0.00124 1.90599 A28 1.90591 0.00010 0.00000 0.00243 0.00246 1.90837 A29 1.90448 0.00011 0.00000 0.00074 0.00071 1.90520 A30 1.85032 -0.00005 0.00000 0.00148 0.00148 1.85179 A31 1.90519 -0.00004 0.00000 -0.00153 -0.00153 1.90365 A32 1.90620 -0.00006 0.00000 -0.00164 -0.00165 1.90456 A33 1.97587 0.00016 0.00000 0.00434 0.00434 1.98022 A34 1.85149 0.00002 0.00000 -0.00064 -0.00064 1.85085 A35 1.91078 -0.00006 0.00000 -0.00174 -0.00174 1.90904 A36 1.91016 -0.00002 0.00000 0.00089 0.00089 1.91105 A37 1.94547 -0.00002 0.00000 -0.00157 -0.00157 1.94390 A38 1.93961 0.00001 0.00000 0.00160 0.00160 1.94121 A39 1.93960 -0.00001 0.00000 -0.00069 -0.00069 1.93891 A40 1.87981 0.00001 0.00000 -0.00013 -0.00013 1.87969 A41 1.87974 0.00001 0.00000 0.00005 0.00005 1.87979 A42 1.87658 0.00001 0.00000 0.00078 0.00078 1.87736 A43 1.79756 0.00049 0.00000 -0.01129 -0.01129 1.78627 A44 2.00030 -0.00024 0.00000 0.00611 0.00609 2.00639 A45 1.98314 -0.00010 0.00000 -0.01016 -0.01016 1.97299 A46 1.98025 0.00012 0.00000 0.00554 0.00553 1.98578 A47 1.83459 0.00013 0.00000 -0.00433 -0.00433 1.83026 A48 1.82513 0.00005 0.00000 -0.00103 -0.00106 1.82408 A49 1.82239 0.00006 0.00000 0.00374 0.00375 1.82614 A50 3.04201 0.00155 0.00000 0.06309 0.06279 3.10480 A51 3.17357 -0.00072 0.00000 -0.05161 -0.05143 3.12214 D1 -3.02471 -0.00011 0.00000 0.08684 0.08688 -2.93783 D2 -0.58162 0.00018 0.00000 0.10267 0.10280 -0.47882 D3 1.12980 -0.00002 0.00000 0.10457 0.10464 1.23444 D4 -0.91349 -0.00009 0.00000 0.08445 0.08432 -0.82917 D5 1.52960 0.00021 0.00000 0.10028 0.10024 1.62984 D6 -3.04216 0.00000 0.00000 0.10218 0.10208 -2.94008 D7 1.05140 0.00005 0.00000 0.10046 0.10043 1.15184 D8 -2.78870 0.00035 0.00000 0.11629 0.11636 -2.67234 D9 -1.07727 0.00015 0.00000 0.11819 0.11819 -0.95908 D10 -1.07796 0.00027 0.00000 0.05558 0.05560 -1.02236 D11 0.94514 0.00018 0.00000 0.05146 0.05148 0.99662 D12 3.06898 0.00027 0.00000 0.06204 0.06205 3.13103 D13 -3.12662 -0.00006 0.00000 0.04650 0.04646 -3.08015 D14 -1.10352 -0.00015 0.00000 0.04238 0.04235 -1.06117 D15 1.02032 -0.00005 0.00000 0.05296 0.05292 1.07324 D16 1.11892 0.00001 0.00000 0.04068 0.04071 1.15963 D17 -3.14117 -0.00008 0.00000 0.03657 0.03659 -3.10458 D18 -1.01733 0.00002 0.00000 0.04715 0.04716 -0.97017 D19 3.10667 0.00048 0.00000 -0.01375 -0.01375 3.09292 D20 -0.92947 0.00016 0.00000 -0.03450 -0.03449 -0.96395 D21 1.01450 0.00079 0.00000 0.00637 0.00651 1.02101 D22 0.67189 0.00004 0.00000 -0.03321 -0.03318 0.63870 D23 2.91894 -0.00028 0.00000 -0.05396 -0.05392 2.86502 D24 -1.42028 0.00034 0.00000 -0.01309 -0.01292 -1.43320 D25 -1.10957 0.00030 0.00000 -0.02116 -0.02134 -1.13091 D26 1.13748 -0.00002 0.00000 -0.04191 -0.04208 1.09540 D27 3.08145 0.00061 0.00000 -0.00104 -0.00108 3.08037 D28 1.04150 -0.00039 0.00000 0.15012 0.14887 1.19037 D29 -1.10284 -0.00031 0.00000 0.17483 0.17451 -0.92834 D30 3.09660 0.00024 0.00000 0.19533 0.19690 -2.98968 D31 3.13116 0.00000 0.00000 0.06025 0.06023 -3.09180 D32 -1.01796 -0.00001 0.00000 0.06186 0.06182 -0.95614 D33 1.00121 0.00005 0.00000 0.06704 0.06700 1.06822 D34 1.00406 -0.00004 0.00000 0.06076 0.06079 1.06485 D35 3.13813 -0.00005 0.00000 0.06237 0.06238 -3.08268 D36 -1.12588 0.00001 0.00000 0.06755 0.06756 -1.05832 D37 -1.02895 0.00006 0.00000 0.06766 0.06768 -0.96127 D38 1.10511 0.00005 0.00000 0.06927 0.06927 1.17438 D39 3.12429 0.00011 0.00000 0.07445 0.07446 -3.08444 D40 -1.01206 0.00007 0.00000 0.09667 0.09667 -0.91539 D41 1.00509 0.00003 0.00000 0.09415 0.09415 1.09925 D42 3.13808 0.00007 0.00000 0.09706 0.09706 -3.04805 D43 3.13461 0.00006 0.00000 0.09233 0.09233 -3.05624 D44 -1.13142 0.00002 0.00000 0.08982 0.08982 -1.04161 D45 1.00156 0.00006 0.00000 0.09272 0.09272 1.09428 D46 1.11941 0.00000 0.00000 0.08882 0.08882 1.20822 D47 3.13656 -0.00003 0.00000 0.08630 0.08630 -3.06032 D48 -1.01364 0.00000 0.00000 0.08921 0.08921 -0.92443 D49 3.13785 0.00000 0.00000 0.03203 0.03203 -3.11330 D50 -1.04823 0.00000 0.00000 0.03190 0.03190 -1.01633 D51 1.04085 0.00002 0.00000 0.03349 0.03349 1.07434 D52 1.00793 -0.00001 0.00000 0.03230 0.03230 1.04022 D53 3.10503 -0.00001 0.00000 0.03216 0.03216 3.13719 D54 -1.08907 0.00000 0.00000 0.03375 0.03375 -1.05532 D55 -1.01456 0.00002 0.00000 0.03355 0.03355 -0.98101 D56 1.08255 0.00002 0.00000 0.03341 0.03341 1.11596 D57 -3.11156 0.00003 0.00000 0.03500 0.03500 -3.07655 D58 1.82331 0.00009 0.00000 -0.26907 -0.26905 1.55426 D59 -2.34996 0.00001 0.00000 -0.27821 -0.27821 -2.62817 D60 -0.27161 0.00011 0.00000 -0.27668 -0.27671 -0.54832 Item Value Threshold Converged? Maximum Force 0.001625 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 1.017353 0.001800 NO RMS Displacement 0.227084 0.001200 NO Predicted change in Energy=-7.094377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052857 -0.108518 -0.059958 2 6 0 0.053196 -0.080150 1.452566 3 6 0 1.310937 0.080496 2.146957 4 1 0 1.199693 0.137044 3.233701 5 1 0 2.070580 -0.662914 1.877618 6 1 0 -0.784762 0.460298 1.889237 7 6 0 -1.328785 -0.000348 -0.713174 8 1 0 -1.954728 -0.827981 -0.358777 9 1 0 -1.814903 0.925702 -0.370906 10 6 0 -1.289258 -0.017684 -2.245655 11 6 0 -2.674180 0.161497 -2.881419 12 1 0 -3.366625 -0.574139 -2.447427 13 1 0 -3.070629 1.149902 -2.608451 14 6 0 -2.668523 0.016292 -4.406463 15 1 0 -3.667863 0.178630 -4.827058 16 1 0 -1.988972 0.741084 -4.871930 17 1 0 -2.339153 -0.986322 -4.706374 18 1 0 -0.615547 0.771523 -2.611382 19 1 0 -0.856181 -0.970504 -2.585866 20 1 0 0.677974 0.752964 -0.356111 21 1 0 0.580895 -1.004754 -0.410425 22 1 0 1.790361 1.154981 1.745839 23 8 0 2.293559 2.414009 1.256947 24 6 0 1.409179 3.312418 1.796080 25 1 0 1.684125 3.694400 2.813105 26 1 0 1.281441 4.227058 1.171982 27 1 0 0.370615 2.906301 1.919594 28 35 0 -0.893211 -2.170487 2.038616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512790 0.000000 3 C 2.547344 1.445648 0.000000 4 H 3.496244 2.129336 1.093885 0.000000 5 H 2.851800 2.142457 1.096476 1.799260 0.000000 6 H 2.196479 1.088549 2.145372 2.418706 3.068341 7 C 1.532099 2.570345 3.892945 4.689340 4.325146 8 H 2.153444 2.805704 4.215282 4.877248 4.607800 9 H 2.157505 2.797603 4.101814 4.764762 4.761989 10 C 2.566475 3.934834 5.105457 6.020146 5.357818 11 C 3.933228 5.126441 6.416563 7.238935 6.770586 12 H 4.196388 5.210484 6.589120 7.323405 6.948173 13 H 4.223104 5.269077 6.554056 7.307002 7.059968 14 C 5.129679 6.461059 7.667304 8.564449 7.900007 15 H 6.054045 7.303898 8.569420 9.416510 8.865134 16 H 5.295845 6.696576 7.783994 8.731192 8.000474 17 H 5.299192 6.669110 7.837691 8.765283 7.930908 18 H 2.780468 4.205739 5.179831 6.153264 5.424391 19 H 2.819500 4.234221 5.310425 6.270617 5.346329 20 H 1.104821 2.087041 2.667997 3.679443 2.988915 21 H 1.097674 2.145715 2.872443 3.868626 2.751574 22 H 2.806466 2.151581 1.243086 1.897055 1.844080 23 O 3.621895 3.358322 2.683831 3.207595 3.146809 24 C 4.121564 3.669634 3.252397 3.491938 4.030802 25 H 5.037629 4.331076 3.693687 3.614741 4.473328 26 H 4.671651 4.487689 4.259745 4.581002 5.003248 27 H 3.620598 3.039369 2.986817 3.175379 3.953599 28 Br 3.090432 2.368259 3.152289 3.336642 3.329077 6 7 8 9 10 6 H 0.000000 7 C 2.698278 0.000000 8 H 2.842895 1.096531 0.000000 9 H 2.527061 1.100466 1.759290 0.000000 10 C 4.192889 1.533088 2.158643 2.163553 0.000000 11 C 5.139878 2.556866 2.803641 2.761348 1.534376 12 H 5.151964 2.736724 2.533840 2.994880 2.160048 13 H 5.092145 2.819427 3.196606 2.575601 2.160593 14 C 6.586467 3.928811 4.195958 4.223910 2.563713 15 H 7.314385 4.735753 4.890156 4.883530 3.515671 16 H 6.873307 4.275608 4.778252 4.508171 2.821818 17 H 6.928992 4.235402 4.367431 4.767280 2.845291 18 H 4.514540 2.169720 3.070187 2.545969 1.100223 19 H 4.698813 2.161373 2.487377 3.069331 1.100530 20 H 2.695707 2.173029 3.070914 2.498898 2.834479 21 H 3.049564 2.178846 2.542303 3.077023 2.799973 22 H 2.671031 4.136497 4.731516 4.187016 5.176023 23 O 3.700383 4.778271 5.582921 4.663092 5.569374 24 C 3.599534 4.976668 5.753450 4.559271 5.891245 25 H 4.172331 5.929876 6.614682 5.481497 6.943459 26 H 4.355701 5.313949 6.194307 4.781925 6.025494 27 H 2.705319 4.274113 4.954095 3.734388 5.352959 28 Br 2.637253 3.531513 2.945613 4.030099 4.811070 11 12 13 14 15 11 C 0.000000 12 H 1.099541 0.000000 13 H 1.099377 1.756662 0.000000 14 C 1.531952 2.161892 2.163240 0.000000 15 H 2.184768 2.513971 2.494449 1.096327 0.000000 16 H 2.183476 3.083173 2.541742 1.097166 1.771170 17 H 2.181786 2.515638 3.082173 1.097117 1.771200 18 H 2.164029 3.066940 2.484070 2.829736 3.818033 19 H 2.161920 2.545310 3.066009 2.751895 3.774786 20 H 4.238390 4.742740 4.391197 5.305382 6.261431 21 H 4.249878 4.462928 4.775719 5.250674 6.241714 22 H 6.506201 6.867885 6.526032 7.683039 8.599328 23 O 6.846774 7.395208 6.731551 7.902248 8.806281 24 C 6.962839 7.478034 6.644174 8.121801 8.914199 25 H 7.993987 8.450070 7.646922 9.197618 9.968776 26 H 6.971785 7.599746 6.534606 8.028190 8.767774 27 H 6.313038 6.719472 5.952335 7.589962 8.322668 28 Br 5.728590 5.365696 6.112395 7.033690 7.768817 16 17 18 19 20 16 H 0.000000 17 H 1.770301 0.000000 18 H 2.645241 3.232620 0.000000 19 H 3.072270 2.587666 1.758754 0.000000 20 H 5.244556 5.572518 2.599959 3.208704 0.000000 21 H 5.436653 5.194439 3.070968 2.607471 1.761234 22 H 7.632139 7.954189 4.992074 5.503230 2.411891 23 O 7.661716 8.281634 5.111225 6.011905 2.823321 24 C 7.913378 8.649339 5.475526 6.532743 3.423068 25 H 9.015180 9.728231 6.576987 7.573861 4.439404 26 H 7.705615 8.651191 5.463802 6.760585 3.842990 27 H 7.508703 8.148547 5.104854 6.069087 3.148041 28 Br 7.578496 6.999135 5.509537 4.777778 4.092665 21 22 23 24 25 21 H 0.000000 22 H 3.282794 0.000000 23 O 4.171484 1.441310 0.000000 24 C 4.918606 2.191428 1.371106 0.000000 25 H 5.804335 2.756627 2.105336 1.120644 0.000000 26 H 5.510593 3.166381 2.078160 1.114622 1.771768 27 H 4.557363 2.261193 2.092647 1.121964 1.773349 28 Br 3.087026 4.283225 5.637740 5.951644 6.452859 26 27 28 26 H 0.000000 27 H 1.770007 0.000000 28 Br 6.812397 5.233087 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -0.105654 0.428467 -0.556925 2 6 0 1.217660 0.079626 0.087810 3 6 0 2.438604 0.550164 -0.526834 4 1 0 3.336326 0.287127 0.040168 5 1 0 2.551593 0.262137 -1.578754 6 1 0 1.207635 0.115798 1.175711 7 6 0 -1.343526 0.135963 0.297149 8 1 0 -1.358981 -0.931904 0.545745 9 1 0 -1.255345 0.676127 1.251860 10 6 0 -2.664674 0.515345 -0.381818 11 6 0 -3.886996 0.279960 0.515307 12 1 0 -3.862654 -0.752764 0.891976 13 1 0 -3.814292 0.928024 1.400381 14 6 0 -5.221447 0.531055 -0.193966 15 1 0 -6.069214 0.380961 0.484780 16 1 0 -5.279844 1.556852 -0.578807 17 1 0 -5.350593 -0.149583 -1.044682 18 1 0 -2.636992 1.571066 -0.690329 19 1 0 -2.777473 -0.070079 -1.306870 20 1 0 -0.038780 1.511508 -0.764721 21 1 0 -0.179896 -0.066652 -1.533774 22 1 0 2.348740 1.789398 -0.565365 23 8 0 2.198547 3.222842 -0.572776 24 6 0 2.265091 3.531475 0.761484 25 1 0 3.297653 3.726829 1.150710 26 1 0 1.681770 4.443098 1.028058 27 1 0 1.858963 2.728982 1.432207 28 35 0 1.215961 -2.288628 0.092305 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6062460 0.4243020 0.2616120 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 769.1805821179 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/524305/Gau-20685.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997956 0.008618 -0.003519 0.063223 Ang= 7.33 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= 14652300. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 480. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1420 500. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 5.72D-13 for 1825 1789. Error on total polarization charges = 0.01242 SCF Done: E(RB3LYP) = -2962.69719201 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0066 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 0.001240905 0.000409762 0.000234009 2 6 0.000290786 -0.000791357 0.001650592 3 6 -0.000269309 -0.000874082 -0.000697684 4 1 0.000820246 -0.000781875 0.000090460 5 1 -0.000299263 0.000123366 -0.000806475 6 1 0.000133268 0.000615025 -0.000578916 7 6 0.000086217 -0.000041112 0.000110395 8 1 -0.000056527 -0.000345115 0.000729930 9 1 0.000264002 0.000022561 -0.000159756 10 6 0.000169716 -0.000364105 -0.000119853 11 6 -0.000138529 0.000031384 -0.000038431 12 1 0.000026696 -0.000049883 -0.000188785 13 1 -0.000037725 -0.000084172 0.000111964 14 6 0.000017108 0.000153846 -0.000032216 15 1 0.000048549 -0.000046521 -0.000047238 16 1 0.000001508 0.000091772 -0.000009725 17 1 0.000129229 0.000056492 -0.000046105 18 1 -0.000063208 0.000046071 -0.000034254 19 1 0.000141388 0.000072024 0.000147163 20 1 -0.001151665 -0.000756588 0.000582023 21 1 0.000097236 0.000399225 -0.000234197 22 1 -0.001162729 0.001197434 0.000057483 23 8 0.001282543 -0.000128750 0.000497722 24 6 -0.000216292 -0.000247923 -0.000891656 25 1 -0.000030702 0.000269223 -0.000116009 26 1 -0.000589438 -0.000083486 -0.000230798 27 1 0.000068633 0.000280517 0.000609547 28 35 -0.000802645 0.000826266 -0.000589189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650592 RMS 0.000501568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003106243 RMS 0.000649447 Search for a saddle point. Step number 6 out of a maximum of 148 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 --- -0.02899 0.00173 0.00209 0.00243 0.00268 Eigenvalues --- 0.00301 0.00350 0.00457 0.00891 0.01448 Eigenvalues --- 0.03044 0.03254 0.03367 0.03456 0.03588 Eigenvalues --- 0.03725 0.03950 0.03977 0.04040 0.04099 Eigenvalues --- 0.04123 0.04558 0.04717 0.04725 0.04997 Eigenvalues --- 0.05315 0.07040 0.07300 0.07526 0.07597 Eigenvalues --- 0.08104 0.09239 0.09499 0.09599 0.09654 Eigenvalues --- 0.10689 0.10923 0.11904 0.12076 0.12544 Eigenvalues --- 0.12731 0.13165 0.13638 0.13920 0.14037 Eigenvalues --- 0.16181 0.16524 0.18402 0.18723 0.18916 Eigenvalues --- 0.19814 0.20507 0.23085 0.24870 0.27008 Eigenvalues --- 0.27354 0.28402 0.28432 0.28812 0.29504 Eigenvalues --- 0.31020 0.32111 0.32301 0.32343 0.32453 Eigenvalues --- 0.32980 0.33200 0.33315 0.33513 0.33604 Eigenvalues --- 0.33761 0.34004 0.34451 0.34518 0.35720 Eigenvalues --- 0.35987 0.38725 0.42800 Eigenvectors required to have negative eigenvalues: R23 R7 R10 R5 D20 1 0.70109 -0.49088 -0.36515 0.11937 -0.11815 D22 A50 D2 A18 D8 1 0.10647 -0.10568 -0.08257 0.08044 -0.07761 RFO step: Lambda0=5.757617610D-06 Lambda=-1.61939335D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12497359 RMS(Int)= 0.00773159 Iteration 2 RMS(Cart)= 0.00952246 RMS(Int)= 0.00011233 Iteration 3 RMS(Cart)= 0.00008875 RMS(Int)= 0.00009411 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85876 -0.00099 0.00000 -0.00272 -0.00272 2.85604 R2 2.89525 -0.00075 0.00000 -0.00193 -0.00193 2.89332 R3 2.08781 -0.00140 0.00000 -0.00341 -0.00341 2.08440 R4 2.07430 -0.00020 0.00000 0.00009 0.00009 2.07439 R5 2.73188 -0.00109 0.00000 -0.00398 -0.00398 2.72789 R6 2.05706 -0.00003 0.00000 -0.00114 -0.00114 2.05592 R7 4.47536 -0.00055 0.00000 0.00241 0.00241 4.47777 R8 2.06714 -0.00003 0.00000 -0.00059 -0.00059 2.06656 R9 2.07204 -0.00009 0.00000 -0.00027 -0.00027 2.07177 R10 2.34909 0.00089 0.00000 0.01668 0.01668 2.36577 R11 2.07214 0.00053 0.00000 0.00073 0.00073 2.07288 R12 2.07958 -0.00015 0.00000 -0.00032 -0.00032 2.07926 R13 2.89712 0.00027 0.00000 0.00106 0.00106 2.89817 R14 2.89955 0.00008 0.00000 -0.00042 -0.00042 2.89913 R15 2.07912 0.00001 0.00000 0.00029 0.00029 2.07941 R16 2.07970 -0.00005 0.00000 -0.00011 -0.00011 2.07959 R17 2.07783 -0.00006 0.00000 -0.00025 -0.00025 2.07758 R18 2.07752 -0.00004 0.00000 0.00000 0.00000 2.07752 R19 2.89497 0.00011 0.00000 0.00049 0.00049 2.89546 R20 2.07176 -0.00003 0.00000 -0.00010 -0.00010 2.07166 R21 2.07334 0.00007 0.00000 0.00014 0.00014 2.07349 R22 2.07325 0.00000 0.00000 0.00009 0.00009 2.07334 R23 2.72368 0.00030 0.00000 -0.02029 -0.02028 2.70340 R24 2.59102 0.00040 0.00000 0.00167 0.00167 2.59269 R25 2.11771 -0.00002 0.00000 -0.00219 -0.00219 2.11552 R26 2.10633 0.00013 0.00000 0.00106 0.00106 2.10739 R27 2.12020 -0.00010 0.00000 -0.00071 -0.00071 2.11950 A1 2.00993 0.00095 0.00000 0.01624 0.01623 2.02616 A2 1.82684 -0.00054 0.00000 -0.00985 -0.00987 1.81698 A3 1.91180 0.00004 0.00000 -0.00176 -0.00178 1.91001 A4 1.91868 -0.00001 0.00000 0.00066 0.00070 1.91937 A5 1.93406 -0.00066 0.00000 -0.00438 -0.00440 1.92966 A6 1.85343 0.00019 0.00000 -0.00252 -0.00255 1.85088 A7 2.07433 -0.00311 0.00000 -0.02433 -0.02429 2.05004 A8 1.99349 0.00109 0.00000 0.00386 0.00383 1.99732 A9 1.80367 -0.00025 0.00000 0.00319 0.00336 1.80704 A10 2.00631 0.00135 0.00000 0.01027 0.01014 2.01645 A11 1.90382 0.00236 0.00000 0.02100 0.02101 1.92483 A12 1.60213 -0.00075 0.00000 -0.00683 -0.00694 1.59519 A13 1.97628 0.00118 0.00000 0.01744 0.01750 1.99378 A14 1.99262 -0.00008 0.00000 -0.00616 -0.00668 1.98593 A15 1.85105 -0.00242 0.00000 -0.02564 -0.02579 1.82526 A16 1.92788 -0.00042 0.00000 0.00179 0.00203 1.92990 A17 1.89137 0.00082 0.00000 0.01291 0.01313 1.90450 A18 1.81273 0.00086 0.00000 -0.00229 -0.00243 1.81030 A19 1.90043 -0.00005 0.00000 -0.00017 -0.00014 1.90029 A20 1.90198 0.00054 0.00000 0.00262 0.00259 1.90457 A21 1.98464 -0.00145 0.00000 -0.01133 -0.01133 1.97331 A22 1.85716 -0.00018 0.00000 0.00153 0.00153 1.85868 A23 1.90631 0.00100 0.00000 0.00970 0.00970 1.91601 A24 1.90901 0.00021 0.00000 -0.00155 -0.00157 1.90744 A25 1.97098 0.00102 0.00000 0.00760 0.00760 1.97858 A26 1.91767 -0.00050 0.00000 -0.00590 -0.00590 1.91177 A27 1.90599 -0.00018 0.00000 0.00106 0.00104 1.90702 A28 1.90837 -0.00030 0.00000 -0.00243 -0.00241 1.90595 A29 1.90520 -0.00023 0.00000 0.00008 0.00006 1.90526 A30 1.85179 0.00015 0.00000 -0.00090 -0.00090 1.85089 A31 1.90365 0.00013 0.00000 0.00146 0.00146 1.90512 A32 1.90456 0.00018 0.00000 0.00100 0.00099 1.90555 A33 1.98022 -0.00045 0.00000 -0.00333 -0.00333 1.97689 A34 1.85085 -0.00007 0.00000 0.00044 0.00044 1.85129 A35 1.90904 0.00020 0.00000 0.00152 0.00152 1.91056 A36 1.91105 0.00003 0.00000 -0.00083 -0.00084 1.91021 A37 1.94390 0.00011 0.00000 0.00124 0.00124 1.94514 A38 1.94121 -0.00008 0.00000 -0.00135 -0.00135 1.93986 A39 1.93891 0.00006 0.00000 0.00062 0.00062 1.93954 A40 1.87969 -0.00003 0.00000 -0.00007 -0.00007 1.87961 A41 1.87979 -0.00003 0.00000 0.00010 0.00010 1.87989 A42 1.87736 -0.00003 0.00000 -0.00058 -0.00058 1.87678 A43 1.78627 0.00033 0.00000 0.01147 0.01147 1.79774 A44 2.00639 0.00009 0.00000 -0.00420 -0.00421 2.00218 A45 1.97299 0.00018 0.00000 0.00700 0.00700 1.97999 A46 1.98578 0.00049 0.00000 -0.00176 -0.00177 1.98401 A47 1.83026 -0.00005 0.00000 0.00290 0.00290 1.83316 A48 1.82408 -0.00045 0.00000 -0.00082 -0.00083 1.82325 A49 1.82614 -0.00038 0.00000 -0.00326 -0.00326 1.82288 A50 3.10480 -0.00191 0.00000 -0.03672 -0.03684 3.06795 A51 3.12214 0.00149 0.00000 0.04170 0.04174 3.16388 D1 -2.93783 -0.00002 0.00000 -0.04574 -0.04574 -2.98357 D2 -0.47882 -0.00036 0.00000 -0.05560 -0.05555 -0.53437 D3 1.23444 -0.00100 0.00000 -0.06064 -0.06063 1.17381 D4 -0.82917 0.00013 0.00000 -0.04234 -0.04238 -0.87155 D5 1.62984 -0.00020 0.00000 -0.05220 -0.05219 1.57765 D6 -2.94008 -0.00084 0.00000 -0.05724 -0.05728 -2.99736 D7 1.15184 0.00010 0.00000 -0.05095 -0.05096 1.10088 D8 -2.67234 -0.00024 0.00000 -0.06080 -0.06077 -2.73311 D9 -0.95908 -0.00088 0.00000 -0.06584 -0.06585 -1.02493 D10 -1.02236 -0.00007 0.00000 -0.01311 -0.01309 -1.03545 D11 0.99662 -0.00002 0.00000 -0.00995 -0.00994 0.98668 D12 3.13103 -0.00033 0.00000 -0.01777 -0.01776 3.11327 D13 -3.08015 0.00001 0.00000 -0.01162 -0.01163 -3.09178 D14 -1.06117 0.00007 0.00000 -0.00846 -0.00847 -1.06964 D15 1.07324 -0.00025 0.00000 -0.01628 -0.01630 1.05695 D16 1.15963 0.00018 0.00000 -0.00629 -0.00629 1.15334 D17 -3.10458 0.00024 0.00000 -0.00313 -0.00313 -3.10771 D18 -0.97017 -0.00008 0.00000 -0.01095 -0.01096 -0.98113 D19 3.09292 0.00018 0.00000 0.03142 0.03143 3.12434 D20 -0.96395 0.00057 0.00000 0.04411 0.04412 -0.91983 D21 1.02101 0.00008 0.00000 0.02237 0.02246 1.04348 D22 0.63870 0.00063 0.00000 0.04387 0.04389 0.68260 D23 2.86502 0.00102 0.00000 0.05656 0.05659 2.92161 D24 -1.43320 0.00053 0.00000 0.03482 0.03493 -1.39827 D25 -1.13091 -0.00037 0.00000 0.03598 0.03586 -1.09505 D26 1.09540 0.00002 0.00000 0.04867 0.04856 1.14396 D27 3.08037 -0.00047 0.00000 0.02693 0.02690 3.10727 D28 1.19037 0.00017 0.00000 -0.12633 -0.12679 1.06358 D29 -0.92834 -0.00050 0.00000 -0.14661 -0.14680 -1.07513 D30 -2.98968 -0.00124 0.00000 -0.15991 -0.15927 3.13424 D31 -3.09180 -0.00004 0.00000 -0.02246 -0.02248 -3.11427 D32 -0.95614 -0.00009 0.00000 -0.02461 -0.02463 -0.98077 D33 1.06822 -0.00030 0.00000 -0.02841 -0.02843 1.03978 D34 1.06485 0.00028 0.00000 -0.02162 -0.02160 1.04326 D35 -3.08268 0.00023 0.00000 -0.02376 -0.02375 -3.10643 D36 -1.05832 0.00002 0.00000 -0.02757 -0.02756 -1.08588 D37 -0.96127 -0.00019 0.00000 -0.02804 -0.02803 -0.98930 D38 1.17438 -0.00024 0.00000 -0.03019 -0.03018 1.14420 D39 -3.08444 -0.00045 0.00000 -0.03399 -0.03399 -3.11843 D40 -0.91539 -0.00036 0.00000 -0.04949 -0.04949 -0.96488 D41 1.09925 -0.00026 0.00000 -0.04762 -0.04762 1.05163 D42 -3.04805 -0.00041 0.00000 -0.05024 -0.05024 -3.09829 D43 -3.05624 -0.00019 0.00000 -0.04537 -0.04537 -3.10161 D44 -1.04161 -0.00010 0.00000 -0.04350 -0.04349 -1.08510 D45 1.09428 -0.00024 0.00000 -0.04612 -0.04612 1.04816 D46 1.20822 -0.00007 0.00000 -0.04299 -0.04299 1.16523 D47 -3.06032 0.00002 0.00000 -0.04112 -0.04112 -3.10144 D48 -0.92443 -0.00012 0.00000 -0.04375 -0.04374 -0.96818 D49 -3.11330 0.00000 0.00000 -0.01318 -0.01318 -3.12648 D50 -1.01633 -0.00002 0.00000 -0.01335 -0.01335 -1.02968 D51 1.07434 -0.00007 0.00000 -0.01456 -0.01457 1.05977 D52 1.04022 -0.00001 0.00000 -0.01389 -0.01389 1.02634 D53 3.13719 -0.00003 0.00000 -0.01406 -0.01406 3.12313 D54 -1.05532 -0.00008 0.00000 -0.01528 -0.01528 -1.07060 D55 -0.98101 -0.00005 0.00000 -0.01481 -0.01480 -0.99581 D56 1.11596 -0.00007 0.00000 -0.01498 -0.01497 1.10099 D57 -3.07655 -0.00013 0.00000 -0.01619 -0.01619 -3.09275 D58 1.55426 0.00075 0.00000 0.17790 0.17791 1.73217 D59 -2.62817 0.00090 0.00000 0.18410 0.18410 -2.44407 D60 -0.54832 0.00090 0.00000 0.18371 0.18370 -0.36461 Item Value Threshold Converged? Maximum Force 0.003106 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.627717 0.001800 NO RMS Displacement 0.127804 0.001200 NO Predicted change in Energy=-1.000435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032009 -0.100101 0.003152 2 6 0 0.048509 -0.089734 1.514376 3 6 0 1.331906 0.024485 2.165262 4 1 0 1.281158 0.043851 3.257487 5 1 0 2.066768 -0.715337 1.826752 6 1 0 -0.760291 0.478054 1.969444 7 6 0 -1.346737 -0.005373 -0.655856 8 1 0 -1.957822 -0.853673 -0.323905 9 1 0 -1.854587 0.903606 -0.300184 10 6 0 -1.280013 0.018142 -2.187871 11 6 0 -2.655194 0.151343 -2.854779 12 1 0 -3.310076 -0.655281 -2.495357 13 1 0 -3.124236 1.091351 -2.530720 14 6 0 -2.591842 0.113947 -4.385224 15 1 0 -3.587253 0.226623 -4.830513 16 1 0 -1.958838 0.920981 -4.775022 17 1 0 -2.172793 -0.835729 -4.740591 18 1 0 -0.636909 0.848757 -2.515476 19 1 0 -0.793328 -0.902267 -2.544265 20 1 0 0.644900 0.772691 -0.278357 21 1 0 0.574085 -0.982029 -0.362011 22 1 0 1.796560 1.112919 1.756990 23 8 0 2.274060 2.339370 1.196313 24 6 0 1.342648 3.254554 1.617348 25 1 0 1.646784 3.853958 2.512593 26 1 0 1.079214 4.009319 0.839809 27 1 0 0.360522 2.796906 1.907091 28 35 0 -0.987110 -2.140535 2.094381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511350 0.000000 3 C 2.525860 1.443539 0.000000 4 H 3.488809 2.139090 1.093575 0.000000 5 H 2.800763 2.135960 1.096334 1.800153 0.000000 6 H 2.197341 1.087946 2.149734 2.452571 3.071938 7 C 1.531080 2.581421 3.890337 4.714075 4.280117 8 H 2.152734 2.826348 4.217751 4.911508 4.565280 9 H 2.158399 2.810895 4.123714 4.819658 4.745720 10 C 2.556553 3.934875 5.076606 6.017656 5.277890 11 C 3.930910 5.143699 6.412010 7.270916 6.705579 12 H 4.209550 5.260979 6.612976 7.393472 6.898890 13 H 4.219236 5.274854 6.561071 7.349020 7.014143 14 C 5.117446 6.466701 7.636273 8.568318 7.808905 15 H 6.047324 7.319595 8.554522 9.441958 8.784897 16 H 5.276081 6.678886 7.733062 8.705638 7.903572 17 H 5.282556 6.679469 7.791899 8.756294 7.817823 18 H 2.773314 4.194076 5.144411 6.136282 5.348944 19 H 2.795351 4.223916 5.249298 6.233695 5.226938 20 H 1.103017 2.076862 2.646330 3.665819 2.944048 21 H 1.097720 2.143187 2.823911 3.827943 2.662688 22 H 2.767852 2.135631 1.251910 1.913122 1.849432 23 O 3.521568 3.309803 2.680524 3.240941 3.125965 24 C 3.946785 3.587432 3.276228 3.605891 4.040821 25 H 4.953723 4.370770 3.858063 3.899419 4.639528 26 H 4.322495 4.280144 4.207087 4.648751 4.926631 27 H 3.482176 2.929892 2.948992 3.201632 3.905583 28 Br 3.094385 2.369535 3.173354 3.356993 3.380679 6 7 8 9 10 6 H 0.000000 7 C 2.733097 0.000000 8 H 2.909816 1.096919 0.000000 9 H 2.555346 1.100298 1.760469 0.000000 10 C 4.214843 1.533648 2.166531 2.162763 0.000000 11 C 5.193315 2.563568 2.810997 2.780795 1.534155 12 H 5.265007 2.767824 2.565766 3.060614 2.160834 13 H 5.120141 2.806675 3.164439 2.573431 2.161130 14 C 6.623364 3.933536 4.222864 4.225476 2.560944 15 H 7.368470 4.743574 4.912392 4.897379 3.514310 16 H 6.864439 4.266185 4.791852 4.476086 2.822990 17 H 6.981816 4.249344 4.421951 4.779514 2.835936 18 H 4.501906 2.166006 3.073445 2.528491 1.100376 19 H 4.720164 2.162584 2.507669 3.069747 1.100469 20 H 2.667206 2.171291 3.069413 2.503008 2.814405 21 H 3.057464 2.174801 2.535445 3.075368 2.787792 22 H 2.643044 4.117368 4.721546 4.196029 5.121110 23 O 3.642735 4.694520 5.515017 4.620244 5.428833 24 C 3.500754 4.798684 5.615968 4.407516 5.642021 25 H 4.181597 5.821913 6.572724 5.373630 6.736021 26 H 4.138803 4.923413 5.850343 4.421790 5.537354 27 H 2.576273 4.163676 4.866086 3.655593 5.213597 28 Br 2.631362 3.500293 2.906270 3.969037 4.804515 11 12 13 14 15 11 C 0.000000 12 H 1.099408 0.000000 13 H 1.099377 1.756847 0.000000 14 C 1.532212 2.163139 2.162856 0.000000 15 H 2.185847 2.511481 2.500238 1.096276 0.000000 16 H 2.182794 3.083394 2.534575 1.097242 1.771143 17 H 2.182501 2.523302 3.082598 1.097166 1.771263 18 H 2.162172 3.067305 2.499176 2.803152 3.801444 19 H 2.161726 2.529312 3.067219 2.767033 3.782504 20 H 4.232569 4.753528 4.402394 5.270369 6.239505 21 H 4.233989 4.443494 4.762330 5.235503 6.224555 22 H 6.481601 6.876534 6.526803 7.614644 8.553722 23 O 6.745099 7.333413 6.677569 7.731951 8.668410 24 C 6.753708 7.338188 6.468305 7.834187 8.662979 25 H 7.811853 8.365600 7.471923 8.918156 9.719769 26 H 6.517650 7.221336 6.127315 7.480076 8.260584 27 H 6.226472 6.691221 5.894627 7.450365 8.221107 28 Br 5.703454 5.354236 6.033569 7.045788 7.766488 16 17 18 19 20 16 H 0.000000 17 H 1.770026 0.000000 18 H 2.618828 3.185524 0.000000 19 H 3.107881 2.594455 1.758232 0.000000 20 H 5.198215 5.517058 2.579442 3.163593 0.000000 21 H 5.432478 5.170948 3.075011 2.576512 1.758140 22 H 7.537045 7.859488 4.923974 5.410110 2.363200 23 O 7.455609 8.068617 4.947024 5.823144 2.698759 24 C 7.563582 8.337393 5.175591 6.257841 3.200031 25 H 8.643622 9.444099 6.287127 7.358508 4.276375 26 H 7.091821 8.074088 4.918554 6.251563 3.451766 27 H 7.317730 7.987828 4.934496 5.901679 2.992407 28 Br 7.583260 7.058697 5.505387 4.804987 4.096368 21 22 23 24 25 21 H 0.000000 22 H 3.220779 0.000000 23 O 4.043511 1.430576 0.000000 24 C 4.738902 2.193659 1.371992 0.000000 25 H 5.727199 2.847221 2.102390 1.119485 0.000000 26 H 5.158787 3.121689 2.084102 1.115184 1.773268 27 H 4.413024 2.218231 2.091930 1.121590 1.771571 28 Br 3.132624 4.295069 5.613494 5.895958 6.560965 26 27 28 26 H 0.000000 27 H 1.767924 0.000000 28 Br 6.607901 5.121476 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -0.093617 0.436084 -0.530138 2 6 0 1.258902 0.152934 0.081985 3 6 0 2.417170 0.707561 -0.577266 4 1 0 3.365818 0.484676 -0.080985 5 1 0 2.475342 0.467322 -1.645371 6 1 0 1.276928 0.187079 1.169246 7 6 0 -1.309710 0.020980 0.302336 8 1 0 -1.262061 -1.059404 0.485991 9 1 0 -1.255424 0.508024 1.287474 10 6 0 -2.644130 0.375564 -0.365249 11 6 0 -3.866980 -0.002960 0.480322 12 1 0 -3.816218 -1.072570 0.729430 13 1 0 -3.824298 0.534958 1.438159 14 6 0 -5.199406 0.296913 -0.214220 15 1 0 -6.051786 0.029609 0.421247 16 1 0 -5.287160 1.362937 -0.458827 17 1 0 -5.292325 -0.265958 -1.151405 18 1 0 -2.672752 1.454321 -0.580404 19 1 0 -2.708271 -0.130897 -1.340141 20 1 0 -0.096395 1.528544 -0.682358 21 1 0 -0.141756 -0.010012 -1.531971 22 1 0 2.226696 1.944790 -0.561093 23 8 0 1.901555 3.337873 -0.548850 24 6 0 1.821474 3.624418 0.790493 25 1 0 2.735658 4.105639 1.221701 26 1 0 0.983277 4.313654 1.047427 27 1 0 1.649415 2.722441 1.434541 28 35 0 1.376590 -2.213632 0.096530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6119688 0.4325003 0.2658531 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 772.2358734886 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/524305/Gau-20685.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999391 -0.004140 0.002332 -0.034561 Ang= -4.00 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= 14217987. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 160. Iteration 1 A*A^-1 deviation from orthogonality is 5.28D-15 for 1574 248. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 160. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-14 for 1503 1475. Error on total polarization charges = 0.01257 SCF Done: E(RB3LYP) = -2962.69825496 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0066 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 0.000137045 -0.000217986 0.000023502 2 6 -0.000055042 0.000117465 0.000054944 3 6 -0.000141935 -0.000025717 0.000100869 4 1 0.000134113 -0.000149520 -0.000011020 5 1 -0.000048017 0.000037536 -0.000267802 6 1 0.000117628 0.000234259 -0.000061003 7 6 -0.000011423 -0.000002897 0.000088296 8 1 -0.000061400 -0.000044503 -0.000021750 9 1 0.000058981 0.000011632 0.000025768 10 6 -0.000014778 -0.000002037 -0.000000034 11 6 -0.000000494 -0.000027487 -0.000001247 12 1 0.000007208 -0.000047401 -0.000095891 13 1 -0.000009926 -0.000038421 0.000096105 14 6 0.000006789 0.000095102 0.000000987 15 1 -0.000000348 -0.000033603 -0.000001872 16 1 -0.000026709 0.000029082 -0.000002929 17 1 0.000044146 0.000019471 -0.000005613 18 1 -0.000013428 -0.000024212 -0.000092427 19 1 0.000024071 -0.000019485 0.000085830 20 1 -0.000097659 0.000265765 0.000226650 21 1 0.000125711 0.000039046 0.000024053 22 1 -0.000301833 -0.000034951 -0.000310877 23 8 0.000420504 -0.000159686 0.000597203 24 6 -0.000181951 -0.000054004 -0.000453979 25 1 0.000053918 0.000194797 -0.000067084 26 1 -0.000155300 -0.000125145 -0.000037744 27 1 0.000058931 -0.000127112 0.000129832 28 35 -0.000068803 0.000090011 -0.000022767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597203 RMS 0.000140383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693466 RMS 0.000164809 Search for a saddle point. Step number 7 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02898 0.00125 0.00185 0.00233 0.00265 Eigenvalues --- 0.00296 0.00342 0.00456 0.00939 0.01448 Eigenvalues --- 0.03033 0.03251 0.03354 0.03453 0.03587 Eigenvalues --- 0.03721 0.03950 0.03977 0.04041 0.04098 Eigenvalues --- 0.04123 0.04510 0.04717 0.04725 0.04997 Eigenvalues --- 0.05314 0.07040 0.07301 0.07526 0.07597 Eigenvalues --- 0.08101 0.09239 0.09499 0.09599 0.09655 Eigenvalues --- 0.10691 0.10913 0.11905 0.12078 0.12544 Eigenvalues --- 0.12724 0.13166 0.13638 0.13911 0.14034 Eigenvalues --- 0.16181 0.16525 0.18385 0.18721 0.18906 Eigenvalues --- 0.19801 0.20509 0.23085 0.24861 0.27008 Eigenvalues --- 0.27354 0.28402 0.28432 0.28812 0.29504 Eigenvalues --- 0.31020 0.32111 0.32302 0.32343 0.32453 Eigenvalues --- 0.32980 0.33200 0.33315 0.33513 0.33604 Eigenvalues --- 0.33761 0.34004 0.34451 0.34518 0.35720 Eigenvalues --- 0.35986 0.38711 0.42800 Eigenvectors required to have negative eigenvalues: R23 R7 R10 R5 D20 1 -0.70104 0.49105 0.36504 -0.11937 0.11743 D22 A50 D2 A18 D8 1 -0.10800 0.10537 0.08234 -0.07955 0.07730 RFO step: Lambda0=2.812717082D-07 Lambda=-5.76373014D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14251023 RMS(Int)= 0.00865585 Iteration 2 RMS(Cart)= 0.01204218 RMS(Int)= 0.00007901 Iteration 3 RMS(Cart)= 0.00012290 RMS(Int)= 0.00001628 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85604 -0.00035 0.00000 -0.00384 -0.00384 2.85219 R2 2.89332 -0.00004 0.00000 -0.00066 -0.00066 2.89266 R3 2.08440 0.00010 0.00000 0.00126 0.00126 2.08566 R4 2.07439 0.00002 0.00000 0.00027 0.00027 2.07466 R5 2.72789 -0.00033 0.00000 -0.00154 -0.00154 2.72635 R6 2.05592 0.00001 0.00000 -0.00078 -0.00078 2.05514 R7 4.47777 -0.00005 0.00000 0.02299 0.02299 4.50076 R8 2.06656 -0.00002 0.00000 -0.00056 -0.00056 2.06599 R9 2.07177 0.00003 0.00000 0.00016 0.00016 2.07193 R10 2.36577 -0.00026 0.00000 -0.00790 -0.00790 2.35786 R11 2.07288 0.00006 0.00000 0.00004 0.00004 2.07292 R12 2.07926 -0.00001 0.00000 -0.00003 -0.00003 2.07923 R13 2.89817 0.00001 0.00000 0.00013 0.00013 2.89831 R14 2.89913 -0.00001 0.00000 -0.00027 -0.00027 2.89886 R15 2.07941 0.00000 0.00000 0.00003 0.00003 2.07944 R16 2.07959 -0.00000 0.00000 0.00006 0.00006 2.07964 R17 2.07758 0.00000 0.00000 -0.00006 -0.00006 2.07751 R18 2.07752 -0.00000 0.00000 0.00015 0.00015 2.07767 R19 2.89546 0.00000 0.00000 -0.00004 -0.00004 2.89543 R20 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 R21 2.07349 0.00001 0.00000 -0.00008 -0.00008 2.07341 R22 2.07334 0.00000 0.00000 0.00011 0.00011 2.07345 R23 2.70340 -0.00024 0.00000 0.00184 0.00184 2.70524 R24 2.59269 -0.00003 0.00000 -0.00193 -0.00193 2.59076 R25 2.11552 0.00007 0.00000 -0.00106 -0.00106 2.11446 R26 2.10739 -0.00002 0.00000 0.00125 0.00125 2.10865 R27 2.11950 0.00004 0.00000 0.00176 0.00176 2.12126 A1 2.02616 0.00004 0.00000 0.00253 0.00253 2.02869 A2 1.81698 -0.00026 0.00000 -0.00590 -0.00590 1.81108 A3 1.91001 0.00008 0.00000 -0.00023 -0.00024 1.90977 A4 1.91937 0.00013 0.00000 0.00239 0.00240 1.92177 A5 1.92966 -0.00005 0.00000 0.00201 0.00200 1.93167 A6 1.85088 0.00007 0.00000 -0.00158 -0.00158 1.84930 A7 2.05004 -0.00049 0.00000 -0.00388 -0.00390 2.04613 A8 1.99732 0.00010 0.00000 0.00427 0.00426 2.00158 A9 1.80704 0.00021 0.00000 -0.00099 -0.00101 1.80602 A10 2.01645 0.00024 0.00000 0.00530 0.00530 2.02175 A11 1.92483 0.00014 0.00000 -0.00467 -0.00468 1.92014 A12 1.59519 -0.00006 0.00000 -0.00142 -0.00141 1.59378 A13 1.99378 0.00012 0.00000 0.00413 0.00413 1.99791 A14 1.98593 0.00015 0.00000 -0.00403 -0.00411 1.98182 A15 1.82526 -0.00069 0.00000 -0.00506 -0.00510 1.82016 A16 1.92990 -0.00006 0.00000 0.00233 0.00238 1.93228 A17 1.90450 0.00043 0.00000 0.01094 0.01095 1.91545 A18 1.81030 0.00004 0.00000 -0.00920 -0.00923 1.80107 A19 1.90029 0.00000 0.00000 0.00024 0.00024 1.90053 A20 1.90457 0.00002 0.00000 0.00004 0.00004 1.90461 A21 1.97331 -0.00005 0.00000 -0.00004 -0.00004 1.97327 A22 1.85868 0.00000 0.00000 -0.00064 -0.00064 1.85805 A23 1.91601 0.00004 0.00000 0.00139 0.00139 1.91740 A24 1.90744 -0.00001 0.00000 -0.00104 -0.00104 1.90640 A25 1.97858 0.00003 0.00000 -0.00028 -0.00028 1.97830 A26 1.91177 -0.00003 0.00000 -0.00061 -0.00061 1.91116 A27 1.90702 0.00002 0.00000 0.00116 0.00116 1.90818 A28 1.90595 -0.00001 0.00000 0.00048 0.00048 1.90643 A29 1.90526 -0.00001 0.00000 -0.00050 -0.00050 1.90475 A30 1.85089 -0.00000 0.00000 -0.00024 -0.00024 1.85065 A31 1.90512 0.00000 0.00000 -0.00037 -0.00037 1.90474 A32 1.90555 0.00000 0.00000 0.00012 0.00012 1.90567 A33 1.97689 -0.00001 0.00000 0.00021 0.00021 1.97710 A34 1.85129 0.00000 0.00000 -0.00003 -0.00003 1.85126 A35 1.91056 0.00002 0.00000 0.00023 0.00023 1.91080 A36 1.91021 -0.00001 0.00000 -0.00018 -0.00018 1.91003 A37 1.94514 0.00000 0.00000 -0.00009 -0.00009 1.94505 A38 1.93986 -0.00001 0.00000 -0.00019 -0.00019 1.93968 A39 1.93954 0.00001 0.00000 0.00035 0.00035 1.93988 A40 1.87961 -0.00000 0.00000 0.00015 0.00015 1.87977 A41 1.87989 -0.00000 0.00000 -0.00018 -0.00018 1.87972 A42 1.87678 -0.00000 0.00000 -0.00005 -0.00005 1.87673 A43 1.79774 -0.00032 0.00000 -0.00258 -0.00258 1.79516 A44 2.00218 0.00012 0.00000 -0.00221 -0.00223 1.99996 A45 1.97999 0.00005 0.00000 0.00771 0.00771 1.98770 A46 1.98401 -0.00020 0.00000 -0.00665 -0.00665 1.97737 A47 1.83316 -0.00003 0.00000 0.00250 0.00250 1.83566 A48 1.82325 0.00004 0.00000 0.00115 0.00114 1.82439 A49 1.82288 0.00001 0.00000 -0.00242 -0.00241 1.82047 A50 3.06795 -0.00063 0.00000 -0.01654 -0.01656 3.05139 A51 3.16388 0.00032 0.00000 0.00938 0.00939 3.17327 D1 -2.98357 -0.00008 0.00000 -0.03595 -0.03595 -3.01952 D2 -0.53437 -0.00019 0.00000 -0.02607 -0.02607 -0.56044 D3 1.17381 -0.00012 0.00000 -0.02687 -0.02687 1.14693 D4 -0.87155 -0.00009 0.00000 -0.03571 -0.03572 -0.90726 D5 1.57765 -0.00019 0.00000 -0.02583 -0.02584 1.55182 D6 -2.99736 -0.00013 0.00000 -0.02663 -0.02664 -3.02400 D7 1.10088 -0.00011 0.00000 -0.04050 -0.04050 1.06038 D8 -2.73311 -0.00021 0.00000 -0.03062 -0.03062 -2.76373 D9 -1.02493 -0.00015 0.00000 -0.03142 -0.03142 -1.05635 D10 -1.03545 -0.00015 0.00000 -0.04796 -0.04796 -1.08341 D11 0.98668 -0.00014 0.00000 -0.04857 -0.04857 0.93812 D12 3.11327 -0.00017 0.00000 -0.04989 -0.04990 3.06338 D13 -3.09178 0.00007 0.00000 -0.04378 -0.04378 -3.13556 D14 -1.06964 0.00008 0.00000 -0.04438 -0.04438 -1.11402 D15 1.05695 0.00005 0.00000 -0.04571 -0.04571 1.01123 D16 1.15334 -0.00006 0.00000 -0.04449 -0.04449 1.10885 D17 -3.10771 -0.00004 0.00000 -0.04510 -0.04509 3.13038 D18 -0.98113 -0.00008 0.00000 -0.04642 -0.04642 -1.02755 D19 3.12434 -0.00014 0.00000 -0.00388 -0.00388 3.12047 D20 -0.91983 0.00002 0.00000 -0.00048 -0.00049 -0.92032 D21 1.04348 -0.00027 0.00000 -0.01622 -0.01622 1.02725 D22 0.68260 0.00002 0.00000 -0.01341 -0.01341 0.66918 D23 2.92161 0.00018 0.00000 -0.01001 -0.01002 2.91159 D24 -1.39827 -0.00011 0.00000 -0.02576 -0.02576 -1.42403 D25 -1.09505 -0.00009 0.00000 -0.01158 -0.01157 -1.10662 D26 1.14396 0.00007 0.00000 -0.00818 -0.00818 1.13578 D27 3.10727 -0.00023 0.00000 -0.02393 -0.02391 3.08335 D28 1.06358 -0.00033 0.00000 -0.17678 -0.17686 0.88673 D29 -1.07513 -0.00030 0.00000 -0.18508 -0.18512 -1.26025 D30 3.13424 -0.00058 0.00000 -0.19092 -0.19081 2.94343 D31 -3.11427 -0.00003 0.00000 -0.03743 -0.03743 3.13148 D32 -0.98077 -0.00004 0.00000 -0.03745 -0.03745 -1.01823 D33 1.03978 -0.00005 0.00000 -0.03743 -0.03743 1.00235 D34 1.04326 -0.00003 0.00000 -0.03872 -0.03872 1.00453 D35 -3.10643 -0.00004 0.00000 -0.03875 -0.03875 3.13800 D36 -1.08588 -0.00005 0.00000 -0.03873 -0.03873 -1.12460 D37 -0.98930 -0.00005 0.00000 -0.03815 -0.03815 -1.02745 D38 1.14420 -0.00006 0.00000 -0.03818 -0.03818 1.10602 D39 -3.11843 -0.00007 0.00000 -0.03816 -0.03816 3.12660 D40 -0.96488 -0.00011 0.00000 -0.04982 -0.04982 -1.01471 D41 1.05163 -0.00011 0.00000 -0.05000 -0.05000 1.00163 D42 -3.09829 -0.00012 0.00000 -0.05000 -0.05000 3.13490 D43 -3.10161 -0.00008 0.00000 -0.04920 -0.04920 3.13238 D44 -1.08510 -0.00008 0.00000 -0.04937 -0.04937 -1.13447 D45 1.04816 -0.00010 0.00000 -0.04937 -0.04937 0.99880 D46 1.16523 -0.00007 0.00000 -0.04889 -0.04889 1.11634 D47 -3.10144 -0.00007 0.00000 -0.04907 -0.04907 3.13267 D48 -0.96818 -0.00009 0.00000 -0.04907 -0.04907 -1.01724 D49 -3.12648 -0.00002 0.00000 -0.01878 -0.01878 3.13793 D50 -1.02968 -0.00002 0.00000 -0.01877 -0.01877 -1.04845 D51 1.05977 -0.00003 0.00000 -0.01873 -0.01873 1.04104 D52 1.02634 -0.00002 0.00000 -0.01861 -0.01861 1.00772 D53 3.12313 -0.00003 0.00000 -0.01860 -0.01860 3.10453 D54 -1.07060 -0.00003 0.00000 -0.01856 -0.01856 -1.08916 D55 -0.99581 -0.00003 0.00000 -0.01861 -0.01861 -1.01442 D56 1.10099 -0.00003 0.00000 -0.01860 -0.01860 1.08239 D57 -3.09275 -0.00004 0.00000 -0.01856 -0.01856 -3.11130 D58 1.73217 0.00032 0.00000 0.17228 0.17228 1.90445 D59 -2.44407 0.00042 0.00000 0.18005 0.18006 -2.26400 D60 -0.36461 0.00032 0.00000 0.17767 0.17765 -0.18696 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.699012 0.001800 NO RMS Displacement 0.147193 0.001200 NO Predicted change in Energy=-3.645738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033013 -0.095096 0.061132 2 6 0 0.039181 -0.085571 1.570406 3 6 0 1.321938 0.001906 2.224877 4 1 0 1.272548 0.026357 3.316764 5 1 0 2.039148 -0.755007 1.886012 6 1 0 -0.764647 0.489455 2.024211 7 6 0 -1.340549 -0.021032 -0.610421 8 1 0 -1.924283 -0.904326 -0.323497 9 1 0 -1.885264 0.852347 -0.221694 10 6 0 -1.257583 0.074670 -2.138901 11 6 0 -2.630919 0.135049 -2.819705 12 1 0 -3.208784 -0.759027 -2.545257 13 1 0 -3.192656 0.993613 -2.424581 14 6 0 -2.546104 0.240028 -4.345942 15 1 0 -3.542729 0.277401 -4.801098 16 1 0 -2.005928 1.145070 -4.650837 17 1 0 -2.016358 -0.620677 -4.773086 18 1 0 -0.674214 0.964301 -2.420138 19 1 0 -0.699641 -0.790292 -2.528310 20 1 0 0.635904 0.788852 -0.209571 21 1 0 0.594974 -0.966046 -0.300743 22 1 0 1.811782 1.068323 1.801048 23 8 0 2.311933 2.265604 1.196317 24 6 0 1.289380 3.157204 1.393789 25 1 0 1.507921 3.957459 2.144671 26 1 0 0.978859 3.700469 0.469908 27 1 0 0.345138 2.675156 1.762692 28 35 0 -1.029965 -2.135391 2.142816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509316 0.000000 3 C 2.520423 1.442724 0.000000 4 H 3.485734 2.140909 1.093277 0.000000 5 H 2.791101 2.132514 1.096419 1.801460 0.000000 6 H 2.198099 1.087535 2.152164 2.456689 3.070675 7 C 1.530732 2.581438 3.889509 4.717341 4.265353 8 H 2.152626 2.848231 4.225331 4.933295 4.540155 9 H 2.158107 2.791917 4.122512 4.814013 4.735717 10 C 2.556287 3.932713 5.069693 6.013998 5.268464 11 C 3.930486 5.143071 6.410196 7.273591 6.689207 12 H 4.212282 5.285972 6.622737 7.420409 6.868548 13 H 4.215328 5.250650 6.556104 7.337348 7.000760 14 C 5.117271 6.464742 7.628508 8.564160 7.800762 15 H 6.046980 7.318326 8.550159 9.441907 8.771582 16 H 5.281851 6.663394 7.723792 8.688072 7.918543 17 H 5.276914 6.689654 7.778388 8.756782 7.797997 18 H 2.789121 4.187554 5.146552 6.130389 5.372269 19 H 2.779440 4.223975 5.225624 6.222647 5.195040 20 H 1.103686 2.070993 2.648861 3.663571 2.957036 21 H 1.097865 2.141341 2.800744 3.811867 2.629082 22 H 2.746793 2.127623 1.247727 1.916732 1.839414 23 O 3.472035 3.291408 2.676258 3.254357 3.110334 24 C 3.732545 3.479911 3.263078 3.674278 4.013705 25 H 4.789540 4.339708 3.960735 4.108864 4.749362 26 H 3.932943 4.053170 4.108162 4.657246 4.793832 27 H 3.266041 2.784276 2.883404 3.208015 3.827648 28 Br 3.102601 2.381699 3.179029 3.369403 3.375035 6 7 8 9 10 6 H 0.000000 7 C 2.744730 0.000000 8 H 2.966330 1.096941 0.000000 9 H 2.536052 1.100280 1.760054 0.000000 10 C 4.212663 1.533719 2.167629 2.162047 0.000000 11 C 5.203085 2.563270 2.794761 2.796459 1.534012 12 H 5.330342 2.789002 2.570462 3.122047 2.160408 13 H 5.093246 2.784059 3.102499 2.565530 2.161152 14 C 6.619264 3.933909 4.228035 4.221501 2.560989 15 H 7.372079 4.743463 4.905584 4.903947 3.514298 16 H 6.821061 4.257639 4.788796 4.440446 2.831184 17 H 7.000172 4.259586 4.459571 4.785620 2.828105 18 H 4.470559 2.165632 3.074142 2.512436 1.100390 19 H 4.729421 2.163521 2.524669 3.069926 1.100499 20 H 2.653481 2.173237 3.071545 2.521996 2.796008 21 H 3.061448 2.176051 2.520116 3.076424 2.809605 22 H 2.650071 4.115709 4.728976 4.219748 5.092302 23 O 3.647665 4.672647 5.504891 4.650216 5.354000 24 C 3.425397 4.586346 5.456439 4.242701 5.335628 25 H 4.148027 5.615399 6.442735 5.172533 6.408826 26 H 3.970678 4.516230 5.501079 4.097964 4.995395 27 H 2.465219 3.967699 4.723891 3.497872 4.955166 28 Br 2.640886 3.485296 2.897935 3.905000 4.823824 11 12 13 14 15 11 C 0.000000 12 H 1.099373 0.000000 13 H 1.099456 1.756864 0.000000 14 C 1.532193 2.163267 2.162764 0.000000 15 H 2.185767 2.504899 2.506660 1.096278 0.000000 16 H 2.182614 3.083167 2.527346 1.097202 1.771211 17 H 2.182774 2.530660 3.083031 1.097222 1.771197 18 H 2.162408 3.067501 2.518616 2.781594 3.790670 19 H 2.161250 2.509396 3.067279 2.788328 3.793242 20 H 4.232303 4.757414 4.427874 5.247471 6.229340 21 H 4.238392 4.421457 4.764146 5.261618 6.238585 22 H 6.477650 6.887355 6.550261 7.580418 8.537252 23 O 6.715615 7.322984 6.710392 7.643306 8.613885 24 C 6.500438 7.147477 6.272935 7.494356 8.367745 25 H 7.509051 8.154016 7.194294 8.507789 9.343211 26 H 6.046839 6.820167 5.753839 6.898727 7.742458 27 H 6.025564 6.556096 5.733832 7.183630 7.996754 28 Br 5.687229 5.349735 5.943822 7.074269 7.768751 16 17 18 19 20 16 H 0.000000 17 H 1.770005 0.000000 18 H 2.604257 3.138450 0.000000 19 H 3.155492 2.607975 1.758108 0.000000 20 H 5.179866 5.463235 2.575616 3.107077 0.000000 21 H 5.490430 5.190394 3.135110 2.582435 1.757742 22 H 7.497174 7.792728 4.899940 5.339010 2.345928 23 O 7.354504 7.918238 4.867157 5.681630 2.639392 24 C 7.172534 7.951769 4.817734 5.909466 2.933749 25 H 8.150803 9.013059 5.878621 7.017921 4.042640 26 H 6.454537 7.425134 4.309481 5.654520 3.009455 27 H 7.000145 7.691266 4.632728 5.613696 2.744541 28 Br 7.607079 7.148219 5.527677 4.872148 4.106099 21 22 23 24 25 21 H 0.000000 22 H 3.168091 0.000000 23 O 3.953821 1.431549 0.000000 24 C 4.511633 2.191390 1.370971 0.000000 25 H 5.572650 2.925323 2.099568 1.118925 0.000000 26 H 4.745275 3.064945 2.088922 1.115848 1.775045 27 H 4.192676 2.175874 2.087294 1.122521 1.772646 28 Br 3.158921 4.296058 5.606505 5.826832 6.600280 26 27 28 26 H 0.000000 27 H 1.767530 0.000000 28 Br 6.394628 5.017645 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -0.088235 0.446962 -0.508452 2 6 0 1.273581 0.251411 0.112236 3 6 0 2.392531 0.891473 -0.535624 4 1 0 3.353249 0.737384 -0.037094 5 1 0 2.469400 0.662095 -1.605021 6 1 0 1.283453 0.266431 1.199622 7 6 0 -1.278029 -0.100080 0.284187 8 1 0 -1.169724 -1.187236 0.382380 9 1 0 -1.250042 0.309445 1.305030 10 6 0 -2.631025 0.232945 -0.356740 11 6 0 -3.827594 -0.324327 0.424838 12 1 0 -3.726913 -1.415924 0.507914 13 1 0 -3.799399 0.063051 1.453403 14 6 0 -5.178789 0.017208 -0.211748 15 1 0 -6.011383 -0.398001 0.368092 16 1 0 -5.323909 1.103023 -0.273388 17 1 0 -5.249042 -0.383947 -1.230588 18 1 0 -2.735039 1.324513 -0.449037 19 1 0 -2.654978 -0.162583 -1.383424 20 1 0 -0.173949 1.542240 -0.614007 21 1 0 -0.085042 0.044633 -1.529936 22 1 0 2.101780 2.104803 -0.524793 23 8 0 1.638278 3.459235 -0.528256 24 6 0 1.291348 3.666246 0.781839 25 1 0 1.973981 4.354129 1.341143 26 1 0 0.270059 4.095156 0.916450 27 1 0 1.279157 2.724127 1.392016 28 35 0 1.560554 -2.112807 0.087545 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6239793 0.4368068 0.2689528 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 775.0121411192 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.50D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/524305/Gau-20685.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999197 -0.005443 0.004015 -0.039503 Ang= -4.59 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= 13996800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2160. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2150 2051. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2160. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 2145 1889. Error on total polarization charges = 0.01250 SCF Done: E(RB3LYP) = -2962.69837279 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0066 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 -0.000250740 0.000232570 0.000005445 2 6 -0.000024604 -0.000364202 0.000245680 3 6 0.000155535 -0.000293616 -0.000242020 4 1 0.000091583 -0.000012769 0.000018743 5 1 -0.000035639 0.000023899 0.000127549 6 1 -0.000044127 -0.000051692 -0.000048158 7 6 -0.000012062 -0.000092058 -0.000156996 8 1 0.000059095 0.000103108 0.000064171 9 1 0.000012058 0.000032153 -0.000026099 10 6 0.000046605 -0.000015834 -0.000013165 11 6 -0.000033089 0.000019774 -0.000002186 12 1 -0.000007379 0.000027156 0.000010815 13 1 -0.000002091 0.000012846 -0.000030884 14 6 -0.000000122 -0.000017104 -0.000013871 15 1 0.000004719 0.000006483 -0.000007735 16 1 0.000014169 -0.000011556 -0.000000096 17 1 -0.000007207 -0.000006397 0.000008793 18 1 0.000000203 0.000003944 0.000027428 19 1 0.000001518 0.000006548 0.000001919 20 1 0.000026285 -0.000541948 -0.000442112 21 1 -0.000074896 0.000065852 -0.000049252 22 1 0.000138675 0.000179996 0.000284165 23 8 0.000050089 0.000471580 -0.000067490 24 6 -0.000099646 0.000171722 0.000328972 25 1 0.000081588 -0.000241683 -0.000043682 26 1 0.000039615 -0.000002576 -0.000099861 27 1 -0.000016052 0.000333464 0.000028666 28 35 -0.000114081 -0.000039659 0.000091259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541948 RMS 0.000146400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001064676 RMS 0.000256765 Search for a saddle point. Step number 8 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02898 0.00117 0.00221 0.00250 0.00276 Eigenvalues --- 0.00301 0.00364 0.00383 0.00907 0.01453 Eigenvalues --- 0.03067 0.03253 0.03369 0.03463 0.03592 Eigenvalues --- 0.03727 0.03952 0.03978 0.04041 0.04106 Eigenvalues --- 0.04125 0.04552 0.04717 0.04725 0.04992 Eigenvalues --- 0.05312 0.07041 0.07301 0.07527 0.07590 Eigenvalues --- 0.08105 0.09241 0.09499 0.09599 0.09655 Eigenvalues --- 0.10693 0.10922 0.11903 0.12080 0.12544 Eigenvalues --- 0.12734 0.13167 0.13638 0.13940 0.14042 Eigenvalues --- 0.16181 0.16528 0.18401 0.18722 0.18935 Eigenvalues --- 0.19811 0.20511 0.23084 0.24822 0.27008 Eigenvalues --- 0.27355 0.28402 0.28432 0.28812 0.29504 Eigenvalues --- 0.31019 0.32111 0.32303 0.32342 0.32453 Eigenvalues --- 0.32980 0.33200 0.33315 0.33513 0.33604 Eigenvalues --- 0.33761 0.34004 0.34451 0.34518 0.35720 Eigenvalues --- 0.35937 0.38723 0.42801 Eigenvectors required to have negative eigenvalues: R23 R7 R10 R5 D20 1 0.70013 -0.49209 -0.36457 0.11934 -0.11720 D22 A50 D2 A18 D8 1 0.10920 -0.10565 -0.08260 0.07903 -0.07746 RFO step: Lambda0=5.284743060D-07 Lambda=-1.71711003D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06110200 RMS(Int)= 0.00103268 Iteration 2 RMS(Cart)= 0.00156161 RMS(Int)= 0.00000699 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85219 0.00062 0.00000 0.00209 0.00209 2.85429 R2 2.89266 -0.00001 0.00000 0.00024 0.00024 2.89290 R3 2.08566 -0.00031 0.00000 -0.00077 -0.00077 2.08489 R4 2.07466 -0.00007 0.00000 -0.00017 -0.00017 2.07449 R5 2.72635 0.00054 0.00000 0.00092 0.00092 2.72728 R6 2.05514 -0.00002 0.00000 0.00019 0.00019 2.05533 R7 4.50076 0.00011 0.00000 -0.01132 -0.01132 4.48944 R8 2.06599 0.00001 0.00000 0.00028 0.00028 2.06627 R9 2.07193 -0.00008 0.00000 -0.00012 -0.00012 2.07181 R10 2.35786 0.00072 0.00000 0.00345 0.00345 2.36131 R11 2.07292 -0.00010 0.00000 -0.00012 -0.00012 2.07279 R12 2.07923 0.00001 0.00000 -0.00002 -0.00002 2.07921 R13 2.89831 0.00002 0.00000 -0.00002 -0.00002 2.89829 R14 2.89886 0.00004 0.00000 0.00013 0.00013 2.89899 R15 2.07944 -0.00000 0.00000 0.00000 0.00000 2.07944 R16 2.07964 -0.00000 0.00000 -0.00004 -0.00004 2.07960 R17 2.07751 -0.00001 0.00000 -0.00002 -0.00002 2.07750 R18 2.07767 -0.00000 0.00000 -0.00006 -0.00006 2.07761 R19 2.89543 0.00001 0.00000 0.00005 0.00005 2.89548 R20 2.07166 -0.00000 0.00000 -0.00001 -0.00001 2.07165 R21 2.07341 -0.00000 0.00000 0.00001 0.00001 2.07342 R22 2.07345 -0.00000 0.00000 -0.00003 -0.00003 2.07342 R23 2.70524 0.00057 0.00000 -0.00012 -0.00012 2.70512 R24 2.59076 0.00021 0.00000 0.00056 0.00056 2.59132 R25 2.11446 -0.00019 0.00000 0.00003 0.00003 2.11449 R26 2.10865 0.00007 0.00000 0.00013 0.00013 2.10878 R27 2.12126 -0.00012 0.00000 -0.00075 -0.00075 2.12051 A1 2.02869 0.00018 0.00000 0.00037 0.00037 2.02906 A2 1.81108 0.00039 0.00000 0.00430 0.00430 1.81538 A3 1.90977 -0.00017 0.00000 -0.00071 -0.00071 1.90906 A4 1.92177 -0.00027 0.00000 -0.00190 -0.00190 1.91986 A5 1.93167 -0.00002 0.00000 -0.00140 -0.00140 1.93026 A6 1.84930 -0.00012 0.00000 -0.00042 -0.00042 1.84887 A7 2.04613 0.00041 0.00000 0.00037 0.00037 2.04650 A8 2.00158 0.00002 0.00000 -0.00136 -0.00136 2.00022 A9 1.80602 -0.00033 0.00000 0.00054 0.00054 1.80656 A10 2.02175 -0.00026 0.00000 -0.00173 -0.00173 2.02002 A11 1.92014 0.00003 0.00000 0.00321 0.00320 1.92335 A12 1.59378 -0.00000 0.00000 -0.00012 -0.00012 1.59366 A13 1.99791 -0.00003 0.00000 -0.00091 -0.00089 1.99702 A14 1.98182 -0.00035 0.00000 0.00069 0.00065 1.98247 A15 1.82016 0.00106 0.00000 0.00400 0.00399 1.82416 A16 1.93228 0.00007 0.00000 -0.00149 -0.00148 1.93080 A17 1.91545 -0.00079 0.00000 -0.00803 -0.00802 1.90742 A18 1.80107 0.00006 0.00000 0.00632 0.00631 1.80737 A19 1.90053 0.00001 0.00000 -0.00038 -0.00038 1.90015 A20 1.90461 0.00003 0.00000 0.00014 0.00014 1.90475 A21 1.97327 -0.00014 0.00000 -0.00072 -0.00072 1.97255 A22 1.85805 -0.00002 0.00000 0.00052 0.00052 1.85856 A23 1.91740 0.00007 0.00000 0.00004 0.00004 1.91744 A24 1.90640 0.00005 0.00000 0.00048 0.00048 1.90688 A25 1.97830 0.00011 0.00000 0.00056 0.00056 1.97886 A26 1.91116 -0.00002 0.00000 0.00006 0.00006 1.91122 A27 1.90818 -0.00006 0.00000 -0.00060 -0.00060 1.90758 A28 1.90643 -0.00004 0.00000 -0.00024 -0.00024 1.90619 A29 1.90475 -0.00002 0.00000 0.00011 0.00011 1.90486 A30 1.85065 0.00002 0.00000 0.00007 0.00007 1.85073 A31 1.90474 0.00003 0.00000 0.00017 0.00017 1.90491 A32 1.90567 0.00002 0.00000 0.00014 0.00014 1.90581 A33 1.97710 -0.00006 0.00000 -0.00037 -0.00037 1.97673 A34 1.85126 -0.00001 0.00000 0.00006 0.00006 1.85132 A35 1.91080 -0.00000 0.00000 -0.00010 -0.00010 1.91070 A36 1.91003 0.00002 0.00000 0.00012 0.00012 1.91015 A37 1.94505 0.00002 0.00000 0.00012 0.00012 1.94517 A38 1.93968 0.00000 0.00000 0.00005 0.00005 1.93972 A39 1.93988 -0.00002 0.00000 -0.00020 -0.00020 1.93968 A40 1.87977 -0.00000 0.00000 0.00000 0.00000 1.87977 A41 1.87972 -0.00000 0.00000 0.00003 0.00003 1.87975 A42 1.87673 0.00000 0.00000 -0.00000 -0.00000 1.87673 A43 1.79516 0.00105 0.00000 0.00466 0.00466 1.79982 A44 1.99996 -0.00034 0.00000 -0.00036 -0.00036 1.99960 A45 1.98770 -0.00012 0.00000 -0.00160 -0.00160 1.98610 A46 1.97737 0.00053 0.00000 0.00331 0.00331 1.98068 A47 1.83566 0.00013 0.00000 -0.00094 -0.00095 1.83471 A48 1.82439 -0.00014 0.00000 -0.00087 -0.00087 1.82352 A49 1.82047 -0.00006 0.00000 0.00032 0.00032 1.82079 A50 3.05139 0.00099 0.00000 0.01360 0.01359 3.06498 A51 3.17327 -0.00035 0.00000 -0.00375 -0.00374 3.16953 D1 -3.01952 0.00006 0.00000 0.01159 0.01158 -3.00793 D2 -0.56044 0.00018 0.00000 0.00716 0.00716 -0.55328 D3 1.14693 0.00002 0.00000 0.00688 0.00688 1.15382 D4 -0.90726 0.00011 0.00000 0.01252 0.01252 -0.89475 D5 1.55182 0.00023 0.00000 0.00809 0.00810 1.55991 D6 -3.02400 0.00007 0.00000 0.00781 0.00782 -3.01618 D7 1.06038 0.00009 0.00000 0.01383 0.01383 1.07421 D8 -2.76373 0.00021 0.00000 0.00941 0.00941 -2.75432 D9 -1.05635 0.00005 0.00000 0.00913 0.00913 -1.04723 D10 -1.08341 0.00022 0.00000 0.02250 0.02250 -1.06092 D11 0.93812 0.00022 0.00000 0.02298 0.02298 0.96110 D12 3.06338 0.00022 0.00000 0.02321 0.02321 3.08658 D13 -3.13556 -0.00020 0.00000 0.01808 0.01808 -3.11747 D14 -1.11402 -0.00020 0.00000 0.01856 0.01856 -1.09546 D15 1.01123 -0.00020 0.00000 0.01879 0.01879 1.03002 D16 1.10885 0.00012 0.00000 0.02059 0.02059 1.12944 D17 3.13038 0.00011 0.00000 0.02107 0.02107 -3.13173 D18 -1.02755 0.00011 0.00000 0.02130 0.02130 -1.00625 D19 3.12047 0.00038 0.00000 0.01442 0.01443 3.13489 D20 -0.92032 0.00013 0.00000 0.01209 0.01209 -0.90823 D21 1.02725 0.00065 0.00000 0.02212 0.02212 1.04937 D22 0.66918 0.00014 0.00000 0.01874 0.01874 0.68793 D23 2.91159 -0.00011 0.00000 0.01641 0.01641 2.92800 D24 -1.42403 0.00042 0.00000 0.02644 0.02644 -1.39759 D25 -1.10662 0.00025 0.00000 0.01787 0.01788 -1.08875 D26 1.13578 -0.00000 0.00000 0.01554 0.01554 1.15132 D27 3.08335 0.00052 0.00000 0.02557 0.02557 3.10892 D28 0.88673 0.00035 0.00000 0.04916 0.04911 0.93583 D29 -1.26025 0.00010 0.00000 0.05129 0.05130 -1.20895 D30 2.94343 0.00058 0.00000 0.05626 0.05630 2.99973 D31 3.13148 0.00001 0.00000 0.00940 0.00940 3.14089 D32 -1.01823 0.00002 0.00000 0.00953 0.00953 -1.00870 D33 1.00235 -0.00001 0.00000 0.00931 0.00931 1.01166 D34 1.00453 0.00003 0.00000 0.01036 0.01036 1.01489 D35 3.13800 0.00005 0.00000 0.01049 0.01049 -3.13469 D36 -1.12460 0.00002 0.00000 0.01027 0.01027 -1.11433 D37 -1.02745 -0.00001 0.00000 0.00944 0.00944 -1.01801 D38 1.10602 0.00001 0.00000 0.00957 0.00957 1.11559 D39 3.12660 -0.00002 0.00000 0.00935 0.00935 3.13595 D40 -1.01471 0.00003 0.00000 0.01209 0.01209 -1.00262 D41 1.00163 0.00004 0.00000 0.01233 0.01233 1.01396 D42 3.13490 0.00005 0.00000 0.01234 0.01234 -3.13594 D43 3.13238 0.00001 0.00000 0.01180 0.01180 -3.13901 D44 -1.13447 0.00002 0.00000 0.01205 0.01205 -1.12243 D45 0.99880 0.00003 0.00000 0.01206 0.01206 1.01085 D46 1.11634 0.00001 0.00000 0.01179 0.01179 1.12812 D47 3.13267 0.00003 0.00000 0.01203 0.01203 -3.13848 D48 -1.01724 0.00003 0.00000 0.01204 0.01204 -1.00520 D49 3.13793 -0.00000 0.00000 0.00377 0.00377 -3.14149 D50 -1.04845 0.00001 0.00000 0.00388 0.00388 -1.04457 D51 1.04104 0.00000 0.00000 0.00378 0.00378 1.04482 D52 1.00772 0.00000 0.00000 0.00387 0.00387 1.01160 D53 3.10453 0.00001 0.00000 0.00399 0.00399 3.10852 D54 -1.08916 0.00001 0.00000 0.00389 0.00389 -1.08528 D55 -1.01442 0.00000 0.00000 0.00379 0.00379 -1.01063 D56 1.08239 0.00001 0.00000 0.00391 0.00391 1.08629 D57 -3.11130 0.00001 0.00000 0.00380 0.00380 -3.10750 D58 1.90445 0.00005 0.00000 -0.03096 -0.03096 1.87349 D59 -2.26400 -0.00015 0.00000 -0.03381 -0.03381 -2.29781 D60 -0.18696 0.00007 0.00000 -0.03210 -0.03210 -0.21906 Item Value Threshold Converged? Maximum Force 0.001065 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.288082 0.001800 NO RMS Displacement 0.061459 0.001200 NO Predicted change in Energy=-8.750899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030166 -0.097566 0.035171 2 6 0 0.044111 -0.085243 1.545479 3 6 0 1.330329 0.004811 2.193859 4 1 0 1.286020 0.016811 3.286318 5 1 0 2.050990 -0.744030 1.844748 6 1 0 -0.756034 0.493729 2.001009 7 6 0 -1.345802 -0.010329 -0.630129 8 1 0 -1.945207 -0.875062 -0.320151 9 1 0 -1.870233 0.882584 -0.258279 10 6 0 -1.269196 0.048836 -2.160779 11 6 0 -2.643851 0.135436 -2.836224 12 1 0 -3.251350 -0.727920 -2.529364 13 1 0 -3.172414 1.026076 -2.467291 14 6 0 -2.564415 0.186460 -4.365533 15 1 0 -3.561542 0.248005 -4.816932 16 1 0 -1.990955 1.058860 -4.703063 17 1 0 -2.071477 -0.708179 -4.766156 18 1 0 -0.661005 0.913930 -2.465040 19 1 0 -0.739656 -0.841132 -2.533065 20 1 0 0.640838 0.777606 -0.244787 21 1 0 0.579225 -0.976447 -0.327053 22 1 0 1.810559 1.084783 1.788375 23 8 0 2.309262 2.301152 1.221899 24 6 0 1.314406 3.203750 1.497488 25 1 0 1.566832 3.944630 2.297118 26 1 0 1.007482 3.818041 0.617877 27 1 0 0.361692 2.725872 1.848383 28 35 0 -1.026683 -2.124663 2.126985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510423 0.000000 3 C 2.522070 1.443212 0.000000 4 H 3.487149 2.140858 1.093423 0.000000 5 H 2.788586 2.133337 1.096356 1.800606 0.000000 6 H 2.198240 1.087634 2.151544 2.459564 3.071783 7 C 1.530857 2.582778 3.890606 4.718663 4.266325 8 H 2.152406 2.839327 4.221795 4.923706 4.546817 9 H 2.158314 2.802667 4.126385 4.824486 4.737571 10 C 2.555772 3.934349 5.071719 6.016728 5.262748 11 C 3.930594 5.145208 6.411934 7.276227 6.687786 12 H 4.212189 5.279909 6.620990 7.413805 6.873712 13 H 4.216800 5.261501 6.560792 7.348487 7.000779 14 C 5.116514 6.466706 7.630704 8.567698 7.793289 15 H 6.046709 7.320660 8.552235 9.445368 8.767133 16 H 5.279499 6.670438 7.727190 8.697967 7.903262 17 H 5.276600 6.685844 7.779618 8.754470 7.791025 18 H 2.784222 4.192827 5.147547 6.137902 5.355186 19 H 2.782329 4.221395 5.229174 6.221305 5.192531 20 H 1.103278 2.075004 2.649453 3.669301 2.944497 21 H 1.097773 2.141721 2.807494 3.813472 2.633786 22 H 2.764321 2.132673 1.249550 1.912992 1.845411 23 O 3.515174 3.306130 2.678842 3.244544 3.118939 24 C 3.832275 3.526107 3.273896 3.654765 4.030896 25 H 4.880276 4.373044 3.948262 4.060190 4.735250 26 H 4.077581 4.126034 4.138680 4.652689 4.838039 27 H 3.371861 2.845167 2.908915 3.203288 3.859271 28 Br 3.098667 2.375707 3.177206 3.358357 3.384949 6 7 8 9 10 6 H 0.000000 7 C 2.743135 0.000000 8 H 2.945421 1.096875 0.000000 9 H 2.548927 1.100269 1.760332 0.000000 10 C 4.216841 1.533708 2.167600 2.162380 0.000000 11 C 5.204906 2.563793 2.799970 2.793298 1.534080 12 H 5.314443 2.784447 2.570658 3.107899 2.160588 13 H 5.107641 2.790306 3.119387 2.568268 2.161293 14 C 6.625520 3.934080 4.227926 4.223270 2.560756 15 H 7.376691 4.744002 4.908651 4.903523 3.514209 16 H 6.840247 4.260068 4.790831 4.449916 2.829186 17 H 6.997822 4.256797 4.450928 4.784557 2.829261 18 H 4.486779 2.165664 3.074120 2.516547 1.100390 19 H 4.726515 2.163056 2.520216 3.069861 1.100478 20 H 2.659969 2.171651 3.069954 2.513300 2.801849 21 H 3.060100 2.175079 2.526476 3.075804 2.798288 22 H 2.642339 4.124445 4.732087 4.216385 5.114088 23 O 3.642778 4.704514 5.528722 4.655260 5.414869 24 C 3.447386 4.683350 5.528617 4.314216 5.478266 25 H 4.170384 5.717859 6.512599 5.264940 6.564534 26 H 4.009251 4.663891 5.623476 4.203070 5.206832 27 H 2.501014 4.067598 4.794899 3.580115 5.089175 28 Br 2.635355 3.489115 2.897182 3.929961 4.813297 11 12 13 14 15 11 C 0.000000 12 H 1.099365 0.000000 13 H 1.099423 1.756868 0.000000 14 C 1.532220 2.163212 2.162855 0.000000 15 H 2.185871 2.506316 2.505520 1.096272 0.000000 16 H 2.182675 3.083204 2.528952 1.097208 1.771213 17 H 2.182645 2.528978 3.082935 1.097208 1.771203 18 H 2.162292 3.067523 2.513913 2.786406 3.793148 19 H 2.161376 2.514247 3.067426 2.782738 3.790159 20 H 4.232860 4.757628 4.420650 5.253917 6.232574 21 H 4.233254 4.425522 4.760831 5.248251 6.229305 22 H 6.490758 6.895773 6.553179 7.603812 8.555101 23 O 6.759587 7.359868 6.729393 7.709997 8.668866 24 C 6.622946 7.247048 6.371287 7.650118 8.507832 25 H 7.654476 8.266954 7.326527 8.693788 9.517088 26 H 6.230941 6.979150 5.897869 7.126093 7.947219 27 H 6.139152 6.644353 5.831317 7.322805 8.121454 28 Br 5.688297 5.346177 5.969815 7.061069 7.763572 16 17 18 19 20 16 H 0.000000 17 H 1.769998 0.000000 18 H 2.607397 3.148938 0.000000 19 H 3.143980 2.603483 1.758139 0.000000 20 H 5.184753 5.477864 2.577382 3.124466 0.000000 21 H 5.467884 5.177241 3.111700 2.573761 1.757061 22 H 7.522695 7.826034 4.922332 5.374717 2.365661 23 O 7.425654 8.006483 4.933598 5.767981 2.693697 24 C 7.346618 8.124078 4.984692 6.068410 3.061926 25 H 8.365886 9.207376 6.068488 7.180116 4.165188 26 H 6.701948 7.678182 4.552152 5.889721 3.181645 27 H 7.157885 7.839972 4.789014 5.756177 2.873156 28 Br 7.596986 7.114311 5.518465 4.842097 4.102328 21 22 23 24 25 21 H 0.000000 22 H 3.199982 0.000000 23 O 4.016832 1.431487 0.000000 24 C 4.619902 2.195634 1.371267 0.000000 25 H 5.663801 2.914953 2.099600 1.118941 0.000000 26 H 4.905447 3.079887 2.088164 1.115917 1.774471 27 H 4.299653 2.189976 2.089474 1.122123 1.771749 28 Br 3.149547 4.297109 5.615652 5.853969 6.602393 26 27 28 26 H 0.000000 27 H 1.767490 0.000000 28 Br 6.459951 5.053009 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -0.090701 0.442060 -0.521154 2 6 0 1.268652 0.200910 0.091529 3 6 0 2.406259 0.793722 -0.569747 4 1 0 3.365521 0.595429 -0.083877 5 1 0 2.460602 0.563327 -1.640243 6 1 0 1.286788 0.228898 1.178652 7 6 0 -1.295080 -0.039761 0.291767 8 1 0 -1.219098 -1.125365 0.428977 9 1 0 -1.253245 0.405723 1.296947 10 6 0 -2.638046 0.310207 -0.361091 11 6 0 -3.850902 -0.169784 0.446368 12 1 0 -3.781351 -1.257619 0.589128 13 1 0 -3.813331 0.272240 1.452317 14 6 0 -5.190861 0.174362 -0.212246 15 1 0 -6.035977 -0.181493 0.388551 16 1 0 -5.303428 1.258606 -0.337177 17 1 0 -5.272148 -0.283020 -1.206259 18 1 0 -2.705085 1.399422 -0.502423 19 1 0 -2.678243 -0.130192 -1.368804 20 1 0 -0.135568 1.536954 -0.649278 21 1 0 -0.114112 0.018944 -1.533839 22 1 0 2.177534 2.021926 -0.545755 23 8 0 1.803047 3.403489 -0.531694 24 6 0 1.552151 3.644544 0.794698 25 1 0 2.327888 4.265117 1.309626 26 1 0 0.586487 4.171599 0.981719 27 1 0 1.483349 2.711079 1.413625 28 35 0 1.463721 -2.166773 0.094883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6173077 0.4348375 0.2674259 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 773.5896344206 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.50D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/524305/Gau-20685.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999780 0.002161 -0.001713 0.020792 Ang= 2.40 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= 14309568. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 512. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1444 508. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 512. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2182 2181. Error on total polarization charges = 0.01253 SCF Done: E(RB3LYP) = -2962.69845475 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0066 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 -0.000037508 0.000017264 -0.000000892 2 6 -0.000003499 -0.000047604 0.000001541 3 6 0.000015213 0.000035804 0.000038748 4 1 -0.000011838 -0.000018980 0.000016404 5 1 -0.000004427 -0.000000664 -0.000004621 6 1 0.000003750 0.000008737 -0.000003660 7 6 0.000004441 0.000009952 -0.000015279 8 1 -0.000016103 0.000014945 -0.000001746 9 1 0.000003182 0.000005520 0.000004616 10 6 -0.000002627 0.000001587 0.000000032 11 6 0.000001819 0.000002207 0.000000848 12 1 -0.000001165 0.000002091 -0.000006547 13 1 0.000002005 0.000003909 0.000002779 14 6 0.000003278 0.000005977 -0.000002473 15 1 0.000001547 0.000001592 -0.000000978 16 1 0.000001750 0.000000425 -0.000001685 17 1 -0.000000665 0.000000648 0.000001607 18 1 -0.000001560 -0.000001384 -0.000007945 19 1 0.000000232 -0.000002193 0.000007080 20 1 -0.000038810 -0.000003208 0.000053879 21 1 0.000013427 0.000007868 0.000015330 22 1 0.000028096 0.000015772 0.000062795 23 8 0.000012055 -0.000046392 -0.000140192 24 6 0.000033888 -0.000049903 0.000001966 25 1 -0.000005491 0.000004916 -0.000011516 26 1 0.000005380 0.000010238 0.000017950 27 1 0.000002918 -0.000002352 -0.000006330 28 35 -0.000009287 0.000023229 -0.000021712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140192 RMS 0.000023494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247448 RMS 0.000043453 Search for a saddle point. Step number 9 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02908 -0.00106 0.00218 0.00257 0.00268 Eigenvalues --- 0.00300 0.00343 0.00418 0.00902 0.01452 Eigenvalues --- 0.03087 0.03255 0.03377 0.03487 0.03598 Eigenvalues --- 0.03742 0.03953 0.03978 0.04042 0.04107 Eigenvalues --- 0.04128 0.04646 0.04717 0.04725 0.04993 Eigenvalues --- 0.05320 0.07041 0.07302 0.07527 0.07588 Eigenvalues --- 0.08108 0.09247 0.09500 0.09599 0.09655 Eigenvalues --- 0.10695 0.10954 0.11908 0.12086 0.12544 Eigenvalues --- 0.12748 0.13167 0.13638 0.13959 0.14056 Eigenvalues --- 0.16181 0.16526 0.18401 0.18724 0.18932 Eigenvalues --- 0.19797 0.20513 0.23083 0.24807 0.27008 Eigenvalues --- 0.27355 0.28402 0.28432 0.28811 0.29504 Eigenvalues --- 0.31019 0.32111 0.32304 0.32342 0.32453 Eigenvalues --- 0.32979 0.33200 0.33315 0.33513 0.33604 Eigenvalues --- 0.33761 0.34004 0.34452 0.34518 0.35721 Eigenvalues --- 0.35919 0.38727 0.42801 Eigenvectors required to have negative eigenvalues: R23 R7 R10 R5 D20 1 0.69863 -0.49212 -0.36425 0.11913 -0.11491 D22 A50 A18 D2 D26 1 0.11093 -0.10907 0.07831 -0.07779 -0.07320 RFO step: Lambda0=1.546519060D-07 Lambda=-1.05963371D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18363167 RMS(Int)= 0.01767362 Iteration 2 RMS(Cart)= 0.02741011 RMS(Int)= 0.00041344 Iteration 3 RMS(Cart)= 0.00056915 RMS(Int)= 0.00029094 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00029094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85429 -0.00004 0.00000 -0.00085 -0.00085 2.85343 R2 2.89290 -0.00000 0.00000 -0.00114 -0.00114 2.89176 R3 2.08489 -0.00003 0.00000 -0.00238 -0.00238 2.08251 R4 2.07449 -0.00000 0.00000 0.00015 0.00015 2.07464 R5 2.72728 0.00002 0.00000 -0.00454 -0.00454 2.72273 R6 2.05533 -0.00000 0.00000 -0.00051 -0.00051 2.05482 R7 4.48944 -0.00002 0.00000 0.01475 0.01475 4.50418 R8 2.06627 0.00002 0.00000 -0.00063 -0.00063 2.06564 R9 2.07181 -0.00000 0.00000 0.00059 0.00059 2.07240 R10 2.36131 -0.00001 0.00000 0.01837 0.01836 2.37967 R11 2.07279 -0.00000 0.00000 0.00084 0.00084 2.07363 R12 2.07921 0.00000 0.00000 0.00005 0.00005 2.07926 R13 2.89829 0.00001 0.00000 0.00017 0.00017 2.89846 R14 2.89899 -0.00001 0.00000 -0.00078 -0.00078 2.89821 R15 2.07944 0.00000 0.00000 0.00046 0.00046 2.07990 R16 2.07960 0.00000 0.00000 -0.00015 -0.00015 2.07945 R17 2.07750 -0.00000 0.00000 0.00026 0.00026 2.07776 R18 2.07761 -0.00000 0.00000 -0.00033 -0.00033 2.07728 R19 2.89548 0.00001 0.00000 0.00033 0.00033 2.89580 R20 2.07165 -0.00000 0.00000 -0.00005 -0.00005 2.07160 R21 2.07342 0.00000 0.00000 0.00038 0.00038 2.07381 R22 2.07342 0.00000 0.00000 -0.00022 -0.00022 2.07320 R23 2.70512 -0.00001 0.00000 -0.03069 -0.03068 2.67444 R24 2.59132 -0.00001 0.00000 0.00401 0.00401 2.59533 R25 2.11449 -0.00000 0.00000 -0.00154 -0.00154 2.11295 R26 2.10878 -0.00001 0.00000 -0.00227 -0.00227 2.10651 R27 2.12051 0.00001 0.00000 -0.00094 -0.00094 2.11957 A1 2.02906 0.00017 0.00000 0.00534 0.00534 2.03440 A2 1.81538 -0.00009 0.00000 -0.01172 -0.01172 1.80366 A3 1.90906 -0.00005 0.00000 -0.00211 -0.00211 1.90695 A4 1.91986 -0.00003 0.00000 0.00537 0.00538 1.92525 A5 1.93026 -0.00004 0.00000 -0.00341 -0.00340 1.92686 A6 1.84887 0.00003 0.00000 0.00653 0.00651 1.85538 A7 2.04650 -0.00013 0.00000 -0.01679 -0.01677 2.02974 A8 2.00022 0.00003 0.00000 0.00443 0.00442 2.00464 A9 1.80656 0.00004 0.00000 0.00253 0.00260 1.80916 A10 2.02002 0.00006 0.00000 0.00650 0.00645 2.02647 A11 1.92335 0.00005 0.00000 0.01394 0.01395 1.93730 A12 1.59366 -0.00002 0.00000 -0.00616 -0.00620 1.58746 A13 1.99702 0.00004 0.00000 0.01361 0.01379 2.01081 A14 1.98247 0.00002 0.00000 -0.00303 -0.00466 1.97781 A15 1.82416 -0.00015 0.00000 -0.02835 -0.02874 1.79542 A16 1.93080 -0.00002 0.00000 0.00364 0.00445 1.93525 A17 1.90742 0.00011 0.00000 0.03527 0.03560 1.94302 A18 1.80737 -0.00001 0.00000 -0.02461 -0.02465 1.78273 A19 1.90015 0.00003 0.00000 -0.00075 -0.00075 1.89940 A20 1.90475 0.00003 0.00000 0.00141 0.00140 1.90615 A21 1.97255 -0.00008 0.00000 -0.00650 -0.00651 1.96604 A22 1.85856 -0.00002 0.00000 0.00480 0.00480 1.86336 A23 1.91744 0.00003 0.00000 0.00212 0.00211 1.91955 A24 1.90688 0.00002 0.00000 -0.00039 -0.00040 1.90648 A25 1.97886 0.00005 0.00000 0.00579 0.00579 1.98465 A26 1.91122 -0.00002 0.00000 -0.00235 -0.00235 1.90887 A27 1.90758 -0.00001 0.00000 -0.00147 -0.00148 1.90610 A28 1.90619 -0.00001 0.00000 -0.00291 -0.00290 1.90329 A29 1.90486 -0.00002 0.00000 0.00088 0.00088 1.90574 A30 1.85073 0.00001 0.00000 -0.00033 -0.00033 1.85039 A31 1.90491 0.00000 0.00000 0.00155 0.00155 1.90647 A32 1.90581 0.00001 0.00000 -0.00020 -0.00020 1.90561 A33 1.97673 -0.00002 0.00000 -0.00221 -0.00221 1.97452 A34 1.85132 -0.00000 0.00000 0.00069 0.00069 1.85201 A35 1.91070 0.00001 0.00000 0.00097 0.00097 1.91167 A36 1.91015 0.00000 0.00000 -0.00061 -0.00061 1.90954 A37 1.94517 0.00000 0.00000 0.00070 0.00070 1.94587 A38 1.93972 -0.00000 0.00000 -0.00083 -0.00083 1.93889 A39 1.93968 0.00000 0.00000 0.00048 0.00048 1.94016 A40 1.87977 -0.00000 0.00000 -0.00067 -0.00067 1.87910 A41 1.87975 -0.00000 0.00000 0.00061 0.00061 1.88036 A42 1.87673 -0.00000 0.00000 -0.00032 -0.00032 1.87641 A43 1.79982 -0.00013 0.00000 -0.00111 -0.00111 1.79871 A44 1.99960 0.00002 0.00000 -0.00129 -0.00129 1.99831 A45 1.98610 0.00003 0.00000 -0.00034 -0.00034 1.98576 A46 1.98068 -0.00001 0.00000 -0.00241 -0.00241 1.97827 A47 1.83471 -0.00003 0.00000 0.00254 0.00254 1.83725 A48 1.82352 -0.00001 0.00000 0.00107 0.00107 1.82459 A49 1.82079 -0.00001 0.00000 0.00100 0.00100 1.82180 A50 3.06498 -0.00025 0.00000 -0.07362 -0.07395 2.99104 A51 3.16953 0.00013 0.00000 0.07457 0.07465 3.24417 D1 -3.00793 0.00002 0.00000 0.06516 0.06516 -2.94277 D2 -0.55328 -0.00001 0.00000 0.05997 0.05998 -0.49329 D3 1.15382 -0.00000 0.00000 0.05554 0.05554 1.20935 D4 -0.89475 0.00001 0.00000 0.06656 0.06654 -0.82820 D5 1.55991 -0.00002 0.00000 0.06137 0.06137 1.62128 D6 -3.01618 -0.00001 0.00000 0.05694 0.05692 -2.95926 D7 1.07421 -0.00001 0.00000 0.06741 0.06741 1.14162 D8 -2.75432 -0.00004 0.00000 0.06222 0.06224 -2.69208 D9 -1.04723 -0.00004 0.00000 0.05779 0.05779 -0.98944 D10 -1.06092 -0.00003 0.00000 0.17639 0.17640 -0.88452 D11 0.96110 -0.00002 0.00000 0.18247 0.18248 1.14357 D12 3.08658 -0.00002 0.00000 0.17861 0.17861 -3.01799 D13 -3.11747 -0.00000 0.00000 0.18403 0.18403 -2.93344 D14 -1.09546 0.00001 0.00000 0.19011 0.19011 -0.90535 D15 1.03002 0.00000 0.00000 0.18625 0.18625 1.21627 D16 1.12944 0.00000 0.00000 0.17484 0.17484 1.30428 D17 -3.13173 0.00001 0.00000 0.18092 0.18092 -2.95082 D18 -1.00625 0.00000 0.00000 0.17706 0.17705 -0.82920 D19 3.13489 -0.00004 0.00000 0.01817 0.01821 -3.13008 D20 -0.90823 -0.00001 0.00000 0.03304 0.03303 -0.87519 D21 1.04937 -0.00010 0.00000 -0.01382 -0.01381 1.03557 D22 0.68793 0.00001 0.00000 0.02436 0.02440 0.71233 D23 2.92800 0.00003 0.00000 0.03923 0.03922 2.96721 D24 -1.39759 -0.00005 0.00000 -0.00763 -0.00762 -1.40521 D25 -1.08875 -0.00003 0.00000 0.02077 0.02076 -1.06799 D26 1.15132 -0.00001 0.00000 0.03564 0.03558 1.18690 D27 3.10892 -0.00009 0.00000 -0.01122 -0.01126 3.09766 D28 0.93583 0.00004 0.00000 -0.01322 -0.01493 0.92091 D29 -1.20895 0.00002 0.00000 -0.04234 -0.04283 -1.25178 D30 2.99973 -0.00005 0.00000 -0.05871 -0.05652 2.94322 D31 3.14089 -0.00001 0.00000 0.11276 0.11276 -3.02954 D32 -1.00870 -0.00000 0.00000 0.11129 0.11129 -0.89741 D33 1.01166 -0.00001 0.00000 0.10875 0.10875 1.12041 D34 1.01489 -0.00000 0.00000 0.11667 0.11668 1.13157 D35 -3.13469 0.00000 0.00000 0.11520 0.11520 -3.01949 D36 -1.11433 -0.00001 0.00000 0.11266 0.11266 -1.00167 D37 -1.01801 -0.00001 0.00000 0.10990 0.10991 -0.90810 D38 1.11559 -0.00001 0.00000 0.10843 0.10843 1.22402 D39 3.13595 -0.00002 0.00000 0.10589 0.10589 -3.04134 D40 -1.00262 -0.00001 0.00000 0.09074 0.09074 -0.91188 D41 1.01396 -0.00000 0.00000 0.09231 0.09231 1.10627 D42 -3.13594 -0.00001 0.00000 0.08987 0.08987 -3.04607 D43 -3.13901 -0.00001 0.00000 0.09192 0.09192 -3.04709 D44 -1.12243 -0.00001 0.00000 0.09349 0.09349 -1.02894 D45 1.01085 -0.00001 0.00000 0.09106 0.09106 1.10191 D46 1.12812 -0.00000 0.00000 0.09343 0.09343 1.22156 D47 -3.13848 0.00000 0.00000 0.09500 0.09500 -3.04348 D48 -1.00520 -0.00000 0.00000 0.09257 0.09257 -0.91263 D49 -3.14149 -0.00000 0.00000 0.04564 0.04564 -3.09585 D50 -1.04457 -0.00000 0.00000 0.04470 0.04470 -0.99986 D51 1.04482 -0.00000 0.00000 0.04407 0.04407 1.08889 D52 1.01160 0.00000 0.00000 0.04446 0.04446 1.05605 D53 3.10852 0.00000 0.00000 0.04352 0.04352 -3.13115 D54 -1.08528 -0.00000 0.00000 0.04289 0.04289 -1.04239 D55 -1.01063 -0.00000 0.00000 0.04343 0.04343 -0.96720 D56 1.08629 -0.00000 0.00000 0.04249 0.04249 1.12878 D57 -3.10750 -0.00000 0.00000 0.04186 0.04186 -3.06565 D58 1.87349 -0.00001 0.00000 0.00341 0.00342 1.87691 D59 -2.29781 -0.00001 0.00000 0.00557 0.00556 -2.29225 D60 -0.21906 -0.00001 0.00000 0.00484 0.00484 -0.21422 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.779126 0.001800 NO RMS Displacement 0.198180 0.001200 NO Predicted change in Energy=-3.169663D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071600 -0.048468 0.047584 2 6 0 0.099876 -0.152813 1.553682 3 6 0 1.393333 -0.035317 2.177456 4 1 0 1.394714 -0.124690 3.266885 5 1 0 2.151817 -0.689328 1.730628 6 1 0 -0.723300 0.343737 2.061797 7 6 0 -1.305916 0.098522 -0.602426 8 1 0 -1.966809 -0.686116 -0.212974 9 1 0 -1.746363 1.061556 -0.303728 10 6 0 -1.247701 0.022683 -2.133241 11 6 0 -2.587546 0.321806 -2.816968 12 1 0 -3.368464 -0.315625 -2.377933 13 1 0 -2.881173 1.358306 -2.598343 14 6 0 -2.548857 0.112815 -4.334549 15 1 0 -3.504839 0.377976 -4.800956 16 1 0 -1.769345 0.730427 -4.798475 17 1 0 -2.333637 -0.933418 -4.584920 18 1 0 -0.489202 0.728223 -2.505110 19 1 0 -0.904058 -0.978670 -2.433365 20 1 0 0.688145 0.841671 -0.157278 21 1 0 0.609630 -0.902226 -0.384732 22 1 0 1.778764 1.106158 1.811086 23 8 0 2.148652 2.309677 1.164818 24 6 0 1.104993 3.152843 1.458145 25 1 0 1.349120 3.951473 2.201646 26 1 0 0.699764 3.692017 0.570632 27 1 0 0.216065 2.625144 1.893335 28 35 0 -0.867175 -2.287563 1.988170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509973 0.000000 3 C 2.506692 1.440809 0.000000 4 H 3.481427 2.147664 1.093090 0.000000 5 H 2.751479 2.128290 1.096669 1.803360 0.000000 6 H 2.200624 1.087364 2.153415 2.481460 3.072978 7 C 1.530252 2.586159 3.877061 4.723853 4.244969 8 H 2.151651 2.770681 4.174716 4.870776 4.554194 9 H 2.158834 2.886739 4.149348 4.901308 4.732864 10 C 2.549827 3.929397 5.055743 6.013771 5.195495 11 C 3.926044 5.152677 6.396812 7.284985 6.645643 12 H 4.217647 5.245330 6.595821 7.388389 6.891548 13 H 4.206996 5.330051 6.559104 7.408332 6.947214 14 C 5.108415 6.462012 7.613738 8.566794 7.715318 15 H 6.039960 7.325103 8.535873 9.452426 8.706233 16 H 5.242141 6.680119 7.697565 8.705890 7.747283 17 H 5.294185 6.649343 7.773456 8.729575 7.750162 18 H 2.726536 4.194882 5.104249 6.131275 5.189018 19 H 2.823525 4.193622 5.237135 6.205359 5.173096 20 H 1.102018 2.064569 2.591791 3.627394 2.837337 21 H 1.097851 2.139840 2.816119 3.815131 2.626483 22 H 2.712473 2.114221 1.259266 1.944694 1.835596 23 O 3.335146 3.226849 2.663633 3.303521 3.051914 24 C 3.647735 3.456407 3.280992 3.754690 3.991536 25 H 4.719276 4.338852 3.987109 4.213303 4.733204 26 H 3.828759 4.013598 4.117759 4.724403 4.759226 27 H 3.252055 2.801055 2.923138 3.292026 3.841787 28 Br 3.108169 2.383511 3.196613 3.380721 3.425638 6 7 8 9 10 6 H 0.000000 7 C 2.738185 0.000000 8 H 2.789533 1.097319 0.000000 9 H 2.675375 1.100295 1.763857 0.000000 10 C 4.239861 1.533798 2.169548 2.162184 0.000000 11 C 5.222858 2.568390 2.860420 2.751580 1.533669 12 H 5.209881 2.752825 2.605561 2.971560 2.161472 13 H 5.234757 2.837636 3.271958 2.577036 2.160657 14 C 6.655767 3.933681 4.238449 4.218012 2.558688 15 H 7.405101 4.747738 4.954534 4.876944 3.512493 16 H 6.950329 4.268594 4.803374 4.506986 2.806507 17 H 6.957238 4.240444 4.394272 4.759561 2.846772 18 H 4.589039 2.164198 3.072063 2.556883 1.100634 19 H 4.689127 2.161983 2.478944 3.067141 1.100396 20 H 2.676642 2.174099 3.063661 2.448801 2.884904 21 H 3.051988 2.172143 2.591186 3.068176 2.713378 22 H 2.627635 4.044208 4.619349 4.111076 5.088332 23 O 3.594107 4.466139 5.273529 4.345753 5.257638 24 C 3.405602 4.403102 5.192900 3.950684 5.313297 25 H 4.162961 5.455022 6.191366 4.920420 6.400791 26 H 3.931878 4.279255 5.185817 3.696940 4.956568 27 H 2.472975 3.863815 4.490648 3.335118 5.012857 28 Br 2.636258 3.549236 2.935790 4.152392 4.740048 11 12 13 14 15 11 C 0.000000 12 H 1.099501 0.000000 13 H 1.099248 1.757292 0.000000 14 C 1.532393 2.164177 2.162427 0.000000 15 H 2.186502 2.524029 2.490283 1.096243 0.000000 16 H 2.182383 3.083898 2.543811 1.097411 1.770923 17 H 2.183051 2.514622 3.081928 1.097091 1.771480 18 H 2.159972 3.065280 2.475323 2.822721 3.806265 19 H 2.161601 2.552645 3.065560 2.740657 3.769620 20 H 4.251395 4.767255 4.354968 5.334698 6.273745 21 H 4.199519 4.488004 4.711240 5.158236 6.170155 22 H 6.410831 6.786995 6.420409 7.581811 8.495046 23 O 6.499063 7.062709 6.353395 7.558825 8.442979 24 C 6.318718 6.837951 5.963638 7.493176 8.253895 25 H 7.338822 7.838129 6.903607 8.523577 9.239439 26 H 5.800048 6.426952 5.320876 6.886583 7.583898 27 H 5.945801 6.304023 5.601155 7.262447 7.981756 28 Br 5.732174 5.404428 6.195534 6.968977 7.755940 16 17 18 19 20 16 H 0.000000 17 H 1.769862 0.000000 18 H 2.626460 3.238611 0.000000 19 H 3.043596 2.583589 1.758049 0.000000 20 H 5.252841 5.646779 2.628941 3.321042 0.000000 21 H 5.273158 5.128876 2.891678 2.548331 1.760419 22 H 7.511095 7.872776 4.890404 5.436856 2.265802 23 O 7.307913 7.979227 4.788282 5.751450 2.456839 24 C 7.298986 8.064758 4.911988 6.020758 2.850415 25 H 8.312741 9.136867 5.993524 7.132072 3.958823 26 H 6.610206 7.561474 4.433723 5.780273 2.941846 27 H 7.232712 7.818704 4.841697 5.741296 2.758378 28 Br 7.482026 6.869477 5.424702 4.611347 4.100496 21 22 23 24 25 21 H 0.000000 22 H 3.197202 0.000000 23 O 3.884072 1.415252 0.000000 24 C 4.481647 2.183449 1.373388 0.000000 25 H 5.549288 2.903954 2.099943 1.118125 0.000000 26 H 4.693390 3.064250 2.088827 1.114719 1.774595 27 H 4.217442 2.180850 2.089294 1.121628 1.771445 28 Br 3.119419 4.306936 5.559473 5.811057 6.624432 26 27 28 26 H 0.000000 27 H 1.766841 0.000000 28 Br 6.341930 5.031609 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -0.065762 0.477426 -0.483891 2 6 0 1.306868 0.263569 0.107861 3 6 0 2.402539 0.905258 -0.573073 4 1 0 3.389095 0.729531 -0.136413 5 1 0 2.413581 0.715123 -1.653078 6 1 0 1.343691 0.279347 1.194487 7 6 0 -1.255684 0.033307 0.369641 8 1 0 -1.086834 -0.998386 0.703119 9 1 0 -1.303823 0.655798 1.275641 10 6 0 -2.589688 0.129783 -0.381133 11 6 0 -3.813678 -0.159552 0.496520 12 1 0 -3.671222 -1.120627 1.011246 13 1 0 -3.880285 0.602413 1.286026 14 6 0 -5.126667 -0.190923 -0.292975 15 1 0 -5.987633 -0.353545 0.365841 16 1 0 -5.289373 0.754212 -0.826414 17 1 0 -5.120709 -0.994635 -1.039715 18 1 0 -2.690643 1.134776 -0.818389 19 1 0 -2.579191 -0.570876 -1.229566 20 1 0 -0.102412 1.565532 -0.654546 21 1 0 -0.109751 0.008255 -1.475465 22 1 0 2.089495 2.123917 -0.521847 23 8 0 1.511339 3.415302 -0.553451 24 6 0 1.216124 3.655496 0.766151 25 1 0 1.880254 4.407058 1.260408 26 1 0 0.178126 4.025469 0.934311 27 1 0 1.294485 2.742200 1.412524 28 35 0 1.562804 -2.106119 0.093852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6286290 0.4429967 0.2731419 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 777.0585863505 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.50D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/524305/Gau-20685.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999607 0.008009 0.002147 -0.026767 Ang= 3.21 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= 14191875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 159. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1366 460. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 159. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1390 170. Error on total polarization charges = 0.01246 SCF Done: E(RB3LYP) = -2962.69742665 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0066 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 -0.000203104 -0.000821356 0.000015284 2 6 -0.000102810 0.001454307 -0.000620599 3 6 -0.000320167 -0.000843285 0.000406501 4 1 -0.000159043 0.000785317 -0.000027443 5 1 0.000059847 -0.000296023 0.000682941 6 1 -0.000008638 -0.000404941 0.000496284 7 6 -0.000293214 0.000214839 0.000588081 8 1 -0.000392357 -0.000140765 -0.000662879 9 1 -0.000105180 -0.000357537 0.000458136 10 6 0.000057451 0.000253444 -0.000149130 11 6 -0.000139782 -0.000163651 -0.000035408 12 1 -0.000063970 -0.000099383 -0.000258188 13 1 -0.000079257 -0.000072861 0.000329035 14 6 -0.000016906 0.000279008 -0.000057169 15 1 -0.000074495 -0.000130693 0.000004301 16 1 -0.000114762 0.000068204 -0.000005347 17 1 0.000105174 0.000012239 0.000044878 18 1 -0.000088235 -0.000133842 -0.000225602 19 1 0.000163543 -0.000039559 0.000327848 20 1 0.000443095 -0.000283272 -0.001510321 21 1 0.000152807 -0.000026443 0.000343161 22 1 0.000732801 -0.000649884 -0.001648516 23 8 0.000465101 0.001575220 0.001630237 24 6 -0.000280308 0.000418340 0.000512545 25 1 0.000179283 -0.000277241 -0.000110290 26 1 0.000218251 -0.000054246 -0.000221729 27 1 0.000107647 0.000101989 -0.000135192 28 35 -0.000242773 -0.000367926 -0.000171419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648516 RMS 0.000496111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005532164 RMS 0.000989238 Search for a saddle point. Step number 10 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02913 0.00088 0.00219 0.00262 0.00269 Eigenvalues --- 0.00304 0.00345 0.00418 0.00935 0.01453 Eigenvalues --- 0.03098 0.03255 0.03389 0.03510 0.03602 Eigenvalues --- 0.03749 0.03952 0.03978 0.04042 0.04107 Eigenvalues --- 0.04130 0.04717 0.04724 0.04873 0.05005 Eigenvalues --- 0.05335 0.07041 0.07302 0.07527 0.07588 Eigenvalues --- 0.08108 0.09254 0.09500 0.09599 0.09656 Eigenvalues --- 0.10699 0.11027 0.11903 0.12091 0.12544 Eigenvalues --- 0.12761 0.13162 0.13638 0.13974 0.14074 Eigenvalues --- 0.16181 0.16526 0.18446 0.18732 0.18944 Eigenvalues --- 0.19844 0.20510 0.23084 0.24866 0.27008 Eigenvalues --- 0.27355 0.28402 0.28433 0.28812 0.29504 Eigenvalues --- 0.31020 0.32111 0.32305 0.32342 0.32453 Eigenvalues --- 0.32979 0.33201 0.33315 0.33513 0.33604 Eigenvalues --- 0.33761 0.34005 0.34452 0.34518 0.35721 Eigenvalues --- 0.35935 0.38738 0.42801 Eigenvectors required to have negative eigenvalues: R23 R7 R10 R5 D20 1 -0.69934 0.49229 0.36483 -0.11919 0.11738 D22 A50 D2 A18 D8 1 -0.10944 0.10476 0.08234 -0.07865 0.07668 RFO step: Lambda0=5.407553347D-05 Lambda=-1.80418185D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11985345 RMS(Int)= 0.00453169 Iteration 2 RMS(Cart)= 0.00703111 RMS(Int)= 0.00034119 Iteration 3 RMS(Cart)= 0.00004277 RMS(Int)= 0.00034070 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00034070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85343 0.00071 0.00000 0.00217 0.00218 2.85561 R2 2.89176 0.00075 0.00000 0.00223 0.00223 2.89398 R3 2.08251 0.00030 0.00000 0.00156 0.00156 2.08407 R4 2.07464 -0.00004 0.00000 -0.00032 -0.00032 2.07431 R5 2.72273 0.00142 0.00000 0.00610 0.00610 2.72884 R6 2.05482 0.00005 0.00000 0.00056 0.00056 2.05538 R7 4.50418 0.00040 0.00000 -0.01650 -0.01650 4.48769 R8 2.06564 -0.00009 0.00000 0.00069 0.00069 2.06633 R9 2.07240 -0.00006 0.00000 -0.00026 -0.00026 2.07214 R10 2.37967 0.00144 0.00000 -0.02237 -0.02238 2.35729 R11 2.07363 0.00010 0.00000 -0.00065 -0.00065 2.07298 R12 2.07926 -0.00015 0.00000 -0.00038 -0.00038 2.07888 R13 2.89846 0.00002 0.00000 0.00005 0.00005 2.89851 R14 2.89821 0.00030 0.00000 0.00101 0.00101 2.89922 R15 2.07990 -0.00007 0.00000 -0.00031 -0.00031 2.07958 R16 2.07945 -0.00000 0.00000 -0.00002 -0.00002 2.07942 R17 2.07776 0.00000 0.00000 -0.00010 -0.00010 2.07766 R18 2.07728 0.00002 0.00000 0.00013 0.00013 2.07740 R19 2.89580 -0.00002 0.00000 -0.00026 -0.00026 2.89554 R20 2.07160 0.00003 0.00000 0.00006 0.00006 2.07165 R21 2.07381 -0.00004 0.00000 -0.00023 -0.00023 2.07357 R22 2.07320 -0.00000 0.00000 0.00007 0.00007 2.07327 R23 2.67444 0.00091 0.00000 0.04057 0.04058 2.71502 R24 2.59533 -0.00003 0.00000 -0.00480 -0.00480 2.59053 R25 2.11295 -0.00023 0.00000 0.00170 0.00170 2.11465 R26 2.10651 0.00007 0.00000 0.00247 0.00247 2.10898 R27 2.11957 -0.00018 0.00000 0.00147 0.00147 2.12104 A1 2.03440 -0.00264 0.00000 -0.00860 -0.00858 2.02582 A2 1.80366 0.00156 0.00000 0.01392 0.01390 1.81756 A3 1.90695 0.00068 0.00000 0.00258 0.00257 1.90952 A4 1.92525 0.00043 0.00000 -0.00582 -0.00579 1.91946 A5 1.92686 0.00081 0.00000 0.00370 0.00371 1.93057 A6 1.85538 -0.00068 0.00000 -0.00531 -0.00534 1.85004 A7 2.02974 0.00407 0.00000 0.01891 0.01891 2.04865 A8 2.00464 -0.00108 0.00000 -0.00346 -0.00349 2.00115 A9 1.80916 -0.00202 0.00000 -0.00470 -0.00460 1.80456 A10 2.02647 -0.00176 0.00000 -0.00613 -0.00621 2.02026 A11 1.93730 -0.00092 0.00000 -0.01559 -0.01557 1.92173 A12 1.58746 0.00058 0.00000 0.00484 0.00478 1.59224 A13 2.01081 -0.00145 0.00000 -0.01618 -0.01571 1.99510 A14 1.97781 -0.00043 0.00000 0.00538 0.00346 1.98127 A15 1.79542 0.00502 0.00000 0.03952 0.03907 1.83449 A16 1.93525 0.00057 0.00000 -0.00691 -0.00614 1.92912 A17 1.94302 -0.00265 0.00000 -0.03622 -0.03578 1.90724 A18 1.78273 -0.00083 0.00000 0.02000 0.01976 1.80249 A19 1.89940 0.00003 0.00000 0.00052 0.00053 1.89993 A20 1.90615 -0.00020 0.00000 -0.00109 -0.00110 1.90505 A21 1.96604 0.00076 0.00000 0.00616 0.00616 1.97220 A22 1.86336 0.00003 0.00000 -0.00256 -0.00256 1.86080 A23 1.91955 -0.00054 0.00000 -0.00387 -0.00387 1.91568 A24 1.90648 -0.00011 0.00000 0.00037 0.00037 1.90685 A25 1.98465 -0.00059 0.00000 -0.00544 -0.00544 1.97921 A26 1.90887 0.00019 0.00000 0.00259 0.00260 1.91147 A27 1.90610 0.00010 0.00000 0.00046 0.00045 1.90655 A28 1.90329 0.00024 0.00000 0.00226 0.00227 1.90556 A29 1.90574 0.00022 0.00000 0.00038 0.00037 1.90611 A30 1.85039 -0.00012 0.00000 0.00012 0.00011 1.85051 A31 1.90647 -0.00005 0.00000 -0.00098 -0.00098 1.90549 A32 1.90561 -0.00011 0.00000 -0.00033 -0.00033 1.90529 A33 1.97452 0.00029 0.00000 0.00220 0.00220 1.97672 A34 1.85201 0.00001 0.00000 -0.00066 -0.00066 1.85134 A35 1.91167 -0.00013 0.00000 -0.00092 -0.00092 1.91075 A36 1.90954 -0.00003 0.00000 0.00050 0.00050 1.91004 A37 1.94587 0.00001 0.00000 -0.00053 -0.00053 1.94534 A38 1.93889 0.00003 0.00000 0.00057 0.00057 1.93946 A39 1.94016 -0.00007 0.00000 -0.00039 -0.00039 1.93977 A40 1.87910 -0.00000 0.00000 0.00034 0.00034 1.87945 A41 1.88036 0.00001 0.00000 -0.00026 -0.00026 1.88010 A42 1.87641 0.00003 0.00000 0.00029 0.00029 1.87670 A43 1.79871 0.00122 0.00000 -0.00250 -0.00250 1.79620 A44 1.99831 -0.00030 0.00000 0.00203 0.00203 2.00033 A45 1.98576 -0.00039 0.00000 0.00041 0.00041 1.98617 A46 1.97827 0.00023 0.00000 0.00283 0.00283 1.98110 A47 1.83725 0.00025 0.00000 -0.00293 -0.00293 1.83432 A48 1.82459 0.00015 0.00000 -0.00185 -0.00185 1.82274 A49 1.82180 0.00014 0.00000 -0.00124 -0.00124 1.82056 A50 2.99104 0.00553 0.00000 0.08572 0.08532 3.07636 A51 3.24417 -0.00295 0.00000 -0.07682 -0.07653 3.16764 D1 -2.94277 -0.00075 0.00000 -0.03731 -0.03731 -2.98008 D2 -0.49329 0.00016 0.00000 -0.02754 -0.02751 -0.52081 D3 1.20935 -0.00053 0.00000 -0.02541 -0.02540 1.18395 D4 -0.82820 -0.00061 0.00000 -0.03950 -0.03953 -0.86773 D5 1.62128 0.00030 0.00000 -0.02972 -0.02973 1.59154 D6 -2.95926 -0.00038 0.00000 -0.02760 -0.02762 -2.98688 D7 1.14162 -0.00036 0.00000 -0.03781 -0.03781 1.10381 D8 -2.69208 0.00055 0.00000 -0.02804 -0.02801 -2.72010 D9 -0.98944 -0.00013 0.00000 -0.02591 -0.02590 -1.01534 D10 -0.88452 -0.00000 0.00000 -0.06723 -0.06722 -0.95174 D11 1.14357 -0.00006 0.00000 -0.07060 -0.07059 1.07299 D12 -3.01799 0.00016 0.00000 -0.06679 -0.06678 -3.08477 D13 -2.93344 -0.00058 0.00000 -0.07521 -0.07522 -3.00866 D14 -0.90535 -0.00064 0.00000 -0.07858 -0.07859 -0.98393 D15 1.21627 -0.00041 0.00000 -0.07477 -0.07478 1.14149 D16 1.30428 -0.00050 0.00000 -0.06740 -0.06739 1.23689 D17 -2.95082 -0.00055 0.00000 -0.07076 -0.07076 -3.02158 D18 -0.82920 -0.00033 0.00000 -0.06695 -0.06695 -0.89615 D19 -3.13008 0.00086 0.00000 -0.01714 -0.01708 3.13602 D20 -0.87519 -0.00009 0.00000 -0.03721 -0.03716 -0.91236 D21 1.03557 0.00148 0.00000 0.00934 0.00930 1.04487 D22 0.71233 -0.00037 0.00000 -0.02827 -0.02822 0.68411 D23 2.96721 -0.00131 0.00000 -0.04835 -0.04830 2.91892 D24 -1.40521 0.00025 0.00000 -0.00180 -0.00183 -1.40704 D25 -1.06799 0.00034 0.00000 -0.02204 -0.02205 -1.09004 D26 1.18690 -0.00061 0.00000 -0.04212 -0.04213 1.14477 D27 3.09766 0.00096 0.00000 0.00443 0.00434 3.10200 D28 0.92091 -0.00035 0.00000 -0.00069 -0.00289 0.91802 D29 -1.25178 -0.00051 0.00000 0.02073 0.02049 -1.23130 D30 2.94322 0.00134 0.00000 0.03914 0.04157 2.98479 D31 -3.02954 -0.00022 0.00000 -0.03564 -0.03564 -3.06518 D32 -0.89741 -0.00018 0.00000 -0.03455 -0.03456 -0.93197 D33 1.12041 -0.00017 0.00000 -0.03272 -0.03272 1.08769 D34 1.13157 -0.00039 0.00000 -0.03776 -0.03775 1.09382 D35 -3.01949 -0.00035 0.00000 -0.03667 -0.03667 -3.05616 D36 -1.00167 -0.00034 0.00000 -0.03484 -0.03484 -1.03650 D37 -0.90810 -0.00005 0.00000 -0.03266 -0.03266 -0.94076 D38 1.22402 -0.00001 0.00000 -0.03157 -0.03157 1.19245 D39 -3.04134 0.00001 0.00000 -0.02974 -0.02974 -3.07108 D40 -0.91188 -0.00014 0.00000 -0.03704 -0.03704 -0.94892 D41 1.10627 -0.00021 0.00000 -0.03855 -0.03855 1.06771 D42 -3.04607 -0.00012 0.00000 -0.03665 -0.03665 -3.08272 D43 -3.04709 -0.00015 0.00000 -0.03832 -0.03832 -3.08541 D44 -1.02894 -0.00022 0.00000 -0.03984 -0.03983 -1.06877 D45 1.10191 -0.00014 0.00000 -0.03794 -0.03793 1.06398 D46 1.22156 -0.00026 0.00000 -0.03991 -0.03991 1.18164 D47 -3.04348 -0.00033 0.00000 -0.04143 -0.04142 -3.08490 D48 -0.91263 -0.00025 0.00000 -0.03952 -0.03952 -0.95216 D49 -3.09585 -0.00010 0.00000 -0.01656 -0.01656 -3.11241 D50 -0.99986 -0.00008 0.00000 -0.01610 -0.01610 -1.01596 D51 1.08889 -0.00007 0.00000 -0.01561 -0.01561 1.07328 D52 1.05605 -0.00014 0.00000 -0.01615 -0.01615 1.03991 D53 -3.13115 -0.00011 0.00000 -0.01568 -0.01568 3.13636 D54 -1.04239 -0.00011 0.00000 -0.01520 -0.01520 -1.05759 D55 -0.96720 -0.00006 0.00000 -0.01512 -0.01512 -0.98232 D56 1.12878 -0.00004 0.00000 -0.01465 -0.01465 1.11413 D57 -3.06565 -0.00003 0.00000 -0.01416 -0.01416 -3.07981 D58 1.87691 0.00000 0.00000 -0.01704 -0.01704 1.85987 D59 -2.29225 -0.00020 0.00000 -0.01908 -0.01908 -2.31133 D60 -0.21422 -0.00014 0.00000 -0.01830 -0.01830 -0.23253 Item Value Threshold Converged? Maximum Force 0.005532 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.515455 0.001800 NO RMS Displacement 0.123078 0.001200 NO Predicted change in Energy=-9.726084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052147 -0.060328 0.006233 2 6 0 0.071153 -0.105725 1.516555 3 6 0 1.355329 0.002300 2.168069 4 1 0 1.310282 -0.030821 3.260095 5 1 0 2.098172 -0.711242 1.792012 6 1 0 -0.748452 0.424013 1.996793 7 6 0 -1.329184 0.044393 -0.646634 8 1 0 -1.958674 -0.774824 -0.277877 9 1 0 -1.810305 0.980023 -0.325183 10 6 0 -1.272331 0.005361 -2.178908 11 6 0 -2.638239 0.216374 -2.844900 12 1 0 -3.353802 -0.513935 -2.440666 13 1 0 -3.025498 1.207276 -2.568062 14 6 0 -2.592113 0.095264 -4.371666 15 1 0 -3.575959 0.280051 -4.818560 16 1 0 -1.888435 0.817409 -4.804545 17 1 0 -2.268360 -0.906788 -4.679508 18 1 0 -0.571364 0.772773 -2.540508 19 1 0 -0.857511 -0.961334 -2.501819 20 1 0 0.655580 0.828166 -0.244187 21 1 0 0.603253 -0.922277 -0.391545 22 1 0 1.810752 1.106381 1.807988 23 8 0 2.293552 2.362008 1.303524 24 6 0 1.266560 3.223167 1.591485 25 1 0 1.471584 3.926723 2.437171 26 1 0 0.972531 3.875737 0.735207 27 1 0 0.315457 2.703834 1.883879 28 35 0 -0.924034 -2.203180 2.016422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511124 0.000000 3 C 2.525023 1.444039 0.000000 4 H 3.488753 2.140323 1.093457 0.000000 5 H 2.792654 2.133385 1.096529 1.799725 0.000000 6 H 2.199516 1.087659 2.152457 2.457883 3.071482 7 C 1.531429 2.581253 3.889851 4.715397 4.273727 8 H 2.152818 2.790677 4.191562 4.874101 4.554831 9 H 2.158910 2.847935 4.146503 4.859433 4.755952 10 C 2.556051 3.933667 5.079451 6.021126 5.257568 11 C 3.929848 5.144594 6.412822 7.274813 6.692908 12 H 4.218241 5.249433 6.609300 7.381446 6.904962 13 H 4.207815 5.291249 6.563120 7.368805 6.995923 14 C 5.116866 6.465642 7.639311 8.572535 7.787178 15 H 6.046291 7.320104 8.556152 9.446516 8.768015 16 H 5.261166 6.681951 7.733289 8.717208 7.857759 17 H 5.296925 6.671298 7.800441 8.752788 7.809316 18 H 2.751130 4.200518 5.145530 6.150883 5.300892 19 H 2.815958 4.212104 5.256721 6.226142 5.218774 20 H 1.102843 2.076997 2.643990 3.666945 2.932056 21 H 1.097680 2.142600 2.823488 3.824795 2.654663 22 H 2.774927 2.140172 1.247422 1.911103 1.840277 23 O 3.546064 3.327783 2.682521 3.243551 3.117957 24 C 3.843066 3.537814 3.273272 3.657131 4.026333 25 H 4.880659 4.366850 3.935356 4.045414 4.724358 26 H 4.107447 4.156324 4.147667 4.663726 4.839864 27 H 3.351935 2.843981 2.908673 3.219004 3.853472 28 Br 3.096063 2.374781 3.175317 3.355300 3.377864 6 7 8 9 10 6 H 0.000000 7 C 2.732959 0.000000 8 H 2.841825 1.096976 0.000000 9 H 2.613092 1.100096 1.761743 0.000000 10 C 4.229207 1.533825 2.166488 2.162331 0.000000 11 C 5.201577 2.564289 2.834412 2.760002 1.534203 12 H 5.230548 2.762129 2.586909 3.014889 2.161181 13 H 5.161040 2.814545 3.211196 2.561024 2.160933 14 C 6.638104 3.933629 4.232895 4.215216 2.560877 15 H 7.380010 4.744312 4.934184 4.878312 3.514245 16 H 6.907425 4.265975 4.799048 4.482994 2.816554 17 H 6.975252 4.248631 4.414484 4.767600 2.842022 18 H 4.554129 2.166007 3.072326 2.546683 1.100469 19 H 4.708353 2.162331 2.488627 3.068294 1.100384 20 H 2.675188 2.171532 3.066763 2.471884 2.852542 21 H 3.056756 2.175738 2.568683 3.073827 2.751908 22 H 2.655333 4.124583 4.700887 4.204573 5.158778 23 O 3.672905 4.722147 5.515612 4.626469 5.513315 24 C 3.472724 4.674577 5.466313 4.262911 5.569211 25 H 4.170308 5.694440 6.422048 5.204271 6.649386 26 H 4.058052 4.678309 5.589814 4.153765 5.339596 27 H 2.518379 4.022557 4.684647 3.517150 5.129236 28 Br 2.633127 3.508219 2.893871 4.049861 4.753920 11 12 13 14 15 11 C 0.000000 12 H 1.099448 0.000000 13 H 1.099315 1.756866 0.000000 14 C 1.532256 2.163343 2.162725 0.000000 15 H 2.186024 2.516773 2.495495 1.096272 0.000000 16 H 2.182580 3.083456 2.539048 1.097288 1.771070 17 H 2.182679 2.518915 3.082324 1.097128 1.771365 18 H 2.161992 3.067172 2.492453 2.809908 3.802615 19 H 2.162335 2.536803 3.067152 2.760719 3.781306 20 H 4.241137 4.764545 4.369720 5.302899 6.255497 21 H 4.221701 4.474810 4.737093 5.204529 6.205632 22 H 6.498847 6.881068 6.522983 7.654783 8.579663 23 O 6.792329 7.360884 6.679437 7.824042 8.733019 24 C 6.630971 7.181359 6.307726 7.760947 8.555735 25 H 7.652295 8.172948 7.257513 8.806473 9.561461 26 H 6.264644 6.933437 5.832367 7.285521 8.028826 27 H 6.105172 6.520673 5.763804 7.374987 8.120377 28 Br 5.694313 5.350042 6.088091 6.990923 7.740550 16 17 18 19 20 16 H 0.000000 17 H 1.769981 0.000000 18 H 2.619643 3.205626 0.000000 19 H 3.086953 2.595341 1.757983 0.000000 20 H 5.221972 5.588520 2.604141 3.254022 0.000000 21 H 5.358133 5.160720 2.978416 2.566830 1.757413 22 H 7.582419 7.923358 4.969426 5.474442 2.371339 23 O 7.561965 8.203215 5.050742 5.954363 2.725992 24 C 7.526677 8.299249 5.143517 6.227107 3.078801 25 H 8.567381 9.380678 6.236853 7.328807 4.178110 26 H 6.944591 7.918021 4.768890 6.101201 3.216732 27 H 7.290456 7.924061 4.908222 5.834694 2.857005 28 Br 7.521943 6.951498 5.454016 4.686269 4.098120 21 22 23 24 25 21 H 0.000000 22 H 3.226678 0.000000 23 O 4.064098 1.436725 0.000000 24 C 4.642960 2.196315 1.370849 0.000000 25 H 5.680531 2.909507 2.099791 1.119023 0.000000 26 H 4.942355 3.085905 2.087932 1.116026 1.774355 27 H 4.290577 2.189410 2.089621 1.122407 1.771502 28 Br 3.125960 4.298336 5.630455 5.867241 6.594826 26 27 28 26 H 0.000000 27 H 1.767640 0.000000 28 Br 6.495515 5.062874 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -0.072965 0.465352 -0.507116 2 6 0 1.274744 0.149463 0.099011 3 6 0 2.442380 0.678213 -0.566044 4 1 0 3.389602 0.424093 -0.082473 5 1 0 2.481226 0.441604 -1.636036 6 1 0 1.299675 0.171205 1.186166 7 6 0 -1.295043 0.082330 0.332583 8 1 0 -1.228547 -0.981789 0.590625 9 1 0 -1.269559 0.638320 1.281496 10 6 0 -2.623773 0.360770 -0.381257 11 6 0 -3.854437 0.080596 0.490951 12 1 0 -3.799850 -0.949092 0.872461 13 1 0 -3.827098 0.734346 1.374329 14 6 0 -5.180085 0.280999 -0.250873 15 1 0 -6.038735 0.101933 0.406750 16 1 0 -5.265222 1.303733 -0.639216 17 1 0 -5.263865 -0.404248 -1.103579 18 1 0 -2.648811 1.408825 -0.715896 19 1 0 -2.680068 -0.251040 -1.294145 20 1 0 -0.049446 1.556998 -0.662099 21 1 0 -0.136447 0.018977 -1.507927 22 1 0 2.291895 1.916443 -0.551774 23 8 0 2.020406 3.327281 -0.548758 24 6 0 1.766199 3.587548 0.772933 25 1 0 2.582700 4.137461 1.305037 26 1 0 0.846628 4.196564 0.943238 27 1 0 1.604474 2.662888 1.388275 28 35 0 1.337317 -2.224488 0.094106 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6131731 0.4358610 0.2673442 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 773.2341110844 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/524305/Gau-20685.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998769 -0.002436 -0.001811 0.049518 Ang= -5.69 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= 14231052. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1523 252. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 2176 2175. Error on total polarization charges = 0.01246 SCF Done: E(RB3LYP) = -2962.69827947 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0066 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 0.000045758 0.000027005 0.000159798 2 6 -0.000037585 0.000183408 0.000155665 3 6 0.000291977 -0.000082062 -0.000310481 4 1 0.000040814 0.000009484 -0.000010385 5 1 -0.000102498 -0.000115070 -0.000016870 6 1 0.000100814 0.000230790 -0.000054801 7 6 0.000033263 0.000064253 -0.000037245 8 1 -0.000055829 -0.000034398 -0.000171382 9 1 0.000055171 -0.000047340 0.000313314 10 6 0.000024065 0.000196309 -0.000023191 11 6 0.000021327 -0.000112992 0.000001266 12 1 -0.000015211 -0.000060382 -0.000125810 13 1 0.000006011 -0.000034526 0.000151797 14 6 0.000042692 0.000123552 -0.000008006 15 1 -0.000017655 -0.000088143 0.000011803 16 1 -0.000063031 0.000051054 -0.000009882 17 1 0.000076431 0.000019814 0.000003450 18 1 -0.000126666 0.000040096 -0.000172595 19 1 0.000081303 -0.000005303 0.000161822 20 1 0.000154386 -0.000178238 -0.000495737 21 1 0.000005404 -0.000077821 0.000211519 22 1 -0.000293748 -0.000076883 0.000386370 23 8 -0.000268362 -0.000134948 -0.000032790 24 6 -0.000002767 -0.000035577 -0.000050830 25 1 0.000023961 0.000091533 0.000021486 26 1 -0.000017003 -0.000040245 -0.000021057 27 1 0.000011104 -0.000043894 0.000031168 28 35 -0.000014124 0.000130522 -0.000068395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495737 RMS 0.000131522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977021 RMS 0.000166249 Search for a saddle point. Step number 11 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02939 -0.00042 0.00219 0.00225 0.00266 Eigenvalues --- 0.00309 0.00340 0.00420 0.01008 0.01463 Eigenvalues --- 0.03088 0.03254 0.03391 0.03504 0.03598 Eigenvalues --- 0.03743 0.03953 0.03978 0.04042 0.04109 Eigenvalues --- 0.04131 0.04717 0.04724 0.04951 0.05055 Eigenvalues --- 0.05457 0.07041 0.07302 0.07527 0.07589 Eigenvalues --- 0.08129 0.09257 0.09501 0.09602 0.09658 Eigenvalues --- 0.10704 0.11132 0.11910 0.12096 0.12544 Eigenvalues --- 0.12767 0.13172 0.13638 0.14000 0.14078 Eigenvalues --- 0.16181 0.16526 0.18472 0.18734 0.18972 Eigenvalues --- 0.19929 0.20523 0.23083 0.24841 0.27009 Eigenvalues --- 0.27355 0.28403 0.28434 0.28813 0.29504 Eigenvalues --- 0.31020 0.32111 0.32306 0.32342 0.32453 Eigenvalues --- 0.32979 0.33201 0.33315 0.33513 0.33604 Eigenvalues --- 0.33761 0.34005 0.34452 0.34518 0.35722 Eigenvalues --- 0.35929 0.38757 0.42801 Eigenvectors required to have negative eigenvalues: R23 R7 R10 D20 R5 1 -0.69853 0.49147 0.36521 0.11884 -0.11878 A50 D22 D2 A18 D8 1 0.10666 -0.10614 0.08511 -0.08331 0.07948 RFO step: Lambda0=1.853029554D-06 Lambda=-1.10101423D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20968436 RMS(Int)= 0.02971068 Iteration 2 RMS(Cart)= 0.06001170 RMS(Int)= 0.00161710 Iteration 3 RMS(Cart)= 0.00246900 RMS(Int)= 0.00004664 Iteration 4 RMS(Cart)= 0.00000562 RMS(Int)= 0.00004649 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85561 0.00001 0.00000 -0.00348 -0.00348 2.85213 R2 2.89398 -0.00009 0.00000 -0.00261 -0.00261 2.89137 R3 2.08407 0.00005 0.00000 0.00169 0.00169 2.08576 R4 2.07431 -0.00001 0.00000 0.00066 0.00066 2.07497 R5 2.72884 -0.00032 0.00000 -0.00890 -0.00890 2.71994 R6 2.05538 0.00001 0.00000 -0.00005 -0.00005 2.05532 R7 4.48769 -0.00013 0.00000 0.02100 0.02100 4.50868 R8 2.06633 -0.00001 0.00000 -0.00028 -0.00028 2.06606 R9 2.07214 0.00001 0.00000 -0.00130 -0.00130 2.07084 R10 2.35729 -0.00050 0.00000 0.02397 0.02397 2.38126 R11 2.07298 0.00000 0.00000 -0.00064 -0.00064 2.07235 R12 2.07888 0.00003 0.00000 0.00101 0.00101 2.07989 R13 2.89851 -0.00000 0.00000 -0.00055 -0.00055 2.89796 R14 2.89922 -0.00007 0.00000 -0.00096 -0.00096 2.89827 R15 2.07958 0.00000 0.00000 -0.00030 -0.00030 2.07929 R16 2.07942 -0.00001 0.00000 0.00039 0.00039 2.07981 R17 2.07766 0.00001 0.00000 -0.00029 -0.00029 2.07737 R18 2.07740 0.00000 0.00000 0.00047 0.00047 2.07787 R19 2.89554 -0.00001 0.00000 -0.00014 -0.00014 2.89541 R20 2.07165 -0.00000 0.00000 -0.00002 -0.00002 2.07164 R21 2.07357 -0.00001 0.00000 -0.00038 -0.00038 2.07320 R22 2.07327 0.00000 0.00000 0.00040 0.00040 2.07367 R23 2.71502 -0.00020 0.00000 -0.05136 -0.05136 2.66366 R24 2.59053 -0.00003 0.00000 0.00427 0.00427 2.59480 R25 2.11465 0.00008 0.00000 -0.00074 -0.00074 2.11390 R26 2.10898 -0.00000 0.00000 -0.00223 -0.00223 2.10675 R27 2.12104 0.00002 0.00000 -0.00274 -0.00274 2.11830 A1 2.02582 -0.00040 0.00000 0.00785 0.00785 2.03367 A2 1.81756 0.00031 0.00000 -0.00376 -0.00377 1.81379 A3 1.90952 0.00007 0.00000 -0.00189 -0.00191 1.90761 A4 1.91946 0.00003 0.00000 0.00159 0.00160 1.92106 A5 1.93057 0.00016 0.00000 0.00002 0.00001 1.93058 A6 1.85004 -0.00014 0.00000 -0.00514 -0.00515 1.84489 A7 2.04865 -0.00009 0.00000 -0.00580 -0.00582 2.04282 A8 2.00115 0.00007 0.00000 -0.00199 -0.00202 1.99913 A9 1.80456 -0.00010 0.00000 0.00343 0.00345 1.80801 A10 2.02026 -0.00001 0.00000 -0.00094 -0.00098 2.01928 A11 1.92173 0.00015 0.00000 0.00755 0.00756 1.92930 A12 1.59224 0.00002 0.00000 0.00217 0.00217 1.59441 A13 1.99510 0.00029 0.00000 0.00849 0.00849 2.00358 A14 1.98127 0.00009 0.00000 0.00654 0.00653 1.98779 A15 1.83449 -0.00098 0.00000 -0.04500 -0.04499 1.78950 A16 1.92912 -0.00014 0.00000 0.00690 0.00660 1.93572 A17 1.90724 0.00022 0.00000 0.00217 0.00196 1.90920 A18 1.80249 0.00050 0.00000 0.01886 0.01882 1.82131 A19 1.89993 -0.00006 0.00000 -0.00001 -0.00002 1.89991 A20 1.90505 -0.00004 0.00000 -0.00086 -0.00086 1.90419 A21 1.97220 0.00006 0.00000 0.00029 0.00028 1.97248 A22 1.86080 -0.00001 0.00000 -0.00575 -0.00575 1.85505 A23 1.91568 0.00001 0.00000 0.00382 0.00382 1.91949 A24 1.90685 0.00004 0.00000 0.00211 0.00211 1.90895 A25 1.97921 -0.00002 0.00000 -0.00013 -0.00013 1.97909 A26 1.91147 0.00005 0.00000 0.00135 0.00135 1.91281 A27 1.90655 -0.00002 0.00000 0.00039 0.00038 1.90694 A28 1.90556 -0.00001 0.00000 0.00145 0.00145 1.90701 A29 1.90611 0.00000 0.00000 -0.00376 -0.00376 1.90235 A30 1.85051 0.00001 0.00000 0.00075 0.00075 1.85125 A31 1.90549 -0.00000 0.00000 -0.00162 -0.00162 1.90387 A32 1.90529 -0.00001 0.00000 0.00153 0.00153 1.90681 A33 1.97672 -0.00001 0.00000 -0.00033 -0.00033 1.97639 A34 1.85134 -0.00000 0.00000 -0.00002 -0.00002 1.85133 A35 1.91075 -0.00001 0.00000 -0.00060 -0.00060 1.91015 A36 1.91004 0.00002 0.00000 0.00106 0.00106 1.91110 A37 1.94534 -0.00001 0.00000 -0.00029 -0.00029 1.94505 A38 1.93946 0.00001 0.00000 0.00094 0.00094 1.94041 A39 1.93977 -0.00001 0.00000 -0.00064 -0.00064 1.93913 A40 1.87945 0.00000 0.00000 0.00090 0.00090 1.88034 A41 1.88010 0.00000 0.00000 -0.00096 -0.00096 1.87914 A42 1.87670 0.00000 0.00000 0.00005 0.00005 1.87675 A43 1.79620 -0.00006 0.00000 0.00987 0.00987 1.80607 A44 2.00033 0.00005 0.00000 -0.00144 -0.00144 1.99890 A45 1.98617 -0.00002 0.00000 -0.00334 -0.00334 1.98282 A46 1.98110 -0.00006 0.00000 -0.00216 -0.00216 1.97894 A47 1.83432 -0.00000 0.00000 0.00196 0.00196 1.83627 A48 1.82274 0.00003 0.00000 0.00396 0.00396 1.82670 A49 1.82056 0.00002 0.00000 0.00206 0.00206 1.82262 A50 3.07636 -0.00084 0.00000 -0.06064 -0.06058 3.01578 A51 3.16764 -0.00006 0.00000 0.01077 0.01082 3.17846 D1 -2.98008 -0.00003 0.00000 -0.06822 -0.06823 -3.04831 D2 -0.52081 -0.00008 0.00000 -0.08055 -0.08054 -0.60135 D3 1.18395 -0.00009 0.00000 -0.07697 -0.07697 1.10698 D4 -0.86773 0.00000 0.00000 -0.06431 -0.06433 -0.93206 D5 1.59154 -0.00006 0.00000 -0.07664 -0.07664 1.51490 D6 -2.98688 -0.00006 0.00000 -0.07307 -0.07307 -3.05996 D7 1.10381 0.00002 0.00000 -0.07283 -0.07283 1.03098 D8 -2.72010 -0.00004 0.00000 -0.08515 -0.08514 -2.80524 D9 -1.01534 -0.00004 0.00000 -0.08158 -0.08157 -1.09691 D10 -0.95174 -0.00008 0.00000 -0.22720 -0.22720 -1.17893 D11 1.07299 -0.00014 0.00000 -0.23453 -0.23452 0.83846 D12 -3.08477 -0.00008 0.00000 -0.23226 -0.23226 2.96616 D13 -3.00866 -0.00023 0.00000 -0.22876 -0.22877 3.04576 D14 -0.98393 -0.00030 0.00000 -0.23609 -0.23609 -1.22003 D15 1.14149 -0.00024 0.00000 -0.23382 -0.23383 0.90767 D16 1.23689 -0.00017 0.00000 -0.22344 -0.22343 1.01345 D17 -3.02158 -0.00024 0.00000 -0.23077 -0.23076 3.03085 D18 -0.89615 -0.00018 0.00000 -0.22850 -0.22849 -1.12464 D19 3.13602 -0.00005 0.00000 -0.00435 -0.00432 3.13170 D20 -0.91236 0.00010 0.00000 0.01914 0.01919 -0.89317 D21 1.04487 0.00018 0.00000 0.01851 0.01845 1.06332 D22 0.68411 -0.00002 0.00000 0.00854 0.00856 0.69267 D23 2.91892 0.00013 0.00000 0.03204 0.03207 2.95099 D24 -1.40704 0.00021 0.00000 0.03140 0.03134 -1.37570 D25 -1.09004 -0.00013 0.00000 0.00207 0.00210 -1.08794 D26 1.14477 0.00003 0.00000 0.02557 0.02560 1.17037 D27 3.10200 0.00010 0.00000 0.02494 0.02487 3.12687 D28 0.91802 -0.00004 0.00000 0.09005 0.08997 1.00799 D29 -1.23130 0.00020 0.00000 0.10968 0.10996 -1.12133 D30 2.98479 -0.00024 0.00000 0.07618 0.07598 3.06077 D31 -3.06518 -0.00017 0.00000 -0.17238 -0.17238 3.04563 D32 -0.93197 -0.00016 0.00000 -0.16961 -0.16961 -1.10158 D33 1.08769 -0.00014 0.00000 -0.16775 -0.16774 0.91995 D34 1.09382 -0.00014 0.00000 -0.17532 -0.17532 0.91850 D35 -3.05616 -0.00013 0.00000 -0.17254 -0.17255 3.05448 D36 -1.03650 -0.00010 0.00000 -0.17068 -0.17068 -1.20719 D37 -0.94076 -0.00015 0.00000 -0.17178 -0.17178 -1.11254 D38 1.19245 -0.00015 0.00000 -0.16901 -0.16901 1.02344 D39 -3.07108 -0.00012 0.00000 -0.16714 -0.16714 3.04496 D40 -0.94892 -0.00008 0.00000 -0.12240 -0.12240 -1.07132 D41 1.06771 -0.00008 0.00000 -0.12247 -0.12247 0.94524 D42 -3.08272 -0.00006 0.00000 -0.12023 -0.12023 3.08023 D43 -3.08541 -0.00012 0.00000 -0.12511 -0.12511 3.07267 D44 -1.06877 -0.00013 0.00000 -0.12518 -0.12518 -1.19395 D45 1.06398 -0.00011 0.00000 -0.12294 -0.12294 0.94104 D46 1.18164 -0.00012 0.00000 -0.12473 -0.12472 1.05692 D47 -3.08490 -0.00013 0.00000 -0.12480 -0.12480 3.07348 D48 -0.95216 -0.00011 0.00000 -0.12255 -0.12255 -1.07471 D49 -3.11241 -0.00007 0.00000 -0.06689 -0.06689 3.10389 D50 -1.01596 -0.00006 0.00000 -0.06530 -0.06530 -1.08126 D51 1.07328 -0.00005 0.00000 -0.06504 -0.06504 1.00824 D52 1.03991 -0.00005 0.00000 -0.06414 -0.06414 0.97577 D53 3.13636 -0.00005 0.00000 -0.06256 -0.06256 3.07380 D54 -1.05759 -0.00004 0.00000 -0.06229 -0.06229 -1.11988 D55 -0.98232 -0.00006 0.00000 -0.06437 -0.06437 -1.04669 D56 1.11413 -0.00006 0.00000 -0.06279 -0.06279 1.05134 D57 -3.07981 -0.00005 0.00000 -0.06253 -0.06253 3.14085 D58 1.85987 0.00009 0.00000 -0.00017 -0.00018 1.85969 D59 -2.31133 0.00010 0.00000 -0.00133 -0.00133 -2.31266 D60 -0.23253 0.00007 0.00000 -0.00270 -0.00270 -0.23523 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.885772 0.001800 NO RMS Displacement 0.253583 0.001200 NO Predicted change in Energy=-1.084085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011279 -0.130754 0.068753 2 6 0 0.019582 -0.050067 1.575854 3 6 0 1.304993 0.000917 2.221443 4 1 0 1.268011 0.068586 3.312030 5 1 0 1.993864 -0.789102 1.901765 6 1 0 -0.746088 0.596942 1.997837 7 6 0 -1.357075 -0.056960 -0.611843 8 1 0 -1.925620 -0.961267 -0.363642 9 1 0 -1.923078 0.788448 -0.191952 10 6 0 -1.261758 0.100670 -2.134274 11 6 0 -2.622665 0.041351 -2.839001 12 1 0 -3.081204 -0.940291 -2.653074 13 1 0 -3.297376 0.782947 -2.387517 14 6 0 -2.532583 0.284406 -4.349098 15 1 0 -3.514782 0.197867 -4.828252 16 1 0 -2.141688 1.286140 -4.566669 17 1 0 -1.863675 -0.442410 -4.827064 18 1 0 -0.768830 1.054124 -2.376416 19 1 0 -0.612863 -0.689696 -2.541155 20 1 0 0.637450 0.721828 -0.246293 21 1 0 0.553252 -1.031137 -0.249431 22 1 0 1.804256 1.058978 1.753350 23 8 0 2.269417 2.204075 1.075703 24 6 0 1.340951 3.164063 1.394779 25 1 0 1.698862 3.931523 2.125694 26 1 0 0.978687 3.744775 0.514766 27 1 0 0.408963 2.745690 1.856197 28 35 0 -1.178190 -2.000846 2.248374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509282 0.000000 3 C 2.514977 1.439328 0.000000 4 H 3.483958 2.141719 1.093310 0.000000 5 H 2.779208 2.133115 1.095841 1.803147 0.000000 6 H 2.196477 1.087631 2.147598 2.462287 3.072081 7 C 1.530048 2.584812 3.888118 4.722671 4.252416 8 H 2.151347 2.894088 4.247979 4.976991 4.530349 9 H 2.157461 2.757204 4.106717 4.793657 4.713252 10 C 2.554899 3.928054 5.056722 6.005247 5.261214 11 C 3.927125 5.145947 6.405952 7.278275 6.669096 12 H 4.198469 5.318948 6.624614 7.450904 6.820977 13 H 4.220819 5.234925 6.560175 7.337433 6.990458 14 C 5.114782 6.459913 7.614418 8.554763 7.791946 15 H 6.043323 7.318864 8.542085 9.442246 8.752852 16 H 5.303771 6.647340 7.720743 8.670778 7.952990 17 H 5.251819 6.685653 7.740701 8.735756 7.763887 18 H 2.826899 4.178668 5.152698 6.121963 5.415975 19 H 2.741092 4.214128 5.180488 6.194550 5.152130 20 H 1.103739 2.073114 2.656134 3.672329 2.955828 21 H 1.098028 2.139852 2.781271 3.795296 2.600305 22 H 2.732782 2.108684 1.260107 1.922998 1.863700 23 O 3.400670 3.223827 2.663970 3.250274 3.117277 24 C 3.792386 3.479861 3.269581 3.641861 4.038668 25 H 4.856031 4.356071 3.951451 4.063902 4.735131 26 H 4.019269 4.055442 4.127432 4.628472 4.848751 27 H 3.409844 2.836629 2.910335 3.166117 3.874111 28 Br 3.108509 2.385892 3.189668 3.376065 3.413266 6 7 8 9 10 6 H 0.000000 7 C 2.758863 0.000000 8 H 3.065273 1.096640 0.000000 9 H 2.493423 1.100628 1.758120 0.000000 10 C 4.193631 1.533535 2.168769 2.164023 0.000000 11 C 5.217780 2.563516 2.760166 2.838035 1.533696 12 H 5.426494 2.814164 2.564628 3.222874 2.159429 13 H 5.076909 2.761020 3.003343 2.590219 2.161799 14 C 6.600972 3.932610 4.219474 4.231715 2.560117 15 H 7.377020 4.743284 4.878706 4.937366 3.513272 16 H 6.746513 4.249727 4.771054 4.408359 2.845375 17 H 6.993464 4.263016 4.493906 4.796124 2.812180 18 H 4.398139 2.166624 3.074284 2.484905 1.100312 19 H 4.719707 2.162510 2.557077 3.069255 1.100589 20 H 2.639298 2.172157 3.068535 2.561971 2.749055 21 H 3.064170 2.174790 2.482485 3.073500 2.850944 22 H 2.603364 4.102861 4.740783 4.213123 5.043056 23 O 3.539276 4.594728 5.448801 4.603038 5.215119 24 C 3.362963 4.656272 5.548052 4.337643 5.349083 25 H 4.136853 5.721962 6.578226 5.326242 6.448879 26 H 3.883709 4.601980 5.599413 4.202328 5.031552 27 H 2.443628 4.130975 4.911159 3.669349 5.070631 28 Br 2.645371 3.462879 2.908952 3.780240 4.861168 11 12 13 14 15 11 C 0.000000 12 H 1.099294 0.000000 13 H 1.099563 1.756930 0.000000 14 C 1.532182 2.162721 2.163620 0.000000 15 H 2.185747 2.492948 2.519279 1.096263 0.000000 16 H 2.183042 3.082455 2.517443 1.097090 1.771482 17 H 2.182312 2.540963 3.083568 1.097338 1.770907 18 H 2.162498 3.066155 2.543071 2.755860 3.779541 19 H 2.159269 2.483552 3.065762 2.811202 3.799963 20 H 4.220608 4.731133 4.480115 5.203215 6.205635 21 H 4.235865 4.358328 4.763366 5.297197 6.246996 22 H 6.459325 6.876145 6.576445 7.526486 8.505948 23 O 6.628329 7.240163 6.708404 7.494851 8.505205 24 C 6.586841 7.265418 6.441239 7.502587 8.432234 25 H 7.645733 8.331880 7.432699 8.551580 9.459368 26 H 6.158964 6.961880 5.956542 6.925340 7.830687 27 H 6.208792 6.789790 5.966441 7.294949 8.158984 28 Br 5.669079 5.363808 5.807921 7.112200 7.769983 16 17 18 19 20 16 H 0.000000 17 H 1.770023 0.000000 18 H 2.595338 3.073105 0.000000 19 H 3.216200 2.617454 1.758514 0.000000 20 H 5.167949 5.347386 2.573998 2.970197 0.000000 21 H 5.592050 5.209881 3.258877 2.593917 1.754989 22 H 7.454174 7.681779 4.865774 5.229063 2.339589 23 O 7.220583 7.676522 4.740301 5.455557 2.570612 24 C 7.155014 7.873221 4.808839 5.844692 3.025317 25 H 8.156936 8.953424 5.885399 6.962702 4.129777 26 H 6.450009 7.358443 4.318837 5.615712 3.135898 27 H 7.063236 7.745633 4.707823 5.672980 2.927232 28 Br 7.627412 7.277392 5.557796 4.997829 4.114957 21 22 23 24 25 21 H 0.000000 22 H 3.153525 0.000000 23 O 3.894585 1.409548 0.000000 24 C 4.574232 2.185087 1.373111 0.000000 25 H 5.619753 2.898492 2.100498 1.118629 0.000000 26 H 4.855339 3.070693 2.086717 1.114847 1.774434 27 H 4.326535 2.191441 2.088972 1.120957 1.772757 28 Br 3.190181 4.301460 5.562599 5.809560 6.594352 26 27 28 26 H 0.000000 27 H 1.766972 0.000000 28 Br 6.377278 5.020205 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -0.102630 0.429561 -0.550268 2 6 0 1.266975 0.280893 0.066185 3 6 0 2.359680 0.939087 -0.600479 4 1 0 3.332769 0.815365 -0.117656 5 1 0 2.423782 0.718048 -1.671880 6 1 0 1.280774 0.327238 1.152741 7 6 0 -1.273207 -0.166981 0.233909 8 1 0 -1.177156 -1.259399 0.237832 9 1 0 -1.203038 0.152818 1.284713 10 6 0 -2.640746 0.236745 -0.330511 11 6 0 -3.816426 -0.461398 0.364181 12 1 0 -3.725499 -1.547415 0.220141 13 1 0 -3.749609 -0.291464 1.448476 14 6 0 -5.183747 0.007739 -0.143685 15 1 0 -6.000800 -0.536302 0.344410 16 1 0 -5.332442 1.077468 0.049125 17 1 0 -5.278571 -0.149417 -1.225564 18 1 0 -2.766376 1.326823 -0.249054 19 1 0 -2.671988 0.006028 -1.406191 20 1 0 -0.231407 1.521114 -0.651107 21 1 0 -0.083775 0.036558 -1.575381 22 1 0 2.019476 2.151410 -0.551438 23 8 0 1.465481 3.446822 -0.508751 24 6 0 1.288101 3.675016 0.833597 25 1 0 2.016121 4.396150 1.282243 26 1 0 0.280959 4.079495 1.088441 27 1 0 1.383727 2.749452 1.458683 28 35 0 1.610606 -2.079786 0.106111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6294405 0.4356230 0.2698106 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 775.4109917694 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.50D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/524305/Gau-20685.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998585 -0.011521 -0.000815 -0.051906 Ang= -6.10 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= 14231052. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 171. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1433 156. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2167. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1453 367. Error on total polarization charges = 0.01246 SCF Done: E(RB3LYP) = -2962.69797659 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0066 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 0.000039723 -0.000482627 -0.000381222 2 6 0.000493742 0.000137554 -0.000543544 3 6 -0.001219703 -0.000328383 0.001413259 4 1 -0.000037342 0.000013176 -0.000041707 5 1 0.000369038 0.000434236 -0.000181465 6 1 -0.000408942 -0.000656544 0.000217697 7 6 -0.000409812 0.000002222 0.000436445 8 1 -0.000171882 -0.000015085 0.000016769 9 1 -0.000092471 -0.000042695 -0.000585370 10 6 0.000045816 -0.000412513 -0.000122136 11 6 -0.000177249 0.000078895 -0.000065492 12 1 -0.000051498 0.000087080 0.000200689 13 1 -0.000021615 0.000096165 -0.000214478 14 6 -0.000081829 -0.000192575 -0.000054586 15 1 -0.000023797 0.000144003 -0.000024025 16 1 0.000105363 -0.000019733 0.000021276 17 1 -0.000073118 -0.000032995 -0.000012352 18 1 0.000196898 -0.000070677 0.000344578 19 1 0.000026216 0.000134718 -0.000241744 20 1 -0.000209352 0.000244767 0.000929770 21 1 -0.000182919 -0.000070452 -0.000296351 22 1 0.000955574 0.000502845 -0.002026336 23 8 0.001326574 0.000814046 0.001142405 24 6 -0.000230187 0.000155124 0.000011918 25 1 -0.000052570 -0.000308284 -0.000136539 26 1 0.000075674 0.000009275 -0.000066673 27 1 0.000041241 0.000184446 -0.000033370 28 35 -0.000231572 -0.000405989 0.000292584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026336 RMS 0.000457479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004299071 RMS 0.000671978 Search for a saddle point. Step number 12 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02962 0.00148 0.00210 0.00230 0.00257 Eigenvalues --- 0.00279 0.00310 0.00427 0.00980 0.01473 Eigenvalues --- 0.03087 0.03253 0.03388 0.03504 0.03601 Eigenvalues --- 0.03741 0.03956 0.03979 0.04042 0.04114 Eigenvalues --- 0.04131 0.04718 0.04724 0.04961 0.05081 Eigenvalues --- 0.05542 0.07041 0.07302 0.07527 0.07591 Eigenvalues --- 0.08128 0.09255 0.09501 0.09606 0.09659 Eigenvalues --- 0.10707 0.11191 0.11904 0.12096 0.12544 Eigenvalues --- 0.12770 0.13177 0.13638 0.14010 0.14083 Eigenvalues --- 0.16181 0.16527 0.18493 0.18737 0.18986 Eigenvalues --- 0.19993 0.20534 0.23083 0.24837 0.27009 Eigenvalues --- 0.27356 0.28403 0.28436 0.28818 0.29505 Eigenvalues --- 0.31020 0.32111 0.32308 0.32342 0.32454 Eigenvalues --- 0.32979 0.33201 0.33315 0.33513 0.33604 Eigenvalues --- 0.33762 0.34005 0.34453 0.34518 0.35723 Eigenvalues --- 0.35927 0.38762 0.42802 Eigenvectors required to have negative eigenvalues: R23 R7 R10 D20 R5 1 0.69838 -0.49133 -0.36555 -0.11998 0.11863 D22 A50 D2 D8 A18 1 0.10651 -0.10328 -0.09023 -0.08478 0.08178 RFO step: Lambda0=6.618872908D-05 Lambda=-8.92456934D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09258803 RMS(Int)= 0.00473267 Iteration 2 RMS(Cart)= 0.00598057 RMS(Int)= 0.00003874 Iteration 3 RMS(Cart)= 0.00002341 RMS(Int)= 0.00003697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85213 0.00009 0.00000 0.00238 0.00238 2.85451 R2 2.89137 0.00078 0.00000 0.00222 0.00222 2.89360 R3 2.08576 -0.00020 0.00000 -0.00077 -0.00077 2.08499 R4 2.07497 0.00005 0.00000 -0.00054 -0.00054 2.07443 R5 2.71994 0.00119 0.00000 0.00840 0.00840 2.72833 R6 2.05532 -0.00002 0.00000 0.00011 0.00011 2.05543 R7 4.50868 0.00053 0.00000 -0.02972 -0.02972 4.47897 R8 2.06606 -0.00004 0.00000 0.00022 0.00022 2.06628 R9 2.07084 -0.00003 0.00000 0.00106 0.00106 2.07190 R10 2.38126 0.00237 0.00000 -0.01966 -0.01966 2.36160 R11 2.07235 0.00011 0.00000 0.00060 0.00060 2.07295 R12 2.07989 -0.00021 0.00000 -0.00087 -0.00087 2.07901 R13 2.89796 0.00015 0.00000 0.00080 0.00080 2.89876 R14 2.89827 0.00035 0.00000 0.00084 0.00084 2.89911 R15 2.07929 -0.00005 0.00000 0.00001 0.00001 2.07930 R16 2.07981 0.00001 0.00000 -0.00022 -0.00022 2.07959 R17 2.07737 -0.00002 0.00000 0.00006 0.00006 2.07742 R18 2.07787 -0.00001 0.00000 -0.00018 -0.00018 2.07769 R19 2.89541 0.00005 0.00000 0.00011 0.00011 2.89552 R20 2.07164 0.00002 0.00000 0.00002 0.00002 2.07165 R21 2.07320 0.00002 0.00000 0.00017 0.00017 2.07337 R22 2.07367 -0.00002 0.00000 -0.00020 -0.00020 2.07347 R23 2.66366 0.00063 0.00000 0.04271 0.04271 2.70637 R24 2.59480 0.00008 0.00000 -0.00369 -0.00369 2.59111 R25 2.11390 -0.00032 0.00000 0.00082 0.00082 2.11472 R26 2.10675 0.00003 0.00000 0.00221 0.00221 2.10896 R27 2.11830 -0.00012 0.00000 0.00212 0.00212 2.12043 A1 2.03367 0.00052 0.00000 -0.00539 -0.00539 2.02828 A2 1.81379 -0.00069 0.00000 0.00190 0.00189 1.81568 A3 1.90761 0.00006 0.00000 0.00217 0.00216 1.90977 A4 1.92106 0.00014 0.00000 -0.00081 -0.00081 1.92024 A5 1.93058 -0.00032 0.00000 -0.00079 -0.00079 1.92979 A6 1.84489 0.00026 0.00000 0.00397 0.00397 1.84886 A7 2.04282 0.00138 0.00000 0.00517 0.00517 2.04799 A8 1.99913 -0.00052 0.00000 -0.00105 -0.00106 1.99807 A9 1.80801 -0.00029 0.00000 -0.00170 -0.00169 1.80632 A10 2.01928 -0.00042 0.00000 -0.00080 -0.00081 2.01848 A11 1.92930 -0.00057 0.00000 -0.00422 -0.00422 1.92508 A12 1.59441 -0.00000 0.00000 0.00057 0.00057 1.59498 A13 2.00358 -0.00131 0.00000 -0.00813 -0.00806 1.99552 A14 1.98779 -0.00047 0.00000 -0.00527 -0.00536 1.98243 A15 1.78950 0.00430 0.00000 0.03688 0.03691 1.82640 A16 1.93572 0.00072 0.00000 -0.00472 -0.00493 1.93079 A17 1.90920 -0.00135 0.00000 -0.00368 -0.00377 1.90542 A18 1.82131 -0.00178 0.00000 -0.01226 -0.01231 1.80900 A19 1.89991 0.00032 0.00000 0.00140 0.00140 1.90131 A20 1.90419 0.00018 0.00000 0.00103 0.00103 1.90523 A21 1.97248 -0.00021 0.00000 -0.00031 -0.00031 1.97218 A22 1.85505 -0.00003 0.00000 0.00208 0.00207 1.85713 A23 1.91949 -0.00009 0.00000 -0.00176 -0.00176 1.91774 A24 1.90895 -0.00015 0.00000 -0.00226 -0.00226 1.90669 A25 1.97909 0.00000 0.00000 -0.00019 -0.00019 1.97890 A26 1.91281 -0.00018 0.00000 -0.00239 -0.00239 1.91042 A27 1.90694 0.00009 0.00000 0.00130 0.00130 1.90824 A28 1.90701 0.00008 0.00000 -0.00054 -0.00054 1.90647 A29 1.90235 0.00007 0.00000 0.00262 0.00262 1.90497 A30 1.85125 -0.00006 0.00000 -0.00083 -0.00083 1.85043 A31 1.90387 0.00000 0.00000 0.00098 0.00098 1.90485 A32 1.90681 -0.00000 0.00000 -0.00100 -0.00100 1.90581 A33 1.97639 0.00007 0.00000 0.00036 0.00036 1.97675 A34 1.85133 -0.00000 0.00000 -0.00011 -0.00011 1.85121 A35 1.91015 0.00002 0.00000 0.00074 0.00073 1.91088 A36 1.91110 -0.00009 0.00000 -0.00099 -0.00099 1.91011 A37 1.94505 0.00007 0.00000 0.00028 0.00028 1.94533 A38 1.94041 -0.00006 0.00000 -0.00074 -0.00074 1.93966 A39 1.93913 0.00002 0.00000 0.00048 0.00048 1.93961 A40 1.88034 -0.00002 0.00000 -0.00048 -0.00048 1.87986 A41 1.87914 -0.00001 0.00000 0.00055 0.00055 1.87970 A42 1.87675 0.00000 0.00000 -0.00008 -0.00008 1.87667 A43 1.80607 0.00056 0.00000 -0.00595 -0.00595 1.80012 A44 1.99890 -0.00018 0.00000 0.00122 0.00122 2.00011 A45 1.98282 -0.00012 0.00000 0.00284 0.00283 1.98565 A46 1.97894 0.00028 0.00000 0.00237 0.00237 1.98131 A47 1.83627 0.00009 0.00000 -0.00226 -0.00227 1.83401 A48 1.82670 -0.00007 0.00000 -0.00344 -0.00344 1.82326 A49 1.82262 0.00000 0.00000 -0.00164 -0.00165 1.82097 A50 3.01578 0.00423 0.00000 0.05524 0.05528 3.07106 A51 3.17846 -0.00037 0.00000 -0.00998 -0.00992 3.16853 D1 -3.04831 -0.00006 0.00000 0.03979 0.03978 -3.00853 D2 -0.60135 0.00035 0.00000 0.04383 0.04383 -0.55751 D3 1.10698 0.00004 0.00000 0.04332 0.04332 1.15030 D4 -0.93206 -0.00008 0.00000 0.03695 0.03695 -0.89511 D5 1.51490 0.00033 0.00000 0.04100 0.04100 1.55590 D6 -3.05996 0.00002 0.00000 0.04049 0.04049 -3.01947 D7 1.03098 -0.00009 0.00000 0.04328 0.04329 1.07427 D8 -2.80524 0.00032 0.00000 0.04733 0.04734 -2.75790 D9 -1.09691 0.00001 0.00000 0.04682 0.04683 -1.05008 D10 -1.17893 -0.00013 0.00000 0.06640 0.06640 -1.11253 D11 0.83846 0.00011 0.00000 0.07020 0.07020 0.90867 D12 2.96616 -0.00010 0.00000 0.06785 0.06784 3.03400 D13 3.04576 0.00031 0.00000 0.06819 0.06819 3.11395 D14 -1.22003 0.00055 0.00000 0.07199 0.07199 -1.14804 D15 0.90767 0.00034 0.00000 0.06964 0.06963 0.97730 D16 1.01345 0.00010 0.00000 0.06429 0.06429 1.07774 D17 3.03085 0.00033 0.00000 0.06809 0.06810 3.09894 D18 -1.12464 0.00012 0.00000 0.06573 0.06574 -1.05891 D19 3.13170 0.00046 0.00000 0.00463 0.00465 3.13635 D20 -0.89317 -0.00018 0.00000 -0.01505 -0.01501 -0.90818 D21 1.06332 -0.00002 0.00000 -0.01066 -0.01070 1.05263 D22 0.69267 0.00008 0.00000 0.00060 0.00061 0.69328 D23 2.95099 -0.00057 0.00000 -0.01908 -0.01905 2.93194 D24 -1.37570 -0.00040 0.00000 -0.01469 -0.01474 -1.39044 D25 -1.08794 0.00061 0.00000 0.00271 0.00272 -1.08522 D26 1.17037 -0.00003 0.00000 -0.01697 -0.01694 1.15343 D27 3.12687 0.00013 0.00000 -0.01258 -0.01263 3.11424 D28 1.00799 -0.00031 0.00000 -0.06519 -0.06538 0.94261 D29 -1.12133 -0.00114 0.00000 -0.08000 -0.07974 -1.20108 D30 3.06077 0.00093 0.00000 -0.05162 -0.05168 3.00909 D31 3.04563 0.00032 0.00000 0.06240 0.06239 3.10802 D32 -1.10158 0.00029 0.00000 0.05981 0.05981 -1.04177 D33 0.91995 0.00016 0.00000 0.05821 0.05821 0.97815 D34 0.91850 0.00012 0.00000 0.06208 0.06208 0.98058 D35 3.05448 0.00008 0.00000 0.05949 0.05949 3.11397 D36 -1.20719 -0.00004 0.00000 0.05790 0.05790 -1.14929 D37 -1.11254 0.00030 0.00000 0.06189 0.06189 -1.05065 D38 1.02344 0.00026 0.00000 0.05930 0.05930 1.08274 D39 3.04496 0.00014 0.00000 0.05770 0.05770 3.10267 D40 -1.07132 0.00004 0.00000 0.04832 0.04832 -1.02300 D41 0.94524 0.00004 0.00000 0.04818 0.04818 0.99342 D42 3.08023 -0.00003 0.00000 0.04642 0.04642 3.12665 D43 3.07267 0.00022 0.00000 0.05193 0.05193 3.12460 D44 -1.19395 0.00022 0.00000 0.05179 0.05179 -1.14217 D45 0.94104 0.00015 0.00000 0.05003 0.05003 0.99106 D46 1.05692 0.00021 0.00000 0.05177 0.05177 1.10869 D47 3.07348 0.00021 0.00000 0.05162 0.05162 3.12511 D48 -1.07471 0.00014 0.00000 0.04987 0.04987 -1.02484 D49 3.10389 0.00012 0.00000 0.02612 0.02612 3.13001 D50 -1.08126 0.00010 0.00000 0.02519 0.02519 -1.05607 D51 1.00824 0.00008 0.00000 0.02491 0.02491 1.03315 D52 0.97577 0.00005 0.00000 0.02407 0.02407 0.99984 D53 3.07380 0.00003 0.00000 0.02314 0.02314 3.09694 D54 -1.11988 0.00001 0.00000 0.02286 0.02286 -1.09702 D55 -1.04669 0.00010 0.00000 0.02435 0.02435 -1.02234 D56 1.05134 0.00008 0.00000 0.02342 0.02342 1.07477 D57 3.14085 0.00006 0.00000 0.02314 0.02314 -3.11919 D58 1.85969 -0.00006 0.00000 0.00636 0.00636 1.86605 D59 -2.31266 -0.00017 0.00000 0.00651 0.00651 -2.30616 D60 -0.23523 -0.00004 0.00000 0.00819 0.00819 -0.22703 Item Value Threshold Converged? Maximum Force 0.004299 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.335307 0.001800 NO RMS Displacement 0.094389 0.001200 NO Predicted change in Energy=-4.750341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020260 -0.123026 0.043287 2 6 0 0.030185 -0.078989 1.553153 3 6 0 1.314902 0.013374 2.205417 4 1 0 1.264540 0.047154 3.297161 5 1 0 2.030365 -0.748965 1.875186 6 1 0 -0.764727 0.519955 1.991841 7 6 0 -1.353970 -0.038395 -0.626773 8 1 0 -1.943445 -0.918760 -0.342530 9 1 0 -1.893544 0.836604 -0.234850 10 6 0 -1.270328 0.062039 -2.155152 11 6 0 -2.643171 0.100160 -2.838851 12 1 0 -3.202857 -0.808339 -2.574473 13 1 0 -3.223796 0.942961 -2.437119 14 6 0 -2.556516 0.221461 -4.363822 15 1 0 -3.552207 0.234308 -4.822348 16 1 0 -2.041406 1.144258 -4.658632 17 1 0 -2.000802 -0.619847 -4.796609 18 1 0 -0.702031 0.962407 -2.432780 19 1 0 -0.696273 -0.791846 -2.545518 20 1 0 0.639122 0.740812 -0.253587 21 1 0 0.562255 -1.013975 -0.299472 22 1 0 1.807119 1.081971 1.784005 23 8 0 2.325198 2.285643 1.206229 24 6 0 1.342986 3.205506 1.469253 25 1 0 1.600520 3.946692 2.267140 26 1 0 1.053955 3.820524 0.583983 27 1 0 0.379500 2.745502 1.814446 28 35 0 -1.063742 -2.088391 2.172281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510541 0.000000 3 C 2.523789 1.443772 0.000000 4 H 3.487820 2.140352 1.093426 0.000000 5 H 2.790730 2.133844 1.096403 1.800641 0.000000 6 H 2.196928 1.087689 2.151069 2.458724 3.071857 7 C 1.531225 2.582559 3.891897 4.718174 4.268305 8 H 2.153645 2.862525 4.240017 4.946868 4.553928 9 H 2.158910 2.781367 4.114212 4.803314 4.728989 10 C 2.555974 3.932271 5.069551 6.012777 5.272184 11 C 3.930699 5.144767 6.412372 7.274864 6.692167 12 H 4.208421 5.293564 6.628176 7.427354 6.869469 13 H 4.220502 5.249290 6.558739 7.336865 7.004626 14 C 5.116743 6.464665 7.627981 8.562798 7.804257 15 H 6.046868 7.319748 8.551436 9.442590 8.774332 16 H 5.288149 6.661389 7.723916 8.684904 7.928076 17 H 5.268408 6.688566 7.773239 8.753083 7.796142 18 H 2.798352 4.184293 5.146024 6.126770 5.380832 19 H 2.768150 4.223152 5.221551 6.219775 5.194133 20 H 1.103331 2.075377 2.651895 3.671528 2.947315 21 H 1.097740 2.142316 2.810053 3.815097 2.637179 22 H 2.770375 2.135091 1.249706 1.911774 1.846748 23 O 3.530844 3.313446 2.679977 3.241577 3.121421 24 C 3.855140 3.538134 3.276039 3.650012 4.034242 25 H 4.899525 4.379708 3.944157 4.047249 4.731552 26 H 4.112476 4.146517 4.146267 4.652311 4.847763 27 H 3.390356 2.857980 2.914165 3.203564 3.865274 28 Br 3.093596 2.370167 3.174345 3.353625 3.384646 6 7 8 9 10 6 H 0.000000 7 C 2.741551 0.000000 8 H 2.984722 1.096958 0.000000 9 H 2.516475 1.100166 1.759371 0.000000 10 C 4.202722 1.533958 2.168098 2.162385 0.000000 11 C 5.200035 2.564083 2.785575 2.808043 1.534143 12 H 5.344162 2.793695 2.565128 3.145469 2.160569 13 H 5.083467 2.781485 3.081006 2.575047 2.161380 14 C 6.610148 3.934358 4.224541 4.226859 2.560843 15 H 7.367823 4.744414 4.897596 4.915187 3.514340 16 H 6.800621 4.257596 4.784806 4.436931 2.834285 17 H 6.993575 4.259579 4.464466 4.789822 2.824156 18 H 4.447130 2.165246 3.073929 2.503283 1.100319 19 H 4.723678 2.163755 2.534699 3.069933 1.100474 20 H 2.657351 2.172291 3.071114 2.534546 2.778971 21 H 3.060055 2.175040 2.507878 3.075673 2.821296 22 H 2.640729 4.130321 4.753084 4.222663 5.101755 23 O 3.644513 4.722005 5.557712 4.687666 5.401028 24 C 3.453655 4.710604 5.576088 4.357843 5.463251 25 H 4.172854 5.743228 6.560693 5.304818 6.548967 26 H 4.022862 4.706941 5.683630 4.273409 5.199170 27 H 2.508742 4.088344 4.845146 3.606971 5.067605 28 Br 2.631623 3.481582 2.909672 3.877943 4.836703 11 12 13 14 15 11 C 0.000000 12 H 1.099324 0.000000 13 H 1.099466 1.756802 0.000000 14 C 1.532241 2.163334 2.162871 0.000000 15 H 2.186002 2.502419 2.509853 1.096272 0.000000 16 H 2.182628 3.083070 2.524616 1.097181 1.771251 17 H 2.182628 2.533447 3.083063 1.097233 1.771186 18 H 2.162496 3.067532 2.521844 2.777956 3.789943 19 H 2.161511 2.506806 3.067519 2.791688 3.793851 20 H 4.226993 4.748388 4.441937 5.232194 6.220720 21 H 4.238454 4.403860 4.767946 5.269912 6.240466 22 H 6.491520 6.904308 6.568661 7.587988 8.548965 23 O 6.769321 7.377386 6.772600 7.688787 8.665772 24 C 6.640210 7.288852 6.421398 7.624658 8.507360 25 H 7.673062 8.314083 7.377431 8.667639 9.518048 26 H 6.263038 7.037235 5.975498 7.104191 7.956513 27 H 6.147158 6.687727 5.857363 7.291226 8.112426 28 Br 5.691730 5.361531 5.924651 7.091151 7.778960 16 17 18 19 20 16 H 0.000000 17 H 1.769959 0.000000 18 H 2.604115 3.126983 0.000000 19 H 3.165933 2.607449 1.757881 0.000000 20 H 5.172274 5.427674 2.568400 3.063539 0.000000 21 H 5.517182 5.191227 3.171042 2.584174 1.757069 22 H 7.504838 7.791080 4.908299 5.340686 2.373265 23 O 7.400445 7.949228 4.915024 5.716278 2.713009 24 C 7.297522 8.066925 4.943627 6.021278 3.088417 25 H 8.311654 9.149828 6.024695 7.133771 4.189990 26 H 6.650464 7.615721 4.511450 5.842177 3.218421 27 H 7.094048 7.790858 4.731603 5.716591 2.891876 28 Br 7.620184 7.183323 5.535773 4.906494 4.097435 21 22 23 24 25 21 H 0.000000 22 H 3.206798 0.000000 23 O 4.032689 1.432151 0.000000 24 C 4.641331 2.196336 1.371157 0.000000 25 H 5.680996 2.912513 2.099947 1.119064 0.000000 26 H 4.939093 3.083339 2.087848 1.116015 1.774167 27 H 4.316911 2.192341 2.089770 1.122081 1.771632 28 Br 3.147665 4.294624 5.616969 5.857639 6.597690 26 27 28 26 H 0.000000 27 H 1.767654 0.000000 28 Br 6.474767 5.057422 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -0.099405 0.422208 -0.534229 2 6 0 1.260804 0.209146 0.087197 3 6 0 2.391786 0.825347 -0.565226 4 1 0 3.350502 0.643891 -0.071750 5 1 0 2.458912 0.596847 -1.635451 6 1 0 1.269625 0.240879 1.174387 7 6 0 -1.298179 -0.086311 0.271376 8 1 0 -1.228354 -1.177174 0.363343 9 1 0 -1.242891 0.315894 1.293893 10 6 0 -2.645878 0.299409 -0.351484 11 6 0 -3.852815 -0.245478 0.423110 12 1 0 -3.785974 -1.341768 0.469963 13 1 0 -3.803858 0.107092 1.463361 14 6 0 -5.197734 0.158852 -0.189648 15 1 0 -6.038357 -0.255189 0.379329 16 1 0 -5.312165 1.249899 -0.207773 17 1 0 -5.285442 -0.199774 -1.222903 18 1 0 -2.720341 1.395402 -0.414389 19 1 0 -2.686580 -0.067783 -1.388092 20 1 0 -0.166753 1.516046 -0.661991 21 1 0 -0.108187 -0.000593 -1.547242 22 1 0 2.142528 2.049686 -0.540171 23 8 0 1.753364 3.427876 -0.526061 24 6 0 1.499453 3.666490 0.800086 25 1 0 2.272068 4.289002 1.317627 26 1 0 0.532009 4.191030 0.985561 27 1 0 1.431992 2.732458 1.418227 28 35 0 1.501319 -2.148767 0.096728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6178271 0.4334815 0.2668418 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 773.4060265513 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/524305/Gau-20685.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999722 0.004268 0.000631 0.023170 Ang= 2.70 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= 14375163. Iteration 1 A*A^-1 deviation from unit magnitude is 1.19D-14 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 1484 151. Iteration 1 A^-1*A deviation from unit magnitude is 1.08D-14 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1732 1084. Error on total polarization charges = 0.01258 SCF Done: E(RB3LYP) = -2962.69840370 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0066 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 -0.000086862 0.000086959 0.000048371 2 6 -0.000135143 -0.000112723 0.000060391 3 6 0.000071987 0.000192698 -0.000147149 4 1 0.000039274 -0.000052964 0.000050019 5 1 -0.000021639 -0.000018479 0.000036666 6 1 0.000042497 0.000036526 0.000002764 7 6 0.000109625 -0.000123909 -0.000190489 8 1 0.000126138 0.000076477 0.000122601 9 1 0.000002325 0.000107292 -0.000093652 10 6 -0.000026570 -0.000041365 0.000068511 11 6 0.000021374 0.000057313 0.000024105 12 1 0.000012811 0.000005634 0.000032804 13 1 -0.000009799 0.000020225 -0.000049354 14 6 0.000023064 -0.000031921 0.000006590 15 1 -0.000001488 0.000033883 0.000012116 16 1 0.000030838 -0.000018798 -0.000003824 17 1 -0.000032087 -0.000021645 -0.000003964 18 1 0.000050507 -0.000003154 0.000027772 19 1 -0.000072072 -0.000052053 -0.000049224 20 1 -0.000194562 0.000078392 0.000135437 21 1 0.000067737 0.000077073 -0.000070770 22 1 -0.000027165 -0.000268514 0.000206986 23 8 -0.000015586 0.000010466 -0.000171170 24 6 0.000048564 -0.000036705 -0.000111522 25 1 0.000012810 0.000025434 0.000007754 26 1 -0.000045996 0.000004263 0.000035059 27 1 0.000001537 -0.000020400 0.000012346 28 35 0.000007880 -0.000010003 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268514 RMS 0.000079303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609278 RMS 0.000105868 Search for a saddle point. Step number 13 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02988 0.00132 0.00227 0.00248 0.00278 Eigenvalues --- 0.00312 0.00318 0.00466 0.00944 0.01480 Eigenvalues --- 0.03082 0.03255 0.03390 0.03492 0.03604 Eigenvalues --- 0.03739 0.03956 0.03979 0.04042 0.04114 Eigenvalues --- 0.04131 0.04718 0.04724 0.04952 0.05057 Eigenvalues --- 0.05523 0.07040 0.07302 0.07526 0.07593 Eigenvalues --- 0.08129 0.09260 0.09501 0.09607 0.09659 Eigenvalues --- 0.10709 0.11206 0.11909 0.12105 0.12544 Eigenvalues --- 0.12770 0.13178 0.13638 0.14019 0.14083 Eigenvalues --- 0.16181 0.16526 0.18490 0.18737 0.18984 Eigenvalues --- 0.19972 0.20549 0.23086 0.24827 0.27009 Eigenvalues --- 0.27356 0.28403 0.28436 0.28819 0.29505 Eigenvalues --- 0.31021 0.32111 0.32308 0.32343 0.32454 Eigenvalues --- 0.32979 0.33201 0.33315 0.33513 0.33604 Eigenvalues --- 0.33761 0.34006 0.34453 0.34518 0.35722 Eigenvalues --- 0.35915 0.38763 0.42802 Eigenvectors required to have negative eigenvalues: R23 R7 R10 D20 R5 1 0.69998 -0.49104 -0.36614 -0.11920 0.11893 A50 D22 A18 D26 D2 1 -0.10624 0.10523 0.08205 -0.07951 -0.07214 RFO step: Lambda0=2.679044501D-06 Lambda=-9.59456187D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05844133 RMS(Int)= 0.00194288 Iteration 2 RMS(Cart)= 0.00235671 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85451 -0.00001 0.00000 -0.00067 -0.00067 2.85384 R2 2.89360 -0.00018 0.00000 -0.00084 -0.00084 2.89275 R3 2.08499 -0.00008 0.00000 -0.00039 -0.00039 2.08460 R4 2.07443 -0.00001 0.00000 0.00000 0.00000 2.07443 R5 2.72833 -0.00001 0.00000 -0.00184 -0.00184 2.72649 R6 2.05543 -0.00001 0.00000 -0.00025 -0.00025 2.05518 R7 4.47897 0.00001 0.00000 0.02027 0.02027 4.49923 R8 2.06628 0.00004 0.00000 0.00002 0.00002 2.06630 R9 2.07190 -0.00001 0.00000 -0.00014 -0.00014 2.07176 R10 2.36160 -0.00026 0.00000 0.00110 0.00110 2.36270 R11 2.07295 -0.00010 0.00000 -0.00028 -0.00028 2.07267 R12 2.07901 0.00005 0.00000 0.00023 0.00023 2.07925 R13 2.89876 -0.00006 0.00000 -0.00051 -0.00051 2.89825 R14 2.89911 -0.00005 0.00000 -0.00020 -0.00020 2.89891 R15 2.07930 0.00002 0.00000 0.00016 0.00016 2.07946 R16 2.07959 0.00002 0.00000 0.00006 0.00006 2.07965 R17 2.07742 -0.00000 0.00000 0.00009 0.00009 2.07751 R18 2.07769 -0.00000 0.00000 -0.00010 -0.00010 2.07759 R19 2.89552 -0.00001 0.00000 0.00001 0.00001 2.89553 R20 2.07165 -0.00000 0.00000 -0.00001 -0.00001 2.07165 R21 2.07337 0.00000 0.00000 0.00006 0.00006 2.07343 R22 2.07347 0.00000 0.00000 -0.00006 -0.00006 2.07341 R23 2.70637 0.00006 0.00000 -0.00263 -0.00263 2.70375 R24 2.59111 0.00000 0.00000 0.00057 0.00057 2.59168 R25 2.11472 0.00003 0.00000 -0.00057 -0.00057 2.11416 R26 2.10896 -0.00001 0.00000 -0.00051 -0.00051 2.10845 R27 2.12043 0.00002 0.00000 -0.00001 -0.00001 2.12042 A1 2.02828 0.00039 0.00000 0.00137 0.00137 2.02964 A2 1.81568 -0.00011 0.00000 -0.00021 -0.00021 1.81547 A3 1.90977 -0.00015 0.00000 -0.00127 -0.00127 1.90850 A4 1.92024 -0.00016 0.00000 -0.00036 -0.00036 1.91988 A5 1.92979 -0.00008 0.00000 0.00031 0.00031 1.93011 A6 1.84886 0.00009 0.00000 0.00002 0.00002 1.84888 A7 2.04799 -0.00040 0.00000 -0.00131 -0.00132 2.04667 A8 1.99807 0.00014 0.00000 0.00403 0.00402 2.00209 A9 1.80632 0.00018 0.00000 -0.00279 -0.00279 1.80353 A10 2.01848 0.00016 0.00000 0.00267 0.00266 2.02113 A11 1.92508 0.00007 0.00000 -0.00110 -0.00111 1.92397 A12 1.59498 -0.00003 0.00000 -0.00347 -0.00346 1.59152 A13 1.99552 0.00016 0.00000 0.00254 0.00256 1.99808 A14 1.98243 0.00008 0.00000 0.00056 0.00053 1.98296 A15 1.82640 -0.00043 0.00000 -0.00416 -0.00416 1.82225 A16 1.93079 -0.00011 0.00000 0.00008 0.00008 1.93087 A17 1.90542 0.00022 0.00000 0.00459 0.00459 1.91002 A18 1.80900 0.00008 0.00000 -0.00429 -0.00429 1.80471 A19 1.90131 -0.00005 0.00000 -0.00100 -0.00100 1.90031 A20 1.90523 -0.00001 0.00000 -0.00024 -0.00024 1.90498 A21 1.97218 -0.00001 0.00000 -0.00035 -0.00036 1.97182 A22 1.85713 0.00002 0.00000 0.00160 0.00160 1.85873 A23 1.91774 0.00004 0.00000 -0.00033 -0.00033 1.91741 A24 1.90669 0.00000 0.00000 0.00044 0.00044 1.90713 A25 1.97890 0.00004 0.00000 0.00060 0.00060 1.97950 A26 1.91042 -0.00001 0.00000 0.00068 0.00068 1.91110 A27 1.90824 -0.00001 0.00000 -0.00098 -0.00098 1.90726 A28 1.90647 -0.00002 0.00000 -0.00032 -0.00032 1.90615 A29 1.90497 -0.00003 0.00000 -0.00027 -0.00027 1.90470 A30 1.85043 0.00002 0.00000 0.00026 0.00026 1.85068 A31 1.90485 0.00000 0.00000 0.00017 0.00017 1.90503 A32 1.90581 0.00002 0.00000 0.00016 0.00016 1.90597 A33 1.97675 -0.00003 0.00000 -0.00028 -0.00028 1.97647 A34 1.85121 0.00000 0.00000 0.00016 0.00016 1.85137 A35 1.91088 0.00001 0.00000 -0.00025 -0.00025 1.91063 A36 1.91011 -0.00000 0.00000 0.00007 0.00007 1.91018 A37 1.94533 -0.00002 0.00000 -0.00014 -0.00014 1.94519 A38 1.93966 0.00001 0.00000 0.00006 0.00006 1.93972 A39 1.93961 0.00001 0.00000 0.00003 0.00003 1.93964 A40 1.87986 0.00000 0.00000 -0.00009 -0.00009 1.87977 A41 1.87970 0.00000 0.00000 0.00010 0.00010 1.87979 A42 1.87667 -0.00000 0.00000 0.00005 0.00005 1.87672 A43 1.80012 -0.00018 0.00000 -0.00148 -0.00148 1.79864 A44 2.00011 0.00000 0.00000 -0.00089 -0.00089 1.99922 A45 1.98565 0.00011 0.00000 0.00050 0.00050 1.98616 A46 1.98131 -0.00005 0.00000 -0.00107 -0.00107 1.98024 A47 1.83401 -0.00003 0.00000 0.00127 0.00127 1.83527 A48 1.82326 -0.00001 0.00000 0.00057 0.00057 1.82383 A49 1.82097 -0.00003 0.00000 -0.00019 -0.00019 1.82078 A50 3.07106 -0.00061 0.00000 -0.01467 -0.01467 3.05639 A51 3.16853 0.00008 0.00000 0.00269 0.00270 3.17123 D1 -3.00853 0.00004 0.00000 0.01057 0.01057 -2.99796 D2 -0.55751 -0.00003 0.00000 0.01898 0.01898 -0.53853 D3 1.15030 0.00006 0.00000 0.01488 0.01487 1.16518 D4 -0.89511 -0.00001 0.00000 0.01077 0.01077 -0.88434 D5 1.55590 -0.00008 0.00000 0.01918 0.01918 1.57509 D6 -3.01947 0.00001 0.00000 0.01508 0.01508 -3.00439 D7 1.07427 -0.00002 0.00000 0.01016 0.01016 1.08443 D8 -2.75790 -0.00009 0.00000 0.01857 0.01857 -2.73933 D9 -1.05008 -0.00000 0.00000 0.01447 0.01446 -1.03562 D10 -1.11253 0.00009 0.00000 0.05522 0.05522 -1.05731 D11 0.90867 0.00008 0.00000 0.05645 0.05645 0.96511 D12 3.03400 0.00007 0.00000 0.05660 0.05660 3.09060 D13 3.11395 0.00008 0.00000 0.05484 0.05484 -3.11440 D14 -1.14804 0.00008 0.00000 0.05607 0.05607 -1.09197 D15 0.97730 0.00007 0.00000 0.05622 0.05622 1.03352 D16 1.07774 0.00012 0.00000 0.05485 0.05485 1.13259 D17 3.09894 0.00012 0.00000 0.05608 0.05608 -3.12817 D18 -1.05891 0.00011 0.00000 0.05623 0.05623 -1.00268 D19 3.13635 -0.00007 0.00000 -0.00365 -0.00365 3.13270 D20 -0.90818 -0.00002 0.00000 -0.00070 -0.00070 -0.90888 D21 1.05263 -0.00014 0.00000 -0.00794 -0.00794 1.04469 D22 0.69328 0.00001 0.00000 -0.01266 -0.01266 0.68063 D23 2.93194 0.00006 0.00000 -0.00971 -0.00971 2.92223 D24 -1.39044 -0.00006 0.00000 -0.01694 -0.01695 -1.40739 D25 -1.08522 -0.00007 0.00000 -0.00912 -0.00912 -1.09434 D26 1.15343 -0.00001 0.00000 -0.00617 -0.00617 1.14726 D27 3.11424 -0.00013 0.00000 -0.01341 -0.01341 3.10083 D28 0.94261 0.00005 0.00000 -0.00592 -0.00596 0.93665 D29 -1.20108 0.00005 0.00000 -0.00798 -0.00797 -1.20904 D30 3.00909 -0.00012 0.00000 -0.01131 -0.01128 2.99781 D31 3.10802 0.00004 0.00000 0.04025 0.04025 -3.13491 D32 -1.04177 0.00004 0.00000 0.04076 0.04076 -1.00101 D33 0.97815 0.00006 0.00000 0.04090 0.04090 1.01905 D34 0.98058 0.00008 0.00000 0.04202 0.04202 1.02260 D35 3.11397 0.00008 0.00000 0.04253 0.04253 -3.12669 D36 -1.14929 0.00009 0.00000 0.04267 0.04267 -1.10662 D37 -1.05065 0.00003 0.00000 0.04002 0.04002 -1.01063 D38 1.08274 0.00003 0.00000 0.04052 0.04052 1.12326 D39 3.10267 0.00004 0.00000 0.04066 0.04066 -3.13985 D40 -1.02300 0.00003 0.00000 0.02578 0.02578 -0.99722 D41 0.99342 0.00004 0.00000 0.02615 0.02615 1.01957 D42 3.12665 0.00003 0.00000 0.02617 0.02617 -3.13037 D43 3.12460 0.00002 0.00000 0.02472 0.02472 -3.13387 D44 -1.14217 0.00003 0.00000 0.02509 0.02509 -1.11707 D45 0.99106 0.00003 0.00000 0.02511 0.02511 1.01617 D46 1.10869 0.00003 0.00000 0.02474 0.02474 1.13342 D47 3.12511 0.00004 0.00000 0.02511 0.02511 -3.13297 D48 -1.02484 0.00003 0.00000 0.02512 0.02512 -0.99972 D49 3.13001 0.00002 0.00000 0.01498 0.01498 -3.13820 D50 -1.05607 0.00002 0.00000 0.01481 0.01481 -1.04127 D51 1.03315 0.00002 0.00000 0.01493 0.01493 1.04808 D52 0.99984 0.00002 0.00000 0.01513 0.01513 1.01497 D53 3.09694 0.00002 0.00000 0.01496 0.01496 3.11190 D54 -1.09702 0.00003 0.00000 0.01508 0.01508 -1.08193 D55 -1.02234 0.00002 0.00000 0.01504 0.01504 -1.00730 D56 1.07477 0.00002 0.00000 0.01487 0.01487 1.08963 D57 -3.11919 0.00002 0.00000 0.01499 0.01499 -3.10420 D58 1.86605 -0.00000 0.00000 0.00840 0.00840 1.87445 D59 -2.30616 0.00005 0.00000 0.00982 0.00982 -2.29634 D60 -0.22703 0.00004 0.00000 0.00915 0.00915 -0.21789 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.211918 0.001800 NO RMS Displacement 0.058965 0.001200 NO Predicted change in Energy=-4.928120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032082 -0.101294 0.040516 2 6 0 0.046581 -0.089834 1.550590 3 6 0 1.332179 0.005417 2.198534 4 1 0 1.289092 0.018792 3.291042 5 1 0 2.056171 -0.740248 1.849603 6 1 0 -0.757849 0.480986 2.008669 7 6 0 -1.343137 -0.006048 -0.625056 8 1 0 -1.948824 -0.865501 -0.312836 9 1 0 -1.861209 0.891812 -0.256157 10 6 0 -1.264983 0.047692 -2.155807 11 6 0 -2.637438 0.152659 -2.833021 12 1 0 -3.259963 -0.697741 -2.520137 13 1 0 -3.150951 1.055103 -2.471630 14 6 0 -2.555679 0.190306 -4.362622 15 1 0 -3.550941 0.268827 -4.815495 16 1 0 -1.964140 1.048141 -4.706248 17 1 0 -2.080835 -0.717304 -4.755842 18 1 0 -0.643690 0.902732 -2.462063 19 1 0 -0.748405 -0.851163 -2.525020 20 1 0 0.647830 0.770180 -0.239249 21 1 0 0.575977 -0.983327 -0.321741 22 1 0 1.808302 1.086035 1.787691 23 8 0 2.294352 2.299368 1.205748 24 6 0 1.293802 3.196608 1.479171 25 1 0 1.546104 3.947698 2.269008 26 1 0 0.974974 3.798547 0.595482 27 1 0 0.348046 2.714116 1.842217 28 35 0 -1.015356 -2.141758 2.125518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510187 0.000000 3 C 2.521642 1.442798 0.000000 4 H 3.487178 2.141216 1.093439 0.000000 5 H 2.788906 2.133283 1.096327 1.800638 0.000000 6 H 2.199242 1.087557 2.151844 2.459282 3.071713 7 C 1.530779 2.582978 3.889744 4.718588 4.268288 8 H 2.152407 2.838249 4.222613 4.924836 4.553220 9 H 2.158431 2.804929 4.124189 4.823814 4.737480 10 C 2.555075 3.934017 5.070238 6.016003 5.262530 11 C 3.930400 5.145757 6.410623 7.275968 6.689860 12 H 4.213105 5.279546 6.621786 7.414656 6.881694 13 H 4.216613 5.264347 6.558256 7.348218 7.000747 14 C 5.115580 6.466553 7.628787 8.566811 7.792742 15 H 6.046146 7.321054 8.550488 9.444807 8.768207 16 H 5.276161 6.669783 7.721981 8.694810 7.895594 17 H 5.277209 6.685111 7.780381 8.755032 7.794052 18 H 2.779863 4.190828 5.141050 6.133124 5.345942 19 H 2.784501 4.221638 5.232067 6.223729 5.197622 20 H 1.103124 2.074765 2.644992 3.665891 2.937366 21 H 1.097741 2.141078 2.810915 3.816409 2.639090 22 H 2.759951 2.131325 1.250288 1.915372 1.844066 23 O 3.498401 3.298435 2.678360 3.249619 3.116174 24 C 3.812849 3.515872 3.271491 3.658061 4.027066 25 H 4.863412 4.366504 3.948710 4.067789 4.734227 26 H 4.050406 4.110188 4.133425 4.653091 4.831404 27 H 3.357452 2.835147 2.903882 3.201473 3.853618 28 Br 3.099653 2.380892 3.182234 3.367032 3.387424 6 7 8 9 10 6 H 0.000000 7 C 2.741583 0.000000 8 H 2.936126 1.096812 0.000000 9 H 2.552572 1.100290 1.760408 0.000000 10 C 4.217557 1.533686 2.167510 2.162566 0.000000 11 C 5.204097 2.564276 2.803956 2.790897 1.534038 12 H 5.306605 2.782802 2.572820 3.099805 2.160637 13 H 5.111715 2.793576 3.129571 2.568738 2.161364 14 C 6.626465 3.934236 4.228920 4.223441 2.560521 15 H 7.376693 4.744442 4.911966 4.902128 3.514035 16 H 6.845942 4.260643 4.792110 4.454025 2.827449 17 H 6.996056 4.255993 4.447436 4.783791 2.830374 18 H 4.492032 2.165572 3.073955 2.519621 1.100405 19 H 4.725363 2.162820 2.516936 3.069859 1.100506 20 H 2.666966 2.171481 3.069769 2.512043 2.802505 21 H 3.058450 2.174873 2.527564 3.075764 2.795698 22 H 2.645761 4.116500 4.726173 4.204802 5.106311 23 O 3.642407 4.679543 5.506999 4.624616 5.388781 24 C 3.444451 4.651691 5.497876 4.275225 5.447579 25 H 4.170620 5.688184 6.484391 5.227302 6.533853 26 H 4.000748 4.619339 5.579156 4.149498 5.162936 27 H 2.497514 4.043121 4.767968 3.550320 5.069109 28 Br 2.637944 3.497764 2.906160 3.948466 4.815158 11 12 13 14 15 11 C 0.000000 12 H 1.099369 0.000000 13 H 1.099411 1.756900 0.000000 14 C 1.532247 2.163191 2.162886 0.000000 15 H 2.185905 2.507507 2.504381 1.096269 0.000000 16 H 2.182704 3.083235 2.530235 1.097213 1.771215 17 H 2.182632 2.527667 3.082889 1.097203 1.771221 18 H 2.162233 3.067535 2.511905 2.788437 3.793756 19 H 2.161243 2.516244 3.067398 2.779870 3.788780 20 H 4.231073 4.756899 4.415365 5.253659 6.230815 21 H 4.233560 4.430455 4.761009 5.245322 6.228415 22 H 6.479721 6.886694 6.537352 7.594275 8.543500 23 O 6.726260 7.329072 6.687498 7.679694 8.633998 24 C 6.581435 7.203971 6.320657 7.614651 8.465593 25 H 7.611508 8.222791 7.273451 8.655700 9.471227 26 H 6.172249 6.917974 5.827257 7.075854 7.888061 27 H 6.109994 6.609737 5.796946 7.300771 8.093619 28 Br 5.699351 5.357756 5.992866 7.064494 7.772886 16 17 18 19 20 16 H 0.000000 17 H 1.769993 0.000000 18 H 2.607892 3.154572 0.000000 19 H 3.137375 2.601894 1.758146 0.000000 20 H 5.182058 5.482502 2.574198 3.130971 0.000000 21 H 5.459208 5.175970 3.102544 2.574081 1.756917 22 H 7.510260 7.822739 4.909814 5.374846 2.356894 23 O 7.392701 7.986434 4.902603 5.753508 2.671604 24 C 7.313652 8.098288 4.954702 6.048852 3.042664 25 H 8.329672 9.179622 6.037387 7.160765 4.146670 26 H 6.656686 7.639866 4.511585 5.858957 3.158292 27 H 7.141713 7.823585 4.774042 5.743360 2.863784 28 Br 7.599254 7.107561 5.518419 4.833673 4.103376 21 22 23 24 25 21 H 0.000000 22 H 3.201655 0.000000 23 O 4.007758 1.430761 0.000000 24 C 4.607648 2.194177 1.371459 0.000000 25 H 5.654037 2.913679 2.099379 1.118765 0.000000 26 H 4.885368 3.077908 2.088234 1.115746 1.774577 27 H 4.290193 2.187686 2.089310 1.122077 1.771784 28 Br 3.140601 4.301839 5.614601 5.852190 6.607809 26 27 28 26 H 0.000000 27 H 1.767308 0.000000 28 Br 6.449003 5.051597 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -0.091183 0.438171 -0.519146 2 6 0 1.270630 0.218834 0.095686 3 6 0 2.399512 0.829526 -0.563363 4 1 0 3.361218 0.648927 -0.075392 5 1 0 2.460241 0.599838 -1.633638 6 1 0 1.287728 0.242095 1.182860 7 6 0 -1.290355 -0.050387 0.297300 8 1 0 -1.200027 -1.133103 0.447509 9 1 0 -1.256904 0.407639 1.297166 10 6 0 -2.636166 0.273520 -0.363057 11 6 0 -3.845409 -0.203527 0.451455 12 1 0 -3.762499 -1.286842 0.619285 13 1 0 -3.817113 0.261839 1.447115 14 6 0 -5.187297 0.108170 -0.219336 15 1 0 -6.030066 -0.241690 0.388236 16 1 0 -5.311808 1.187476 -0.372548 17 1 0 -5.260441 -0.375607 -1.201408 18 1 0 -2.714037 1.359173 -0.524877 19 1 0 -2.670462 -0.186043 -1.362427 20 1 0 -0.149012 1.531050 -0.657543 21 1 0 -0.108838 0.005338 -1.527799 22 1 0 2.146362 2.053759 -0.543603 23 8 0 1.732798 3.423414 -0.534189 24 6 0 1.472350 3.659257 0.791498 25 1 0 2.228501 4.303349 1.306296 26 1 0 0.491085 4.157259 0.975892 27 1 0 1.430367 2.725021 1.411576 28 35 0 1.498881 -2.151091 0.093445 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6182664 0.4352519 0.2677667 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 773.6771853607 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.50D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/524305/Gau-20685.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.002230 0.000387 -0.001240 Ang= 0.30 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= 14191875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2166 1901. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2166 1901. Error on total polarization charges = 0.01252 SCF Done: E(RB3LYP) = -2962.69845290 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0066 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 0.000050290 -0.000005507 -0.000073274 2 6 0.000053989 -0.000078444 0.000025203 3 6 -0.000034344 -0.000153121 0.000078200 4 1 -0.000039038 0.000006278 -0.000023907 5 1 0.000009752 0.000020303 -0.000057486 6 1 0.000021224 0.000063460 -0.000024352 7 6 -0.000012290 0.000000705 0.000062728 8 1 -0.000074611 -0.000050864 0.000039018 9 1 0.000032766 0.000004374 0.000002205 10 6 0.000009189 -0.000035902 -0.000019617 11 6 -0.000006070 -0.000013179 -0.000008469 12 1 -0.000006084 -0.000000327 -0.000012944 13 1 0.000009425 0.000001346 0.000023338 14 6 -0.000007289 0.000014968 0.000006345 15 1 0.000000072 -0.000007348 -0.000003213 16 1 -0.000007849 0.000008531 -0.000000354 17 1 0.000006823 0.000006891 0.000000059 18 1 -0.000021689 -0.000000803 -0.000017444 19 1 0.000012897 0.000018474 0.000022086 20 1 -0.000026653 0.000058309 0.000048424 21 1 0.000013365 0.000002897 -0.000013257 22 1 -0.000023581 0.000226012 -0.000062672 23 8 0.000010559 -0.000119962 0.000017966 24 6 0.000020246 -0.000023082 0.000020773 25 1 0.000001064 -0.000001592 -0.000007606 26 1 0.000041931 0.000003517 -0.000002306 27 1 0.000007831 0.000003664 -0.000021476 28 35 -0.000041925 0.000050401 0.000002032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226012 RMS 0.000044289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194526 RMS 0.000040395 Search for a saddle point. Step number 14 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02973 0.00183 0.00235 0.00273 0.00288 Eigenvalues --- 0.00305 0.00330 0.00584 0.00924 0.01481 Eigenvalues --- 0.03062 0.03257 0.03379 0.03471 0.03607 Eigenvalues --- 0.03742 0.03956 0.03979 0.04042 0.04114 Eigenvalues --- 0.04130 0.04718 0.04724 0.04885 0.05024 Eigenvalues --- 0.05508 0.07041 0.07303 0.07527 0.07594 Eigenvalues --- 0.08137 0.09256 0.09501 0.09607 0.09660 Eigenvalues --- 0.10709 0.11205 0.11900 0.12098 0.12544 Eigenvalues --- 0.12772 0.13175 0.13637 0.14022 0.14082 Eigenvalues --- 0.16181 0.16520 0.18497 0.18748 0.18985 Eigenvalues --- 0.20004 0.20556 0.23087 0.24854 0.27009 Eigenvalues --- 0.27355 0.28403 0.28434 0.28818 0.29505 Eigenvalues --- 0.31021 0.32111 0.32310 0.32343 0.32454 Eigenvalues --- 0.32979 0.33201 0.33315 0.33513 0.33604 Eigenvalues --- 0.33762 0.34005 0.34453 0.34518 0.35724 Eigenvalues --- 0.35949 0.38777 0.42803 Eigenvectors required to have negative eigenvalues: R23 R7 R10 D20 R5 1 0.69734 -0.49293 -0.36574 -0.12020 0.11878 D22 A50 A18 D2 D26 1 0.10575 -0.10492 0.08137 -0.08018 -0.07903 RFO step: Lambda0=7.184711627D-07 Lambda=-1.15941893D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01781126 RMS(Int)= 0.00014288 Iteration 2 RMS(Cart)= 0.00017186 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85384 -0.00004 0.00000 0.00022 0.00022 2.85406 R2 2.89275 -0.00001 0.00000 0.00008 0.00008 2.89283 R3 2.08460 0.00002 0.00000 0.00015 0.00015 2.08475 R4 2.07443 0.00001 0.00000 0.00008 0.00008 2.07451 R5 2.72649 -0.00006 0.00000 0.00061 0.00061 2.72710 R6 2.05518 0.00001 0.00000 0.00015 0.00015 2.05534 R7 4.49923 -0.00002 0.00000 -0.00829 -0.00829 4.49094 R8 2.06630 -0.00002 0.00000 -0.00003 -0.00003 2.06627 R9 2.07176 0.00001 0.00000 0.00006 0.00006 2.07182 R10 2.36270 0.00011 0.00000 0.00048 0.00048 2.36318 R11 2.07267 0.00009 0.00000 0.00011 0.00011 2.07278 R12 2.07925 -0.00001 0.00000 -0.00004 -0.00004 2.07921 R13 2.89825 0.00002 0.00000 0.00013 0.00013 2.89837 R14 2.89891 -0.00000 0.00000 0.00003 0.00003 2.89895 R15 2.07946 -0.00001 0.00000 -0.00002 -0.00002 2.07944 R16 2.07965 -0.00002 0.00000 -0.00004 -0.00004 2.07961 R17 2.07751 0.00000 0.00000 -0.00002 -0.00002 2.07749 R18 2.07759 -0.00000 0.00000 0.00002 0.00002 2.07761 R19 2.89553 0.00000 0.00000 -0.00001 -0.00001 2.89551 R20 2.07165 -0.00000 0.00000 0.00000 0.00000 2.07165 R21 2.07343 0.00000 0.00000 -0.00001 -0.00001 2.07342 R22 2.07341 -0.00000 0.00000 0.00002 0.00002 2.07343 R23 2.70375 -0.00010 0.00000 -0.00112 -0.00112 2.70263 R24 2.59168 -0.00002 0.00000 -0.00002 -0.00002 2.59166 R25 2.11416 -0.00000 0.00000 0.00017 0.00017 2.11433 R26 2.10845 -0.00001 0.00000 0.00013 0.00013 2.10858 R27 2.12042 -0.00001 0.00000 -0.00008 -0.00008 2.12033 A1 2.02964 -0.00012 0.00000 0.00046 0.00046 2.03010 A2 1.81547 -0.00001 0.00000 -0.00097 -0.00097 1.81449 A3 1.90850 0.00007 0.00000 0.00044 0.00044 1.90893 A4 1.91988 0.00008 0.00000 0.00001 0.00001 1.91989 A5 1.93011 -0.00001 0.00000 0.00005 0.00005 1.93016 A6 1.84888 -0.00000 0.00000 -0.00008 -0.00008 1.84880 A7 2.04667 0.00007 0.00000 -0.00043 -0.00043 2.04623 A8 2.00209 -0.00006 0.00000 -0.00179 -0.00179 2.00030 A9 1.80353 -0.00002 0.00000 0.00260 0.00261 1.80613 A10 2.02113 -0.00000 0.00000 -0.00102 -0.00102 2.02011 A11 1.92397 -0.00001 0.00000 0.00018 0.00018 1.92416 A12 1.59152 -0.00000 0.00000 0.00191 0.00191 1.59343 A13 1.99808 -0.00008 0.00000 -0.00069 -0.00069 1.99739 A14 1.98296 -0.00003 0.00000 -0.00039 -0.00039 1.98257 A15 1.82225 0.00012 0.00000 0.00089 0.00089 1.82314 A16 1.93087 0.00007 0.00000 0.00009 0.00009 1.93096 A17 1.91002 -0.00002 0.00000 -0.00078 -0.00078 1.90924 A18 1.80471 -0.00006 0.00000 0.00109 0.00109 1.80579 A19 1.90031 -0.00000 0.00000 0.00016 0.00016 1.90047 A20 1.90498 0.00001 0.00000 -0.00002 -0.00002 1.90496 A21 1.97182 -0.00003 0.00000 0.00003 0.00003 1.97185 A22 1.85873 -0.00001 0.00000 -0.00023 -0.00023 1.85850 A23 1.91741 0.00002 0.00000 0.00025 0.00025 1.91766 A24 1.90713 0.00001 0.00000 -0.00021 -0.00021 1.90693 A25 1.97950 0.00001 0.00000 -0.00020 -0.00020 1.97930 A26 1.91110 -0.00001 0.00000 -0.00006 -0.00006 1.91104 A27 1.90726 0.00000 0.00000 0.00025 0.00025 1.90752 A28 1.90615 -0.00001 0.00000 -0.00001 -0.00001 1.90614 A29 1.90470 0.00000 0.00000 0.00008 0.00008 1.90478 A30 1.85068 -0.00000 0.00000 -0.00005 -0.00005 1.85063 A31 1.90503 -0.00000 0.00000 -0.00006 -0.00006 1.90496 A32 1.90597 -0.00001 0.00000 -0.00007 -0.00007 1.90591 A33 1.97647 -0.00000 0.00000 0.00008 0.00008 1.97655 A34 1.85137 0.00000 0.00000 -0.00002 -0.00002 1.85135 A35 1.91063 0.00001 0.00000 0.00008 0.00008 1.91072 A36 1.91018 0.00000 0.00000 -0.00002 -0.00002 1.91015 A37 1.94519 0.00001 0.00000 0.00004 0.00004 1.94523 A38 1.93972 -0.00001 0.00000 -0.00003 -0.00003 1.93969 A39 1.93964 0.00000 0.00000 0.00003 0.00003 1.93967 A40 1.87977 -0.00000 0.00000 0.00001 0.00001 1.87978 A41 1.87979 -0.00000 0.00000 -0.00004 -0.00004 1.87975 A42 1.87672 -0.00000 0.00000 -0.00002 -0.00002 1.87670 A43 1.79864 0.00005 0.00000 0.00054 0.00054 1.79918 A44 1.99922 0.00002 0.00000 0.00027 0.00027 1.99949 A45 1.98616 -0.00003 0.00000 -0.00010 -0.00010 1.98606 A46 1.98024 0.00001 0.00000 0.00024 0.00024 1.98048 A47 1.83527 -0.00001 0.00000 -0.00052 -0.00052 1.83476 A48 1.82383 0.00000 0.00000 -0.00009 -0.00009 1.82374 A49 1.82078 0.00001 0.00000 0.00014 0.00014 1.82092 A50 3.05639 0.00019 0.00000 0.00447 0.00447 3.06086 A51 3.17123 0.00018 0.00000 0.00063 0.00063 3.17186 D1 -2.99796 -0.00007 0.00000 -0.01046 -0.01046 -3.00842 D2 -0.53853 -0.00006 0.00000 -0.01532 -0.01531 -0.55385 D3 1.16518 -0.00009 0.00000 -0.01239 -0.01239 1.15279 D4 -0.88434 -0.00005 0.00000 -0.01088 -0.01088 -0.89522 D5 1.57509 -0.00003 0.00000 -0.01574 -0.01574 1.55935 D6 -3.00439 -0.00007 0.00000 -0.01281 -0.01281 -3.01720 D7 1.08443 -0.00003 0.00000 -0.01127 -0.01127 1.07316 D8 -2.73933 -0.00001 0.00000 -0.01612 -0.01612 -2.75545 D9 -1.03562 -0.00004 0.00000 -0.01320 -0.01320 -1.04882 D10 -1.05731 -0.00001 0.00000 -0.00596 -0.00596 -1.06327 D11 0.96511 -0.00001 0.00000 -0.00616 -0.00616 0.95896 D12 3.09060 -0.00002 0.00000 -0.00642 -0.00642 3.08419 D13 -3.11440 0.00003 0.00000 -0.00500 -0.00500 -3.11940 D14 -1.09197 0.00002 0.00000 -0.00520 -0.00520 -1.09717 D15 1.03352 0.00002 0.00000 -0.00546 -0.00546 1.02806 D16 1.13259 -0.00002 0.00000 -0.00494 -0.00494 1.12765 D17 -3.12817 -0.00002 0.00000 -0.00514 -0.00514 -3.13331 D18 -1.00268 -0.00003 0.00000 -0.00540 -0.00540 -1.00807 D19 3.13270 0.00000 0.00000 0.00072 0.00072 3.13342 D20 -0.90888 0.00000 0.00000 -0.00016 -0.00016 -0.90904 D21 1.04469 -0.00001 0.00000 0.00146 0.00146 1.04615 D22 0.68063 0.00001 0.00000 0.00592 0.00592 0.68655 D23 2.92223 0.00001 0.00000 0.00505 0.00505 2.92727 D24 -1.40739 -0.00001 0.00000 0.00667 0.00667 -1.40072 D25 -1.09434 0.00002 0.00000 0.00400 0.00400 -1.09034 D26 1.14726 0.00002 0.00000 0.00312 0.00312 1.15038 D27 3.10083 0.00000 0.00000 0.00474 0.00474 3.10557 D28 0.93665 0.00001 0.00000 0.00528 0.00528 0.94193 D29 -1.20904 -0.00003 0.00000 0.00525 0.00526 -1.20379 D30 2.99781 0.00001 0.00000 0.00619 0.00619 3.00400 D31 -3.13491 -0.00001 0.00000 -0.00936 -0.00936 3.13891 D32 -1.00101 -0.00002 0.00000 -0.00955 -0.00955 -1.01057 D33 1.01905 -0.00003 0.00000 -0.00951 -0.00951 1.00954 D34 1.02260 -0.00001 0.00000 -0.00977 -0.00977 1.01283 D35 -3.12669 -0.00002 0.00000 -0.00996 -0.00996 -3.13665 D36 -1.10662 -0.00002 0.00000 -0.00992 -0.00992 -1.11654 D37 -1.01063 -0.00002 0.00000 -0.00951 -0.00951 -1.02015 D38 1.12326 -0.00003 0.00000 -0.00971 -0.00971 1.11356 D39 -3.13985 -0.00003 0.00000 -0.00966 -0.00966 3.13367 D40 -0.99722 -0.00002 0.00000 -0.00754 -0.00754 -1.00477 D41 1.01957 -0.00002 0.00000 -0.00764 -0.00764 1.01194 D42 -3.13037 -0.00003 0.00000 -0.00766 -0.00766 -3.13803 D43 -3.13387 -0.00001 0.00000 -0.00732 -0.00732 -3.14119 D44 -1.11707 -0.00002 0.00000 -0.00741 -0.00741 -1.12449 D45 1.01617 -0.00002 0.00000 -0.00744 -0.00744 1.00874 D46 1.13342 -0.00001 0.00000 -0.00730 -0.00730 1.12613 D47 -3.13297 -0.00001 0.00000 -0.00739 -0.00739 -3.14036 D48 -0.99972 -0.00002 0.00000 -0.00741 -0.00741 -1.00714 D49 -3.13820 -0.00000 0.00000 -0.00405 -0.00405 3.14094 D50 -1.04127 -0.00000 0.00000 -0.00402 -0.00402 -1.04529 D51 1.04808 -0.00001 0.00000 -0.00405 -0.00405 1.04404 D52 1.01497 -0.00001 0.00000 -0.00408 -0.00408 1.01089 D53 3.11190 -0.00001 0.00000 -0.00406 -0.00406 3.10784 D54 -1.08193 -0.00001 0.00000 -0.00408 -0.00408 -1.08602 D55 -1.00730 -0.00001 0.00000 -0.00409 -0.00409 -1.01139 D56 1.08963 -0.00001 0.00000 -0.00407 -0.00407 1.08557 D57 -3.10420 -0.00001 0.00000 -0.00409 -0.00409 -3.10829 D58 1.87445 -0.00001 0.00000 -0.00100 -0.00100 1.87344 D59 -2.29634 -0.00004 0.00000 -0.00157 -0.00157 -2.29791 D60 -0.21789 -0.00004 0.00000 -0.00128 -0.00128 -0.21917 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.066689 0.001800 NO RMS Displacement 0.017812 0.001200 NO Predicted change in Energy=-5.459340D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027000 -0.097855 0.039223 2 6 0 0.040622 -0.084592 1.549407 3 6 0 1.326830 0.005281 2.197622 4 1 0 1.282893 0.019492 3.290072 5 1 0 2.046949 -0.744597 1.849609 6 1 0 -0.759276 0.495085 2.004481 7 6 0 -1.348109 -0.011125 -0.627837 8 1 0 -1.947290 -0.876813 -0.320117 9 1 0 -1.874089 0.880770 -0.255739 10 6 0 -1.268384 0.050312 -2.158284 11 6 0 -2.641518 0.133680 -2.837167 12 1 0 -3.246469 -0.733031 -2.534781 13 1 0 -3.174620 1.021078 -2.466950 14 6 0 -2.557870 0.189869 -4.366089 15 1 0 -3.553927 0.248182 -4.820267 16 1 0 -1.987475 1.065976 -4.699181 17 1 0 -2.059567 -0.701197 -4.768045 18 1 0 -0.662033 0.917625 -2.459895 19 1 0 -0.735219 -0.837513 -2.530527 20 1 0 0.637818 0.777295 -0.240189 21 1 0 0.576682 -0.976684 -0.322215 22 1 0 1.808522 1.083958 1.787392 23 8 0 2.305819 2.294401 1.210415 24 6 0 1.315088 3.200962 1.488747 25 1 0 1.575550 3.945606 2.282161 26 1 0 1.002781 3.810996 0.608199 27 1 0 0.364209 2.727111 1.849652 28 35 0 -1.032826 -2.123474 2.131168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510303 0.000000 3 C 2.521682 1.443119 0.000000 4 H 3.486983 2.141024 1.093425 0.000000 5 H 2.788542 2.133325 1.096358 1.800707 0.000000 6 H 2.198192 1.087637 2.151522 2.459549 3.071757 7 C 1.530822 2.583478 3.890859 4.719440 4.266396 8 H 2.152608 2.841571 4.223383 4.926551 4.547432 9 H 2.158437 2.802962 4.126905 4.825050 4.738022 10 C 2.555193 3.934294 5.070610 6.016190 5.261799 11 C 3.930422 5.146217 6.411971 7.277162 6.687224 12 H 4.212428 5.282616 6.622372 7.416894 6.873375 13 H 4.217023 5.262263 6.561488 7.349550 7.001077 14 C 5.115771 6.466883 7.629369 8.567222 7.791822 15 H 6.046274 7.321493 8.551699 9.445884 8.765995 16 H 5.278739 6.669470 7.724998 8.695895 7.901988 17 H 5.275188 6.685895 7.777359 8.753552 7.788370 18 H 2.784161 4.191976 5.145912 6.136081 5.354754 19 H 2.780591 4.220743 5.226638 6.219855 5.189863 20 H 1.103203 2.074161 2.648333 3.667850 2.944327 21 H 1.097784 2.141531 2.806521 3.813098 2.632939 22 H 2.761629 2.132514 1.250544 1.915051 1.845083 23 O 3.505366 3.302369 2.678258 3.247547 3.116263 24 C 3.826549 3.524600 3.273380 3.656167 4.029054 25 H 4.876306 4.374407 3.949072 4.063977 4.733638 26 H 4.068783 4.121557 4.136997 4.652570 4.835785 27 H 3.372209 2.846143 2.907934 3.201560 3.858026 28 Br 3.098806 2.376505 3.178678 3.361237 3.386088 6 7 8 9 10 6 H 0.000000 7 C 2.744462 0.000000 8 H 2.949108 1.096870 0.000000 9 H 2.549541 1.100268 1.760284 0.000000 10 C 4.217301 1.533754 2.167794 2.162457 0.000000 11 C 5.207207 2.564179 2.799748 2.794792 1.534056 12 H 5.319709 2.785921 2.571629 3.111561 2.160601 13 H 5.109232 2.789968 3.117245 2.569148 2.161342 14 C 6.626633 3.934266 4.228535 4.223728 2.560596 15 H 7.378904 4.744401 4.908996 4.904787 3.514116 16 H 6.839114 4.259669 4.790850 4.448745 2.829280 17 H 6.999211 4.257193 4.452809 4.785178 2.828707 18 H 4.485382 2.165575 3.074173 2.515699 1.100392 19 H 4.726806 2.163049 2.521224 3.069883 1.100483 20 H 2.658958 2.171586 3.070056 2.514086 2.800215 21 H 3.060131 2.174978 2.525948 3.075848 2.798239 22 H 2.643385 4.122724 4.732054 4.216313 5.109221 23 O 3.641824 4.695297 5.521599 4.649687 5.399907 24 C 3.448294 4.678680 5.526603 4.312467 5.468250 25 H 4.175478 5.715907 6.514444 5.266324 6.555825 26 H 4.006210 4.654362 5.616070 4.196308 5.191760 27 H 2.503623 4.070371 4.799916 3.584916 5.088631 28 Br 2.635854 3.489058 2.898138 3.928171 4.814585 11 12 13 14 15 11 C 0.000000 12 H 1.099360 0.000000 13 H 1.099424 1.756889 0.000000 14 C 1.532239 2.163239 2.162873 0.000000 15 H 2.185929 2.506144 2.505862 1.096269 0.000000 16 H 2.182669 3.083200 2.528673 1.097208 1.771220 17 H 2.182653 2.529272 3.082955 1.097211 1.771203 18 H 2.162236 3.067504 2.514726 2.785212 3.792435 19 H 2.161301 2.513426 3.067423 2.783319 3.790351 20 H 4.232326 4.757513 4.421830 5.251719 6.231196 21 H 4.232576 4.423946 4.760589 5.247779 6.228539 22 H 6.487868 6.894604 6.552487 7.598033 8.550762 23 O 6.747427 7.349812 6.721575 7.692979 8.654060 24 C 6.616379 7.243816 6.368431 7.638429 8.498816 25 H 7.649965 8.267070 7.326052 8.682739 9.509309 26 H 6.218851 6.970124 5.889895 7.108751 7.932558 27 H 6.142194 6.650777 5.836687 7.321993 8.123096 28 Br 5.689199 5.348329 5.968096 7.063403 7.765510 16 17 18 19 20 16 H 0.000000 17 H 1.769983 0.000000 18 H 2.606378 3.146624 0.000000 19 H 3.145549 2.603645 1.758083 0.000000 20 H 5.182481 5.473875 2.576121 3.120654 0.000000 21 H 5.468564 5.176012 3.113277 2.572371 1.756960 22 H 7.515687 7.818097 4.916376 5.367224 2.361286 23 O 7.407072 7.985749 4.916790 5.749038 2.681061 24 C 7.331817 8.109413 4.971358 6.055378 3.053207 25 H 8.350243 9.193055 6.054960 7.167974 4.156897 26 H 6.681695 7.657797 4.533917 5.872042 3.171168 27 H 7.153810 7.837212 4.785353 5.753369 2.871251 28 Br 7.598527 7.118722 5.519386 4.844962 4.102298 21 22 23 24 25 21 H 0.000000 22 H 3.195953 0.000000 23 O 4.004855 1.430168 0.000000 24 C 4.612760 2.194167 1.371448 0.000000 25 H 5.657690 2.913435 2.099621 1.118857 0.000000 26 H 4.895826 3.078385 2.088212 1.115815 1.774354 27 H 4.298866 2.188576 2.089428 1.122032 1.771763 28 Br 3.150354 4.298728 5.613551 5.854487 6.607584 26 27 28 26 H 0.000000 27 H 1.767424 0.000000 28 Br 6.456088 5.055604 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -0.090835 0.441545 -0.518228 2 6 0 1.269887 0.206411 0.093462 3 6 0 2.403865 0.806123 -0.567622 4 1 0 3.364493 0.613565 -0.082141 5 1 0 2.459257 0.577002 -1.638340 6 1 0 1.288456 0.232913 1.180617 7 6 0 -1.293308 -0.047688 0.293021 8 1 0 -1.213732 -1.133529 0.426212 9 1 0 -1.253185 0.394127 1.299887 10 6 0 -2.637163 0.300535 -0.359048 11 6 0 -3.849146 -0.188618 0.444168 12 1 0 -3.776789 -1.277274 0.579017 13 1 0 -3.813475 0.246170 1.453336 14 6 0 -5.189543 0.156789 -0.212937 15 1 0 -6.034181 -0.206301 0.384188 16 1 0 -5.305165 1.241658 -0.329374 17 1 0 -5.268553 -0.292902 -1.210639 18 1 0 -2.708260 1.390264 -0.494329 19 1 0 -2.674594 -0.134247 -1.369308 20 1 0 -0.140638 1.536444 -0.643816 21 1 0 -0.112052 0.020750 -1.531940 22 1 0 2.165592 2.033539 -0.544451 23 8 0 1.774725 3.409213 -0.533310 24 6 0 1.527738 3.651084 0.793854 25 1 0 2.298486 4.282546 1.302820 26 1 0 0.556787 4.166849 0.984335 27 1 0 1.473541 2.718608 1.415552 28 35 0 1.475635 -2.161171 0.093853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6176892 0.4350950 0.2675595 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 773.6802569764 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.50D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/524305/Gau-20685.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999988 -0.000615 -0.000292 0.004789 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= 14283372. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 503. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1415 503. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2181. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1556 1263. Error on total polarization charges = 0.01252 SCF Done: E(RB3LYP) = -2962.69845608 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0066 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 -0.000014989 -0.000009734 -0.000001691 2 6 0.000000780 0.000004348 -0.000002923 3 6 0.000000757 -0.000008840 0.000009713 4 1 -0.000006709 0.000005073 0.000002335 5 1 -0.000007349 -0.000009433 0.000002561 6 1 0.000001054 0.000005364 0.000003635 7 6 0.000001074 0.000003181 -0.000009119 8 1 -0.000007167 0.000007678 0.000003080 9 1 0.000004698 0.000009622 0.000002184 10 6 -0.000002245 0.000001505 0.000003517 11 6 0.000000259 0.000004229 0.000001414 12 1 -0.000003574 0.000004647 0.000000258 13 1 0.000002373 0.000005851 0.000000611 14 6 0.000000915 0.000001755 0.000001045 15 1 -0.000000827 0.000003218 0.000000654 16 1 0.000001355 -0.000001015 -0.000001445 17 1 -0.000004308 -0.000000883 0.000001855 18 1 -0.000000816 -0.000000782 -0.000002926 19 1 -0.000004708 -0.000003106 0.000003668 20 1 -0.000006649 0.000031549 0.000028992 21 1 0.000006487 0.000003904 0.000007382 22 1 0.000017737 0.000009421 0.000014181 23 8 -0.000007339 -0.000062316 -0.000061148 24 6 0.000008263 -0.000001801 0.000006168 25 1 0.000006590 -0.000009367 -0.000002362 26 1 0.000018359 0.000003120 -0.000001779 27 1 0.000002752 0.000002224 -0.000013087 28 35 -0.000006774 0.000000589 0.000003228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062316 RMS 0.000012174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093133 RMS 0.000020857 Search for a saddle point. Step number 15 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02945 0.00132 0.00236 0.00244 0.00287 Eigenvalues --- 0.00303 0.00359 0.00692 0.00888 0.01482 Eigenvalues --- 0.02843 0.03257 0.03318 0.03425 0.03607 Eigenvalues --- 0.03721 0.03955 0.03978 0.04041 0.04103 Eigenvalues --- 0.04125 0.04585 0.04718 0.04726 0.05010 Eigenvalues --- 0.05464 0.07042 0.07304 0.07526 0.07593 Eigenvalues --- 0.08135 0.09236 0.09501 0.09607 0.09658 Eigenvalues --- 0.10705 0.11108 0.11874 0.12084 0.12544 Eigenvalues --- 0.12754 0.13169 0.13635 0.14026 0.14046 Eigenvalues --- 0.16181 0.16499 0.18489 0.18750 0.18982 Eigenvalues --- 0.19953 0.20565 0.23084 0.24745 0.27009 Eigenvalues --- 0.27356 0.28403 0.28432 0.28820 0.29505 Eigenvalues --- 0.31021 0.32111 0.32310 0.32342 0.32454 Eigenvalues --- 0.32979 0.33199 0.33315 0.33513 0.33604 Eigenvalues --- 0.33762 0.34005 0.34453 0.34518 0.35724 Eigenvalues --- 0.35925 0.38776 0.42803 Eigenvectors required to have negative eigenvalues: R23 R7 R10 D20 R5 1 0.69231 -0.49534 -0.36340 -0.12287 0.11865 A50 D22 D26 D2 A18 1 -0.10913 0.10451 -0.08050 -0.07761 0.07753 RFO step: Lambda0=2.405446474D-09 Lambda=-2.76850030D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00880352 RMS(Int)= 0.00004224 Iteration 2 RMS(Cart)= 0.00005593 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85406 -0.00003 0.00000 -0.00026 -0.00026 2.85380 R2 2.89283 -0.00001 0.00000 -0.00010 -0.00010 2.89273 R3 2.08475 0.00002 0.00000 0.00009 0.00009 2.08484 R4 2.07451 -0.00000 0.00000 0.00004 0.00004 2.07455 R5 2.72710 -0.00002 0.00000 -0.00012 -0.00012 2.72698 R6 2.05534 0.00000 0.00000 0.00008 0.00008 2.05541 R7 4.49094 0.00000 0.00000 -0.00010 -0.00010 4.49084 R8 2.06627 0.00000 0.00000 -0.00002 -0.00002 2.06626 R9 2.07182 0.00000 0.00000 -0.00001 -0.00001 2.07181 R10 2.36318 -0.00002 0.00000 0.00168 0.00168 2.36487 R11 2.07278 -0.00000 0.00000 -0.00002 -0.00002 2.07276 R12 2.07921 0.00000 0.00000 0.00001 0.00001 2.07922 R13 2.89837 -0.00000 0.00000 0.00006 0.00006 2.89843 R14 2.89895 -0.00001 0.00000 -0.00005 -0.00005 2.89890 R15 2.07944 0.00000 0.00000 -0.00000 -0.00000 2.07944 R16 2.07961 0.00000 0.00000 0.00001 0.00001 2.07963 R17 2.07749 0.00000 0.00000 -0.00001 -0.00001 2.07748 R18 2.07761 -0.00000 0.00000 0.00001 0.00001 2.07762 R19 2.89551 0.00000 0.00000 0.00002 0.00002 2.89553 R20 2.07165 -0.00000 0.00000 -0.00000 -0.00000 2.07165 R21 2.07342 0.00000 0.00000 -0.00000 -0.00000 2.07342 R22 2.07343 0.00000 0.00000 0.00001 0.00001 2.07344 R23 2.70263 -0.00003 0.00000 -0.00250 -0.00250 2.70012 R24 2.59166 0.00001 0.00000 0.00047 0.00047 2.59213 R25 2.11433 -0.00000 0.00000 -0.00013 -0.00013 2.11421 R26 2.10858 -0.00000 0.00000 -0.00020 -0.00020 2.10838 R27 2.12033 0.00000 0.00000 -0.00020 -0.00020 2.12013 A1 2.03010 0.00006 0.00000 0.00106 0.00106 2.03115 A2 1.81449 -0.00004 0.00000 -0.00144 -0.00144 1.81306 A3 1.90893 -0.00002 0.00000 -0.00000 -0.00001 1.90893 A4 1.91989 -0.00001 0.00000 0.00018 0.00018 1.92008 A5 1.93016 -0.00002 0.00000 0.00004 0.00004 1.93019 A6 1.84880 0.00002 0.00000 0.00001 0.00001 1.84880 A7 2.04623 -0.00008 0.00000 -0.00059 -0.00059 2.04565 A8 2.00030 0.00002 0.00000 -0.00023 -0.00023 2.00007 A9 1.80613 0.00005 0.00000 0.00048 0.00048 1.80662 A10 2.02011 0.00004 0.00000 -0.00014 -0.00014 2.01997 A11 1.92416 0.00001 0.00000 0.00044 0.00044 1.92459 A12 1.59343 -0.00001 0.00000 0.00054 0.00054 1.59397 A13 1.99739 0.00002 0.00000 0.00031 0.00032 1.99771 A14 1.98257 0.00001 0.00000 0.00020 0.00020 1.98277 A15 1.82314 -0.00008 0.00000 -0.00151 -0.00151 1.82163 A16 1.93096 -0.00001 0.00000 0.00016 0.00016 1.93112 A17 1.90924 0.00006 0.00000 0.00187 0.00187 1.91111 A18 1.80579 -0.00000 0.00000 -0.00118 -0.00118 1.80461 A19 1.90047 0.00001 0.00000 0.00027 0.00027 1.90074 A20 1.90496 0.00001 0.00000 0.00013 0.00013 1.90509 A21 1.97185 -0.00003 0.00000 -0.00050 -0.00050 1.97135 A22 1.85850 -0.00000 0.00000 -0.00008 -0.00008 1.85842 A23 1.91766 0.00001 0.00000 0.00015 0.00015 1.91781 A24 1.90693 0.00001 0.00000 0.00006 0.00006 1.90699 A25 1.97930 0.00001 0.00000 0.00029 0.00029 1.97959 A26 1.91104 -0.00000 0.00000 -0.00009 -0.00009 1.91095 A27 1.90752 -0.00000 0.00000 -0.00005 -0.00005 1.90746 A28 1.90614 -0.00000 0.00000 -0.00000 -0.00000 1.90614 A29 1.90478 -0.00001 0.00000 -0.00010 -0.00010 1.90468 A30 1.85063 0.00000 0.00000 -0.00007 -0.00007 1.85056 A31 1.90496 0.00000 0.00000 -0.00001 -0.00001 1.90496 A32 1.90591 0.00000 0.00000 0.00009 0.00009 1.90600 A33 1.97655 -0.00001 0.00000 -0.00013 -0.00013 1.97642 A34 1.85135 -0.00000 0.00000 0.00002 0.00002 1.85138 A35 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 A36 1.91015 0.00000 0.00000 0.00003 0.00003 1.91018 A37 1.94523 0.00000 0.00000 0.00005 0.00005 1.94528 A38 1.93969 0.00000 0.00000 0.00001 0.00001 1.93970 A39 1.93967 0.00000 0.00000 -0.00004 -0.00004 1.93963 A40 1.87978 -0.00000 0.00000 0.00002 0.00002 1.87980 A41 1.87975 -0.00000 0.00000 -0.00001 -0.00001 1.87974 A42 1.87670 -0.00000 0.00000 -0.00003 -0.00003 1.87667 A43 1.79918 -0.00001 0.00000 0.00015 0.00015 1.79932 A44 1.99949 0.00000 0.00000 -0.00011 -0.00011 1.99938 A45 1.98606 0.00000 0.00000 -0.00042 -0.00042 1.98564 A46 1.98048 0.00000 0.00000 0.00002 0.00002 1.98050 A47 1.83476 -0.00000 0.00000 0.00013 0.00013 1.83488 A48 1.82374 -0.00000 0.00000 0.00023 0.00023 1.82397 A49 1.82092 -0.00000 0.00000 0.00024 0.00024 1.82116 A50 3.06086 -0.00009 0.00000 -0.00370 -0.00370 3.05716 A51 3.17186 0.00007 0.00000 0.00224 0.00224 3.17410 D1 -3.00842 -0.00000 0.00000 -0.00302 -0.00302 -3.01143 D2 -0.55385 -0.00001 0.00000 -0.00437 -0.00437 -0.55822 D3 1.15279 0.00000 0.00000 -0.00358 -0.00358 1.14921 D4 -0.89522 -0.00000 0.00000 -0.00321 -0.00321 -0.89843 D5 1.55935 -0.00002 0.00000 -0.00456 -0.00456 1.55478 D6 -3.01720 0.00000 0.00000 -0.00378 -0.00378 -3.02098 D7 1.07316 -0.00001 0.00000 -0.00390 -0.00390 1.06926 D8 -2.75545 -0.00003 0.00000 -0.00526 -0.00526 -2.76071 D9 -1.04882 -0.00001 0.00000 -0.00447 -0.00447 -1.05329 D10 -1.06327 -0.00001 0.00000 -0.00343 -0.00343 -1.06670 D11 0.95896 -0.00001 0.00000 -0.00330 -0.00330 0.95565 D12 3.08419 -0.00001 0.00000 -0.00347 -0.00347 3.08071 D13 -3.11940 0.00001 0.00000 -0.00240 -0.00240 -3.12180 D14 -1.09717 0.00001 0.00000 -0.00228 -0.00228 -1.09945 D15 1.02806 0.00001 0.00000 -0.00245 -0.00245 1.02561 D16 1.12765 -0.00000 0.00000 -0.00254 -0.00254 1.12511 D17 -3.13331 0.00000 0.00000 -0.00242 -0.00242 -3.13573 D18 -1.00807 0.00000 0.00000 -0.00259 -0.00259 -1.01066 D19 3.13342 -0.00003 0.00000 -0.00373 -0.00373 3.12969 D20 -0.90904 -0.00002 0.00000 -0.00302 -0.00302 -0.91206 D21 1.04615 -0.00006 0.00000 -0.00519 -0.00519 1.04096 D22 0.68655 -0.00001 0.00000 -0.00232 -0.00232 0.68423 D23 2.92727 0.00001 0.00000 -0.00161 -0.00161 2.92567 D24 -1.40072 -0.00003 0.00000 -0.00378 -0.00378 -1.40451 D25 -1.09034 -0.00002 0.00000 -0.00315 -0.00315 -1.09350 D26 1.15038 -0.00000 0.00000 -0.00245 -0.00245 1.14794 D27 3.10557 -0.00005 0.00000 -0.00462 -0.00462 3.10095 D28 0.94193 0.00002 0.00000 0.01133 0.01132 0.95325 D29 -1.20379 0.00001 0.00000 0.01072 0.01072 -1.19307 D30 3.00400 -0.00003 0.00000 0.00966 0.00966 3.01367 D31 3.13891 -0.00001 0.00000 -0.00494 -0.00494 3.13397 D32 -1.01057 -0.00000 0.00000 -0.00481 -0.00481 -1.01538 D33 1.00954 -0.00000 0.00000 -0.00498 -0.00498 1.00457 D34 1.01283 -0.00000 0.00000 -0.00505 -0.00505 1.00778 D35 -3.13665 0.00000 0.00000 -0.00492 -0.00492 -3.14157 D36 -1.11654 0.00000 0.00000 -0.00509 -0.00509 -1.12163 D37 -1.02015 -0.00001 0.00000 -0.00507 -0.00507 -1.02522 D38 1.11356 -0.00000 0.00000 -0.00494 -0.00494 1.10862 D39 3.13367 -0.00001 0.00000 -0.00511 -0.00510 3.12856 D40 -1.00477 -0.00000 0.00000 -0.00235 -0.00235 -1.00712 D41 1.01194 0.00000 0.00000 -0.00228 -0.00228 1.00966 D42 -3.13803 0.00000 0.00000 -0.00226 -0.00226 -3.14029 D43 -3.14119 -0.00000 0.00000 -0.00244 -0.00244 3.13956 D44 -1.12449 -0.00000 0.00000 -0.00236 -0.00236 -1.12685 D45 1.00874 -0.00000 0.00000 -0.00235 -0.00235 1.00639 D46 1.12613 -0.00000 0.00000 -0.00230 -0.00230 1.12383 D47 -3.14036 -0.00000 0.00000 -0.00222 -0.00222 3.14061 D48 -1.00714 0.00000 0.00000 -0.00220 -0.00220 -1.00934 D49 3.14094 -0.00000 0.00000 -0.00152 -0.00152 3.13942 D50 -1.04529 -0.00000 0.00000 -0.00146 -0.00146 -1.04675 D51 1.04404 -0.00000 0.00000 -0.00151 -0.00151 1.04253 D52 1.01089 0.00000 0.00000 -0.00143 -0.00143 1.00946 D53 3.10784 0.00000 0.00000 -0.00136 -0.00136 3.10648 D54 -1.08602 0.00000 0.00000 -0.00141 -0.00141 -1.08743 D55 -1.01139 -0.00000 0.00000 -0.00147 -0.00147 -1.01286 D56 1.08557 -0.00000 0.00000 -0.00141 -0.00141 1.08416 D57 -3.10829 -0.00000 0.00000 -0.00146 -0.00146 -3.10975 D58 1.87344 -0.00002 0.00000 -0.00526 -0.00526 1.86818 D59 -2.29791 -0.00002 0.00000 -0.00552 -0.00552 -2.30344 D60 -0.21917 -0.00002 0.00000 -0.00550 -0.00550 -0.22467 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.033071 0.001800 NO RMS Displacement 0.008822 0.001200 NO Predicted change in Energy=-1.383054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023642 -0.096369 0.042182 2 6 0 0.037371 -0.084367 1.552238 3 6 0 1.323954 0.004931 2.199650 4 1 0 1.280855 0.021997 3.292082 5 1 0 2.043008 -0.746525 1.852860 6 1 0 -0.761808 0.496131 2.007626 7 6 0 -1.351035 -0.013222 -0.626101 8 1 0 -1.946897 -0.882662 -0.322592 9 1 0 -1.881499 0.874904 -0.251339 10 6 0 -1.269073 0.054534 -2.156195 11 6 0 -2.641458 0.127459 -2.837736 12 1 0 -3.237985 -0.747239 -2.541695 13 1 0 -3.184682 1.007128 -2.463797 14 6 0 -2.554789 0.193155 -4.366121 15 1 0 -3.550347 0.242132 -4.822487 16 1 0 -1.994025 1.077796 -4.692947 17 1 0 -2.044931 -0.689686 -4.771735 18 1 0 -0.670234 0.928550 -2.453426 19 1 0 -0.726848 -0.826883 -2.530596 20 1 0 0.631911 0.781315 -0.235011 21 1 0 0.576688 -0.972770 -0.320077 22 1 0 1.806854 1.081944 1.783792 23 8 0 2.302758 2.286117 1.195879 24 6 0 1.320387 3.199463 1.482744 25 1 0 1.593050 3.942723 2.273258 26 1 0 1.004573 3.810937 0.604584 27 1 0 0.369764 2.732096 1.852345 28 35 0 -1.037112 -2.122789 2.133483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510166 0.000000 3 C 2.521059 1.443056 0.000000 4 H 3.486610 2.141174 1.093416 0.000000 5 H 2.789103 2.133402 1.096353 1.800796 0.000000 6 H 2.197943 1.087678 2.151407 2.459086 3.071667 7 C 1.530768 2.584162 3.891113 4.720196 4.266440 8 H 2.152752 2.844219 4.224689 4.929774 4.546479 9 H 2.158492 2.802705 4.127848 4.825326 4.739034 10 C 2.554750 3.934281 5.069481 6.015557 5.261568 11 C 3.930239 5.147122 6.412079 7.278072 6.686535 12 H 4.211681 5.284661 6.622492 7.419205 6.870298 13 H 4.217936 5.263224 6.563531 7.351303 7.002683 14 C 5.115199 6.467093 7.628199 8.566770 7.790921 15 H 6.045906 7.322257 8.551344 9.446439 8.764891 16 H 5.279308 6.669297 7.724501 8.694840 7.904010 17 H 5.273027 6.685434 7.773807 8.751714 7.784583 18 H 2.785675 4.191903 5.145967 6.135101 5.358326 19 H 2.777782 4.219584 5.222349 6.217319 5.185870 20 H 1.103249 2.072955 2.647502 3.665799 2.946981 21 H 1.097802 2.141421 2.804163 3.812232 2.631147 22 H 2.757077 2.131893 1.251434 1.917056 1.844950 23 O 3.493083 3.298206 2.677578 3.250322 3.113842 24 C 3.823517 3.526259 3.273989 3.656714 4.028647 25 H 4.873911 4.376924 3.947662 4.062949 4.729508 26 H 4.067625 4.123945 4.139072 4.653498 4.838079 27 H 3.375901 2.851844 2.910073 3.201182 3.860123 28 Br 3.099212 2.376452 3.179026 3.363842 3.385261 6 7 8 9 10 6 H 0.000000 7 C 2.746478 0.000000 8 H 2.955575 1.096857 0.000000 9 H 2.549529 1.100275 1.760225 0.000000 10 C 4.217787 1.533786 2.167921 2.162533 0.000000 11 C 5.210233 2.564432 2.797983 2.797438 1.534032 12 H 5.326700 2.787268 2.570927 3.117231 2.160570 13 H 5.111268 2.789356 3.112584 2.571136 2.161391 14 C 6.628063 3.934383 4.228125 4.224870 2.560479 15 H 7.381796 4.744664 4.907675 4.907224 3.514045 16 H 6.837716 4.259459 4.790159 4.447663 2.829793 17 H 7.000878 4.257391 4.454405 4.786296 2.827873 18 H 4.482896 2.165536 3.074218 2.513807 1.100391 19 H 4.727266 2.163043 2.523274 3.069904 1.100491 20 H 2.655786 2.171708 3.070300 2.515204 2.798732 21 H 3.060627 2.174971 2.525194 3.075923 2.798842 22 H 2.644107 4.120587 4.731509 4.217650 5.102979 23 O 3.640680 4.685806 5.514208 4.646931 5.382783 24 C 3.452397 4.680285 5.531558 4.320034 5.462396 25 H 4.182692 5.720439 6.523343 5.278029 6.552086 26 H 4.009560 4.657002 5.621451 4.205034 5.186708 27 H 2.510798 4.079291 4.812873 3.597615 5.091515 28 Br 2.636356 3.487710 2.897918 3.922567 4.816210 11 12 13 14 15 11 C 0.000000 12 H 1.099356 0.000000 13 H 1.099427 1.756904 0.000000 14 C 1.532250 2.163245 2.162904 0.000000 15 H 2.185971 2.505681 2.506461 1.096268 0.000000 16 H 2.182686 3.083192 2.528194 1.097206 1.771229 17 H 2.182641 2.529777 3.082983 1.097217 1.771196 18 H 2.162212 3.067476 2.515697 2.784018 3.791921 19 H 2.161211 2.512425 3.067411 2.784061 3.790475 20 H 4.232805 4.757453 4.425479 5.250434 6.231126 21 H 4.231497 4.420201 4.760613 5.247475 6.227367 22 H 6.485139 6.892470 6.554620 7.591792 8.546801 23 O 6.736106 7.339656 6.718709 7.675422 8.640454 24 C 6.618154 7.249229 6.377866 7.633092 8.498576 25 H 7.655688 8.277585 7.340582 8.680161 9.513070 26 H 6.221826 6.976772 5.901371 7.103895 7.933270 27 H 6.152109 6.665524 5.851384 7.325882 8.131456 28 Br 5.687755 5.347267 5.961831 7.064828 7.764968 16 17 18 19 20 16 H 0.000000 17 H 1.769969 0.000000 18 H 2.605791 3.143729 0.000000 19 H 3.147904 2.603626 1.758041 0.000000 20 H 5.182338 5.469112 2.576553 3.114841 0.000000 21 H 5.471323 5.174000 3.117854 2.570386 1.757015 22 H 7.509650 7.807038 4.910551 5.355110 2.355087 23 O 7.389226 7.960541 4.898888 5.723277 2.665259 24 C 7.322975 8.097490 4.961155 6.042312 3.045016 25 H 8.342837 9.182921 6.045597 7.155982 4.148458 26 H 6.672742 7.645907 4.523778 5.859740 3.165819 27 H 7.152975 7.836949 4.782681 5.751440 2.869028 28 Br 7.599972 7.124010 5.521323 4.850698 4.102344 21 22 23 24 25 21 H 0.000000 22 H 3.187699 0.000000 23 O 3.987203 1.428844 0.000000 24 C 4.605517 2.193437 1.371695 0.000000 25 H 5.649819 2.910214 2.099708 1.118791 0.000000 26 H 4.891006 3.079219 2.088059 1.115707 1.774301 27 H 4.299798 2.189275 2.089572 1.121927 1.771783 28 Br 3.153863 4.298924 5.610017 5.857272 6.612694 26 27 28 26 H 0.000000 27 H 1.767424 0.000000 28 Br 6.458724 5.062435 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -0.090539 0.442602 -0.513947 2 6 0 1.271111 0.209392 0.096072 3 6 0 2.402531 0.813722 -0.565052 4 1 0 3.364024 0.625974 -0.079420 5 1 0 2.459049 0.584851 -1.635759 6 1 0 1.290466 0.234764 1.183282 7 6 0 -1.291902 -0.054574 0.294010 8 1 0 -1.211033 -1.141300 0.418838 9 1 0 -1.252077 0.379459 1.304275 10 6 0 -2.636211 0.297296 -0.355234 11 6 0 -3.847717 -0.205276 0.440333 12 1 0 -3.773446 -1.295582 0.559916 13 1 0 -3.813510 0.215373 1.455530 14 6 0 -5.188298 0.146878 -0.212829 15 1 0 -6.032680 -0.227353 0.377742 16 1 0 -5.306451 1.233110 -0.312832 17 1 0 -5.265155 -0.287707 -1.217375 18 1 0 -2.710500 1.388359 -0.477396 19 1 0 -2.671133 -0.125261 -1.370766 20 1 0 -0.143026 1.538132 -0.633181 21 1 0 -0.110253 0.027658 -1.530117 22 1 0 2.156112 2.040464 -0.543394 23 8 0 1.751099 3.410684 -0.535991 24 6 0 1.514554 3.657633 0.792395 25 1 0 2.286306 4.295743 1.291302 26 1 0 0.542611 4.169147 0.988568 27 1 0 1.470828 2.727966 1.418914 28 35 0 1.483140 -2.157580 0.092437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6179392 0.4354002 0.2676630 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 773.7809148296 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.50D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/524305/Gau-20685.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000283 -0.000061 -0.001608 Ang= -0.19 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= 14322675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 170. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1559 241. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 170. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2156 2068. Error on total polarization charges = 0.01250 SCF Done: E(RB3LYP) = -2962.69845447 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0066 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 -0.000008164 0.000001418 0.000001157 2 6 -0.000003529 0.000026080 -0.000004231 3 6 0.000000378 -0.000015773 -0.000007708 4 1 0.000001509 0.000005427 -0.000000581 5 1 -0.000007865 -0.000009860 0.000000823 6 1 -0.000005127 -0.000004184 0.000003042 7 6 0.000000162 0.000001006 -0.000003789 8 1 -0.000000056 0.000001799 0.000006687 9 1 -0.000004851 0.000004972 -0.000005970 10 6 -0.000000365 0.000001332 0.000003930 11 6 -0.000001773 0.000011757 0.000001748 12 1 -0.000004492 0.000007730 0.000007055 13 1 -0.000000408 0.000008092 -0.000004763 14 6 -0.000002359 -0.000002532 0.000001256 15 1 -0.000002442 0.000008314 0.000001741 16 1 0.000003723 -0.000002800 -0.000000189 17 1 -0.000009416 -0.000002950 0.000002007 18 1 0.000007905 -0.000005231 0.000004082 19 1 -0.000014583 -0.000006940 -0.000001766 20 1 0.000014724 -0.000003163 -0.000024405 21 1 -0.000004448 -0.000000345 -0.000006047 22 1 0.000002111 -0.000016762 -0.000001857 23 8 0.000005987 0.000021543 0.000042370 24 6 0.000008927 -0.000008948 -0.000015820 25 1 0.000009438 -0.000006056 -0.000000962 26 1 0.000016572 -0.000001694 -0.000004320 27 1 0.000006804 -0.000005933 -0.000010281 28 35 -0.000008361 -0.000006299 0.000016793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042370 RMS 0.000009335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082111 RMS 0.000019346 Search for a saddle point. Step number 16 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02956 0.00119 0.00202 0.00246 0.00301 Eigenvalues --- 0.00314 0.00354 0.00768 0.00967 0.01484 Eigenvalues --- 0.02932 0.03263 0.03346 0.03425 0.03612 Eigenvalues --- 0.03724 0.03956 0.03979 0.04041 0.04110 Eigenvalues --- 0.04125 0.04641 0.04718 0.04726 0.05014 Eigenvalues --- 0.05492 0.07043 0.07305 0.07527 0.07591 Eigenvalues --- 0.08136 0.09249 0.09501 0.09607 0.09659 Eigenvalues --- 0.10707 0.11168 0.11876 0.12093 0.12544 Eigenvalues --- 0.12770 0.13170 0.13635 0.14029 0.14069 Eigenvalues --- 0.16181 0.16502 0.18495 0.18756 0.18986 Eigenvalues --- 0.19938 0.20572 0.23085 0.24745 0.27009 Eigenvalues --- 0.27356 0.28403 0.28433 0.28821 0.29506 Eigenvalues --- 0.31021 0.32111 0.32311 0.32343 0.32454 Eigenvalues --- 0.32979 0.33200 0.33315 0.33513 0.33604 Eigenvalues --- 0.33762 0.34006 0.34453 0.34518 0.35724 Eigenvalues --- 0.35903 0.38784 0.42803 Eigenvectors required to have negative eigenvalues: R23 R7 R10 D20 R5 1 0.69169 -0.49618 -0.36392 -0.11893 0.11859 A50 D22 D26 A18 A9 1 -0.10960 0.10844 -0.07722 0.07624 0.06810 RFO step: Lambda0=2.007959751D-08 Lambda=-1.74065551D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00584919 RMS(Int)= 0.00001903 Iteration 2 RMS(Cart)= 0.00002264 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85380 0.00003 0.00000 0.00013 0.00013 2.85393 R2 2.89273 0.00000 0.00000 0.00003 0.00003 2.89276 R3 2.08484 0.00001 0.00000 -0.00002 -0.00002 2.08482 R4 2.07455 0.00000 0.00000 -0.00001 -0.00001 2.07453 R5 2.72698 0.00001 0.00000 0.00010 0.00010 2.72708 R6 2.05541 0.00000 0.00000 -0.00003 -0.00003 2.05538 R7 4.49084 0.00001 0.00000 0.00026 0.00026 4.49110 R8 2.06626 -0.00000 0.00000 0.00001 0.00001 2.06627 R9 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R10 2.36487 -0.00000 0.00000 -0.00118 -0.00118 2.36369 R11 2.07276 0.00000 0.00000 0.00002 0.00002 2.07278 R12 2.07922 0.00000 0.00000 -0.00000 -0.00000 2.07922 R13 2.89843 -0.00001 0.00000 -0.00005 -0.00005 2.89838 R14 2.89890 0.00000 0.00000 0.00002 0.00002 2.89893 R15 2.07944 -0.00000 0.00000 0.00000 0.00000 2.07944 R16 2.07963 0.00000 0.00000 -0.00001 -0.00001 2.07962 R17 2.07748 0.00000 0.00000 0.00001 0.00001 2.07749 R18 2.07762 0.00000 0.00000 -0.00001 -0.00001 2.07761 R19 2.89553 -0.00000 0.00000 -0.00001 -0.00001 2.89552 R20 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 R21 2.07342 -0.00000 0.00000 0.00000 0.00000 2.07342 R22 2.07344 -0.00000 0.00000 -0.00001 -0.00001 2.07343 R23 2.70012 0.00001 0.00000 0.00183 0.00183 2.70195 R24 2.59213 -0.00001 0.00000 -0.00027 -0.00027 2.59185 R25 2.11421 0.00000 0.00000 0.00009 0.00009 2.11429 R26 2.10838 -0.00000 0.00000 0.00009 0.00009 2.10847 R27 2.12013 0.00000 0.00000 0.00013 0.00013 2.12027 A1 2.03115 -0.00007 0.00000 -0.00061 -0.00061 2.03054 A2 1.81306 0.00004 0.00000 0.00076 0.00076 1.81382 A3 1.90893 0.00002 0.00000 -0.00002 -0.00002 1.90891 A4 1.92008 0.00001 0.00000 -0.00004 -0.00004 1.92004 A5 1.93019 0.00002 0.00000 0.00003 0.00003 1.93022 A6 1.84880 -0.00002 0.00000 -0.00003 -0.00003 1.84877 A7 2.04565 0.00008 0.00000 0.00036 0.00036 2.04601 A8 2.00007 -0.00002 0.00000 0.00018 0.00018 2.00025 A9 1.80662 -0.00002 0.00000 -0.00021 -0.00021 1.80641 A10 2.01997 -0.00003 0.00000 0.00011 0.00011 2.02008 A11 1.92459 -0.00004 0.00000 -0.00050 -0.00050 1.92409 A12 1.59397 0.00001 0.00000 -0.00026 -0.00026 1.59372 A13 1.99771 -0.00002 0.00000 -0.00024 -0.00023 1.99747 A14 1.98277 -0.00000 0.00000 -0.00013 -0.00013 1.98264 A15 1.82163 0.00007 0.00000 0.00083 0.00083 1.82245 A16 1.93112 0.00001 0.00000 -0.00007 -0.00007 1.93105 A17 1.91111 -0.00004 0.00000 -0.00086 -0.00085 1.91026 A18 1.80461 -0.00000 0.00000 0.00055 0.00055 1.80516 A19 1.90074 -0.00001 0.00000 -0.00018 -0.00018 1.90056 A20 1.90509 -0.00001 0.00000 -0.00009 -0.00009 1.90500 A21 1.97135 0.00004 0.00000 0.00032 0.00032 1.97166 A22 1.85842 0.00001 0.00000 0.00008 0.00008 1.85849 A23 1.91781 -0.00002 0.00000 -0.00014 -0.00014 1.91767 A24 1.90699 -0.00001 0.00000 0.00001 0.00001 1.90700 A25 1.97959 -0.00003 0.00000 -0.00018 -0.00018 1.97941 A26 1.91095 0.00001 0.00000 0.00011 0.00011 1.91107 A27 1.90746 0.00000 0.00000 -0.00002 -0.00002 1.90744 A28 1.90614 0.00001 0.00000 0.00002 0.00002 1.90616 A29 1.90468 0.00001 0.00000 0.00004 0.00004 1.90472 A30 1.85056 -0.00000 0.00000 0.00005 0.00005 1.85061 A31 1.90496 -0.00000 0.00000 -0.00001 -0.00001 1.90495 A32 1.90600 -0.00000 0.00000 -0.00004 -0.00004 1.90595 A33 1.97642 0.00001 0.00000 0.00008 0.00008 1.97650 A34 1.85138 0.00000 0.00000 -0.00001 -0.00001 1.85137 A35 1.91072 -0.00000 0.00000 -0.00002 -0.00002 1.91069 A36 1.91018 -0.00000 0.00000 0.00000 0.00000 1.91018 A37 1.94528 -0.00000 0.00000 -0.00003 -0.00003 1.94525 A38 1.93970 0.00000 0.00000 0.00001 0.00001 1.93971 A39 1.93963 -0.00000 0.00000 0.00001 0.00001 1.93964 A40 1.87980 0.00000 0.00000 -0.00001 -0.00001 1.87979 A41 1.87974 0.00000 0.00000 0.00001 0.00001 1.87974 A42 1.87667 0.00000 0.00000 0.00002 0.00002 1.87669 A43 1.79932 -0.00000 0.00000 -0.00017 -0.00017 1.79916 A44 1.99938 0.00000 0.00000 0.00013 0.00013 1.99951 A45 1.98564 -0.00000 0.00000 0.00013 0.00013 1.98577 A46 1.98050 -0.00001 0.00000 0.00002 0.00002 1.98053 A47 1.83488 0.00000 0.00000 -0.00006 -0.00006 1.83482 A48 1.82397 0.00000 0.00000 -0.00014 -0.00014 1.82383 A49 1.82116 0.00000 0.00000 -0.00013 -0.00013 1.82104 A50 3.05716 0.00008 0.00000 0.00150 0.00150 3.05865 A51 3.17410 -0.00007 0.00000 -0.00105 -0.00105 3.17304 D1 -3.01143 -0.00001 0.00000 0.00153 0.00153 -3.00990 D2 -0.55822 0.00001 0.00000 0.00245 0.00245 -0.55577 D3 1.14921 0.00000 0.00000 0.00211 0.00211 1.15131 D4 -0.89843 -0.00001 0.00000 0.00167 0.00167 -0.89676 D5 1.55478 0.00001 0.00000 0.00259 0.00259 1.55737 D6 -3.02098 0.00000 0.00000 0.00225 0.00225 -3.01873 D7 1.06926 0.00000 0.00000 0.00200 0.00200 1.07126 D8 -2.76071 0.00002 0.00000 0.00292 0.00292 -2.75779 D9 -1.05329 0.00001 0.00000 0.00257 0.00257 -1.05071 D10 -1.06670 0.00002 0.00000 0.00366 0.00366 -1.06304 D11 0.95565 0.00001 0.00000 0.00360 0.00360 0.95925 D12 3.08071 0.00002 0.00000 0.00376 0.00376 3.08448 D13 -3.12180 0.00000 0.00000 0.00311 0.00311 -3.11869 D14 -1.09945 -0.00000 0.00000 0.00305 0.00305 -1.09640 D15 1.02561 0.00000 0.00000 0.00321 0.00321 1.02882 D16 1.12511 0.00001 0.00000 0.00316 0.00316 1.12827 D17 -3.13573 -0.00000 0.00000 0.00310 0.00310 -3.13262 D18 -1.01066 0.00001 0.00000 0.00326 0.00326 -1.00740 D19 3.12969 0.00001 0.00000 0.00117 0.00117 3.13087 D20 -0.91206 0.00000 0.00000 0.00074 0.00074 -0.91132 D21 1.04096 0.00004 0.00000 0.00180 0.00180 1.04276 D22 0.68423 -0.00001 0.00000 0.00022 0.00022 0.68445 D23 2.92567 -0.00002 0.00000 -0.00022 -0.00022 2.92544 D24 -1.40451 0.00002 0.00000 0.00084 0.00084 -1.40366 D25 -1.09350 0.00002 0.00000 0.00076 0.00076 -1.09274 D26 1.14794 0.00000 0.00000 0.00032 0.00032 1.14826 D27 3.10095 0.00004 0.00000 0.00139 0.00139 3.10234 D28 0.95325 -0.00004 0.00000 -0.00582 -0.00582 0.94744 D29 -1.19307 -0.00002 0.00000 -0.00548 -0.00548 -1.19855 D30 3.01367 0.00000 0.00000 -0.00507 -0.00507 3.00859 D31 3.13397 0.00001 0.00000 0.00355 0.00355 3.13752 D32 -1.01538 0.00001 0.00000 0.00352 0.00352 -1.01185 D33 1.00457 0.00001 0.00000 0.00364 0.00364 1.00820 D34 1.00778 0.00000 0.00000 0.00367 0.00367 1.01144 D35 -3.14157 0.00000 0.00000 0.00365 0.00365 -3.13793 D36 -1.12163 0.00001 0.00000 0.00376 0.00376 -1.11787 D37 -1.02522 0.00001 0.00000 0.00365 0.00365 -1.02157 D38 1.10862 0.00001 0.00000 0.00363 0.00363 1.11225 D39 3.12856 0.00001 0.00000 0.00374 0.00374 3.13230 D40 -1.00712 0.00001 0.00000 0.00201 0.00201 -1.00510 D41 1.00966 0.00001 0.00000 0.00197 0.00197 1.01163 D42 -3.14029 0.00001 0.00000 0.00200 0.00200 -3.13829 D43 3.13956 0.00001 0.00000 0.00198 0.00198 3.14154 D44 -1.12685 0.00000 0.00000 0.00194 0.00194 -1.12491 D45 1.00639 0.00001 0.00000 0.00197 0.00197 1.00836 D46 1.12383 0.00000 0.00000 0.00189 0.00189 1.12572 D47 3.14061 -0.00000 0.00000 0.00185 0.00185 -3.14073 D48 -1.00934 0.00000 0.00000 0.00187 0.00187 -1.00747 D49 3.13942 0.00000 0.00000 0.00119 0.00119 3.14061 D50 -1.04675 0.00000 0.00000 0.00116 0.00116 -1.04559 D51 1.04253 0.00000 0.00000 0.00119 0.00119 1.04372 D52 1.00946 0.00000 0.00000 0.00116 0.00116 1.01063 D53 3.10648 0.00000 0.00000 0.00114 0.00114 3.10762 D54 -1.08743 0.00000 0.00000 0.00117 0.00117 -1.08626 D55 -1.01286 0.00000 0.00000 0.00119 0.00119 -1.01167 D56 1.08416 0.00000 0.00000 0.00116 0.00116 1.08532 D57 -3.10975 0.00000 0.00000 0.00120 0.00120 -3.10856 D58 1.86818 -0.00001 0.00000 0.00044 0.00044 1.86862 D59 -2.30344 -0.00001 0.00000 0.00057 0.00057 -2.30287 D60 -0.22467 -0.00001 0.00000 0.00052 0.00052 -0.22415 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.020316 0.001800 NO RMS Displacement 0.005846 0.001200 NO Predicted change in Energy=-8.602881D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025725 -0.095932 0.040490 2 6 0 0.039294 -0.084758 1.550625 3 6 0 1.325573 0.004907 2.198712 4 1 0 1.281770 0.020136 3.291149 5 1 0 2.045354 -0.745524 1.851209 6 1 0 -0.760713 0.494237 2.006429 7 6 0 -1.349217 -0.011071 -0.627070 8 1 0 -1.946944 -0.878230 -0.320677 9 1 0 -1.877087 0.879413 -0.254247 10 6 0 -1.268644 0.052208 -2.157402 11 6 0 -2.641493 0.131772 -2.837290 12 1 0 -3.243699 -0.737417 -2.536539 13 1 0 -3.177966 1.016849 -2.466387 14 6 0 -2.556729 0.190174 -4.366072 15 1 0 -3.552594 0.245340 -4.821060 16 1 0 -1.989289 1.068790 -4.697598 17 1 0 -2.054772 -0.698548 -4.768675 18 1 0 -0.664845 0.921746 -2.457724 19 1 0 -0.732353 -0.833537 -2.530118 20 1 0 0.634863 0.781050 -0.236972 21 1 0 0.577561 -0.972927 -0.322153 22 1 0 1.807741 1.082793 1.786152 23 8 0 2.304086 2.290552 1.203640 24 6 0 1.317069 3.200019 1.486156 25 1 0 1.582299 3.942751 2.279753 26 1 0 1.004438 3.812139 0.607245 27 1 0 0.365694 2.728824 1.849116 28 35 0 -1.033030 -2.124959 2.130174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510237 0.000000 3 C 2.521447 1.443111 0.000000 4 H 3.486819 2.141068 1.093421 0.000000 5 H 2.789189 2.133363 1.096353 1.800755 0.000000 6 H 2.198112 1.087660 2.151512 2.459068 3.071662 7 C 1.530785 2.583747 3.890990 4.719694 4.266662 8 H 2.152638 2.841920 4.223342 4.927164 4.546773 9 H 2.158440 2.803517 4.127808 4.825616 4.739083 10 C 2.555008 3.934326 5.070298 6.016008 5.261931 11 C 3.930334 5.146582 6.412100 7.277515 6.687168 12 H 4.212091 5.282889 6.622076 7.417257 6.872152 13 H 4.217386 5.263144 6.562700 7.350640 7.002190 14 C 5.115536 6.467010 7.629087 8.567147 7.791616 15 H 6.046114 7.321816 8.551697 9.446149 8.765729 16 H 5.278857 6.669790 7.725234 8.695952 7.902971 17 H 5.274437 6.685462 7.775993 8.752702 7.786919 18 H 2.784534 4.192341 5.146334 6.136102 5.356479 19 H 2.779706 4.220020 5.224929 6.218730 5.188394 20 H 1.103237 2.073603 2.648024 3.666758 2.946254 21 H 1.097794 2.141465 2.805431 3.812877 2.632419 22 H 2.759042 2.132147 1.250811 1.915959 1.844840 23 O 3.498451 3.300270 2.678027 3.249248 3.115132 24 C 3.823718 3.525142 3.273614 3.656625 4.028768 25 H 4.873212 4.374166 3.947036 4.062038 4.730538 26 H 4.068429 4.123988 4.138950 4.653981 4.837690 27 H 3.371344 2.848136 2.909176 3.202444 3.859061 28 Br 3.099143 2.376589 3.178684 3.362676 3.384835 6 7 8 9 10 6 H 0.000000 7 C 2.745358 0.000000 8 H 2.950632 1.096868 0.000000 9 H 2.550551 1.100275 1.760285 0.000000 10 C 4.217922 1.533757 2.167802 2.162515 0.000000 11 C 5.208679 2.564265 2.799258 2.795603 1.534045 12 H 5.321724 2.786164 2.571273 3.112977 2.160577 13 H 5.111000 2.789987 3.116218 2.569968 2.161368 14 C 6.627736 3.934300 4.228302 4.224223 2.560550 15 H 7.380457 4.744488 4.908561 4.905624 3.514086 16 H 6.839845 4.259693 4.790627 4.448799 2.829375 17 H 6.999954 4.257150 4.452932 4.785561 2.828495 18 H 4.485601 2.165596 3.074193 2.515280 1.100393 19 H 4.726949 2.162999 2.521677 3.069886 1.100486 20 H 2.657582 2.171683 3.070170 2.513935 2.800465 21 H 3.060366 2.174998 2.526281 3.075886 2.797769 22 H 2.644215 4.121476 4.730962 4.216936 5.106649 23 O 3.642007 4.689946 5.516882 4.647468 5.391771 24 C 3.450959 4.678237 5.527254 4.314724 5.465358 25 H 4.178117 5.716303 6.516108 5.269967 6.553820 26 H 4.010230 4.656196 5.618831 4.200743 5.191075 27 H 2.507373 4.071787 4.802827 3.588110 5.087979 28 Br 2.636220 3.488680 2.897627 3.927359 4.814445 11 12 13 14 15 11 C 0.000000 12 H 1.099360 0.000000 13 H 1.099424 1.756898 0.000000 14 C 1.532243 2.163225 2.162898 0.000000 15 H 2.185942 2.506045 2.506004 1.096269 0.000000 16 H 2.182685 3.083197 2.528626 1.097207 1.771225 17 H 2.182641 2.529326 3.082966 1.097213 1.771198 18 H 2.162237 3.067495 2.514935 2.784998 3.792358 19 H 2.161248 2.513192 3.067411 2.783353 3.790271 20 H 4.232934 4.757835 4.423071 5.252129 6.231825 21 H 4.231854 4.422782 4.760350 5.246890 6.227561 22 H 6.486628 6.893175 6.553298 7.595737 8.549256 23 O 6.741529 7.344076 6.718952 7.685103 8.647578 24 C 6.616384 7.244728 6.371355 7.636363 8.498513 25 H 7.651675 8.269880 7.331226 8.682188 9.511022 26 H 6.221153 6.973414 5.895199 7.108757 7.934425 27 H 6.144125 6.654061 5.840545 7.322149 8.124773 28 Br 5.688206 5.347012 5.966580 7.062769 7.764417 16 17 18 19 20 16 H 0.000000 17 H 1.769979 0.000000 18 H 2.606302 3.146069 0.000000 19 H 3.145902 2.603489 1.758072 0.000000 20 H 5.183257 5.473544 2.576970 3.120046 0.000000 21 H 5.468258 5.174555 3.113522 2.571073 1.756978 22 H 7.513764 7.813959 4.914275 5.362330 2.357906 23 O 7.399350 7.975144 4.908540 5.737669 2.672128 24 C 7.328912 8.105002 4.967162 6.049807 3.047292 25 H 8.348612 9.189684 6.051431 7.162779 4.150650 26 H 6.680548 7.655429 4.531546 5.868714 3.168090 27 H 7.152701 7.835861 4.782930 5.750984 2.866713 28 Br 7.598218 7.118478 5.519672 4.845255 4.102454 21 22 23 24 25 21 H 0.000000 22 H 3.191281 0.000000 23 O 3.994900 1.429812 0.000000 24 C 4.607638 2.193947 1.371550 0.000000 25 H 5.651841 2.910984 2.099704 1.118837 0.000000 26 H 4.893144 3.079683 2.088061 1.115757 1.774335 27 H 4.296773 2.189265 2.089518 1.121997 1.771777 28 Br 3.151998 4.298605 5.611733 5.856032 6.609041 26 27 28 26 H 0.000000 27 H 1.767430 0.000000 28 Br 6.459080 5.059114 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -0.090212 0.442981 -0.515260 2 6 0 1.270796 0.207476 0.095487 3 6 0 2.404085 0.808562 -0.565512 4 1 0 3.364849 0.617938 -0.079544 5 1 0 2.460232 0.579059 -1.636103 6 1 0 1.289856 0.232960 1.182681 7 6 0 -1.292453 -0.049296 0.294422 8 1 0 -1.212076 -1.135400 0.424946 9 1 0 -1.253036 0.390048 1.302404 10 6 0 -2.636297 0.299499 -0.357372 11 6 0 -3.848305 -0.194222 0.442985 12 1 0 -3.774785 -1.283323 0.573549 13 1 0 -3.813941 0.236591 1.453901 14 6 0 -5.188576 0.152207 -0.213848 15 1 0 -6.033274 -0.214486 0.380986 16 1 0 -5.305513 1.237399 -0.325859 17 1 0 -5.266107 -0.293410 -1.213494 18 1 0 -2.708766 1.389610 -0.488785 19 1 0 -2.672318 -0.131672 -1.369233 20 1 0 -0.140393 1.538269 -0.637566 21 1 0 -0.111096 0.025254 -1.530257 22 1 0 2.162551 2.035639 -0.543768 23 8 0 1.764893 3.409013 -0.535236 24 6 0 1.522609 3.653864 0.792354 25 1 0 2.294930 4.286773 1.297073 26 1 0 0.552206 4.169795 0.984830 27 1 0 1.470856 2.722848 1.416380 28 35 0 1.477909 -2.160069 0.092863 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6177889 0.4353264 0.2676334 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 773.7450275069 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.50D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/524305/Gau-20685.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000213 0.000051 0.001026 Ang= 0.12 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= 14309568. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 166. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 257 249. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 166. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1409 481. Error on total polarization charges = 0.01250 SCF Done: E(RB3LYP) = -2962.69845661 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0066 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 -0.000003747 -0.000007047 0.000003242 2 6 -0.000007704 0.000002653 0.000001095 3 6 0.000004861 -0.000001104 -0.000006774 4 1 0.000000288 -0.000005185 0.000001378 5 1 -0.000005549 -0.000006695 -0.000000519 6 1 0.000000936 0.000008710 -0.000002604 7 6 -0.000004210 0.000001863 -0.000000857 8 1 -0.000005787 0.000004817 0.000001112 9 1 0.000000492 0.000004932 -0.000000536 10 6 -0.000002027 0.000000171 0.000000888 11 6 -0.000000651 0.000004622 0.000000508 12 1 -0.000004564 0.000006775 0.000002716 13 1 0.000001586 0.000007105 -0.000000881 14 6 -0.000001192 0.000001273 0.000000851 15 1 -0.000001421 0.000005013 0.000000739 16 1 0.000001610 -0.000000735 -0.000000636 17 1 -0.000005248 -0.000000756 0.000001813 18 1 0.000001256 -0.000001827 0.000000087 19 1 -0.000006202 -0.000002978 0.000001498 20 1 0.000004283 0.000004502 0.000009769 21 1 -0.000002416 -0.000001989 0.000002449 22 1 -0.000001748 -0.000008220 0.000011640 23 8 0.000004873 -0.000009833 -0.000014550 24 6 0.000010467 -0.000007143 -0.000007021 25 1 0.000009863 -0.000004608 -0.000002418 26 1 0.000014456 -0.000000443 -0.000003187 27 1 0.000005931 -0.000002758 -0.000006362 28 35 -0.000008435 0.000008886 0.000006562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014550 RMS 0.000005232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023746 RMS 0.000005007 Search for a saddle point. Step number 17 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02961 0.00156 0.00176 0.00246 0.00301 Eigenvalues --- 0.00337 0.00364 0.00729 0.00944 0.01488 Eigenvalues --- 0.02930 0.03267 0.03341 0.03428 0.03615 Eigenvalues --- 0.03728 0.03956 0.03979 0.04041 0.04111 Eigenvalues --- 0.04124 0.04639 0.04718 0.04726 0.05016 Eigenvalues --- 0.05501 0.07044 0.07306 0.07528 0.07592 Eigenvalues --- 0.08136 0.09245 0.09501 0.09608 0.09659 Eigenvalues --- 0.10708 0.11160 0.11880 0.12092 0.12544 Eigenvalues --- 0.12773 0.13173 0.13636 0.14032 0.14068 Eigenvalues --- 0.16181 0.16511 0.18491 0.18756 0.18984 Eigenvalues --- 0.19903 0.20577 0.23086 0.24734 0.27009 Eigenvalues --- 0.27356 0.28403 0.28434 0.28824 0.29506 Eigenvalues --- 0.31020 0.32111 0.32316 0.32343 0.32454 Eigenvalues --- 0.32979 0.33200 0.33315 0.33513 0.33605 Eigenvalues --- 0.33762 0.34006 0.34453 0.34518 0.35724 Eigenvalues --- 0.35890 0.38780 0.42804 Eigenvectors required to have negative eigenvalues: R23 R7 R10 D20 R5 1 0.69118 -0.49570 -0.36475 -0.11885 0.11842 A50 D22 D26 A18 A9 1 -0.11079 0.10802 -0.07725 0.07572 0.06892 RFO step: Lambda0=3.504468134D-09 Lambda=-5.75662028D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052967 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85393 -0.00001 0.00000 -0.00004 -0.00004 2.85390 R2 2.89276 0.00000 0.00000 -0.00000 -0.00000 2.89276 R3 2.08482 0.00001 0.00000 0.00002 0.00002 2.08483 R4 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 R5 2.72708 -0.00000 0.00000 -0.00004 -0.00004 2.72704 R6 2.05538 0.00000 0.00000 -0.00001 -0.00001 2.05537 R7 4.49110 -0.00000 0.00000 0.00028 0.00028 4.49138 R8 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06626 R9 2.07181 0.00000 0.00000 -0.00000 -0.00000 2.07181 R10 2.36369 -0.00001 0.00000 0.00009 0.00009 2.36378 R11 2.07278 0.00000 0.00000 0.00001 0.00001 2.07279 R12 2.07922 -0.00000 0.00000 -0.00000 -0.00000 2.07922 R13 2.89838 0.00000 0.00000 0.00000 0.00000 2.89839 R14 2.89893 -0.00000 0.00000 -0.00001 -0.00001 2.89892 R15 2.07944 0.00000 0.00000 0.00000 0.00000 2.07944 R16 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 R17 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 R18 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 R19 2.89552 0.00000 0.00000 0.00000 0.00000 2.89552 R20 2.07165 -0.00000 0.00000 -0.00000 -0.00000 2.07165 R21 2.07342 0.00000 0.00000 0.00000 0.00000 2.07342 R22 2.07343 0.00000 0.00000 -0.00000 -0.00000 2.07343 R23 2.70195 -0.00000 0.00000 -0.00013 -0.00013 2.70182 R24 2.59185 -0.00000 0.00000 0.00002 0.00002 2.59188 R25 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 R26 2.10847 -0.00000 0.00000 -0.00003 -0.00003 2.10845 R27 2.12027 0.00000 0.00000 -0.00000 -0.00000 2.12026 A1 2.03054 0.00002 0.00000 0.00007 0.00007 2.03062 A2 1.81382 -0.00001 0.00000 -0.00014 -0.00014 1.81368 A3 1.90891 -0.00000 0.00000 -0.00001 -0.00001 1.90890 A4 1.92004 0.00000 0.00000 0.00007 0.00007 1.92011 A5 1.93022 -0.00000 0.00000 -0.00001 -0.00001 1.93021 A6 1.84877 0.00000 0.00000 -0.00000 -0.00000 1.84877 A7 2.04601 -0.00002 0.00000 -0.00009 -0.00009 2.04592 A8 2.00025 0.00001 0.00000 0.00005 0.00005 2.00029 A9 1.80641 0.00001 0.00000 0.00004 0.00004 1.80645 A10 2.02008 0.00001 0.00000 0.00008 0.00008 2.02016 A11 1.92409 0.00000 0.00000 0.00000 0.00000 1.92410 A12 1.59372 -0.00000 0.00000 -0.00008 -0.00008 1.59363 A13 1.99747 0.00000 0.00000 0.00007 0.00007 1.99754 A14 1.98264 0.00000 0.00000 -0.00001 -0.00001 1.98263 A15 1.82245 -0.00002 0.00000 -0.00014 -0.00014 1.82232 A16 1.93105 -0.00000 0.00000 0.00001 0.00001 1.93106 A17 1.91026 0.00001 0.00000 0.00013 0.00013 1.91038 A18 1.80516 0.00001 0.00000 -0.00008 -0.00008 1.80508 A19 1.90056 0.00000 0.00000 0.00001 0.00001 1.90057 A20 1.90500 0.00000 0.00000 0.00002 0.00002 1.90502 A21 1.97166 -0.00001 0.00000 -0.00004 -0.00004 1.97163 A22 1.85849 -0.00000 0.00000 0.00001 0.00001 1.85850 A23 1.91767 0.00000 0.00000 -0.00000 -0.00000 1.91766 A24 1.90700 0.00000 0.00000 0.00001 0.00001 1.90700 A25 1.97941 0.00000 0.00000 0.00002 0.00002 1.97943 A26 1.91107 -0.00000 0.00000 -0.00001 -0.00001 1.91106 A27 1.90744 -0.00000 0.00000 -0.00001 -0.00001 1.90743 A28 1.90616 -0.00000 0.00000 -0.00000 -0.00000 1.90616 A29 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A30 1.85061 0.00000 0.00000 0.00000 0.00000 1.85061 A31 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A32 1.90595 0.00000 0.00000 0.00000 0.00000 1.90596 A33 1.97650 -0.00000 0.00000 -0.00001 -0.00001 1.97650 A34 1.85137 0.00000 0.00000 0.00000 0.00000 1.85137 A35 1.91069 0.00000 0.00000 0.00000 0.00000 1.91070 A36 1.91018 0.00000 0.00000 -0.00000 -0.00000 1.91018 A37 1.94525 -0.00000 0.00000 0.00000 0.00000 1.94525 A38 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A39 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A40 1.87979 -0.00000 0.00000 -0.00000 -0.00000 1.87979 A41 1.87974 -0.00000 0.00000 0.00000 0.00000 1.87974 A42 1.87669 -0.00000 0.00000 -0.00000 -0.00000 1.87669 A43 1.79916 -0.00001 0.00000 -0.00006 -0.00006 1.79909 A44 1.99951 0.00000 0.00000 0.00003 0.00003 1.99953 A45 1.98577 0.00000 0.00000 -0.00006 -0.00006 1.98571 A46 1.98053 -0.00000 0.00000 -0.00001 -0.00001 1.98052 A47 1.83482 -0.00000 0.00000 0.00002 0.00002 1.83484 A48 1.82383 0.00000 0.00000 0.00000 0.00000 1.82383 A49 1.82104 0.00000 0.00000 0.00003 0.00003 1.82107 A50 3.05865 -0.00002 0.00000 -0.00041 -0.00041 3.05824 A51 3.17304 0.00000 0.00000 0.00023 0.00023 3.17327 D1 -3.00990 -0.00000 0.00000 -0.00008 -0.00008 -3.00998 D2 -0.55577 -0.00000 0.00000 0.00000 0.00000 -0.55576 D3 1.15131 0.00000 0.00000 -0.00006 -0.00006 1.15126 D4 -0.89676 0.00000 0.00000 -0.00004 -0.00004 -0.89680 D5 1.55737 -0.00000 0.00000 0.00004 0.00004 1.55741 D6 -3.01873 0.00000 0.00000 -0.00002 -0.00002 -3.01875 D7 1.07126 -0.00000 0.00000 -0.00012 -0.00012 1.07114 D8 -2.75779 -0.00001 0.00000 -0.00004 -0.00004 -2.75783 D9 -1.05071 -0.00000 0.00000 -0.00010 -0.00010 -1.05081 D10 -1.06304 -0.00000 0.00000 0.00039 0.00039 -1.06265 D11 0.95925 -0.00000 0.00000 0.00042 0.00042 0.95967 D12 3.08448 -0.00000 0.00000 0.00042 0.00042 3.08489 D13 -3.11869 0.00000 0.00000 0.00047 0.00047 -3.11823 D14 -1.09640 0.00000 0.00000 0.00049 0.00049 -1.09591 D15 1.02882 0.00000 0.00000 0.00049 0.00049 1.02931 D16 1.12827 -0.00000 0.00000 0.00043 0.00043 1.12870 D17 -3.13262 0.00000 0.00000 0.00046 0.00046 -3.13216 D18 -1.00740 0.00000 0.00000 0.00046 0.00046 -1.00694 D19 3.13087 -0.00000 0.00000 0.00001 0.00001 3.13088 D20 -0.91132 -0.00000 0.00000 0.00009 0.00009 -0.91123 D21 1.04276 -0.00001 0.00000 -0.00009 -0.00009 1.04267 D22 0.68445 0.00000 0.00000 -0.00005 -0.00005 0.68440 D23 2.92544 0.00000 0.00000 0.00003 0.00003 2.92547 D24 -1.40366 0.00000 0.00000 -0.00015 -0.00015 -1.40382 D25 -1.09274 -0.00000 0.00000 0.00001 0.00001 -1.09273 D26 1.14826 0.00000 0.00000 0.00009 0.00009 1.14835 D27 3.10234 -0.00000 0.00000 -0.00009 -0.00009 3.10225 D28 0.94744 -0.00000 0.00000 -0.00001 -0.00001 0.94743 D29 -1.19855 -0.00000 0.00000 -0.00009 -0.00009 -1.19864 D30 3.00859 -0.00001 0.00000 -0.00020 -0.00020 3.00840 D31 3.13752 0.00000 0.00000 0.00018 0.00018 3.13770 D32 -1.01185 0.00000 0.00000 0.00019 0.00019 -1.01166 D33 1.00820 0.00000 0.00000 0.00018 0.00018 1.00839 D34 1.01144 0.00000 0.00000 0.00020 0.00020 1.01165 D35 -3.13793 0.00000 0.00000 0.00021 0.00021 -3.13772 D36 -1.11787 0.00000 0.00000 0.00020 0.00020 -1.11767 D37 -1.02157 -0.00000 0.00000 0.00019 0.00019 -1.02138 D38 1.11225 0.00000 0.00000 0.00020 0.00020 1.11244 D39 3.13230 0.00000 0.00000 0.00019 0.00019 3.13249 D40 -1.00510 0.00000 0.00000 0.00028 0.00028 -1.00483 D41 1.01163 0.00000 0.00000 0.00028 0.00028 1.01191 D42 -3.13829 0.00000 0.00000 0.00028 0.00028 -3.13801 D43 3.14154 0.00000 0.00000 0.00027 0.00027 -3.14137 D44 -1.12491 0.00000 0.00000 0.00028 0.00028 -1.12463 D45 1.00836 0.00000 0.00000 0.00027 0.00027 1.00863 D46 1.12572 0.00000 0.00000 0.00028 0.00028 1.12600 D47 -3.14073 0.00000 0.00000 0.00028 0.00028 -3.14045 D48 -1.00747 0.00000 0.00000 0.00028 0.00028 -1.00719 D49 3.14061 0.00000 0.00000 0.00013 0.00013 3.14074 D50 -1.04559 -0.00000 0.00000 0.00013 0.00013 -1.04546 D51 1.04372 0.00000 0.00000 0.00013 0.00013 1.04385 D52 1.01063 0.00000 0.00000 0.00013 0.00013 1.01076 D53 3.10762 0.00000 0.00000 0.00013 0.00013 3.10775 D54 -1.08626 0.00000 0.00000 0.00013 0.00013 -1.08613 D55 -1.01167 0.00000 0.00000 0.00013 0.00013 -1.01154 D56 1.08532 -0.00000 0.00000 0.00013 0.00013 1.08545 D57 -3.10856 0.00000 0.00000 0.00013 0.00013 -3.10843 D58 1.86862 -0.00001 0.00000 -0.00126 -0.00126 1.86737 D59 -2.30287 -0.00001 0.00000 -0.00126 -0.00126 -2.30413 D60 -0.22415 -0.00001 0.00000 -0.00128 -0.00128 -0.22543 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002079 0.001800 NO RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-2.703084D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025743 -0.095612 0.040659 2 6 0 0.039411 -0.084810 1.550777 3 6 0 1.325771 0.004741 2.198670 4 1 0 1.282221 0.019695 3.291120 5 1 0 2.045544 -0.745527 1.850801 6 1 0 -0.760611 0.493968 2.006822 7 6 0 -1.349202 -0.010739 -0.626891 8 1 0 -1.946986 -0.877828 -0.320399 9 1 0 -1.877019 0.879827 -0.254192 10 6 0 -1.268587 0.052331 -2.157231 11 6 0 -2.641387 0.132166 -2.837181 12 1 0 -3.243930 -0.736683 -2.536121 13 1 0 -3.177532 1.017586 -2.466625 14 6 0 -2.556555 0.189965 -4.365982 15 1 0 -3.552380 0.245476 -4.821017 16 1 0 -1.988658 1.068171 -4.697813 17 1 0 -2.055042 -0.699159 -4.768249 18 1 0 -0.664552 0.921675 -2.457643 19 1 0 -0.732515 -0.833601 -2.529819 20 1 0 0.634826 0.781521 -0.236480 21 1 0 0.577688 -0.972438 -0.322230 22 1 0 1.807760 1.082759 1.786102 23 8 0 2.303628 2.290362 1.203034 24 6 0 1.316525 3.199695 1.485739 25 1 0 1.581448 3.941933 2.279902 26 1 0 1.004310 3.812342 0.607066 27 1 0 0.364994 2.728296 1.848016 28 35 0 -1.032821 -2.125315 2.130030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510218 0.000000 3 C 2.521340 1.443089 0.000000 4 H 3.486765 2.141096 1.093420 0.000000 5 H 2.789014 2.133338 1.096353 1.800763 0.000000 6 H 2.198125 1.087657 2.151544 2.459171 3.071677 7 C 1.530784 2.583790 3.890953 4.719759 4.266518 8 H 2.152646 2.841822 4.223219 4.927108 4.546638 9 H 2.158454 2.803773 4.127975 4.825957 4.739122 10 C 2.554976 3.934335 5.070191 6.015997 5.261594 11 C 3.930322 5.146643 6.412050 7.277598 6.686916 12 H 4.212070 5.282803 6.621943 7.417203 6.871951 13 H 4.217423 5.263413 6.562818 7.350974 7.002090 14 C 5.115496 6.467038 7.628986 8.567170 7.791204 15 H 6.046090 7.321872 8.551627 9.446222 8.765386 16 H 5.278762 6.669880 7.725141 8.696034 7.902445 17 H 5.274423 6.685376 7.775818 8.752572 7.786449 18 H 2.784402 4.192374 5.146203 6.136104 5.356013 19 H 2.779738 4.219931 5.224746 6.218570 5.187986 20 H 1.103246 2.073484 2.647783 3.666533 2.945971 21 H 1.097795 2.141443 2.805253 3.812741 2.632139 22 H 2.758752 2.132053 1.250859 1.916083 1.844819 23 O 3.497534 3.299855 2.677977 3.249509 3.114937 24 C 3.822751 3.524659 3.273544 3.656908 4.028588 25 H 4.871981 4.373117 3.946321 4.061533 4.729883 26 H 4.068233 4.124247 4.139369 4.654627 4.837894 27 H 3.369879 2.847441 2.909261 3.203181 3.858977 28 Br 3.099311 2.376738 3.178806 3.362829 3.384985 6 7 8 9 10 6 H 0.000000 7 C 2.745471 0.000000 8 H 2.950469 1.096871 0.000000 9 H 2.550968 1.100274 1.760293 0.000000 10 C 4.218106 1.533760 2.167804 2.162521 0.000000 11 C 5.208895 2.564283 2.799370 2.795548 1.534042 12 H 5.321627 2.786064 2.571266 3.112676 2.160574 13 H 5.111498 2.790137 3.116588 2.570053 2.161368 14 C 6.628006 3.934309 4.228297 4.224275 2.560544 15 H 7.380725 4.744505 4.908631 4.905622 3.514081 16 H 6.840317 4.259737 4.790658 4.449012 2.829309 17 H 7.000050 4.257110 4.452749 4.785562 2.828545 18 H 4.485934 2.165593 3.074192 2.515358 1.100393 19 H 4.726980 2.162994 2.521594 3.069887 1.100486 20 H 2.657506 2.171743 3.070218 2.513831 2.800712 21 H 3.060372 2.174992 2.526447 3.075891 2.797519 22 H 2.644225 4.121248 4.730683 4.216821 5.106425 23 O 3.641795 4.689014 5.515976 4.646604 5.390815 24 C 3.450649 4.677199 5.526195 4.313684 5.464425 25 H 4.177113 5.715047 6.514714 5.268692 6.552851 26 H 4.010720 4.655922 5.618544 4.200413 5.190865 27 H 2.506876 4.070128 4.801188 3.586466 5.086392 28 Br 2.636271 3.488860 2.897676 3.927858 4.814389 11 12 13 14 15 11 C 0.000000 12 H 1.099361 0.000000 13 H 1.099423 1.756900 0.000000 14 C 1.532243 2.163227 2.162897 0.000000 15 H 2.185944 2.506098 2.505958 1.096269 0.000000 16 H 2.182685 3.083200 2.528672 1.097208 1.771224 17 H 2.182642 2.529281 3.082965 1.097213 1.771198 18 H 2.162233 3.067492 2.514825 2.785109 3.792404 19 H 2.161243 2.513293 3.067408 2.783218 3.790202 20 H 4.233070 4.757946 4.423047 5.252393 6.232015 21 H 4.231734 4.422857 4.760284 5.246579 6.227348 22 H 6.486393 6.892863 6.553097 7.595556 8.549045 23 O 6.740499 7.343002 6.717847 7.684203 8.646593 24 C 6.615319 7.243493 6.370191 7.635566 8.497577 25 H 7.650569 8.268483 7.330022 8.681481 9.510154 26 H 6.220743 6.972862 5.894577 7.108627 7.934106 27 H 6.142417 6.652148 5.838848 7.320679 8.123190 28 Br 5.688312 5.346987 5.967148 7.062610 7.764398 16 17 18 19 20 16 H 0.000000 17 H 1.769979 0.000000 18 H 2.606354 3.146342 0.000000 19 H 3.145605 2.603406 1.758073 0.000000 20 H 5.183467 5.474005 2.577128 3.120520 0.000000 21 H 5.467718 5.174267 3.113007 2.570867 1.756983 22 H 7.513598 7.813834 4.914025 5.362146 2.357405 23 O 7.398477 7.974425 4.907540 5.736854 2.670899 24 C 7.328298 8.104375 4.966317 6.049029 3.046033 25 H 8.348214 9.189137 6.050686 7.161952 4.149274 26 H 6.680574 7.655540 4.531390 5.868679 3.167643 27 H 7.151473 7.834474 4.781479 5.749528 2.864937 28 Br 7.598120 7.117943 5.519648 4.844885 4.102575 21 22 23 24 25 21 H 0.000000 22 H 3.190920 0.000000 23 O 3.993890 1.429741 0.000000 24 C 4.606661 2.193844 1.371562 0.000000 25 H 5.650634 2.910315 2.099732 1.118837 0.000000 26 H 4.892823 3.079982 2.088020 1.115743 1.774335 27 H 4.295420 2.189338 2.089519 1.121995 1.771779 28 Br 3.152213 4.298713 5.611544 5.855790 6.608205 26 27 28 26 H 0.000000 27 H 1.767439 0.000000 28 Br 6.459497 5.058751 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -0.090151 0.443227 -0.514966 2 6 0 1.270953 0.207906 0.095589 3 6 0 2.403966 0.809250 -0.565602 4 1 0 3.364904 0.618836 -0.079900 5 1 0 2.459886 0.579879 -1.636233 6 1 0 1.290181 0.233245 1.182781 7 6 0 -1.292277 -0.049337 0.294710 8 1 0 -1.211526 -1.135392 0.425441 9 1 0 -1.253132 0.390213 1.302612 10 6 0 -2.636168 0.298852 -0.357317 11 6 0 -3.848121 -0.194900 0.443098 12 1 0 -3.774180 -1.283896 0.574305 13 1 0 -3.814128 0.236513 1.453770 14 6 0 -5.188407 0.150603 -0.214193 15 1 0 -6.033074 -0.215971 0.380758 16 1 0 -5.305705 1.235677 -0.326973 17 1 0 -5.265619 -0.295731 -1.213543 18 1 0 -2.708917 1.388897 -0.489132 19 1 0 -2.671979 -0.132696 -1.369025 20 1 0 -0.140396 1.538539 -0.637108 21 1 0 -0.111050 0.025654 -1.530028 22 1 0 2.161971 2.036284 -0.543764 23 8 0 1.763211 3.409265 -0.535302 24 6 0 1.520935 3.653959 0.792331 25 1 0 2.293457 4.286467 1.297246 26 1 0 0.550725 4.170233 0.984776 27 1 0 1.468762 2.722837 1.416161 28 35 0 1.478564 -2.159745 0.092811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6178358 0.4353552 0.2676540 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 773.7556735833 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.50D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/524305/Gau-20685.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000006 -0.000149 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= 14283372. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 485. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1445 508. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 485. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1367 461. Error on total polarization charges = 0.01250 SCF Done: E(RB3LYP) = -2962.69845662 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0066 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 -0.000003855 -0.000005128 0.000001479 2 6 -0.000005493 0.000003605 0.000001296 3 6 0.000001443 -0.000005338 -0.000001546 4 1 -0.000000575 -0.000001673 0.000000806 5 1 -0.000005318 -0.000006398 0.000000535 6 1 0.000002082 0.000008057 -0.000000521 7 6 -0.000002326 0.000002096 -0.000000305 8 1 -0.000004142 0.000005455 0.000000805 9 1 0.000000698 0.000005037 0.000000914 10 6 -0.000001555 0.000001633 0.000001009 11 6 -0.000001481 0.000004387 0.000000759 12 1 -0.000004856 0.000006768 0.000001743 13 1 0.000001483 0.000006679 0.000000002 14 6 -0.000001452 0.000002210 0.000000950 15 1 -0.000001552 0.000004604 0.000000747 16 1 0.000001248 -0.000000647 -0.000000632 17 1 -0.000004900 -0.000000585 0.000001939 18 1 0.000001063 -0.000002443 -0.000001031 19 1 -0.000005975 -0.000002888 0.000002518 20 1 -0.000000382 -0.000001961 -0.000001765 21 1 -0.000003404 -0.000003268 0.000003338 22 1 0.000002006 -0.000007040 0.000005476 23 8 0.000005050 -0.000005808 -0.000004386 24 6 0.000009751 -0.000004502 -0.000005831 25 1 0.000011803 -0.000004982 -0.000003859 26 1 0.000013315 -0.000002695 -0.000004198 27 1 0.000007404 -0.000000261 -0.000005100 28 35 -0.000010080 0.000005086 0.000004857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013315 RMS 0.000004339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003881 RMS 0.000001002 Search for a saddle point. Step number 18 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02944 0.00120 0.00246 0.00250 0.00292 Eigenvalues --- 0.00308 0.00370 0.00732 0.00805 0.01494 Eigenvalues --- 0.02955 0.03268 0.03339 0.03427 0.03619 Eigenvalues --- 0.03734 0.03956 0.03980 0.04041 0.04113 Eigenvalues --- 0.04123 0.04644 0.04718 0.04727 0.05017 Eigenvalues --- 0.05501 0.07044 0.07306 0.07529 0.07592 Eigenvalues --- 0.08135 0.09242 0.09501 0.09609 0.09659 Eigenvalues --- 0.10709 0.11144 0.11883 0.12088 0.12544 Eigenvalues --- 0.12776 0.13174 0.13636 0.14034 0.14072 Eigenvalues --- 0.16181 0.16517 0.18484 0.18755 0.18982 Eigenvalues --- 0.19868 0.20580 0.23088 0.24731 0.27009 Eigenvalues --- 0.27357 0.28403 0.28434 0.28826 0.29507 Eigenvalues --- 0.31020 0.32111 0.32318 0.32343 0.32455 Eigenvalues --- 0.32979 0.33201 0.33315 0.33513 0.33605 Eigenvalues --- 0.33762 0.34007 0.34453 0.34518 0.35723 Eigenvalues --- 0.35876 0.38777 0.42804 Eigenvectors required to have negative eigenvalues: R23 R7 R10 D20 R5 1 0.69005 -0.49531 -0.36489 -0.12003 0.11815 A50 D22 D26 A18 A9 1 -0.11269 0.10625 -0.07837 0.07400 0.06957 RFO step: Lambda0=5.047065717D-11 Lambda=-2.64079343D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074952 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85390 0.00000 0.00000 -0.00000 -0.00000 2.85389 R2 2.89276 0.00000 0.00000 -0.00000 -0.00000 2.89276 R3 2.08483 0.00000 0.00000 0.00001 0.00001 2.08484 R4 2.07453 0.00000 0.00000 0.00000 0.00000 2.07454 R5 2.72704 0.00000 0.00000 0.00001 0.00001 2.72706 R6 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R7 4.49138 0.00000 0.00000 0.00015 0.00015 4.49153 R8 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R9 2.07181 0.00000 0.00000 -0.00001 -0.00001 2.07180 R10 2.36378 -0.00000 0.00000 -0.00011 -0.00011 2.36367 R11 2.07279 -0.00000 0.00000 -0.00001 -0.00001 2.07277 R12 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R13 2.89839 -0.00000 0.00000 -0.00001 -0.00001 2.89838 R14 2.89892 -0.00000 0.00000 0.00000 0.00000 2.89892 R15 2.07944 0.00000 0.00000 -0.00000 -0.00000 2.07944 R16 2.07962 0.00000 0.00000 -0.00000 -0.00000 2.07962 R17 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 R18 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 R19 2.89552 -0.00000 0.00000 -0.00000 -0.00000 2.89552 R20 2.07165 -0.00000 0.00000 0.00000 0.00000 2.07165 R21 2.07342 -0.00000 0.00000 -0.00000 -0.00000 2.07342 R22 2.07343 0.00000 0.00000 -0.00000 -0.00000 2.07343 R23 2.70182 0.00000 0.00000 0.00029 0.00029 2.70211 R24 2.59188 -0.00000 0.00000 -0.00003 -0.00003 2.59185 R25 2.11429 -0.00000 0.00000 0.00002 0.00002 2.11432 R26 2.10845 -0.00000 0.00000 -0.00001 -0.00001 2.10844 R27 2.12026 0.00000 0.00000 0.00001 0.00001 2.12027 A1 2.03062 0.00000 0.00000 0.00002 0.00002 2.03064 A2 1.81368 -0.00000 0.00000 0.00001 0.00001 1.81369 A3 1.90890 -0.00000 0.00000 0.00001 0.00001 1.90891 A4 1.92011 -0.00000 0.00000 -0.00005 -0.00005 1.92006 A5 1.93021 0.00000 0.00000 0.00006 0.00006 1.93027 A6 1.84877 0.00000 0.00000 -0.00006 -0.00006 1.84871 A7 2.04592 -0.00000 0.00000 0.00006 0.00006 2.04597 A8 2.00029 0.00000 0.00000 0.00001 0.00001 2.00030 A9 1.80645 0.00000 0.00000 0.00004 0.00004 1.80649 A10 2.02016 -0.00000 0.00000 -0.00001 -0.00001 2.02015 A11 1.92410 -0.00000 0.00000 -0.00014 -0.00014 1.92396 A12 1.59363 0.00000 0.00000 0.00002 0.00002 1.59365 A13 1.99754 -0.00000 0.00000 -0.00004 -0.00004 1.99750 A14 1.98263 0.00000 0.00000 0.00000 0.00000 1.98264 A15 1.82232 -0.00000 0.00000 0.00007 0.00007 1.82238 A16 1.93106 -0.00000 0.00000 0.00001 0.00001 1.93107 A17 1.91038 -0.00000 0.00000 -0.00018 -0.00018 1.91020 A18 1.80508 0.00000 0.00000 0.00016 0.00016 1.80524 A19 1.90057 -0.00000 0.00000 0.00000 0.00000 1.90057 A20 1.90502 -0.00000 0.00000 -0.00002 -0.00002 1.90500 A21 1.97163 0.00000 0.00000 0.00003 0.00003 1.97166 A22 1.85850 0.00000 0.00000 0.00000 0.00000 1.85850 A23 1.91766 -0.00000 0.00000 -0.00002 -0.00002 1.91765 A24 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A25 1.97943 -0.00000 0.00000 -0.00003 -0.00003 1.97940 A26 1.91106 0.00000 0.00000 0.00003 0.00003 1.91109 A27 1.90743 -0.00000 0.00000 -0.00001 -0.00001 1.90742 A28 1.90616 -0.00000 0.00000 0.00001 0.00001 1.90616 A29 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A30 1.85061 0.00000 0.00000 0.00001 0.00001 1.85062 A31 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A32 1.90596 -0.00000 0.00000 -0.00000 -0.00000 1.90595 A33 1.97650 0.00000 0.00000 0.00001 0.00001 1.97651 A34 1.85137 0.00000 0.00000 -0.00000 -0.00000 1.85137 A35 1.91070 -0.00000 0.00000 -0.00001 -0.00001 1.91069 A36 1.91018 0.00000 0.00000 0.00000 0.00000 1.91018 A37 1.94525 -0.00000 0.00000 -0.00001 -0.00001 1.94524 A38 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A39 1.93964 -0.00000 0.00000 0.00000 0.00000 1.93964 A40 1.87979 -0.00000 0.00000 0.00000 0.00000 1.87979 A41 1.87974 -0.00000 0.00000 -0.00000 -0.00000 1.87974 A42 1.87669 0.00000 0.00000 0.00000 0.00000 1.87669 A43 1.79909 -0.00000 0.00000 -0.00001 -0.00001 1.79909 A44 1.99953 0.00000 0.00000 0.00004 0.00004 1.99958 A45 1.98571 0.00000 0.00000 -0.00006 -0.00006 1.98565 A46 1.98052 -0.00000 0.00000 0.00003 0.00003 1.98055 A47 1.83484 -0.00000 0.00000 -0.00001 -0.00001 1.83483 A48 1.82383 0.00000 0.00000 -0.00002 -0.00002 1.82381 A49 1.82107 0.00000 0.00000 0.00001 0.00001 1.82107 A50 3.05824 0.00000 0.00000 0.00004 0.00004 3.05828 A51 3.17327 -0.00000 0.00000 -0.00030 -0.00030 3.17297 D1 -3.00998 -0.00000 0.00000 -0.00063 -0.00063 -3.01061 D2 -0.55576 -0.00000 0.00000 -0.00056 -0.00056 -0.55632 D3 1.15126 0.00000 0.00000 -0.00052 -0.00052 1.15074 D4 -0.89680 -0.00000 0.00000 -0.00068 -0.00068 -0.89748 D5 1.55741 -0.00000 0.00000 -0.00061 -0.00061 1.55680 D6 -3.01875 -0.00000 0.00000 -0.00057 -0.00057 -3.01932 D7 1.07114 -0.00000 0.00000 -0.00074 -0.00074 1.07040 D8 -2.75783 -0.00000 0.00000 -0.00067 -0.00067 -2.75850 D9 -1.05081 -0.00000 0.00000 -0.00063 -0.00063 -1.05144 D10 -1.06265 -0.00000 0.00000 0.00006 0.00006 -1.06259 D11 0.95967 -0.00000 0.00000 0.00005 0.00005 0.95972 D12 3.08489 -0.00000 0.00000 0.00005 0.00005 3.08495 D13 -3.11823 -0.00000 0.00000 0.00008 0.00008 -3.11815 D14 -1.09591 -0.00000 0.00000 0.00007 0.00007 -1.09584 D15 1.02931 -0.00000 0.00000 0.00007 0.00007 1.02939 D16 1.12870 -0.00000 0.00000 0.00014 0.00014 1.12885 D17 -3.13216 -0.00000 0.00000 0.00013 0.00013 -3.13203 D18 -1.00694 -0.00000 0.00000 0.00014 0.00014 -1.00680 D19 3.13088 0.00000 0.00000 -0.00010 -0.00010 3.13078 D20 -0.91123 0.00000 0.00000 -0.00012 -0.00012 -0.91135 D21 1.04267 0.00000 0.00000 0.00010 0.00010 1.04278 D22 0.68440 0.00000 0.00000 -0.00018 -0.00018 0.68422 D23 2.92547 0.00000 0.00000 -0.00020 -0.00020 2.92527 D24 -1.40382 0.00000 0.00000 0.00003 0.00003 -1.40379 D25 -1.09273 0.00000 0.00000 -0.00011 -0.00011 -1.09284 D26 1.14835 0.00000 0.00000 -0.00014 -0.00014 1.14821 D27 3.10225 0.00000 0.00000 0.00009 0.00009 3.10234 D28 0.94743 -0.00000 0.00000 0.00016 0.00016 0.94759 D29 -1.19864 -0.00000 0.00000 0.00034 0.00034 -1.19831 D30 3.00840 -0.00000 0.00000 0.00029 0.00029 3.00869 D31 3.13770 -0.00000 0.00000 0.00029 0.00029 3.13799 D32 -1.01166 -0.00000 0.00000 0.00030 0.00030 -1.01137 D33 1.00839 0.00000 0.00000 0.00032 0.00032 1.00871 D34 1.01165 -0.00000 0.00000 0.00027 0.00027 1.01192 D35 -3.13772 -0.00000 0.00000 0.00028 0.00028 -3.13743 D36 -1.11767 0.00000 0.00000 0.00030 0.00030 -1.11736 D37 -1.02138 -0.00000 0.00000 0.00028 0.00028 -1.02110 D38 1.11244 -0.00000 0.00000 0.00029 0.00029 1.11273 D39 3.13249 0.00000 0.00000 0.00031 0.00031 3.13281 D40 -1.00483 -0.00000 0.00000 -0.00000 -0.00000 -1.00483 D41 1.01191 -0.00000 0.00000 -0.00001 -0.00001 1.01190 D42 -3.13801 -0.00000 0.00000 0.00000 0.00000 -3.13801 D43 -3.14137 -0.00000 0.00000 -0.00002 -0.00002 -3.14139 D44 -1.12463 -0.00000 0.00000 -0.00003 -0.00003 -1.12466 D45 1.00863 -0.00000 0.00000 -0.00002 -0.00002 1.00861 D46 1.12600 -0.00000 0.00000 -0.00003 -0.00003 1.12596 D47 -3.14045 -0.00000 0.00000 -0.00004 -0.00004 -3.14049 D48 -1.00719 -0.00000 0.00000 -0.00003 -0.00003 -1.00722 D49 3.14074 -0.00000 0.00000 0.00006 0.00006 3.14080 D50 -1.04546 -0.00000 0.00000 0.00006 0.00006 -1.04540 D51 1.04385 -0.00000 0.00000 0.00006 0.00006 1.04391 D52 1.01076 -0.00000 0.00000 0.00006 0.00006 1.01082 D53 3.10775 -0.00000 0.00000 0.00006 0.00006 3.10781 D54 -1.08613 -0.00000 0.00000 0.00006 0.00006 -1.08606 D55 -1.01154 -0.00000 0.00000 0.00006 0.00006 -1.01148 D56 1.08545 -0.00000 0.00000 0.00006 0.00006 1.08551 D57 -3.10843 -0.00000 0.00000 0.00007 0.00007 -3.10836 D58 1.86737 -0.00000 0.00000 -0.00156 -0.00156 1.86581 D59 -2.30413 -0.00000 0.00000 -0.00158 -0.00158 -2.30571 D60 -0.22543 -0.00000 0.00000 -0.00159 -0.00159 -0.22702 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.004145 0.001800 NO RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-1.317873D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5102 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5308 -DE/DX = 0.0 ! ! R3 R(1,20) 1.1032 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0978 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4431 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0877 -DE/DX = 0.0 ! ! R7 R(2,28) 2.3767 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0934 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0964 -DE/DX = 0.0 ! ! R10 R(3,22) 1.2509 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0969 -DE/DX = 0.0 ! ! R12 R(7,9) 1.1003 -DE/DX = 0.0 ! ! R13 R(7,10) 1.5338 -DE/DX = 0.0 ! ! R14 R(10,11) 1.534 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1004 -DE/DX = 0.0 ! ! R16 R(10,19) 1.1005 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0994 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0994 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5322 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0972 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0972 -DE/DX = 0.0 ! ! R23 R(22,23) 1.4297 -DE/DX = 0.0 ! ! R24 R(23,24) 1.3716 -DE/DX = 0.0 ! ! R25 R(24,25) 1.1188 -DE/DX = 0.0 ! ! R26 R(24,26) 1.1157 -DE/DX = 0.0 ! ! R27 R(24,27) 1.122 -DE/DX = 0.0 ! ! A1 A(2,1,7) 116.3458 -DE/DX = 0.0 ! ! A2 A(2,1,20) 103.9163 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.3721 -DE/DX = 0.0 ! ! A4 A(7,1,20) 110.0141 -DE/DX = 0.0 ! ! A5 A(7,1,21) 110.5927 -DE/DX = 0.0 ! ! A6 A(20,1,21) 105.9265 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.2223 -DE/DX = 0.0 ! ! A8 A(1,2,6) 114.6083 -DE/DX = 0.0 ! ! A9 A(1,2,28) 103.5019 -DE/DX = 0.0 ! ! A10 A(3,2,6) 115.7467 -DE/DX = 0.0 ! ! A11 A(3,2,28) 110.2426 -DE/DX = 0.0 ! ! A12 A(6,2,28) 91.3083 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.4507 -DE/DX = 0.0 ! ! A14 A(2,3,5) 113.5965 -DE/DX = 0.0 ! ! A15 A(2,3,22) 104.4111 -DE/DX = 0.0 ! ! A16 A(4,3,5) 110.6417 -DE/DX = 0.0 ! ! A17 A(4,3,22) 109.4568 -DE/DX = 0.0 ! ! A18 A(5,3,22) 103.4234 -DE/DX = 0.0 ! ! A19 A(1,7,8) 108.8945 -DE/DX = 0.0 ! ! A20 A(1,7,9) 109.1498 -DE/DX = 0.0 ! ! A21 A(1,7,10) 112.9658 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.4844 -DE/DX = 0.0 ! ! A23 A(8,7,10) 109.874 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.2632 -DE/DX = 0.0 ! ! A25 A(7,10,11) 113.4131 -DE/DX = 0.0 ! ! A26 A(7,10,18) 109.4956 -DE/DX = 0.0 ! ! A27 A(7,10,19) 109.2877 -DE/DX = 0.0 ! ! A28 A(11,10,18) 109.2146 -DE/DX = 0.0 ! ! A29 A(11,10,19) 109.1323 -DE/DX = 0.0 ! ! A30 A(18,10,19) 106.0322 -DE/DX = 0.0 ! ! A31 A(10,11,12) 109.1453 -DE/DX = 0.0 ! ! A32 A(10,11,13) 109.2033 -DE/DX = 0.0 ! ! A33 A(10,11,14) 113.2449 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.0756 -DE/DX = 0.0 ! ! A35 A(12,11,14) 109.4748 -DE/DX = 0.0 ! ! A36 A(13,11,14) 109.4454 -DE/DX = 0.0 ! ! A37 A(11,14,15) 111.4545 -DE/DX = 0.0 ! ! A38 A(11,14,16) 111.1371 -DE/DX = 0.0 ! ! A39 A(11,14,17) 111.1334 -DE/DX = 0.0 ! ! A40 A(15,14,16) 107.704 -DE/DX = 0.0 ! ! A41 A(15,14,17) 107.7014 -DE/DX = 0.0 ! ! A42 A(16,14,17) 107.5265 -DE/DX = 0.0 ! ! A43 A(22,23,24) 103.0804 -DE/DX = 0.0 ! ! A44 A(23,24,25) 114.5649 -DE/DX = 0.0 ! ! A45 A(23,24,26) 113.7727 -DE/DX = 0.0 ! ! A46 A(23,24,27) 113.4752 -DE/DX = 0.0 ! ! A47 A(25,24,26) 105.1284 -DE/DX = 0.0 ! ! A48 A(25,24,27) 104.498 -DE/DX = 0.0 ! ! A49 A(26,24,27) 104.3394 -DE/DX = 0.0 ! ! A50 L(3,22,23,7,-1) 175.2244 -DE/DX = 0.0 ! ! A51 L(3,22,23,7,-2) 181.8151 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -172.459 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -31.8428 -DE/DX = 0.0 ! ! D3 D(7,1,2,28) 65.9622 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) -51.3829 -DE/DX = 0.0 ! ! D5 D(20,1,2,6) 89.2333 -DE/DX = 0.0 ! ! D6 D(20,1,2,28) -172.9617 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 61.3719 -DE/DX = 0.0 ! ! D8 D(21,1,2,6) -158.0119 -DE/DX = 0.0 ! ! D9 D(21,1,2,28) -60.2069 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -60.8852 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 54.9852 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) 176.7513 -DE/DX = 0.0 ! ! D13 D(20,1,7,8) -178.6612 -DE/DX = 0.0 ! ! D14 D(20,1,7,9) -62.7908 -DE/DX = 0.0 ! ! D15 D(20,1,7,10) 58.9754 -DE/DX = 0.0 ! ! D16 D(21,1,7,8) 64.6699 -DE/DX = 0.0 ! ! D17 D(21,1,7,9) -179.4597 -DE/DX = 0.0 ! ! D18 D(21,1,7,10) -57.6936 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 179.3864 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -52.2096 -DE/DX = 0.0 ! ! D21 D(1,2,3,22) 59.7406 -DE/DX = 0.0 ! ! D22 D(6,2,3,4) 39.213 -DE/DX = 0.0 ! ! D23 D(6,2,3,5) 167.617 -DE/DX = 0.0 ! ! D24 D(6,2,3,22) -80.4328 -DE/DX = 0.0 ! ! D25 D(28,2,3,4) -62.6086 -DE/DX = 0.0 ! ! D26 D(28,2,3,5) 65.7954 -DE/DX = 0.0 ! ! D27 D(28,2,3,22) 177.7456 -DE/DX = 0.0 ! ! D28 D(2,3,23,24) 54.2836 -DE/DX = 0.0 ! ! D29 D(4,3,23,24) -68.6772 -DE/DX = 0.0 ! ! D30 D(5,3,23,24) 172.3684 -DE/DX = 0.0 ! ! D31 D(1,7,10,11) 179.777 -DE/DX = 0.0 ! ! D32 D(1,7,10,18) -57.964 -DE/DX = 0.0 ! ! D33 D(1,7,10,19) 57.7763 -DE/DX = 0.0 ! ! D34 D(8,7,10,11) 57.9631 -DE/DX = 0.0 ! ! D35 D(8,7,10,18) -179.7779 -DE/DX = 0.0 ! ! D36 D(8,7,10,19) -64.0376 -DE/DX = 0.0 ! ! D37 D(9,7,10,11) -58.5208 -DE/DX = 0.0 ! ! D38 D(9,7,10,18) 63.7383 -DE/DX = 0.0 ! ! D39 D(9,7,10,19) 179.4785 -DE/DX = 0.0 ! ! D40 D(7,10,11,12) -57.5724 -DE/DX = 0.0 ! ! D41 D(7,10,11,13) 57.9782 -DE/DX = 0.0 ! ! D42 D(7,10,11,14) -179.7949 -DE/DX = 0.0 ! ! D43 D(18,10,11,12) -179.9873 -DE/DX = 0.0 ! ! D44 D(18,10,11,13) -64.4367 -DE/DX = 0.0 ! ! D45 D(18,10,11,14) 57.7902 -DE/DX = 0.0 ! ! D46 D(19,10,11,12) 64.5148 -DE/DX = 0.0 ! ! D47 D(19,10,11,13) -179.9346 -DE/DX = 0.0 ! ! D48 D(19,10,11,14) -57.7077 -DE/DX = 0.0 ! ! D49 D(10,11,14,15) 179.951 -DE/DX = 0.0 ! ! D50 D(10,11,14,16) -59.9005 -DE/DX = 0.0 ! ! D51 D(10,11,14,17) 59.8082 -DE/DX = 0.0 ! ! D52 D(12,11,14,15) 57.9123 -DE/DX = 0.0 ! ! D53 D(12,11,14,16) 178.0609 -DE/DX = 0.0 ! ! D54 D(12,11,14,17) -62.2304 -DE/DX = 0.0 ! ! D55 D(13,11,14,15) -57.9571 -DE/DX = 0.0 ! ! D56 D(13,11,14,16) 62.1914 -DE/DX = 0.0 ! ! D57 D(13,11,14,17) -178.0999 -DE/DX = 0.0 ! ! D58 D(22,23,24,25) 106.9922 -DE/DX = 0.0 ! ! D59 D(22,23,24,26) -132.0169 -DE/DX = 0.0 ! ! D60 D(22,23,24,27) -12.916 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025743 -0.095612 0.040659 2 6 0 0.039411 -0.084810 1.550777 3 6 0 1.325771 0.004741 2.198670 4 1 0 1.282221 0.019695 3.291120 5 1 0 2.045544 -0.745527 1.850801 6 1 0 -0.760611 0.493968 2.006822 7 6 0 -1.349202 -0.010739 -0.626891 8 1 0 -1.946986 -0.877828 -0.320399 9 1 0 -1.877019 0.879827 -0.254192 10 6 0 -1.268587 0.052331 -2.157231 11 6 0 -2.641387 0.132166 -2.837181 12 1 0 -3.243930 -0.736683 -2.536121 13 1 0 -3.177532 1.017586 -2.466625 14 6 0 -2.556555 0.189965 -4.365982 15 1 0 -3.552380 0.245476 -4.821017 16 1 0 -1.988658 1.068171 -4.697813 17 1 0 -2.055042 -0.699159 -4.768249 18 1 0 -0.664552 0.921675 -2.457643 19 1 0 -0.732515 -0.833601 -2.529819 20 1 0 0.634826 0.781521 -0.236480 21 1 0 0.577688 -0.972438 -0.322230 22 1 0 1.807760 1.082759 1.786102 23 8 0 2.303628 2.290362 1.203034 24 6 0 1.316525 3.199695 1.485739 25 1 0 1.581448 3.941933 2.279902 26 1 0 1.004310 3.812342 0.607066 27 1 0 0.364994 2.728296 1.848016 28 35 0 -1.032821 -2.125315 2.130030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510218 0.000000 3 C 2.521340 1.443089 0.000000 4 H 3.486765 2.141096 1.093420 0.000000 5 H 2.789014 2.133338 1.096353 1.800763 0.000000 6 H 2.198125 1.087657 2.151544 2.459171 3.071677 7 C 1.530784 2.583790 3.890953 4.719759 4.266518 8 H 2.152646 2.841822 4.223219 4.927108 4.546638 9 H 2.158454 2.803773 4.127975 4.825957 4.739122 10 C 2.554976 3.934335 5.070191 6.015997 5.261594 11 C 3.930322 5.146643 6.412050 7.277598 6.686916 12 H 4.212070 5.282803 6.621943 7.417203 6.871951 13 H 4.217423 5.263413 6.562818 7.350974 7.002090 14 C 5.115496 6.467038 7.628986 8.567170 7.791204 15 H 6.046090 7.321872 8.551627 9.446222 8.765386 16 H 5.278762 6.669880 7.725141 8.696034 7.902445 17 H 5.274423 6.685376 7.775818 8.752572 7.786449 18 H 2.784402 4.192374 5.146203 6.136104 5.356013 19 H 2.779738 4.219931 5.224746 6.218570 5.187986 20 H 1.103246 2.073484 2.647783 3.666533 2.945971 21 H 1.097795 2.141443 2.805253 3.812741 2.632139 22 H 2.758752 2.132053 1.250859 1.916083 1.844819 23 O 3.497534 3.299855 2.677977 3.249509 3.114937 24 C 3.822751 3.524659 3.273544 3.656908 4.028588 25 H 4.871981 4.373117 3.946321 4.061533 4.729883 26 H 4.068233 4.124247 4.139369 4.654627 4.837894 27 H 3.369879 2.847441 2.909261 3.203181 3.858977 28 Br 3.099311 2.376738 3.178806 3.362829 3.384985 6 7 8 9 10 6 H 0.000000 7 C 2.745471 0.000000 8 H 2.950469 1.096871 0.000000 9 H 2.550968 1.100274 1.760293 0.000000 10 C 4.218106 1.533760 2.167804 2.162521 0.000000 11 C 5.208895 2.564283 2.799370 2.795548 1.534042 12 H 5.321627 2.786064 2.571266 3.112676 2.160574 13 H 5.111498 2.790137 3.116588 2.570053 2.161368 14 C 6.628006 3.934309 4.228297 4.224275 2.560544 15 H 7.380725 4.744505 4.908631 4.905622 3.514081 16 H 6.840317 4.259737 4.790658 4.449012 2.829309 17 H 7.000050 4.257110 4.452749 4.785562 2.828545 18 H 4.485934 2.165593 3.074192 2.515358 1.100393 19 H 4.726980 2.162994 2.521594 3.069887 1.100486 20 H 2.657506 2.171743 3.070218 2.513831 2.800712 21 H 3.060372 2.174992 2.526447 3.075891 2.797519 22 H 2.644225 4.121248 4.730683 4.216821 5.106425 23 O 3.641795 4.689014 5.515976 4.646604 5.390815 24 C 3.450649 4.677199 5.526195 4.313684 5.464425 25 H 4.177113 5.715047 6.514714 5.268692 6.552851 26 H 4.010720 4.655922 5.618544 4.200413 5.190865 27 H 2.506876 4.070128 4.801188 3.586466 5.086392 28 Br 2.636271 3.488860 2.897676 3.927858 4.814389 11 12 13 14 15 11 C 0.000000 12 H 1.099361 0.000000 13 H 1.099423 1.756900 0.000000 14 C 1.532243 2.163227 2.162897 0.000000 15 H 2.185944 2.506098 2.505958 1.096269 0.000000 16 H 2.182685 3.083200 2.528672 1.097208 1.771224 17 H 2.182642 2.529281 3.082965 1.097213 1.771198 18 H 2.162233 3.067492 2.514825 2.785109 3.792404 19 H 2.161243 2.513293 3.067408 2.783218 3.790202 20 H 4.233070 4.757946 4.423047 5.252393 6.232015 21 H 4.231734 4.422857 4.760284 5.246579 6.227348 22 H 6.486393 6.892863 6.553097 7.595556 8.549045 23 O 6.740499 7.343002 6.717847 7.684203 8.646593 24 C 6.615319 7.243493 6.370191 7.635566 8.497577 25 H 7.650569 8.268483 7.330022 8.681481 9.510154 26 H 6.220743 6.972862 5.894577 7.108627 7.934106 27 H 6.142417 6.652148 5.838848 7.320679 8.123190 28 Br 5.688312 5.346987 5.967148 7.062610 7.764398 16 17 18 19 20 16 H 0.000000 17 H 1.769979 0.000000 18 H 2.606354 3.146342 0.000000 19 H 3.145605 2.603406 1.758073 0.000000 20 H 5.183467 5.474005 2.577128 3.120520 0.000000 21 H 5.467718 5.174267 3.113007 2.570867 1.756983 22 H 7.513598 7.813834 4.914025 5.362146 2.357405 23 O 7.398477 7.974425 4.907540 5.736854 2.670899 24 C 7.328298 8.104375 4.966317 6.049029 3.046033 25 H 8.348214 9.189137 6.050686 7.161952 4.149274 26 H 6.680574 7.655540 4.531390 5.868679 3.167643 27 H 7.151473 7.834474 4.781479 5.749528 2.864937 28 Br 7.598120 7.117943 5.519648 4.844885 4.102575 21 22 23 24 25 21 H 0.000000 22 H 3.190920 0.000000 23 O 3.993890 1.429741 0.000000 24 C 4.606661 2.193844 1.371562 0.000000 25 H 5.650634 2.910315 2.099732 1.118837 0.000000 26 H 4.892823 3.079982 2.088020 1.115743 1.774335 27 H 4.295420 2.189338 2.089519 1.121995 1.771779 28 Br 3.152213 4.298713 5.611544 5.855790 6.608205 26 27 28 26 H 0.000000 27 H 1.767439 0.000000 28 Br 6.459497 5.058751 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -0.090151 0.443227 -0.514966 2 6 0 1.270953 0.207906 0.095589 3 6 0 2.403966 0.809250 -0.565602 4 1 0 3.364904 0.618836 -0.079900 5 1 0 2.459886 0.579879 -1.636233 6 1 0 1.290181 0.233245 1.182781 7 6 0 -1.292277 -0.049337 0.294710 8 1 0 -1.211526 -1.135392 0.425441 9 1 0 -1.253132 0.390213 1.302612 10 6 0 -2.636168 0.298852 -0.357317 11 6 0 -3.848121 -0.194900 0.443098 12 1 0 -3.774180 -1.283896 0.574305 13 1 0 -3.814128 0.236513 1.453770 14 6 0 -5.188407 0.150603 -0.214193 15 1 0 -6.033074 -0.215971 0.380758 16 1 0 -5.305705 1.235677 -0.326973 17 1 0 -5.265619 -0.295731 -1.213543 18 1 0 -2.708917 1.388897 -0.489132 19 1 0 -2.671979 -0.132696 -1.369025 20 1 0 -0.140396 1.538539 -0.637108 21 1 0 -0.111050 0.025654 -1.530028 22 1 0 2.161971 2.036284 -0.543764 23 8 0 1.763211 3.409265 -0.535302 24 6 0 1.520935 3.653959 0.792331 25 1 0 2.293457 4.286467 1.297246 26 1 0 0.550725 4.170233 0.984776 27 1 0 1.468762 2.722837 1.416161 28 35 0 1.478564 -2.159745 0.092811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6178358 0.4353552 0.2676540 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83333 -61.79544 -56.31487 -56.31303 -56.31296 Alpha occ. eigenvalues -- -19.03115 -10.22605 -10.18041 -10.17521 -10.17308 Alpha occ. eigenvalues -- -10.17063 -10.16886 -10.16760 -10.14228 -8.50574 Alpha occ. eigenvalues -- -6.45503 -6.44920 -6.44914 -2.57144 -2.56987 Alpha occ. eigenvalues -- -2.56983 -2.56519 -2.56519 -0.89140 -0.80459 Alpha occ. eigenvalues -- -0.77532 -0.72513 -0.67602 -0.66384 -0.60207 Alpha occ. eigenvalues -- -0.59627 -0.56810 -0.55202 -0.46899 -0.44062 Alpha occ. eigenvalues -- -0.43247 -0.42185 -0.41227 -0.39611 -0.38131 Alpha occ. eigenvalues -- -0.37439 -0.37359 -0.35255 -0.35185 -0.33615 Alpha occ. eigenvalues -- -0.33148 -0.31886 -0.31556 -0.30591 -0.30456 Alpha occ. eigenvalues -- -0.26124 -0.23499 -0.23371 -0.17470 -0.16536 Alpha virt. eigenvalues -- -0.01874 0.09782 0.10762 0.12438 0.13422 Alpha virt. eigenvalues -- 0.13689 0.15466 0.15652 0.17621 0.17922 Alpha virt. eigenvalues -- 0.18527 0.18866 0.19901 0.20191 0.20436 Alpha virt. eigenvalues -- 0.21000 0.21324 0.22727 0.23292 0.24171 Alpha virt. eigenvalues -- 0.24793 0.27064 0.29298 0.29776 0.30830 Alpha virt. eigenvalues -- 0.31729 0.35258 0.45530 0.46069 0.48973 Alpha virt. eigenvalues -- 0.50061 0.50411 0.51862 0.52673 0.54188 Alpha virt. eigenvalues -- 0.54506 0.54874 0.55845 0.56504 0.58757 Alpha virt. eigenvalues -- 0.60265 0.60599 0.61015 0.62548 0.64244 Alpha virt. eigenvalues -- 0.66713 0.68570 0.70555 0.73647 0.74920 Alpha virt. eigenvalues -- 0.76213 0.77285 0.80087 0.81483 0.82431 Alpha virt. eigenvalues -- 0.84865 0.85545 0.86828 0.87674 0.87978 Alpha virt. eigenvalues -- 0.88961 0.89559 0.90958 0.91767 0.92788 Alpha virt. eigenvalues -- 0.93425 0.94731 0.95548 0.95723 0.96338 Alpha virt. eigenvalues -- 0.97554 0.98179 0.99053 1.00265 1.01444 Alpha virt. eigenvalues -- 1.04404 1.08561 1.09720 1.13145 1.16898 Alpha virt. eigenvalues -- 1.19834 1.29184 1.36161 1.40480 1.42937 Alpha virt. eigenvalues -- 1.47023 1.47715 1.50150 1.53810 1.55229 Alpha virt. eigenvalues -- 1.57306 1.58989 1.59626 1.66668 1.68464 Alpha virt. eigenvalues -- 1.73547 1.74333 1.83409 1.85847 1.86288 Alpha virt. eigenvalues -- 1.88393 1.90406 1.92644 1.94622 1.96118 Alpha virt. eigenvalues -- 1.97823 1.99042 2.00738 2.04006 2.06360 Alpha virt. eigenvalues -- 2.10951 2.11773 2.17141 2.18725 2.20377 Alpha virt. eigenvalues -- 2.21598 2.22800 2.26245 2.27399 2.32135 Alpha virt. eigenvalues -- 2.35085 2.38339 2.41340 2.43764 2.47303 Alpha virt. eigenvalues -- 2.50896 2.51453 2.52604 2.58267 2.65235 Alpha virt. eigenvalues -- 2.66591 2.72525 2.82596 2.86492 2.88479 Alpha virt. eigenvalues -- 3.93342 4.12931 4.20849 4.25853 4.29466 Alpha virt. eigenvalues -- 4.36212 4.41487 4.49241 4.59796 8.69025 Alpha virt. eigenvalues -- 73.14412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096231 0.375280 -0.051098 0.004731 -0.006400 -0.048840 2 C 0.375280 4.924144 0.423979 -0.026243 -0.034093 0.370406 3 C -0.051098 0.423979 5.418867 0.356989 0.365211 -0.044508 4 H 0.004731 -0.026243 0.356989 0.588406 -0.036425 -0.005854 5 H -0.006400 -0.034093 0.365211 -0.036425 0.585859 0.005504 6 H -0.048840 0.370406 -0.044508 -0.005854 0.005504 0.568784 7 C 0.366315 -0.030789 0.003841 -0.000136 0.000044 -0.003776 8 H -0.038498 -0.004308 0.000085 0.000002 0.000008 0.000115 9 H -0.041041 -0.003685 0.000145 -0.000004 0.000004 0.004861 10 C -0.035889 0.003253 -0.000114 0.000001 -0.000000 0.000038 11 C 0.003125 -0.000097 0.000001 -0.000000 0.000000 -0.000001 12 H 0.000036 0.000002 0.000000 0.000000 0.000000 0.000001 13 H 0.000039 0.000002 0.000000 0.000000 -0.000000 -0.000001 14 C -0.000113 0.000001 -0.000000 0.000000 0.000000 0.000000 15 H 0.000001 -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 0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 18 H -0.002123 0.000006 -0.000006 0.000000 0.000001 0.000011 19 H -0.003435 0.000072 0.000001 0.000000 -0.000001 0.000008 20 H 0.329585 -0.044425 -0.003789 0.000374 0.000269 -0.000930 21 H 0.363322 -0.036333 -0.002456 -0.000176 0.003782 0.005320 22 H -0.001537 -0.018569 0.180229 -0.011316 -0.016726 -0.001859 23 O -0.005967 -0.006794 -0.101147 0.000550 0.000090 -0.000532 24 C -0.000603 -0.000746 0.005796 -0.000067 0.000175 -0.000320 25 H -0.000089 -0.000080 -0.000649 0.000194 -0.000018 -0.000114 26 H 0.000821 -0.000365 -0.001292 -0.000017 -0.000008 -0.000007 27 H 0.000134 0.006297 0.015094 -0.000548 0.000156 0.005753 28 Br -0.032833 0.115524 -0.037209 -0.000607 -0.002501 -0.026837 7 8 9 10 11 12 1 C 0.366315 -0.038498 -0.041041 -0.035889 0.003125 0.000036 2 C -0.030789 -0.004308 -0.003685 0.003253 -0.000097 0.000002 3 C 0.003841 0.000085 0.000145 -0.000114 0.000001 0.000000 4 H -0.000136 0.000002 -0.000004 0.000001 -0.000000 0.000000 5 H 0.000044 0.000008 0.000004 -0.000000 0.000000 0.000000 6 H -0.003776 0.000115 0.004861 0.000038 -0.000001 0.000001 7 C 5.014196 0.367340 0.370654 0.374780 -0.035532 -0.003047 8 H 0.367340 0.586925 -0.037974 -0.036406 -0.003300 0.005008 9 H 0.370654 -0.037974 0.615897 -0.038884 -0.003531 -0.000490 10 C 0.374780 -0.036406 -0.038884 4.985587 0.386551 -0.040269 11 C -0.035532 -0.003300 -0.003531 0.386551 4.954141 0.376538 12 H -0.003047 0.005008 -0.000490 -0.040269 0.376538 0.610946 13 H -0.003503 -0.000463 0.005052 -0.040032 0.376688 -0.040094 14 C 0.003492 0.000027 0.000029 -0.042119 0.370489 -0.038507 15 H -0.000126 0.000001 0.000002 0.004067 -0.027127 -0.002684 16 H 0.000032 0.000006 0.000003 -0.004409 -0.034526 0.005232 17 H 0.000033 0.000002 0.000006 -0.004465 -0.034542 -0.004482 18 H -0.039329 0.005542 -0.005554 0.371539 -0.040382 0.005994 19 H -0.040091 -0.005088 0.005907 0.373021 -0.040383 -0.005557 20 H -0.032065 0.005005 -0.004637 -0.002943 0.000052 0.000005 21 H -0.036632 -0.004851 0.005588 -0.003622 0.000017 0.000005 22 H 0.000009 -0.000011 -0.000017 -0.000002 0.000000 -0.000000 23 O 0.000082 -0.000001 -0.000011 0.000001 0.000000 0.000000 24 C -0.000000 0.000000 0.000002 -0.000003 0.000000 -0.000000 25 H 0.000003 -0.000000 -0.000002 0.000000 0.000000 -0.000000 26 H -0.000039 0.000001 -0.000008 -0.000003 -0.000000 0.000000 27 H -0.000178 -0.000001 0.000417 -0.000000 -0.000000 0.000000 28 Br -0.012832 0.017098 0.000311 0.000231 0.000005 -0.000020 13 14 15 16 17 18 1 C 0.000039 -0.000113 0.000001 0.000000 0.000001 -0.002123 2 C 0.000002 0.000001 -0.000000 0.000000 0.000000 0.000006 3 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000006 4 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 5 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000001 6 H -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000011 7 C -0.003503 0.003492 -0.000126 0.000032 0.000033 -0.039329 8 H -0.000463 0.000027 0.000001 0.000006 0.000002 0.005542 9 H 0.005052 0.000029 0.000002 0.000003 0.000006 -0.005554 10 C -0.040032 -0.042119 0.004067 -0.004409 -0.004465 0.371539 11 C 0.376688 0.370489 -0.027127 -0.034526 -0.034542 -0.040382 12 H -0.040094 -0.038507 -0.002684 0.005232 -0.004482 0.005994 13 H 0.611539 -0.038621 -0.002673 -0.004502 0.005240 -0.005509 14 C -0.038621 5.073357 0.371352 0.377322 0.377360 -0.002866 15 H -0.002673 0.371352 0.577865 -0.031282 -0.031270 -0.000034 16 H -0.004502 0.377322 -0.031282 0.577766 -0.032764 0.004822 17 H 0.005240 0.377360 -0.031270 -0.032764 0.577750 -0.000386 18 H -0.005509 -0.002866 -0.000034 0.004822 -0.000386 0.618011 19 H 0.005960 -0.002937 -0.000032 -0.000391 0.004862 -0.041173 20 H 0.000003 -0.000000 0.000000 -0.000001 0.000000 0.004084 21 H 0.000006 0.000001 0.000000 0.000000 -0.000001 -0.000416 22 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000001 23 O -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000007 24 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 25 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 26 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000023 27 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000002 28 Br 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 -0.000012 19 20 21 22 23 24 1 C -0.003435 0.329585 0.363322 -0.001537 -0.005967 -0.000603 2 C 0.000072 -0.044425 -0.036333 -0.018569 -0.006794 -0.000746 3 C 0.000001 -0.003789 -0.002456 0.180229 -0.101147 0.005796 4 H 0.000000 0.000374 -0.000176 -0.011316 0.000550 -0.000067 5 H -0.000001 0.000269 0.003782 -0.016726 0.000090 0.000175 6 H 0.000008 -0.000930 0.005320 -0.001859 -0.000532 -0.000320 7 C -0.040091 -0.032065 -0.036632 0.000009 0.000082 -0.000000 8 H -0.005088 0.005005 -0.004851 -0.000011 -0.000001 0.000000 9 H 0.005907 -0.004637 0.005588 -0.000017 -0.000011 0.000002 10 C 0.373021 -0.002943 -0.003622 -0.000002 0.000001 -0.000003 11 C -0.040383 0.000052 0.000017 0.000000 0.000000 0.000000 12 H -0.005557 0.000005 0.000005 -0.000000 0.000000 -0.000000 13 H 0.005960 0.000003 0.000006 0.000000 -0.000000 -0.000000 14 C -0.002937 -0.000000 0.000001 0.000000 -0.000000 -0.000000 15 H -0.000032 0.000000 0.000000 0.000000 -0.000000 -0.000000 16 H -0.000391 -0.000001 0.000000 -0.000000 0.000000 0.000000 17 H 0.004862 0.000000 -0.000001 0.000000 0.000000 -0.000000 18 H -0.041173 0.004084 -0.000416 -0.000001 -0.000007 -0.000004 19 H 0.616659 -0.000393 0.004887 0.000000 -0.000000 -0.000000 20 H -0.000393 0.594978 -0.032241 -0.000113 0.024381 0.001084 21 H 0.004887 -0.032241 0.588867 -0.000230 -0.000100 -0.000003 22 H 0.000000 -0.000113 -0.000230 0.478836 0.140186 -0.028186 23 O -0.000000 0.024381 -0.000100 0.140186 8.512823 0.297286 24 C -0.000000 0.001084 -0.000003 -0.028186 0.297286 4.838196 25 H 0.000000 0.000501 -0.000001 0.001507 -0.051104 0.348204 26 H -0.000000 -0.001815 -0.000006 0.005797 -0.049229 0.356789 27 H 0.000000 -0.003112 0.000100 -0.023011 -0.057468 0.329013 28 Br 0.000057 0.003001 -0.001065 0.001182 -0.000056 0.000005 25 26 27 28 1 C -0.000089 0.000821 0.000134 -0.032833 2 C -0.000080 -0.000365 0.006297 0.115524 3 C -0.000649 -0.001292 0.015094 -0.037209 4 H 0.000194 -0.000017 -0.000548 -0.000607 5 H -0.000018 -0.000008 0.000156 -0.002501 6 H -0.000114 -0.000007 0.005753 -0.026837 7 C 0.000003 -0.000039 -0.000178 -0.012832 8 H -0.000000 0.000001 -0.000001 0.017098 9 H -0.000002 -0.000008 0.000417 0.000311 10 C 0.000000 -0.000003 -0.000000 0.000231 11 C 0.000000 -0.000000 -0.000000 0.000005 12 H -0.000000 0.000000 0.000000 -0.000020 13 H 0.000000 0.000000 -0.000000 0.000001 14 C -0.000000 0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 16 H 0.000000 -0.000000 0.000000 -0.000000 17 H 0.000000 0.000000 -0.000000 -0.000000 18 H -0.000000 0.000023 -0.000002 -0.000012 19 H 0.000000 -0.000000 0.000000 0.000057 20 H 0.000501 -0.001815 -0.003112 0.003001 21 H -0.000001 -0.000006 0.000100 -0.001065 22 H 0.001507 0.005797 -0.023011 0.001182 23 O -0.051104 -0.049229 -0.057468 -0.000056 24 C 0.348204 0.356789 0.329013 0.000005 25 H 0.786587 -0.074246 -0.063908 -0.000001 26 H -0.074246 0.760849 -0.060753 -0.000002 27 H -0.063908 -0.060753 0.799622 0.000194 28 Br -0.000001 -0.000002 0.000194 35.532263 Mulliken charges: 1 1 C -0.271153 2 C -0.012438 3 C -0.527970 4 H 0.130143 5 H 0.135068 6 H 0.172777 7 C -0.262749 8 H 0.143733 9 H 0.126962 10 C -0.249909 11 C -0.248188 12 H 0.131383 13 H 0.130868 14 C -0.448266 15 H 0.141938 16 H 0.142692 17 H 0.142656 18 H 0.127772 19 H 0.128046 20 H 0.163144 21 H 0.146238 22 H 0.293833 23 O -0.702985 24 C -0.146619 25 H 0.053213 26 H 0.063511 27 H 0.052201 28 Br -0.555900 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038229 2 C 0.160339 3 C 0.031074 7 C 0.007946 10 C 0.005908 11 C 0.014063 14 C -0.020980 23 O -0.702985 24 C 0.022307 28 Br -0.555900 Electronic spatial extent (au): = 4031.1576 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.5816 Y= -3.7468 Z= 1.4482 Tot= 9.4752 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.3296 YY= -130.3946 ZZ= -82.4052 XY= -8.4778 XZ= 2.7169 YZ= 6.1938 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0469 YY= -27.0182 ZZ= 20.9712 XY= -8.4778 XZ= 2.7169 YZ= 6.1938 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.9233 YYY= -162.7363 ZZZ= -1.2222 XYY= -71.4787 XXY= -39.4345 XXZ= 7.3365 XZZ= 10.9170 YZZ= -25.7052 YYZ= 16.5817 XYZ= 9.4723 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3210.2494 YYYY= -2328.6844 ZZZZ= -242.8153 XXXY= -117.3463 XXXZ= -3.2242 YYYX= -282.6363 YYYZ= 45.7796 ZZZX= -1.4070 ZZZY= -14.5700 XXYY= -967.2724 XXZZ= -563.6965 YYZZ= -372.0254 XXYZ= 14.6009 YYXZ= 30.2913 ZZXY= -37.1004 N-N= 7.737556735833D+02 E-N=-8.606137799968D+03 KE= 2.943171902917D+03 B after Tr= -0.071440 0.043398 -0.034760 Rot= 0.999766 0.008089 0.008382 0.018217 Ang= 2.48 deg. Final structure in terms of initial Z-matrix: 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 H,7,B8,1,A7,2,D6,0 C,7,B9,1,A8,2,D7,0 C,10,B10,7,A9,1,D8,0 H,11,B11,10,A10,7,D9,0 H,11,B12,10,A11,7,D10,0 C,11,B13,10,A12,7,D11,0 H,14,B14,11,A13,10,D12,0 H,14,B15,11,A14,10,D13,0 H,14,B16,11,A15,10,D14,0 H,10,B17,7,A16,1,D15,0 H,10,B18,7,A17,1,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 H,24,B24,23,A23,4,D22,0 H,24,B25,23,A24,25,D23,0 H,24,B26,23,A25,25,D24,0 Br,4,B27,3,A26,2,D25,0 Variables: B1=1.51021789 B2=1.44308919 B3=1.09341953 B4=1.09635254 B5=1.08765689 B6=1.5307844 B7=1.09687112 B8=1.10027408 B9=1.53375953 B10=1.53404214 B11=1.0993607 B12=1.09942341 B13=1.53224315 B14=1.09626891 B15=1.097208 B16=1.09721299 B17=1.10039323 B18=1.10048648 B19=1.10324608 B20=1.09779546 B21=1.91608304 B22=3.24950863 B23=1.37156164 B24=1.11883667 B25=1.11574282 B26=1.12199536 B27=3.36282935 A1=117.22234128 A2=114.45070229 A3=110.6417331 A4=115.74670807 A5=116.34576864 A6=108.89450715 A7=109.1497884 A8=112.96581414 A9=113.41305707 A10=109.14529239 A11=109.2033497 A12=113.24494707 A13=111.45445253 A14=111.13714798 A15=111.13342022 A16=109.49556867 A17=109.28769111 A18=103.9162742 A19=109.37214177 A20=37.99119245 A21=49.83599233 A22=96.00480332 A23=114.56485294 A24=113.77273103 A25=113.47517945 A26=70.95746584 D1=179.38637688 D2=-129.87980493 D3=39.21302397 D4=-172.45895749 D5=-60.88522046 D6=54.98516043 D7=176.75129277 D8=179.77698402 D9=-57.57240082 D10=57.97823322 D11=-179.7948602 D12=179.95095169 D13=-59.90048133 D14=59.80823335 D15=-57.96398456 D16=57.77625625 D17=-51.38288325 D18=61.37191988 D19=-116.78100048 D20=-115.73057761 D21=114.16664452 D22=92.43257039 D23=120.99089153 D24=-119.90819656 D25=38.52484202 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FTS\RB3LYP\6-31G(d)\C8H18Br1O1(1-)\BESSELMAN\22-S ep-2020\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcFC) SCRF=(PCM,Sol vent=Methanol) Geom=Connectivity FREQ\\C8H18OBr(-1)\\-1,1\C,0.02574309 12,-0.0956120171,0.0406593097\C,0.0394114302,-0.0848097646,1.550776711 2\C,1.3257709242,0.0047408306,2.1986704993\H,1.2822210188,0.0196951475 ,3.2911200586\H,2.0455444558,-0.7455270161,1.8508010971\H,-0.760611283 5,0.49396804,2.0068221261\C,-1.3492021643,-0.0107386151,-0.6268906283\ H,-1.9469859954,-0.8778277768,-0.3203989876\H,-1.8770193803,0.87982735 24,-0.2541919506\C,-1.2685872168,0.0523309626,-2.1572310291\C,-2.64138 70815,0.1321656342,-2.8371812034\H,-3.243930452,-0.7366831782,-2.53612 1108\H,-3.1775317779,1.0175858812,-2.4666253014\C,-2.5565548485,0.1899 649003,-4.3659819814\H,-3.5523797955,0.2454764294,-4.8210167815\H,-1.9 886575866,1.068171066,-4.6978132924\H,-2.0550417355,-0.6991593493,-4.7 682493184\H,-0.6645519368,0.9216752185,-2.4576427735\H,-0.7325145592,- 0.8336005397,-2.5298192335\H,0.6348264946,0.7815213066,-0.2364804474\H ,0.5776880749,-0.9724375166,-0.3222299955\H,1.8077601667,1.0827586735, 1.7861022003\O,2.3036278699,2.2903622323,1.2030335267\C,1.3165248799,3 .1996952168,1.4857392805\H,1.5814480045,3.9419327927,2.2799021206\H,1. 0043095234,3.8123424044,0.6070658263\H,0.3649937584,2.7282956965,1.848 016249\Br,-1.0328214747,-2.1253153693,2.1300303123\\Version=ES64L-G16R evC.01\State=1-A\HF=-2962.6984566\RMSD=7.049e-09\RMSF=4.339e-06\Dipole =-2.6195422,-0.7147433,-2.5542002\Quadrupole=-2.5564627,-5.8380644,8.3 945271,-17.985208,-3.2414295,2.9835943\PG=C01 [X(C8H18Br1O1)]\\@ The archive entry for this job was punched. GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 3 hours 3 minutes 51.1 seconds. Elapsed time: 0 days 0 hours 15 minutes 42.5 seconds. File lengths (MBytes): RWF= 238 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 22 08:11:14 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-13362/524305/Gau-20685.chk" ------------ C8H18OBr(-1) ------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0257430912,-0.0956120171,0.0406593097 C,0,0.0394114302,-0.0848097646,1.5507767112 C,0,1.3257709242,0.0047408306,2.1986704993 H,0,1.2822210188,0.0196951475,3.2911200586 H,0,2.0455444558,-0.7455270161,1.8508010971 H,0,-0.7606112835,0.49396804,2.0068221261 C,0,-1.3492021643,-0.0107386151,-0.6268906283 H,0,-1.9469859954,-0.8778277768,-0.3203989876 H,0,-1.8770193803,0.8798273524,-0.2541919506 C,0,-1.2685872168,0.0523309626,-2.1572310291 C,0,-2.6413870815,0.1321656342,-2.8371812034 H,0,-3.243930452,-0.7366831782,-2.536121108 H,0,-3.1775317779,1.0175858812,-2.4666253014 C,0,-2.5565548485,0.1899649003,-4.3659819814 H,0,-3.5523797955,0.2454764294,-4.8210167815 H,0,-1.9886575866,1.068171066,-4.6978132924 H,0,-2.0550417355,-0.6991593493,-4.7682493184 H,0,-0.6645519368,0.9216752185,-2.4576427735 H,0,-0.7325145592,-0.8336005397,-2.5298192335 H,0,0.6348264946,0.7815213066,-0.2364804474 H,0,0.5776880749,-0.9724375166,-0.3222299955 H,0,1.8077601667,1.0827586735,1.7861022003 O,0,2.3036278699,2.2903622323,1.2030335267 C,0,1.3165248799,3.1996952168,1.4857392805 H,0,1.5814480045,3.9419327927,2.2799021206 H,0,1.0043095234,3.8123424044,0.6070658263 H,0,0.3649937584,2.7282956965,1.848016249 Br,0,-1.0328214747,-2.1253153693,2.1300303123 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5102 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5308 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.1032 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0978 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4431 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0877 calculate D2E/DX2 analytically ! ! R7 R(2,28) 2.3767 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0934 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(3,22) 1.2509 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0969 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.1003 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.5338 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.534 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1004 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.1005 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0994 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0994 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5322 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0963 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0972 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0972 calculate D2E/DX2 analytically ! ! R23 R(22,23) 1.4297 calculate D2E/DX2 analytically ! ! R24 R(23,24) 1.3716 calculate D2E/DX2 analytically ! ! R25 R(24,25) 1.1188 calculate D2E/DX2 analytically ! ! R26 R(24,26) 1.1157 calculate D2E/DX2 analytically ! ! R27 R(24,27) 1.122 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 116.3458 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 103.9163 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 109.3721 calculate D2E/DX2 analytically ! ! A4 A(7,1,20) 110.0141 calculate D2E/DX2 analytically ! ! A5 A(7,1,21) 110.5927 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 105.9265 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.2223 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 114.6083 calculate D2E/DX2 analytically ! ! A9 A(1,2,28) 103.5019 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 115.7467 calculate D2E/DX2 analytically ! ! A11 A(3,2,28) 110.2426 calculate D2E/DX2 analytically ! ! A12 A(6,2,28) 91.3083 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.4507 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 113.5965 calculate D2E/DX2 analytically ! ! A15 A(2,3,22) 104.4111 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 110.6417 calculate D2E/DX2 analytically ! ! A17 A(4,3,22) 109.4568 calculate D2E/DX2 analytically ! ! A18 A(5,3,22) 103.4234 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 108.8945 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 109.1498 calculate D2E/DX2 analytically ! ! A21 A(1,7,10) 112.9658 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.4844 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 109.874 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.2632 calculate D2E/DX2 analytically ! ! A25 A(7,10,11) 113.4131 calculate D2E/DX2 analytically ! ! A26 A(7,10,18) 109.4956 calculate D2E/DX2 analytically ! ! A27 A(7,10,19) 109.2877 calculate D2E/DX2 analytically ! ! A28 A(11,10,18) 109.2146 calculate D2E/DX2 analytically ! ! A29 A(11,10,19) 109.1323 calculate D2E/DX2 analytically ! ! A30 A(18,10,19) 106.0322 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 109.1453 calculate D2E/DX2 analytically ! ! A32 A(10,11,13) 109.2033 calculate D2E/DX2 analytically ! ! A33 A(10,11,14) 113.2449 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 106.0756 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 109.4748 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 109.4454 calculate D2E/DX2 analytically ! ! A37 A(11,14,15) 111.4545 calculate D2E/DX2 analytically ! ! A38 A(11,14,16) 111.1371 calculate D2E/DX2 analytically ! ! A39 A(11,14,17) 111.1334 calculate D2E/DX2 analytically ! ! A40 A(15,14,16) 107.704 calculate D2E/DX2 analytically ! ! A41 A(15,14,17) 107.7014 calculate D2E/DX2 analytically ! ! A42 A(16,14,17) 107.5265 calculate D2E/DX2 analytically ! ! A43 A(22,23,24) 103.0804 calculate D2E/DX2 analytically ! ! A44 A(23,24,25) 114.5649 calculate D2E/DX2 analytically ! ! A45 A(23,24,26) 113.7727 calculate D2E/DX2 analytically ! ! A46 A(23,24,27) 113.4752 calculate D2E/DX2 analytically ! ! A47 A(25,24,26) 105.1284 calculate D2E/DX2 analytically ! ! A48 A(25,24,27) 104.498 calculate D2E/DX2 analytically ! ! A49 A(26,24,27) 104.3394 calculate D2E/DX2 analytically ! ! A50 L(3,22,23,7,-1) 175.2244 calculate D2E/DX2 analytically ! ! A51 L(3,22,23,7,-2) 181.8151 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -172.459 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) -31.8428 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,28) 65.9622 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) -51.3829 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,6) 89.2333 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,28) -172.9617 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) 61.3719 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,6) -158.0119 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,28) -60.2069 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -60.8852 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 54.9852 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) 176.7513 calculate D2E/DX2 analytically ! ! D13 D(20,1,7,8) -178.6612 calculate D2E/DX2 analytically ! ! D14 D(20,1,7,9) -62.7908 calculate D2E/DX2 analytically ! ! D15 D(20,1,7,10) 58.9754 calculate D2E/DX2 analytically ! ! D16 D(21,1,7,8) 64.6699 calculate D2E/DX2 analytically ! ! D17 D(21,1,7,9) -179.4597 calculate D2E/DX2 analytically ! ! D18 D(21,1,7,10) -57.6936 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 179.3864 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,5) -52.2096 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,22) 59.7406 calculate D2E/DX2 analytically ! ! D22 D(6,2,3,4) 39.213 calculate D2E/DX2 analytically ! ! D23 D(6,2,3,5) 167.617 calculate D2E/DX2 analytically ! ! D24 D(6,2,3,22) -80.4328 calculate D2E/DX2 analytically ! ! D25 D(28,2,3,4) -62.6086 calculate D2E/DX2 analytically ! ! D26 D(28,2,3,5) 65.7954 calculate D2E/DX2 analytically ! ! D27 D(28,2,3,22) 177.7456 calculate D2E/DX2 analytically ! ! D28 D(2,3,23,24) 54.2836 calculate D2E/DX2 analytically ! ! D29 D(4,3,23,24) -68.6772 calculate D2E/DX2 analytically ! ! D30 D(5,3,23,24) 172.3684 calculate D2E/DX2 analytically ! ! D31 D(1,7,10,11) 179.777 calculate D2E/DX2 analytically ! ! D32 D(1,7,10,18) -57.964 calculate D2E/DX2 analytically ! ! D33 D(1,7,10,19) 57.7763 calculate D2E/DX2 analytically ! ! D34 D(8,7,10,11) 57.9631 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,18) -179.7779 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,19) -64.0376 calculate D2E/DX2 analytically ! ! D37 D(9,7,10,11) -58.5208 calculate D2E/DX2 analytically ! ! D38 D(9,7,10,18) 63.7383 calculate D2E/DX2 analytically ! ! D39 D(9,7,10,19) 179.4785 calculate D2E/DX2 analytically ! ! D40 D(7,10,11,12) -57.5724 calculate D2E/DX2 analytically ! ! D41 D(7,10,11,13) 57.9782 calculate D2E/DX2 analytically ! ! D42 D(7,10,11,14) -179.7949 calculate D2E/DX2 analytically ! ! D43 D(18,10,11,12) -179.9873 calculate D2E/DX2 analytically ! ! D44 D(18,10,11,13) -64.4367 calculate D2E/DX2 analytically ! ! D45 D(18,10,11,14) 57.7902 calculate D2E/DX2 analytically ! ! D46 D(19,10,11,12) 64.5148 calculate D2E/DX2 analytically ! ! D47 D(19,10,11,13) -179.9346 calculate D2E/DX2 analytically ! ! D48 D(19,10,11,14) -57.7077 calculate D2E/DX2 analytically ! ! D49 D(10,11,14,15) 179.951 calculate D2E/DX2 analytically ! ! D50 D(10,11,14,16) -59.9005 calculate D2E/DX2 analytically ! ! D51 D(10,11,14,17) 59.8082 calculate D2E/DX2 analytically ! ! D52 D(12,11,14,15) 57.9123 calculate D2E/DX2 analytically ! ! D53 D(12,11,14,16) 178.0609 calculate D2E/DX2 analytically ! ! D54 D(12,11,14,17) -62.2304 calculate D2E/DX2 analytically ! ! D55 D(13,11,14,15) -57.9571 calculate D2E/DX2 analytically ! ! D56 D(13,11,14,16) 62.1914 calculate D2E/DX2 analytically ! ! D57 D(13,11,14,17) -178.0999 calculate D2E/DX2 analytically ! ! D58 D(22,23,24,25) 106.9922 calculate D2E/DX2 analytically ! ! D59 D(22,23,24,26) -132.0169 calculate D2E/DX2 analytically ! ! D60 D(22,23,24,27) -12.916 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 0.025743 -0.095612 0.040659 2 6 0 0.039411 -0.084810 1.550777 3 6 0 1.325771 0.004741 2.198670 4 1 0 1.282221 0.019695 3.291120 5 1 0 2.045544 -0.745527 1.850801 6 1 0 -0.760611 0.493968 2.006822 7 6 0 -1.349202 -0.010739 -0.626891 8 1 0 -1.946986 -0.877828 -0.320399 9 1 0 -1.877019 0.879827 -0.254192 10 6 0 -1.268587 0.052331 -2.157231 11 6 0 -2.641387 0.132166 -2.837181 12 1 0 -3.243930 -0.736683 -2.536121 13 1 0 -3.177532 1.017586 -2.466625 14 6 0 -2.556555 0.189965 -4.365982 15 1 0 -3.552380 0.245476 -4.821017 16 1 0 -1.988658 1.068171 -4.697813 17 1 0 -2.055042 -0.699159 -4.768249 18 1 0 -0.664552 0.921675 -2.457643 19 1 0 -0.732515 -0.833601 -2.529819 20 1 0 0.634826 0.781521 -0.236480 21 1 0 0.577688 -0.972438 -0.322230 22 1 0 1.807760 1.082759 1.786102 23 8 0 2.303628 2.290362 1.203034 24 6 0 1.316525 3.199695 1.485739 25 1 0 1.581448 3.941933 2.279902 26 1 0 1.004310 3.812342 0.607066 27 1 0 0.364994 2.728296 1.848016 28 35 0 -1.032821 -2.125315 2.130030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510218 0.000000 3 C 2.521340 1.443089 0.000000 4 H 3.486765 2.141096 1.093420 0.000000 5 H 2.789014 2.133338 1.096353 1.800763 0.000000 6 H 2.198125 1.087657 2.151544 2.459171 3.071677 7 C 1.530784 2.583790 3.890953 4.719759 4.266518 8 H 2.152646 2.841822 4.223219 4.927108 4.546638 9 H 2.158454 2.803773 4.127975 4.825957 4.739122 10 C 2.554976 3.934335 5.070191 6.015997 5.261594 11 C 3.930322 5.146643 6.412050 7.277598 6.686916 12 H 4.212070 5.282803 6.621943 7.417203 6.871951 13 H 4.217423 5.263413 6.562818 7.350974 7.002090 14 C 5.115496 6.467038 7.628986 8.567170 7.791204 15 H 6.046090 7.321872 8.551627 9.446222 8.765386 16 H 5.278762 6.669880 7.725141 8.696034 7.902445 17 H 5.274423 6.685376 7.775818 8.752572 7.786449 18 H 2.784402 4.192374 5.146203 6.136104 5.356013 19 H 2.779738 4.219931 5.224746 6.218570 5.187986 20 H 1.103246 2.073484 2.647783 3.666533 2.945971 21 H 1.097795 2.141443 2.805253 3.812741 2.632139 22 H 2.758752 2.132053 1.250859 1.916083 1.844819 23 O 3.497534 3.299855 2.677977 3.249509 3.114937 24 C 3.822751 3.524659 3.273544 3.656908 4.028588 25 H 4.871981 4.373117 3.946321 4.061533 4.729883 26 H 4.068233 4.124247 4.139369 4.654627 4.837894 27 H 3.369879 2.847441 2.909261 3.203181 3.858977 28 Br 3.099311 2.376738 3.178806 3.362829 3.384985 6 7 8 9 10 6 H 0.000000 7 C 2.745471 0.000000 8 H 2.950469 1.096871 0.000000 9 H 2.550968 1.100274 1.760293 0.000000 10 C 4.218106 1.533760 2.167804 2.162521 0.000000 11 C 5.208895 2.564283 2.799370 2.795548 1.534042 12 H 5.321627 2.786064 2.571266 3.112676 2.160574 13 H 5.111498 2.790137 3.116588 2.570053 2.161368 14 C 6.628006 3.934309 4.228297 4.224275 2.560544 15 H 7.380725 4.744505 4.908631 4.905622 3.514081 16 H 6.840317 4.259737 4.790658 4.449012 2.829309 17 H 7.000050 4.257110 4.452749 4.785562 2.828545 18 H 4.485934 2.165593 3.074192 2.515358 1.100393 19 H 4.726980 2.162994 2.521594 3.069887 1.100486 20 H 2.657506 2.171743 3.070218 2.513831 2.800712 21 H 3.060372 2.174992 2.526447 3.075891 2.797519 22 H 2.644225 4.121248 4.730683 4.216821 5.106425 23 O 3.641795 4.689014 5.515976 4.646604 5.390815 24 C 3.450649 4.677199 5.526195 4.313684 5.464425 25 H 4.177113 5.715047 6.514714 5.268692 6.552851 26 H 4.010720 4.655922 5.618544 4.200413 5.190865 27 H 2.506876 4.070128 4.801188 3.586466 5.086392 28 Br 2.636271 3.488860 2.897676 3.927858 4.814389 11 12 13 14 15 11 C 0.000000 12 H 1.099361 0.000000 13 H 1.099423 1.756900 0.000000 14 C 1.532243 2.163227 2.162897 0.000000 15 H 2.185944 2.506098 2.505958 1.096269 0.000000 16 H 2.182685 3.083200 2.528672 1.097208 1.771224 17 H 2.182642 2.529281 3.082965 1.097213 1.771198 18 H 2.162233 3.067492 2.514825 2.785109 3.792404 19 H 2.161243 2.513293 3.067408 2.783218 3.790202 20 H 4.233070 4.757946 4.423047 5.252393 6.232015 21 H 4.231734 4.422857 4.760284 5.246579 6.227348 22 H 6.486393 6.892863 6.553097 7.595556 8.549045 23 O 6.740499 7.343002 6.717847 7.684203 8.646593 24 C 6.615319 7.243493 6.370191 7.635566 8.497577 25 H 7.650569 8.268483 7.330022 8.681481 9.510154 26 H 6.220743 6.972862 5.894577 7.108627 7.934106 27 H 6.142417 6.652148 5.838848 7.320679 8.123190 28 Br 5.688312 5.346987 5.967148 7.062610 7.764398 16 17 18 19 20 16 H 0.000000 17 H 1.769979 0.000000 18 H 2.606354 3.146342 0.000000 19 H 3.145605 2.603406 1.758073 0.000000 20 H 5.183467 5.474005 2.577128 3.120520 0.000000 21 H 5.467718 5.174267 3.113007 2.570867 1.756983 22 H 7.513598 7.813834 4.914025 5.362146 2.357405 23 O 7.398477 7.974425 4.907540 5.736854 2.670899 24 C 7.328298 8.104375 4.966317 6.049029 3.046033 25 H 8.348214 9.189137 6.050686 7.161952 4.149274 26 H 6.680574 7.655540 4.531390 5.868679 3.167643 27 H 7.151473 7.834474 4.781479 5.749528 2.864937 28 Br 7.598120 7.117943 5.519648 4.844885 4.102575 21 22 23 24 25 21 H 0.000000 22 H 3.190920 0.000000 23 O 3.993890 1.429741 0.000000 24 C 4.606661 2.193844 1.371562 0.000000 25 H 5.650634 2.910315 2.099732 1.118837 0.000000 26 H 4.892823 3.079982 2.088020 1.115743 1.774335 27 H 4.295420 2.189338 2.089519 1.121995 1.771779 28 Br 3.152213 4.298713 5.611544 5.855790 6.608205 26 27 28 26 H 0.000000 27 H 1.767439 0.000000 28 Br 6.459497 5.058751 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -0.090151 0.443227 -0.514966 2 6 0 1.270953 0.207906 0.095589 3 6 0 2.403966 0.809250 -0.565602 4 1 0 3.364904 0.618836 -0.079900 5 1 0 2.459886 0.579879 -1.636233 6 1 0 1.290181 0.233245 1.182781 7 6 0 -1.292277 -0.049337 0.294710 8 1 0 -1.211526 -1.135392 0.425441 9 1 0 -1.253132 0.390213 1.302612 10 6 0 -2.636168 0.298852 -0.357317 11 6 0 -3.848121 -0.194900 0.443098 12 1 0 -3.774180 -1.283896 0.574305 13 1 0 -3.814128 0.236513 1.453770 14 6 0 -5.188407 0.150603 -0.214193 15 1 0 -6.033074 -0.215971 0.380758 16 1 0 -5.305705 1.235677 -0.326973 17 1 0 -5.265619 -0.295731 -1.213543 18 1 0 -2.708917 1.388897 -0.489132 19 1 0 -2.671979 -0.132696 -1.369025 20 1 0 -0.140396 1.538539 -0.637108 21 1 0 -0.111050 0.025654 -1.530028 22 1 0 2.161971 2.036284 -0.543764 23 8 0 1.763211 3.409265 -0.535302 24 6 0 1.520935 3.653959 0.792331 25 1 0 2.293457 4.286467 1.297246 26 1 0 0.550725 4.170233 0.984776 27 1 0 1.468762 2.722837 1.416161 28 35 0 1.478564 -2.159745 0.092811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6178358 0.4353552 0.2676540 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 773.7556735833 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.50D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/524305/Gau-20685.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= 14283372. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 485. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1445 508. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 485. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1367 461. Error on total polarization charges = 0.01250 SCF Done: E(RB3LYP) = -2962.69845662 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 NBasis= 201 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 201 NOA= 55 NOB= 55 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.19700963D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 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= 32.6130, EpsInf= 1.7657) 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=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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=218439537. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.23D-15 1.15D-09 XBig12= 2.94D+02 1.36D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.23D-15 1.15D-09 XBig12= 3.14D+01 1.35D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 8.19D-01 1.33D-01. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.92D-03 4.34D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.77D-06 1.17D-04. 42 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 1.27D-09 2.78D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 8.08D-13 7.07D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 5.56D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 466 with 87 vectors. Isotropic polarizability for W= 0.000000 174.08 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83333 -61.79544 -56.31487 -56.31303 -56.31296 Alpha occ. eigenvalues -- -19.03115 -10.22605 -10.18041 -10.17521 -10.17308 Alpha occ. eigenvalues -- -10.17063 -10.16886 -10.16760 -10.14228 -8.50574 Alpha occ. eigenvalues -- -6.45503 -6.44920 -6.44914 -2.57144 -2.56987 Alpha occ. eigenvalues -- -2.56983 -2.56519 -2.56519 -0.89140 -0.80459 Alpha occ. eigenvalues -- -0.77532 -0.72513 -0.67602 -0.66384 -0.60207 Alpha occ. eigenvalues -- -0.59627 -0.56810 -0.55202 -0.46899 -0.44062 Alpha occ. eigenvalues -- -0.43247 -0.42185 -0.41227 -0.39611 -0.38131 Alpha occ. eigenvalues -- -0.37439 -0.37359 -0.35255 -0.35185 -0.33615 Alpha occ. eigenvalues -- -0.33148 -0.31886 -0.31556 -0.30591 -0.30456 Alpha occ. eigenvalues -- -0.26124 -0.23499 -0.23371 -0.17470 -0.16536 Alpha virt. eigenvalues -- -0.01874 0.09782 0.10762 0.12438 0.13422 Alpha virt. eigenvalues -- 0.13689 0.15466 0.15652 0.17621 0.17922 Alpha virt. eigenvalues -- 0.18527 0.18866 0.19901 0.20191 0.20436 Alpha virt. eigenvalues -- 0.21000 0.21324 0.22727 0.23292 0.24171 Alpha virt. eigenvalues -- 0.24793 0.27064 0.29298 0.29776 0.30830 Alpha virt. eigenvalues -- 0.31729 0.35258 0.45530 0.46069 0.48973 Alpha virt. eigenvalues -- 0.50061 0.50411 0.51862 0.52673 0.54188 Alpha virt. eigenvalues -- 0.54506 0.54874 0.55845 0.56504 0.58757 Alpha virt. eigenvalues -- 0.60265 0.60599 0.61015 0.62548 0.64244 Alpha virt. eigenvalues -- 0.66713 0.68570 0.70555 0.73647 0.74920 Alpha virt. eigenvalues -- 0.76213 0.77285 0.80087 0.81483 0.82431 Alpha virt. eigenvalues -- 0.84865 0.85545 0.86828 0.87674 0.87978 Alpha virt. eigenvalues -- 0.88961 0.89559 0.90958 0.91767 0.92788 Alpha virt. eigenvalues -- 0.93425 0.94731 0.95548 0.95723 0.96338 Alpha virt. eigenvalues -- 0.97554 0.98179 0.99053 1.00265 1.01444 Alpha virt. eigenvalues -- 1.04404 1.08561 1.09720 1.13145 1.16898 Alpha virt. eigenvalues -- 1.19834 1.29184 1.36161 1.40480 1.42937 Alpha virt. eigenvalues -- 1.47023 1.47715 1.50150 1.53810 1.55229 Alpha virt. eigenvalues -- 1.57306 1.58989 1.59626 1.66668 1.68464 Alpha virt. eigenvalues -- 1.73547 1.74333 1.83409 1.85847 1.86288 Alpha virt. eigenvalues -- 1.88393 1.90406 1.92644 1.94622 1.96118 Alpha virt. eigenvalues -- 1.97823 1.99042 2.00738 2.04006 2.06360 Alpha virt. eigenvalues -- 2.10951 2.11773 2.17141 2.18725 2.20377 Alpha virt. eigenvalues -- 2.21598 2.22800 2.26245 2.27399 2.32135 Alpha virt. eigenvalues -- 2.35085 2.38339 2.41340 2.43764 2.47303 Alpha virt. eigenvalues -- 2.50896 2.51453 2.52604 2.58267 2.65235 Alpha virt. eigenvalues -- 2.66591 2.72525 2.82596 2.86492 2.88479 Alpha virt. eigenvalues -- 3.93342 4.12931 4.20849 4.25853 4.29466 Alpha virt. eigenvalues -- 4.36212 4.41487 4.49241 4.59796 8.69025 Alpha virt. eigenvalues -- 73.14412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096230 0.375280 -0.051098 0.004731 -0.006400 -0.048840 2 C 0.375280 4.924143 0.423979 -0.026243 -0.034093 0.370406 3 C -0.051098 0.423979 5.418868 0.356989 0.365211 -0.044508 4 H 0.004731 -0.026243 0.356989 0.588406 -0.036425 -0.005854 5 H -0.006400 -0.034093 0.365211 -0.036425 0.585859 0.005504 6 H -0.048840 0.370406 -0.044508 -0.005854 0.005504 0.568783 7 C 0.366315 -0.030789 0.003841 -0.000136 0.000044 -0.003776 8 H -0.038498 -0.004308 0.000085 0.000002 0.000008 0.000115 9 H -0.041041 -0.003685 0.000145 -0.000004 0.000004 0.004861 10 C -0.035889 0.003253 -0.000114 0.000001 -0.000000 0.000038 11 C 0.003125 -0.000097 0.000001 -0.000000 0.000000 -0.000001 12 H 0.000036 0.000002 0.000000 0.000000 0.000000 0.000001 13 H 0.000039 0.000002 0.000000 0.000000 -0.000000 -0.000001 14 C -0.000113 0.000001 -0.000000 0.000000 0.000000 0.000000 15 H 0.000001 -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 0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 18 H -0.002123 0.000006 -0.000006 0.000000 0.000001 0.000011 19 H -0.003435 0.000072 0.000001 0.000000 -0.000001 0.000008 20 H 0.329585 -0.044425 -0.003789 0.000374 0.000269 -0.000930 21 H 0.363322 -0.036333 -0.002456 -0.000176 0.003782 0.005320 22 H -0.001537 -0.018569 0.180229 -0.011316 -0.016726 -0.001859 23 O -0.005967 -0.006794 -0.101147 0.000550 0.000090 -0.000532 24 C -0.000603 -0.000746 0.005796 -0.000067 0.000175 -0.000320 25 H -0.000089 -0.000080 -0.000649 0.000194 -0.000018 -0.000114 26 H 0.000821 -0.000365 -0.001292 -0.000017 -0.000008 -0.000007 27 H 0.000134 0.006297 0.015094 -0.000548 0.000156 0.005753 28 Br -0.032833 0.115524 -0.037209 -0.000607 -0.002501 -0.026837 7 8 9 10 11 12 1 C 0.366315 -0.038498 -0.041041 -0.035889 0.003125 0.000036 2 C -0.030789 -0.004308 -0.003685 0.003253 -0.000097 0.000002 3 C 0.003841 0.000085 0.000145 -0.000114 0.000001 0.000000 4 H -0.000136 0.000002 -0.000004 0.000001 -0.000000 0.000000 5 H 0.000044 0.000008 0.000004 -0.000000 0.000000 0.000000 6 H -0.003776 0.000115 0.004861 0.000038 -0.000001 0.000001 7 C 5.014195 0.367340 0.370654 0.374780 -0.035532 -0.003047 8 H 0.367340 0.586925 -0.037974 -0.036406 -0.003300 0.005008 9 H 0.370654 -0.037974 0.615897 -0.038884 -0.003531 -0.000490 10 C 0.374780 -0.036406 -0.038884 4.985587 0.386551 -0.040269 11 C -0.035532 -0.003300 -0.003531 0.386551 4.954141 0.376538 12 H -0.003047 0.005008 -0.000490 -0.040269 0.376538 0.610946 13 H -0.003503 -0.000463 0.005052 -0.040032 0.376688 -0.040094 14 C 0.003492 0.000027 0.000029 -0.042119 0.370489 -0.038507 15 H -0.000126 0.000001 0.000002 0.004067 -0.027127 -0.002684 16 H 0.000032 0.000006 0.000003 -0.004409 -0.034526 0.005232 17 H 0.000033 0.000002 0.000006 -0.004465 -0.034542 -0.004482 18 H -0.039329 0.005542 -0.005554 0.371539 -0.040382 0.005994 19 H -0.040091 -0.005088 0.005907 0.373021 -0.040383 -0.005557 20 H -0.032065 0.005005 -0.004637 -0.002943 0.000052 0.000005 21 H -0.036632 -0.004851 0.005588 -0.003622 0.000017 0.000005 22 H 0.000009 -0.000011 -0.000017 -0.000002 0.000000 -0.000000 23 O 0.000082 -0.000001 -0.000011 0.000001 0.000000 0.000000 24 C -0.000000 0.000000 0.000002 -0.000003 0.000000 -0.000000 25 H 0.000003 -0.000000 -0.000002 0.000000 0.000000 -0.000000 26 H -0.000039 0.000001 -0.000008 -0.000003 -0.000000 0.000000 27 H -0.000178 -0.000001 0.000417 -0.000000 -0.000000 0.000000 28 Br -0.012832 0.017098 0.000311 0.000231 0.000005 -0.000020 13 14 15 16 17 18 1 C 0.000039 -0.000113 0.000001 0.000000 0.000001 -0.002123 2 C 0.000002 0.000001 -0.000000 0.000000 0.000000 0.000006 3 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000006 4 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 5 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000001 6 H -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000011 7 C -0.003503 0.003492 -0.000126 0.000032 0.000033 -0.039329 8 H -0.000463 0.000027 0.000001 0.000006 0.000002 0.005542 9 H 0.005052 0.000029 0.000002 0.000003 0.000006 -0.005554 10 C -0.040032 -0.042119 0.004067 -0.004409 -0.004465 0.371539 11 C 0.376688 0.370489 -0.027127 -0.034526 -0.034542 -0.040382 12 H -0.040094 -0.038507 -0.002684 0.005232 -0.004482 0.005994 13 H 0.611539 -0.038621 -0.002673 -0.004502 0.005240 -0.005509 14 C -0.038621 5.073357 0.371352 0.377322 0.377360 -0.002866 15 H -0.002673 0.371352 0.577865 -0.031282 -0.031270 -0.000034 16 H -0.004502 0.377322 -0.031282 0.577766 -0.032764 0.004822 17 H 0.005240 0.377360 -0.031270 -0.032764 0.577750 -0.000386 18 H -0.005509 -0.002866 -0.000034 0.004822 -0.000386 0.618011 19 H 0.005960 -0.002937 -0.000032 -0.000391 0.004862 -0.041173 20 H 0.000003 -0.000000 0.000000 -0.000001 0.000000 0.004084 21 H 0.000006 0.000001 0.000000 0.000000 -0.000001 -0.000416 22 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000001 23 O -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000007 24 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 25 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 26 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000023 27 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000002 28 Br 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 -0.000012 19 20 21 22 23 24 1 C -0.003435 0.329585 0.363322 -0.001537 -0.005967 -0.000603 2 C 0.000072 -0.044425 -0.036333 -0.018569 -0.006794 -0.000746 3 C 0.000001 -0.003789 -0.002456 0.180229 -0.101147 0.005796 4 H 0.000000 0.000374 -0.000176 -0.011316 0.000550 -0.000067 5 H -0.000001 0.000269 0.003782 -0.016726 0.000090 0.000175 6 H 0.000008 -0.000930 0.005320 -0.001859 -0.000532 -0.000320 7 C -0.040091 -0.032065 -0.036632 0.000009 0.000082 -0.000000 8 H -0.005088 0.005005 -0.004851 -0.000011 -0.000001 0.000000 9 H 0.005907 -0.004637 0.005588 -0.000017 -0.000011 0.000002 10 C 0.373021 -0.002943 -0.003622 -0.000002 0.000001 -0.000003 11 C -0.040383 0.000052 0.000017 0.000000 0.000000 0.000000 12 H -0.005557 0.000005 0.000005 -0.000000 0.000000 -0.000000 13 H 0.005960 0.000003 0.000006 0.000000 -0.000000 -0.000000 14 C -0.002937 -0.000000 0.000001 0.000000 -0.000000 -0.000000 15 H -0.000032 0.000000 0.000000 0.000000 -0.000000 -0.000000 16 H -0.000391 -0.000001 0.000000 -0.000000 0.000000 0.000000 17 H 0.004862 0.000000 -0.000001 0.000000 0.000000 -0.000000 18 H -0.041173 0.004084 -0.000416 -0.000001 -0.000007 -0.000004 19 H 0.616659 -0.000393 0.004887 0.000000 -0.000000 -0.000000 20 H -0.000393 0.594978 -0.032241 -0.000113 0.024381 0.001084 21 H 0.004887 -0.032241 0.588867 -0.000230 -0.000100 -0.000003 22 H 0.000000 -0.000113 -0.000230 0.478836 0.140186 -0.028186 23 O -0.000000 0.024381 -0.000100 0.140186 8.512823 0.297286 24 C -0.000000 0.001084 -0.000003 -0.028186 0.297286 4.838196 25 H 0.000000 0.000501 -0.000001 0.001507 -0.051104 0.348205 26 H -0.000000 -0.001815 -0.000006 0.005797 -0.049229 0.356789 27 H 0.000000 -0.003112 0.000100 -0.023011 -0.057468 0.329013 28 Br 0.000057 0.003001 -0.001065 0.001182 -0.000056 0.000005 25 26 27 28 1 C -0.000089 0.000821 0.000134 -0.032833 2 C -0.000080 -0.000365 0.006297 0.115524 3 C -0.000649 -0.001292 0.015094 -0.037209 4 H 0.000194 -0.000017 -0.000548 -0.000607 5 H -0.000018 -0.000008 0.000156 -0.002501 6 H -0.000114 -0.000007 0.005753 -0.026837 7 C 0.000003 -0.000039 -0.000178 -0.012832 8 H -0.000000 0.000001 -0.000001 0.017098 9 H -0.000002 -0.000008 0.000417 0.000311 10 C 0.000000 -0.000003 -0.000000 0.000231 11 C 0.000000 -0.000000 -0.000000 0.000005 12 H -0.000000 0.000000 0.000000 -0.000020 13 H 0.000000 0.000000 -0.000000 0.000001 14 C -0.000000 0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 16 H 0.000000 -0.000000 0.000000 -0.000000 17 H 0.000000 0.000000 -0.000000 -0.000000 18 H -0.000000 0.000023 -0.000002 -0.000012 19 H 0.000000 -0.000000 0.000000 0.000057 20 H 0.000501 -0.001815 -0.003112 0.003001 21 H -0.000001 -0.000006 0.000100 -0.001065 22 H 0.001507 0.005797 -0.023011 0.001182 23 O -0.051104 -0.049229 -0.057468 -0.000056 24 C 0.348205 0.356789 0.329013 0.000005 25 H 0.786587 -0.074246 -0.063908 -0.000001 26 H -0.074246 0.760849 -0.060753 -0.000002 27 H -0.063908 -0.060753 0.799622 0.000194 28 Br -0.000001 -0.000002 0.000194 35.532264 Mulliken charges: 1 1 C -0.271153 2 C -0.012438 3 C -0.527971 4 H 0.130144 5 H 0.135068 6 H 0.172777 7 C -0.262749 8 H 0.143733 9 H 0.126962 10 C -0.249909 11 C -0.248188 12 H 0.131383 13 H 0.130868 14 C -0.448266 15 H 0.141938 16 H 0.142692 17 H 0.142656 18 H 0.127772 19 H 0.128046 20 H 0.163144 21 H 0.146238 22 H 0.293833 23 O -0.702985 24 C -0.146619 25 H 0.053214 26 H 0.063511 27 H 0.052201 28 Br -0.555900 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038229 2 C 0.160339 3 C 0.031074 7 C 0.007946 10 C 0.005908 11 C 0.014063 14 C -0.020980 23 O -0.702985 24 C 0.022307 28 Br -0.555900 APT charges: 1 1 C -0.015915 2 C 1.373864 3 C -0.786100 4 H 0.030456 5 H 0.065284 6 H -0.086976 7 C 0.133576 8 H -0.020480 9 H -0.072217 10 C 0.166278 11 C 0.178897 12 H -0.075646 13 H -0.076581 14 C 0.115026 15 H -0.058172 16 H -0.043531 17 H -0.043629 18 H -0.077660 19 H -0.076867 20 H 0.004731 21 H -0.037017 22 H 0.867856 23 O -1.428160 24 C 0.915059 25 H -0.277133 26 H -0.245595 27 H -0.180342 28 Br -1.249004 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048201 2 C 1.286888 3 C 0.177495 7 C 0.040879 10 C 0.011751 11 C 0.026670 14 C -0.030306 23 O -1.428160 24 C 0.211989 28 Br -1.249004 Electronic spatial extent (au): = 4031.1576 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.5816 Y= -3.7468 Z= 1.4482 Tot= 9.4752 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.3296 YY= -130.3946 ZZ= -82.4052 XY= -8.4778 XZ= 2.7169 YZ= 6.1938 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0469 YY= -27.0182 ZZ= 20.9712 XY= -8.4778 XZ= 2.7169 YZ= 6.1938 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.9233 YYY= -162.7362 ZZZ= -1.2222 XYY= -71.4787 XXY= -39.4345 XXZ= 7.3365 XZZ= 10.9171 YZZ= -25.7052 YYZ= 16.5817 XYZ= 9.4723 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3210.2494 YYYY= -2328.6842 ZZZZ= -242.8153 XXXY= -117.3463 XXXZ= -3.2242 YYYX= -282.6363 YYYZ= 45.7797 ZZZX= -1.4070 ZZZY= -14.5700 XXYY= -967.2724 XXZZ= -563.6965 YYZZ= -372.0254 XXYZ= 14.6009 YYXZ= 30.2913 ZZXY= -37.1004 N-N= 7.737556735833D+02 E-N=-8.606137813593D+03 KE= 2.943171908418D+03 Exact polarizability: 148.263 7.073 247.026 -1.926 -0.789 126.957 Approx polarizability: 148.014 10.432 288.373 -4.078 -13.240 147.468 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 --- -625.3783 -15.1314 -2.6702 -0.0118 -0.0076 -0.0019 Low frequencies --- 4.8399 32.7013 48.7592 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 100.5128862 574.6517783 37.5505698 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 -- -625.3779 32.6446 48.7125 Red. masses -- 1.8692 3.8740 1.9172 Frc consts -- 0.4307 0.0024 0.0027 IR Inten -- 5665.9666 1.9102 0.1681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.02 0.07 0.03 -0.03 -0.02 -0.02 2 6 0.04 0.17 -0.02 -0.01 0.03 -0.01 -0.03 -0.00 -0.02 3 6 -0.05 0.08 0.02 -0.01 -0.00 -0.04 -0.04 0.01 -0.04 4 1 -0.02 0.23 0.01 -0.01 -0.03 -0.07 -0.03 0.02 -0.04 5 1 -0.07 0.29 -0.02 -0.05 -0.01 -0.04 -0.04 0.00 -0.04 6 1 0.04 0.01 -0.02 0.02 0.05 -0.01 -0.02 0.02 -0.02 7 6 0.01 -0.00 0.00 -0.01 0.04 0.03 -0.03 -0.10 -0.06 8 1 0.01 -0.00 0.00 0.03 0.05 0.06 -0.06 -0.12 -0.22 9 1 0.00 0.00 0.00 -0.04 0.07 0.02 0.00 -0.25 -0.00 10 6 0.00 -0.00 0.00 -0.02 -0.04 0.01 -0.03 0.03 0.01 11 6 -0.00 -0.00 0.00 -0.00 -0.12 -0.01 -0.03 -0.11 -0.08 12 1 -0.00 -0.00 0.00 0.09 -0.11 0.02 -0.07 -0.15 -0.34 13 1 -0.00 -0.00 0.00 -0.07 -0.10 -0.02 0.01 -0.36 0.03 14 6 -0.00 -0.00 0.00 -0.02 -0.26 -0.05 -0.03 0.11 0.04 15 1 -0.00 0.00 -0.00 0.00 -0.32 -0.06 -0.03 -0.02 -0.03 16 1 0.00 0.00 -0.00 -0.11 -0.27 -0.09 0.00 0.14 0.33 17 1 0.00 -0.00 0.00 0.05 -0.30 -0.04 -0.07 0.37 -0.07 18 1 0.00 -0.00 0.00 -0.09 -0.05 0.00 -0.02 0.06 0.23 19 1 0.00 -0.00 0.00 0.02 -0.05 0.01 -0.04 0.23 -0.07 20 1 -0.14 -0.01 -0.06 -0.02 0.07 0.06 -0.06 -0.01 0.05 21 1 0.01 -0.04 0.01 -0.04 0.10 0.02 -0.01 0.05 -0.05 22 1 -0.32 0.79 0.00 0.04 0.01 -0.03 -0.05 0.01 -0.04 23 8 0.05 -0.14 -0.01 0.14 0.03 0.00 -0.04 0.00 -0.01 24 6 -0.00 0.00 0.04 0.29 0.05 0.03 0.11 0.02 0.02 25 1 0.01 0.01 -0.08 0.39 -0.02 -0.04 0.18 0.02 -0.08 26 1 0.02 0.02 -0.14 0.35 0.13 0.12 0.14 0.04 0.12 27 1 -0.02 0.05 0.01 0.27 0.05 0.03 0.17 0.03 0.03 28 35 -0.00 -0.03 0.00 -0.07 0.04 0.00 0.02 0.01 0.03 4 5 6 A A A Frequencies -- 62.1550 75.8442 79.6370 Red. masses -- 2.5038 3.4191 3.7119 Frc consts -- 0.0057 0.0116 0.0139 IR Inten -- 1.5580 2.5797 20.5355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.08 -0.03 -0.04 0.13 -0.03 -0.07 -0.09 2 6 -0.03 -0.00 -0.08 -0.03 -0.04 0.12 -0.07 -0.02 0.01 3 6 -0.06 0.01 -0.10 -0.04 0.01 0.15 -0.01 0.00 0.12 4 1 -0.04 0.03 -0.12 -0.04 0.03 0.17 -0.06 -0.02 0.20 5 1 -0.08 0.02 -0.11 -0.01 0.00 0.15 0.09 0.01 0.12 6 1 -0.02 0.03 -0.08 -0.03 -0.09 0.13 -0.17 -0.02 0.01 7 6 -0.03 -0.02 -0.04 -0.05 -0.07 0.10 -0.05 -0.08 -0.12 8 1 -0.02 -0.01 0.04 -0.04 -0.07 0.09 -0.02 -0.08 -0.11 9 1 -0.04 0.06 -0.08 -0.08 -0.07 0.10 -0.06 -0.07 -0.12 10 6 -0.04 -0.09 -0.08 -0.02 -0.06 0.04 -0.07 -0.12 -0.11 11 6 -0.04 0.12 0.05 -0.08 0.06 0.02 -0.03 -0.01 0.03 12 1 -0.08 0.15 0.28 -0.14 0.07 0.12 -0.07 -0.01 0.08 13 1 -0.01 0.34 -0.05 -0.12 0.15 -0.02 0.10 0.04 0.00 14 6 -0.04 0.03 -0.01 -0.02 0.06 -0.10 -0.07 0.03 0.15 15 1 -0.04 0.20 0.09 -0.08 0.17 -0.12 -0.03 0.11 0.26 16 1 0.01 0.01 -0.25 0.04 0.05 -0.23 -0.02 0.03 0.11 17 1 -0.08 -0.20 0.10 0.02 -0.04 -0.06 -0.21 -0.02 0.18 18 1 0.01 -0.11 -0.27 0.04 -0.07 -0.04 -0.05 -0.13 -0.21 19 1 -0.08 -0.27 0.00 0.00 -0.13 0.06 -0.13 -0.22 -0.06 20 1 -0.05 -0.05 -0.11 -0.04 -0.04 0.16 -0.07 -0.07 -0.13 21 1 -0.05 -0.09 -0.06 -0.02 -0.01 0.12 0.04 -0.10 -0.08 22 1 -0.08 0.01 -0.06 -0.07 0.01 0.09 0.06 0.01 0.11 23 8 -0.09 0.00 0.06 -0.07 -0.00 -0.06 0.27 0.08 0.04 24 6 0.12 -0.07 0.11 0.12 0.21 -0.07 -0.03 0.10 -0.03 25 1 0.22 -0.12 0.03 0.21 0.26 -0.27 -0.08 0.01 0.18 26 1 0.17 -0.04 0.29 0.16 0.29 -0.02 -0.01 0.22 -0.26 27 1 0.19 -0.10 0.07 0.16 0.31 0.08 -0.30 0.11 -0.04 28 35 0.04 0.01 0.03 0.04 -0.03 -0.05 0.01 0.01 -0.00 7 8 9 A A A Frequencies -- 98.3177 124.3614 145.2438 Red. masses -- 3.6544 3.0605 1.8994 Frc consts -- 0.0208 0.0279 0.0236 IR Inten -- 9.7050 0.8471 1.1045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.09 -0.02 0.01 -0.09 -0.00 0.01 -0.03 2 6 -0.04 0.01 -0.01 -0.05 -0.02 -0.02 -0.01 0.01 -0.01 3 6 -0.10 -0.01 -0.14 -0.01 -0.02 0.06 -0.01 0.01 -0.01 4 1 -0.05 -0.06 -0.26 -0.04 -0.03 0.12 -0.01 0.01 -0.02 5 1 -0.24 -0.02 -0.15 0.07 -0.01 0.06 -0.02 0.03 -0.02 6 1 0.07 0.01 -0.01 -0.12 -0.04 -0.02 -0.01 -0.01 -0.01 7 6 -0.07 -0.00 0.14 -0.05 0.07 -0.10 -0.01 0.18 0.07 8 1 -0.08 -0.00 0.14 -0.16 0.05 -0.21 0.02 0.22 0.34 9 1 -0.05 0.01 0.14 0.05 -0.04 -0.05 -0.04 0.43 -0.04 10 6 -0.05 0.03 0.12 -0.07 0.26 0.03 -0.01 -0.02 -0.04 11 6 -0.12 0.01 0.00 -0.02 0.10 0.03 0.00 -0.07 -0.05 12 1 -0.14 0.00 -0.03 0.16 0.12 0.05 -0.02 -0.08 -0.15 13 1 -0.23 -0.02 0.02 -0.09 0.13 0.02 0.04 -0.16 -0.01 14 6 -0.05 0.03 -0.14 -0.08 -0.15 0.01 -0.01 0.03 0.03 15 1 -0.12 0.02 -0.25 -0.01 -0.27 0.04 0.00 -0.08 -0.01 16 1 -0.03 0.04 -0.12 -0.27 -0.18 -0.05 -0.03 0.05 0.23 17 1 0.07 0.06 -0.17 -0.01 -0.23 0.04 -0.03 0.21 -0.04 18 1 -0.04 0.04 0.18 -0.05 0.28 0.25 -0.11 -0.05 -0.17 19 1 -0.00 0.09 0.10 -0.14 0.45 -0.04 0.08 -0.14 0.00 20 1 -0.12 -0.02 0.07 0.04 0.01 -0.11 0.06 -0.01 -0.18 21 1 -0.15 -0.03 0.10 -0.01 -0.01 -0.08 -0.04 -0.14 0.03 22 1 0.01 -0.01 -0.10 -0.00 -0.04 0.05 -0.00 -0.02 0.01 23 8 0.20 0.06 -0.00 -0.01 0.00 0.01 -0.04 0.06 0.01 24 6 -0.05 -0.11 -0.02 0.01 0.05 0.00 0.01 0.05 0.02 25 1 -0.11 -0.24 0.23 0.06 0.01 -0.01 0.18 -0.20 0.07 26 1 -0.06 -0.07 -0.15 0.05 0.14 -0.01 0.16 0.33 0.02 27 1 -0.25 -0.19 -0.16 -0.06 0.07 0.03 -0.28 0.04 -0.03 28 35 0.07 0.00 -0.00 0.05 -0.05 0.01 0.02 -0.05 0.00 10 11 12 A A A Frequencies -- 148.2742 159.8319 180.6030 Red. masses -- 3.8287 1.2495 2.7016 Frc consts -- 0.0496 0.0188 0.0519 IR Inten -- 14.4167 5.6810 1.4985 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 -0.01 0.02 -0.00 0.00 0.22 0.13 2 6 0.05 0.01 -0.09 -0.01 0.00 -0.02 0.00 0.11 0.08 3 6 -0.02 0.08 -0.17 -0.01 0.01 -0.03 0.00 0.03 0.00 4 1 0.03 0.07 -0.28 -0.00 -0.02 -0.06 0.02 0.01 -0.03 5 1 -0.13 0.16 -0.19 -0.04 0.03 -0.04 -0.05 -0.05 0.02 6 1 0.12 0.00 -0.09 0.01 -0.01 -0.02 0.07 0.02 0.08 7 6 0.07 -0.13 -0.02 -0.01 0.05 0.01 -0.03 -0.01 -0.06 8 1 0.06 -0.15 -0.18 0.00 0.06 0.07 0.05 -0.03 -0.24 9 1 0.12 -0.28 0.04 -0.03 0.11 -0.01 -0.15 -0.18 0.02 10 6 0.07 -0.01 0.06 -0.01 -0.01 -0.02 -0.02 -0.03 -0.10 11 6 0.05 0.03 0.04 -0.01 -0.01 -0.01 0.00 0.02 -0.03 12 1 0.04 0.03 0.10 -0.01 -0.01 -0.03 0.00 0.02 0.01 13 1 0.01 0.08 0.02 0.00 -0.03 -0.01 0.07 0.06 -0.05 14 6 0.10 0.00 -0.06 -0.02 0.00 0.01 -0.05 -0.00 0.05 15 1 0.05 0.09 -0.07 -0.01 -0.02 0.01 0.00 0.09 0.18 16 1 0.14 -0.01 -0.18 -0.03 0.01 0.05 -0.02 -0.01 -0.05 17 1 0.14 -0.10 -0.02 -0.03 0.04 -0.00 -0.17 -0.11 0.11 18 1 0.14 0.01 0.14 -0.04 -0.01 -0.06 -0.02 -0.03 -0.14 19 1 0.02 0.07 0.03 0.01 -0.04 -0.01 -0.02 -0.07 -0.08 20 1 -0.04 -0.02 0.07 0.01 0.02 -0.01 0.01 0.25 0.40 21 1 0.01 0.06 -0.05 -0.03 0.01 -0.00 0.05 0.49 0.01 22 1 -0.02 0.04 -0.02 0.01 -0.00 0.00 0.07 -0.03 -0.08 23 8 -0.00 0.19 0.06 0.04 0.04 0.02 -0.02 0.09 -0.06 24 6 -0.05 0.21 0.04 -0.00 0.05 0.01 0.01 -0.09 -0.03 25 1 0.02 0.05 0.13 -0.30 0.51 -0.12 0.05 -0.21 0.06 26 1 0.03 0.39 -0.02 -0.26 -0.44 0.05 0.04 -0.07 0.06 27 1 -0.29 0.21 0.03 0.54 0.09 0.11 -0.04 -0.18 -0.16 28 35 -0.05 -0.07 0.03 0.01 -0.03 0.01 0.02 -0.06 0.00 13 14 15 A A A Frequencies -- 215.9351 249.8717 277.8600 Red. masses -- 2.7127 1.1264 2.7185 Frc consts -- 0.0745 0.0414 0.1237 IR Inten -- 4.1074 0.0367 1.3896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.08 -0.00 -0.01 -0.01 -0.05 0.17 -0.12 2 6 -0.03 0.08 0.03 -0.00 -0.00 -0.01 -0.06 0.05 -0.12 3 6 -0.00 0.13 0.13 0.00 -0.00 0.01 0.09 -0.05 0.05 4 1 -0.06 0.28 0.31 -0.00 0.00 0.02 -0.02 -0.13 0.24 5 1 0.19 -0.01 0.17 0.02 -0.00 0.01 0.27 -0.06 0.06 6 1 -0.13 0.04 0.03 -0.01 0.00 -0.01 -0.16 0.03 -0.12 7 6 0.02 -0.03 0.01 0.00 0.03 0.02 0.03 0.04 -0.05 8 1 -0.00 -0.02 0.05 -0.01 0.03 0.04 0.17 0.05 -0.10 9 1 0.10 0.02 -0.02 0.02 0.06 0.01 0.11 0.00 -0.04 10 6 0.01 0.00 0.06 -0.00 0.03 0.03 -0.07 -0.09 0.12 11 6 0.00 -0.01 0.04 -0.00 -0.08 -0.04 -0.07 -0.07 0.13 12 1 -0.00 -0.01 0.03 -0.01 -0.09 -0.15 -0.15 -0.08 0.14 13 1 -0.03 -0.01 0.04 0.00 -0.18 0.01 -0.14 -0.05 0.12 14 6 0.05 0.01 -0.03 0.00 0.01 0.00 0.06 0.05 -0.08 15 1 0.00 -0.02 -0.11 -0.02 0.51 0.28 -0.10 0.12 -0.27 16 1 0.05 0.01 -0.00 0.30 0.00 -0.43 0.20 0.06 -0.07 17 1 0.13 0.05 -0.06 -0.27 -0.38 0.20 0.22 0.09 -0.11 18 1 0.02 0.01 0.10 -0.05 0.04 0.14 -0.15 -0.10 0.08 19 1 -0.01 0.04 0.05 0.03 0.14 -0.02 -0.14 -0.11 0.13 20 1 -0.08 -0.12 -0.27 0.01 -0.01 -0.06 -0.00 0.19 0.05 21 1 0.04 -0.28 -0.00 -0.01 -0.05 0.00 -0.10 0.32 -0.18 22 1 -0.04 0.07 -0.10 0.00 -0.00 0.00 0.12 -0.09 0.04 23 8 -0.01 0.19 -0.09 -0.00 -0.00 0.00 -0.01 -0.04 0.02 24 6 0.06 -0.13 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.00 25 1 0.02 -0.15 0.06 0.00 0.00 -0.00 -0.00 0.03 -0.02 26 1 0.00 -0.31 0.19 -0.00 -0.00 0.00 0.00 0.04 -0.02 27 1 0.23 -0.28 -0.23 0.01 0.00 0.00 -0.03 0.04 0.05 28 35 -0.02 -0.02 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.01 16 17 18 A A A Frequencies -- 324.1516 427.2493 446.0183 Red. masses -- 3.8759 2.3017 2.6544 Frc consts -- 0.2399 0.2475 0.3111 IR Inten -- 0.6265 2.9027 9.3402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.04 -0.01 0.12 -0.03 -0.00 -0.05 -0.01 -0.04 2 6 -0.22 -0.01 0.06 0.07 0.07 0.19 -0.09 0.28 0.06 3 6 -0.25 -0.06 0.03 -0.02 -0.03 -0.04 0.06 -0.15 -0.04 4 1 -0.22 -0.12 -0.06 0.11 -0.12 -0.34 -0.02 -0.32 0.03 5 1 -0.36 -0.08 0.03 -0.38 -0.05 -0.06 -0.00 -0.39 0.01 6 1 -0.26 -0.03 0.06 0.11 0.10 0.19 -0.11 0.37 0.06 7 6 -0.04 0.03 -0.03 -0.02 0.05 -0.14 0.04 -0.06 0.06 8 1 -0.04 0.03 -0.04 -0.04 0.05 -0.12 0.08 -0.06 0.03 9 1 -0.07 0.03 -0.03 -0.03 0.03 -0.13 0.08 -0.07 0.06 10 6 0.06 0.03 -0.06 -0.11 0.00 -0.00 0.08 -0.01 0.02 11 6 0.20 -0.01 0.03 -0.05 -0.06 0.11 0.01 0.04 -0.06 12 1 0.25 -0.01 0.01 -0.05 -0.06 0.10 -0.00 0.04 -0.04 13 1 0.25 -0.00 0.02 -0.05 -0.04 0.10 0.00 0.03 -0.06 14 6 0.26 0.00 0.01 0.04 0.01 -0.02 -0.05 -0.01 0.01 15 1 0.20 0.04 -0.06 -0.09 0.09 -0.16 0.04 -0.06 0.10 16 1 0.33 0.01 -0.01 0.16 0.02 -0.04 -0.13 -0.01 0.02 17 1 0.32 0.01 -0.00 0.17 0.03 -0.04 -0.12 -0.02 0.02 18 1 0.03 0.03 -0.05 -0.21 -0.00 0.03 0.16 -0.00 0.04 19 1 0.04 0.02 -0.05 -0.24 0.02 -0.01 0.13 0.02 0.01 20 1 -0.11 0.05 0.03 0.12 -0.06 -0.23 -0.22 -0.04 -0.28 21 1 -0.11 0.07 -0.02 0.35 -0.24 0.08 0.05 -0.25 0.06 22 1 -0.15 -0.07 0.02 0.07 -0.03 0.00 0.25 -0.20 -0.08 23 8 0.02 -0.02 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.03 24 6 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 0.04 0.01 25 1 -0.01 0.02 -0.01 0.00 0.02 -0.00 -0.01 0.07 -0.00 26 1 -0.01 -0.03 -0.01 -0.00 0.00 0.01 -0.01 0.03 0.01 27 1 0.02 -0.00 0.01 0.01 0.01 0.01 -0.00 0.06 0.07 28 35 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 19 20 21 A A A Frequencies -- 498.8115 599.0444 738.1023 Red. masses -- 2.7280 1.1946 1.0688 Frc consts -- 0.3999 0.2526 0.3431 IR Inten -- 4.2832 21.1100 13.9997 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.08 -0.11 0.04 0.00 0.01 0.01 -0.02 -0.01 2 6 -0.06 -0.08 0.07 0.01 -0.02 0.03 -0.00 0.01 0.00 3 6 -0.16 0.00 0.05 -0.06 -0.04 -0.07 0.00 0.00 0.00 4 1 -0.05 -0.08 -0.22 -0.11 0.54 0.26 0.01 -0.03 -0.02 5 1 -0.43 0.15 0.00 0.25 -0.53 0.06 -0.02 0.00 0.00 6 1 -0.16 -0.15 0.07 0.01 0.18 0.03 -0.02 0.03 0.00 7 6 0.20 0.02 -0.03 0.03 0.02 -0.02 0.00 -0.03 -0.02 8 1 0.34 0.03 -0.04 0.03 0.02 0.01 0.05 0.02 0.36 9 1 0.34 0.03 -0.04 0.04 0.04 -0.03 -0.07 0.32 -0.17 10 6 0.11 -0.05 0.09 0.00 -0.00 0.01 -0.00 -0.04 -0.02 11 6 -0.05 0.02 -0.04 -0.01 -0.00 0.01 0.00 -0.03 -0.02 12 1 -0.12 0.02 -0.02 -0.02 -0.01 0.00 -0.03 0.01 0.34 13 1 -0.12 0.01 -0.03 -0.02 -0.01 0.01 0.02 0.30 -0.16 14 6 -0.12 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.03 -0.05 0.08 -0.02 0.00 -0.01 -0.00 0.03 0.02 16 1 -0.21 -0.00 0.00 -0.01 0.00 -0.00 0.09 0.02 0.10 17 1 -0.21 -0.01 -0.00 -0.01 0.00 -0.00 -0.09 0.10 -0.04 18 1 0.15 -0.05 0.07 -0.01 -0.00 -0.00 0.02 0.02 0.43 19 1 0.15 -0.03 0.08 -0.01 -0.00 0.01 -0.04 0.38 -0.20 20 1 0.15 0.09 -0.06 0.06 0.01 0.08 -0.04 -0.00 0.19 21 1 0.14 0.10 -0.11 0.06 0.07 -0.02 0.05 0.17 -0.09 22 1 -0.11 -0.01 0.10 -0.32 -0.02 -0.31 0.02 0.01 0.01 23 8 0.01 0.00 -0.01 0.02 -0.01 0.02 -0.00 0.00 -0.00 24 6 0.00 -0.01 -0.01 -0.01 0.02 0.02 -0.00 -0.00 -0.00 25 1 0.01 -0.02 -0.01 -0.02 0.03 0.00 -0.00 -0.00 0.00 26 1 0.00 -0.02 0.00 -0.01 0.03 -0.02 -0.00 -0.00 -0.00 27 1 0.02 -0.03 -0.03 -0.02 0.04 0.04 -0.00 -0.00 -0.00 28 35 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 23 24 A A A Frequencies -- 760.9779 830.4392 840.6442 Red. masses -- 1.1411 2.7281 1.2857 Frc consts -- 0.3893 1.1085 0.5353 IR Inten -- 6.9955 1652.0291 221.9683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.02 -0.01 -0.03 -0.02 0.03 -0.09 -0.02 2 6 0.01 -0.03 -0.01 -0.06 0.03 0.05 -0.00 0.03 -0.01 3 6 -0.00 -0.00 -0.00 0.00 0.30 -0.06 -0.00 -0.04 0.01 4 1 -0.01 0.07 0.04 0.02 0.24 -0.08 -0.01 -0.13 -0.01 5 1 0.06 0.00 -0.00 0.02 -0.01 0.01 -0.06 -0.01 0.01 6 1 0.07 -0.09 -0.01 -0.18 0.39 0.06 -0.08 0.09 -0.01 7 6 -0.00 0.05 0.02 -0.01 0.01 0.01 0.01 0.02 0.01 8 1 0.07 0.01 -0.34 -0.07 -0.00 -0.04 -0.25 -0.01 -0.06 9 1 -0.05 -0.30 0.17 0.09 -0.04 0.02 0.23 -0.05 0.03 10 6 0.00 -0.01 -0.00 0.00 0.01 0.02 -0.00 0.07 0.02 11 6 0.00 -0.05 -0.03 0.00 -0.01 -0.02 -0.00 -0.05 -0.01 12 1 0.04 0.00 0.38 0.05 0.00 0.06 0.21 -0.00 0.19 13 1 -0.05 0.33 -0.19 -0.07 0.06 -0.04 -0.20 0.15 -0.08 14 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.03 -0.02 15 1 0.00 0.08 0.05 0.03 0.03 0.05 -0.04 0.15 0.05 16 1 0.17 0.02 0.17 0.06 0.01 0.07 0.27 0.02 0.20 17 1 -0.18 0.15 -0.06 -0.10 0.05 -0.03 -0.24 0.18 -0.09 18 1 -0.13 -0.01 0.10 -0.03 -0.00 -0.08 -0.12 0.02 -0.32 19 1 0.14 0.08 -0.05 0.06 -0.09 0.06 0.11 -0.25 0.15 20 1 0.05 0.02 -0.35 0.10 -0.00 0.09 0.02 -0.05 0.32 21 1 -0.08 -0.31 0.17 0.01 0.08 -0.07 0.02 0.26 -0.16 22 1 -0.05 -0.02 -0.01 0.33 -0.59 0.07 0.01 0.14 0.00 23 8 0.00 -0.00 0.00 0.02 -0.13 0.10 -0.00 0.02 -0.02 24 6 0.00 0.00 -0.00 0.03 -0.03 -0.12 -0.00 0.00 0.02 25 1 0.00 0.00 -0.00 0.00 0.03 -0.06 -0.00 -0.01 0.01 26 1 0.00 0.00 0.00 0.01 0.03 -0.08 -0.00 -0.01 0.01 27 1 0.00 0.00 0.00 -0.05 0.06 0.13 0.01 -0.01 -0.02 28 35 0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 25 26 27 A A A Frequencies -- 895.1433 938.9504 961.4391 Red. masses -- 2.0887 1.7316 1.2094 Frc consts -- 0.9861 0.8995 0.6587 IR Inten -- 10.0763 5.6010 36.8625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.09 0.10 -0.07 0.11 0.01 -0.05 -0.04 2 6 0.06 -0.03 0.07 -0.06 0.05 -0.08 0.01 -0.01 0.01 3 6 0.06 -0.02 0.01 -0.08 0.02 -0.02 0.02 -0.02 0.02 4 1 0.20 0.19 -0.19 -0.33 -0.36 0.31 0.10 0.03 -0.12 5 1 -0.14 -0.07 0.01 0.24 0.09 -0.02 -0.12 0.00 0.01 6 1 -0.04 -0.01 0.07 0.15 0.01 -0.09 -0.21 0.37 0.01 7 6 -0.08 -0.01 -0.00 0.03 0.05 -0.04 -0.01 0.06 0.06 8 1 -0.06 -0.01 0.05 0.02 0.04 -0.10 -0.11 0.01 -0.21 9 1 0.02 0.03 -0.03 0.02 -0.04 0.00 0.08 -0.20 0.16 10 6 -0.08 -0.06 0.13 -0.05 -0.04 0.04 -0.01 -0.03 -0.03 11 6 0.01 0.07 -0.12 -0.01 0.02 -0.04 -0.00 -0.02 -0.02 12 1 -0.09 0.06 -0.09 -0.23 0.01 -0.01 -0.27 -0.03 0.09 13 1 -0.21 0.06 -0.11 -0.07 0.03 -0.04 0.29 0.08 -0.07 14 6 0.14 0.00 -0.02 0.07 0.03 -0.01 0.00 0.04 0.03 15 1 0.51 -0.18 0.40 0.31 -0.16 0.21 -0.01 -0.12 -0.08 16 1 -0.14 -0.01 0.13 -0.21 -0.01 -0.00 -0.21 -0.00 -0.17 17 1 -0.26 -0.04 0.03 -0.07 -0.09 0.05 0.24 -0.14 0.09 18 1 -0.09 -0.07 0.05 -0.20 -0.04 0.09 -0.26 -0.03 0.12 19 1 -0.12 -0.12 0.16 -0.09 0.02 0.02 0.26 0.11 -0.09 20 1 -0.08 0.04 -0.03 0.25 -0.06 0.09 0.13 -0.02 0.16 21 1 -0.01 0.07 -0.10 0.18 -0.03 0.09 -0.17 0.13 -0.11 22 1 -0.09 0.06 -0.06 0.14 0.02 0.07 -0.03 0.09 0.01 23 8 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.02 24 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.02 25 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 26 1 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 27 1 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 28 35 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 985.1519 1018.8744 1036.6770 Red. masses -- 1.1337 3.6911 1.2117 Frc consts -- 0.6482 2.2576 0.7672 IR Inten -- 24.2662 7.3858 65.0699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.13 0.05 -0.06 0.01 0.01 0.02 2 6 -0.00 -0.00 -0.00 -0.01 0.03 -0.05 0.00 -0.06 -0.01 3 6 -0.02 -0.10 0.01 -0.04 -0.01 0.02 0.01 0.05 0.01 4 1 0.02 0.27 0.06 -0.02 0.07 -0.01 -0.02 -0.25 -0.05 5 1 0.12 0.60 -0.13 -0.12 -0.06 0.03 -0.04 -0.20 0.05 6 1 0.08 0.56 -0.01 -0.15 -0.13 -0.05 -0.23 0.55 -0.00 7 6 0.01 -0.01 -0.01 0.10 -0.12 0.20 0.00 0.00 -0.00 8 1 0.05 -0.00 0.03 0.24 -0.11 0.19 0.23 0.01 -0.02 9 1 -0.04 0.03 -0.02 0.12 -0.10 0.19 -0.25 -0.02 0.02 10 6 -0.00 0.00 0.00 -0.18 0.07 -0.13 0.00 -0.02 -0.01 11 6 -0.00 0.01 0.00 -0.19 0.06 -0.10 -0.00 0.03 0.02 12 1 0.05 0.01 -0.03 -0.05 0.07 -0.15 0.13 0.02 -0.09 13 1 -0.06 -0.02 0.02 -0.13 0.05 -0.11 -0.15 -0.08 0.06 14 6 0.00 -0.01 -0.01 0.14 -0.08 0.13 0.00 -0.03 -0.01 15 1 0.01 0.02 0.02 -0.05 0.06 -0.07 0.00 0.06 0.04 16 1 0.04 -0.00 0.04 0.43 -0.05 0.10 0.11 -0.00 0.09 17 1 -0.05 0.02 -0.02 0.37 -0.00 0.08 -0.11 0.07 -0.04 18 1 0.05 0.01 -0.01 -0.02 0.08 -0.14 0.21 0.01 0.04 19 1 -0.07 -0.01 0.01 -0.13 0.08 -0.14 -0.22 0.03 -0.02 20 1 -0.01 0.01 -0.01 0.13 0.05 -0.10 0.25 0.01 -0.04 21 1 0.02 -0.04 0.04 0.09 0.01 -0.04 -0.22 -0.08 0.06 22 1 -0.20 -0.23 0.27 -0.04 -0.12 -0.00 0.10 0.27 -0.05 23 8 0.00 0.01 0.00 0.00 -0.00 0.02 0.00 -0.00 -0.05 24 6 -0.00 -0.01 -0.03 0.00 -0.00 -0.02 -0.01 0.00 0.07 25 1 0.01 -0.03 0.00 0.01 -0.00 -0.02 -0.01 0.01 0.02 26 1 -0.00 -0.02 0.06 0.00 0.00 0.00 0.00 0.01 -0.02 27 1 0.02 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.01 0.03 28 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 32 33 A A A Frequencies -- 1064.3507 1073.0508 1099.1012 Red. masses -- 2.6537 2.1529 1.5292 Frc consts -- 1.7712 1.4605 1.0884 IR Inten -- 3.0294 3.3737 23.7374 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.09 -0.08 -0.05 0.07 -0.07 0.04 -0.02 2 6 -0.01 0.03 -0.04 0.00 0.00 0.00 0.03 -0.07 0.07 3 6 -0.05 -0.01 0.01 0.03 -0.00 0.01 -0.02 0.04 -0.04 4 1 -0.09 -0.02 0.07 0.09 0.08 -0.08 -0.18 -0.32 0.15 5 1 -0.03 0.00 0.01 -0.08 -0.04 0.01 0.26 0.02 -0.02 6 1 -0.07 -0.04 -0.05 -0.05 -0.02 0.01 0.34 0.28 0.07 7 6 -0.12 -0.07 0.12 0.20 -0.00 0.01 0.00 -0.02 -0.02 8 1 -0.12 -0.07 0.12 0.35 0.01 -0.00 0.02 -0.01 0.07 9 1 -0.21 -0.10 0.14 0.31 -0.00 0.01 0.35 0.08 -0.08 10 6 -0.10 -0.05 0.07 -0.17 0.02 -0.04 -0.05 -0.01 0.06 11 6 0.19 0.02 -0.01 0.12 0.00 0.01 0.01 0.02 -0.09 12 1 0.44 0.03 -0.04 0.21 0.01 -0.02 0.11 0.04 -0.02 13 1 0.40 0.01 -0.01 0.19 0.01 -0.00 0.23 0.10 -0.13 14 6 -0.11 0.03 -0.06 -0.04 0.03 -0.06 -0.02 -0.01 0.06 15 1 -0.15 0.06 -0.09 0.05 -0.02 0.04 -0.19 0.05 -0.16 16 1 -0.09 0.03 -0.08 -0.15 0.03 -0.03 0.13 -0.01 -0.07 17 1 -0.12 0.07 -0.08 -0.17 0.02 -0.05 0.23 0.00 0.03 18 1 -0.09 -0.04 0.11 -0.40 0.00 -0.02 -0.08 -0.02 -0.02 19 1 -0.15 -0.06 0.08 -0.43 0.01 -0.03 0.16 -0.06 0.07 20 1 0.34 0.07 -0.12 -0.22 -0.05 0.10 -0.18 0.03 -0.05 21 1 0.29 0.06 -0.09 -0.30 -0.06 0.08 0.21 -0.03 0.00 22 1 -0.02 -0.06 0.02 -0.02 -0.02 -0.02 0.10 0.15 0.03 23 8 0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.01 -0.04 24 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.04 25 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.04 26 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 27 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.02 28 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 -- 1142.9990 1170.2040 1196.3942 Red. masses -- 1.9409 2.5901 1.8485 Frc consts -- 1.4940 2.0898 1.5589 IR Inten -- 49.3889 138.4076 8.7716 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.04 -0.01 -0.01 -0.06 0.05 0.05 0.12 2 6 0.03 -0.06 -0.00 0.14 -0.01 -0.02 -0.03 -0.03 -0.12 3 6 -0.03 0.03 0.01 -0.07 -0.03 0.06 0.03 0.00 0.05 4 1 -0.09 -0.20 0.04 -0.17 -0.33 0.12 0.15 0.02 -0.18 5 1 0.04 -0.10 0.03 -0.15 -0.22 0.10 -0.23 -0.18 0.07 6 1 0.07 0.28 -0.00 0.34 0.25 -0.03 -0.37 0.22 -0.12 7 6 0.02 -0.10 0.07 -0.01 0.03 0.01 0.01 -0.04 -0.09 8 1 -0.28 -0.10 0.22 0.02 0.02 -0.08 -0.18 -0.02 0.14 9 1 0.05 0.05 0.00 -0.11 -0.05 0.05 -0.03 0.14 -0.16 10 6 0.02 0.10 -0.10 0.01 -0.03 -0.00 0.01 0.03 0.09 11 6 0.00 -0.10 0.10 -0.00 0.02 0.01 0.00 -0.02 -0.08 12 1 -0.22 -0.10 0.20 0.02 0.01 -0.05 -0.01 -0.00 0.08 13 1 -0.11 -0.00 0.07 -0.02 -0.03 0.03 0.05 0.12 -0.14 14 6 0.02 0.06 -0.07 -0.00 -0.01 -0.00 -0.01 0.01 0.05 15 1 0.26 -0.13 0.16 -0.01 0.03 0.00 -0.09 -0.03 -0.10 16 1 -0.33 0.03 -0.02 0.05 -0.00 0.03 0.01 -0.00 -0.10 17 1 -0.20 -0.09 0.02 -0.02 0.03 -0.02 0.19 -0.04 0.05 18 1 -0.19 0.08 -0.18 0.06 -0.01 0.06 -0.12 -0.01 -0.09 19 1 0.05 -0.02 -0.05 -0.04 0.04 -0.03 0.03 -0.13 0.15 20 1 -0.30 0.07 -0.16 -0.12 -0.01 0.05 -0.20 -0.00 -0.12 21 1 0.20 -0.08 0.03 -0.29 0.07 -0.08 0.14 -0.18 0.21 22 1 0.01 0.05 0.01 -0.10 0.28 -0.01 -0.15 0.08 -0.06 23 8 0.00 -0.00 -0.01 -0.05 0.04 0.20 0.01 0.01 0.05 24 6 0.00 -0.00 0.01 0.05 -0.00 -0.21 -0.04 -0.01 -0.05 25 1 -0.01 0.01 0.01 0.04 -0.06 -0.05 0.13 -0.07 -0.23 26 1 0.00 0.00 -0.01 -0.02 -0.10 -0.18 0.03 0.05 0.18 27 1 -0.01 0.01 0.02 0.05 -0.14 -0.38 0.11 -0.02 -0.06 28 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 -- 1197.8827 1204.7617 1244.6072 Red. masses -- 1.3464 1.3617 1.4701 Frc consts -- 1.1383 1.1645 1.3417 IR Inten -- 8.5357 6.9171 3.1598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 0.02 0.02 0.03 2 6 0.02 0.01 0.03 0.03 0.01 -0.00 -0.04 -0.04 -0.02 3 6 -0.01 0.02 -0.01 -0.02 -0.01 0.02 0.03 0.01 -0.01 4 1 -0.06 -0.10 0.05 -0.03 -0.04 0.02 0.06 -0.03 -0.07 5 1 0.03 -0.05 0.01 -0.05 0.02 0.01 0.05 -0.00 -0.01 6 1 0.13 -0.05 0.02 0.13 0.02 -0.01 -0.18 0.06 -0.01 7 6 -0.00 0.01 0.02 -0.00 0.01 0.00 0.01 0.04 0.02 8 1 0.05 0.01 -0.04 0.00 0.00 -0.02 -0.30 0.01 -0.07 9 1 0.02 -0.03 0.04 0.00 -0.01 0.01 0.22 -0.06 0.06 10 6 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.08 -0.04 11 6 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 0.12 0.06 12 1 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.14 0.06 -0.25 13 1 -0.01 -0.03 0.03 -0.00 -0.01 0.01 0.13 -0.18 0.18 14 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.08 -0.04 15 1 0.02 0.01 0.02 0.00 0.01 0.00 -0.02 0.15 0.08 16 1 -0.00 0.00 0.02 0.01 -0.00 0.01 0.22 -0.03 0.20 17 1 -0.05 0.01 -0.01 -0.01 0.01 -0.00 -0.20 0.16 -0.13 18 1 0.03 0.00 0.02 0.01 -0.00 0.01 -0.20 -0.06 0.20 19 1 -0.01 0.03 -0.04 -0.00 0.01 -0.01 0.14 0.15 -0.14 20 1 0.04 -0.00 0.03 -0.01 -0.00 0.01 -0.33 -0.01 -0.00 21 1 -0.06 0.05 -0.06 -0.05 0.02 -0.02 0.34 -0.02 0.04 22 1 -0.04 -0.04 0.05 -0.01 -0.01 -0.03 -0.06 0.09 -0.03 23 8 0.06 -0.02 -0.01 0.01 0.07 0.01 -0.00 0.01 0.01 24 6 -0.13 0.04 -0.01 -0.03 -0.15 0.00 -0.00 -0.00 -0.01 25 1 0.29 -0.21 -0.37 0.09 0.16 -0.58 0.01 -0.00 -0.04 26 1 0.04 0.11 0.73 0.13 0.25 -0.21 0.01 0.01 -0.02 27 1 0.26 -0.05 -0.12 -0.04 0.26 0.61 0.01 -0.01 -0.02 28 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 -- 1249.9884 1276.6367 1307.6342 Red. masses -- 1.5848 1.3240 1.2321 Frc consts -- 1.4589 1.2714 1.2413 IR Inten -- 367.4954 1.8905 40.5710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.05 -0.01 0.04 -0.01 0.03 0.01 2 6 -0.09 -0.05 0.09 -0.01 0.01 -0.08 0.01 0.02 0.02 3 6 0.07 -0.03 -0.09 0.01 -0.00 0.06 -0.01 -0.01 -0.01 4 1 0.04 -0.07 -0.03 0.10 0.08 -0.09 -0.04 0.04 0.06 5 1 0.37 0.23 -0.14 -0.22 -0.14 0.07 0.01 0.05 -0.02 6 1 -0.42 -0.11 0.11 0.23 0.12 -0.08 -0.02 -0.05 0.03 7 6 -0.02 -0.01 0.02 -0.07 -0.01 -0.01 0.00 -0.08 -0.04 8 1 0.24 0.00 0.01 0.37 0.02 -0.02 -0.03 -0.06 0.18 9 1 0.07 -0.00 0.02 0.41 0.05 -0.05 0.01 0.13 -0.14 10 6 -0.02 0.03 -0.02 -0.06 0.01 -0.02 0.00 0.05 0.03 11 6 -0.01 -0.04 0.01 -0.03 -0.02 0.05 0.00 0.04 0.02 12 1 0.07 -0.02 0.07 0.12 -0.01 0.00 -0.39 0.00 -0.05 13 1 -0.00 0.03 -0.01 0.19 -0.02 0.04 0.36 -0.03 0.04 14 6 0.01 0.03 -0.01 0.02 0.01 -0.04 0.00 -0.06 -0.03 15 1 0.05 -0.05 0.02 0.11 -0.02 0.08 -0.01 0.09 0.05 16 1 -0.09 0.01 -0.03 -0.06 0.01 0.05 0.12 -0.02 0.12 17 1 -0.01 -0.05 0.03 -0.10 -0.02 -0.01 -0.12 0.09 -0.08 18 1 0.13 0.03 -0.06 0.29 0.03 -0.03 -0.26 0.02 -0.09 19 1 0.06 -0.01 -0.00 0.38 0.03 -0.04 0.23 -0.06 0.06 20 1 0.21 0.01 0.01 0.28 0.00 -0.01 0.44 0.04 -0.08 21 1 0.20 -0.00 -0.00 0.29 -0.01 0.03 -0.42 -0.07 0.06 22 1 -0.01 0.46 -0.11 -0.05 -0.03 -0.02 0.08 0.04 -0.00 23 8 -0.01 0.03 0.08 -0.00 -0.00 0.00 -0.00 0.00 0.01 24 6 -0.00 -0.02 -0.07 0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 0.09 -0.01 -0.23 -0.01 -0.00 0.03 0.01 -0.00 -0.02 26 1 0.02 0.03 -0.12 -0.01 -0.01 -0.01 -0.00 -0.00 -0.02 27 1 0.07 -0.06 -0.13 -0.01 -0.01 -0.01 0.01 -0.01 -0.03 28 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 -- 1336.7869 1338.1989 1343.2470 Red. masses -- 1.3249 1.0893 1.0788 Frc consts -- 1.3949 1.1493 1.1468 IR Inten -- 47.1547 27.7852 2.8233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.00 -0.01 0.00 -0.04 -0.02 0.00 0.01 0.00 2 6 -0.05 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 3 6 0.02 -0.01 0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 4 1 0.12 0.08 -0.12 0.01 -0.04 -0.02 -0.01 0.01 0.02 5 1 -0.06 -0.05 0.03 0.00 -0.02 0.01 -0.00 0.01 -0.01 6 1 0.32 0.07 -0.03 0.01 0.01 -0.01 -0.02 -0.01 0.01 7 6 -0.01 -0.02 0.04 -0.01 -0.00 0.00 0.00 -0.04 -0.02 8 1 0.03 -0.02 0.01 0.57 0.03 -0.05 0.05 -0.03 0.07 9 1 0.07 0.00 0.02 -0.52 -0.02 0.03 -0.06 0.05 -0.07 10 6 0.07 0.01 -0.03 0.01 0.06 0.03 -0.00 -0.03 -0.02 11 6 0.08 0.02 -0.02 0.01 0.01 0.00 -0.00 0.03 0.02 12 1 -0.30 -0.01 0.01 -0.19 0.00 -0.01 0.47 0.05 -0.10 13 1 -0.37 -0.02 0.01 0.12 -0.00 0.01 -0.45 -0.08 0.08 14 6 -0.02 -0.02 0.04 -0.00 -0.02 -0.01 -0.00 0.03 0.02 15 1 -0.13 0.04 -0.09 -0.01 0.04 0.01 0.00 -0.01 -0.00 16 1 0.04 -0.02 -0.07 0.04 -0.01 0.04 -0.08 0.02 -0.05 17 1 0.05 0.06 -0.01 -0.04 0.04 -0.03 0.08 -0.04 0.04 18 1 -0.34 -0.01 0.03 -0.27 0.03 -0.09 -0.47 -0.05 0.09 19 1 -0.34 -0.01 0.00 0.21 -0.06 0.08 0.48 0.07 -0.08 20 1 0.41 0.03 0.01 -0.30 -0.05 0.09 0.09 0.01 -0.02 21 1 0.35 0.01 -0.02 0.27 0.08 -0.08 -0.11 -0.02 0.02 22 1 0.02 0.10 -0.06 -0.06 -0.04 0.01 0.03 0.00 0.00 23 8 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 24 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 0.02 -0.00 -0.04 -0.01 0.00 0.02 0.00 -0.00 -0.00 26 1 -0.00 0.00 -0.04 0.00 0.00 0.02 -0.00 -0.00 -0.00 27 1 0.02 -0.03 -0.06 -0.01 0.01 0.02 0.00 -0.00 -0.00 28 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 -- 1389.3406 1419.9937 1428.9979 Red. masses -- 1.4241 1.5673 1.1264 Frc consts -- 1.6196 1.8620 1.3552 IR Inten -- 33.3281 13.4262 84.2848 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.02 0.01 0.00 0.01 0.02 0.01 0.00 2 6 0.07 0.01 0.00 0.03 0.01 0.00 0.02 -0.02 -0.02 3 6 -0.02 0.01 -0.02 0.01 0.01 -0.01 -0.06 -0.05 0.00 4 1 -0.12 -0.11 0.14 -0.05 -0.15 0.05 -0.01 0.40 0.10 5 1 -0.02 0.02 -0.02 -0.01 -0.00 -0.01 -0.10 0.03 -0.01 6 1 -0.35 -0.05 0.01 -0.15 -0.03 0.01 -0.03 0.03 -0.02 7 6 -0.11 -0.01 0.00 -0.10 -0.01 0.01 -0.04 0.01 0.00 8 1 0.34 0.02 -0.03 0.24 0.01 -0.02 0.12 0.01 -0.02 9 1 0.45 0.04 -0.04 0.30 0.04 -0.02 0.09 -0.00 0.00 10 6 -0.01 0.01 -0.02 0.16 0.01 -0.01 0.03 0.00 -0.00 11 6 0.11 0.01 -0.01 -0.12 -0.00 -0.00 -0.02 -0.00 -0.00 12 1 -0.38 -0.02 0.02 0.34 0.03 -0.03 0.05 0.00 -0.00 13 1 -0.41 -0.02 0.02 0.34 0.02 -0.03 0.05 0.00 -0.01 14 6 -0.01 -0.02 0.03 0.03 0.01 -0.01 0.02 -0.00 0.01 15 1 -0.12 0.05 -0.09 0.03 0.00 -0.00 -0.05 0.04 -0.07 16 1 -0.01 -0.02 -0.10 -0.06 0.00 0.06 -0.09 -0.02 -0.03 17 1 -0.01 0.09 -0.02 -0.06 -0.06 0.03 -0.09 0.03 0.00 18 1 0.07 0.01 0.01 -0.45 -0.03 0.04 -0.07 -0.00 0.01 19 1 0.03 0.00 -0.02 -0.46 -0.03 0.03 -0.09 -0.00 0.01 20 1 -0.18 -0.01 -0.04 0.01 -0.00 -0.02 -0.18 -0.01 0.03 21 1 -0.18 -0.00 0.03 -0.02 0.01 0.01 0.01 -0.04 0.02 22 1 -0.11 -0.12 0.07 -0.26 -0.10 0.03 0.80 0.20 0.02 23 8 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.01 0.01 25 1 -0.02 -0.00 0.05 -0.02 -0.00 0.04 0.05 -0.00 -0.09 26 1 0.00 -0.01 0.03 -0.00 -0.01 0.01 0.00 0.02 0.01 27 1 -0.02 0.03 0.06 -0.02 0.02 0.04 0.05 -0.04 -0.07 28 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 -- 1433.3417 1446.8978 1491.5537 Red. masses -- 1.2461 1.6150 1.0921 Frc consts -- 1.5083 1.9920 1.4315 IR Inten -- 2.9322 8.3175 5.8738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.15 0.00 0.00 0.02 0.04 -0.07 2 6 0.02 -0.00 -0.00 0.16 0.02 -0.02 -0.02 0.01 -0.00 3 6 -0.01 -0.01 -0.00 -0.02 -0.01 -0.03 0.01 0.00 0.00 4 1 -0.02 0.06 0.04 -0.22 -0.00 0.35 0.01 -0.02 -0.02 5 1 -0.03 0.01 -0.00 -0.25 0.01 -0.03 0.01 0.01 0.00 6 1 -0.05 -0.00 -0.00 -0.53 -0.07 -0.01 0.06 -0.02 -0.00 7 6 -0.02 -0.00 0.01 0.06 0.01 0.00 -0.01 -0.01 0.02 8 1 0.07 0.00 -0.01 -0.15 -0.01 -0.04 0.01 -0.03 -0.22 9 1 0.07 0.00 0.00 -0.16 0.02 0.01 0.00 0.19 -0.08 10 6 0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 12 1 -0.04 -0.01 0.01 0.02 0.00 0.00 -0.00 0.00 0.02 13 1 -0.04 -0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.02 0.01 14 6 -0.13 0.03 -0.06 0.01 -0.00 0.00 -0.00 -0.00 0.00 15 1 0.32 -0.22 0.39 -0.01 0.01 -0.02 0.01 -0.00 0.01 16 1 0.51 0.11 0.21 -0.02 -0.00 -0.01 0.00 -0.00 -0.01 17 1 0.51 -0.22 0.02 -0.03 0.01 0.00 0.00 0.01 -0.00 18 1 -0.05 0.00 -0.02 0.03 0.00 0.00 0.01 0.00 0.03 19 1 -0.06 0.01 -0.01 0.01 0.00 0.00 0.01 -0.03 0.01 20 1 -0.02 -0.00 0.00 0.28 0.04 0.11 -0.02 0.10 0.68 21 1 0.02 -0.01 0.00 0.46 -0.10 0.04 -0.03 -0.60 0.22 22 1 0.13 0.03 0.02 0.04 -0.08 0.16 -0.04 -0.01 -0.06 23 8 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 25 1 0.01 -0.00 -0.01 -0.01 -0.01 0.03 -0.00 -0.01 0.02 26 1 0.00 0.00 0.00 -0.00 -0.02 0.04 -0.00 0.00 0.00 27 1 0.01 -0.00 -0.01 -0.02 0.03 0.05 0.01 0.01 0.01 28 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 -- 1498.7879 1502.9557 1513.0524 Red. masses -- 1.0547 1.0665 1.0901 Frc consts -- 1.3960 1.4194 1.4704 IR Inten -- 26.2869 0.3402 5.8603 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 0.01 0.01 -0.02 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 0.00 3 6 0.01 0.00 -0.01 0.01 0.00 -0.00 0.04 0.01 -0.01 4 1 -0.02 0.00 0.06 -0.01 -0.00 0.02 -0.06 0.01 0.17 5 1 -0.06 0.01 -0.01 -0.03 0.00 -0.00 -0.19 0.02 -0.03 6 1 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.05 0.00 0.00 7 6 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.01 0.02 -0.04 8 1 0.00 -0.00 -0.01 0.02 0.03 0.17 0.03 0.06 0.34 9 1 -0.00 0.00 -0.00 0.02 -0.16 0.06 0.03 -0.32 0.12 10 6 -0.00 0.00 -0.00 0.01 -0.02 0.04 0.01 -0.02 0.03 11 6 0.00 -0.00 0.00 -0.01 0.02 -0.04 0.02 -0.01 0.02 12 1 -0.00 -0.00 -0.01 0.04 0.07 0.45 -0.05 -0.04 -0.28 13 1 -0.00 0.01 -0.00 0.05 -0.42 0.16 -0.06 0.26 -0.10 14 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.02 15 1 -0.00 0.00 -0.00 0.07 -0.04 0.08 -0.12 0.08 -0.14 16 1 -0.00 0.00 0.00 0.02 -0.03 -0.21 -0.05 0.04 0.33 17 1 -0.00 -0.00 0.00 0.01 0.20 -0.09 -0.03 -0.30 0.13 18 1 0.00 0.00 0.01 -0.03 -0.07 -0.45 -0.02 -0.05 -0.30 19 1 0.00 -0.01 0.00 -0.04 0.42 -0.16 -0.02 0.28 -0.10 20 1 -0.01 -0.00 -0.01 0.00 0.01 0.06 -0.01 0.02 0.13 21 1 -0.00 0.01 -0.01 0.00 -0.05 0.02 -0.01 -0.11 0.04 22 1 -0.02 -0.04 0.00 -0.01 -0.00 -0.00 -0.04 -0.01 -0.03 23 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.06 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 25 1 -0.05 -0.19 0.33 0.00 -0.00 0.01 -0.05 0.10 -0.05 26 1 0.16 0.44 -0.32 0.00 0.00 -0.01 0.03 0.06 0.01 27 1 0.72 -0.03 0.01 0.01 0.00 0.00 -0.03 -0.06 -0.09 28 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 -- 1514.5694 1519.7280 1520.6615 Red. masses -- 1.1486 1.0414 1.1934 Frc consts -- 1.5524 1.4171 1.6260 IR Inten -- 14.4551 6.4042 36.3928 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.00 2 6 -0.04 -0.02 0.01 -0.00 -0.00 0.00 0.06 0.03 -0.02 3 6 0.07 0.01 -0.03 0.00 0.00 -0.00 -0.09 -0.01 0.04 4 1 -0.13 0.02 0.36 -0.00 0.00 0.00 0.13 -0.05 -0.39 5 1 -0.40 0.05 -0.06 -0.00 0.00 -0.00 0.44 -0.04 0.07 6 1 0.10 0.03 0.01 0.00 0.00 0.00 -0.13 -0.03 -0.02 7 6 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 1 -0.01 -0.02 -0.11 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 9 1 -0.01 0.10 -0.04 0.00 -0.00 0.00 0.01 0.01 -0.01 10 6 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 11 6 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.00 12 1 0.02 0.01 0.09 0.02 -0.01 0.03 -0.01 -0.00 -0.01 13 1 0.02 -0.08 0.03 -0.02 0.02 -0.03 -0.01 0.01 -0.00 14 6 -0.00 -0.00 0.01 0.00 -0.04 -0.03 0.00 0.00 -0.00 15 1 0.05 -0.03 0.06 -0.01 0.61 0.36 -0.02 0.02 -0.03 16 1 0.02 -0.01 -0.13 -0.46 -0.06 0.17 -0.01 0.01 0.06 17 1 0.01 0.12 -0.05 0.46 0.15 -0.13 -0.00 -0.06 0.02 18 1 0.01 0.02 0.13 0.03 0.00 -0.00 -0.00 -0.01 -0.07 19 1 0.01 -0.12 0.05 -0.03 -0.01 0.00 -0.01 0.07 -0.03 20 1 -0.05 -0.01 -0.05 -0.00 0.00 0.00 0.05 0.00 0.03 21 1 -0.04 0.05 -0.02 0.00 -0.00 0.00 0.04 -0.03 0.01 22 1 -0.08 -0.03 -0.04 0.00 0.00 0.00 0.05 -0.10 0.01 23 8 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 24 6 0.01 -0.03 0.04 -0.00 0.00 -0.00 0.01 -0.04 0.02 25 1 -0.21 0.41 -0.17 0.00 -0.00 0.00 -0.29 0.40 -0.04 26 1 0.15 0.28 0.06 -0.00 -0.00 -0.00 0.21 0.37 0.13 27 1 -0.10 -0.23 -0.35 0.00 0.00 0.00 -0.02 -0.19 -0.28 28 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 -- 1527.1333 1537.1466 1550.8216 Red. masses -- 1.0848 1.0946 1.1563 Frc consts -- 1.4905 1.5239 1.6385 IR Inten -- 1.3806 5.0930 45.7336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 3 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.02 0.01 4 1 0.01 -0.01 -0.04 0.00 -0.00 -0.01 -0.01 0.00 0.06 5 1 0.05 -0.00 0.01 0.01 0.00 0.00 -0.07 0.10 -0.03 6 1 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.03 0.03 0.01 7 6 -0.01 0.03 -0.05 -0.00 0.02 -0.04 0.00 -0.00 0.00 8 1 0.04 0.07 0.43 0.03 0.06 0.32 -0.01 -0.00 -0.01 9 1 0.03 -0.39 0.15 0.03 -0.30 0.11 -0.00 0.01 -0.00 10 6 0.01 0.01 -0.02 -0.01 0.02 -0.04 -0.00 -0.00 0.00 11 6 -0.02 -0.02 0.03 0.00 0.03 -0.05 0.00 -0.00 0.00 12 1 0.03 -0.04 -0.21 -0.01 0.07 0.38 0.00 -0.00 -0.00 13 1 0.02 0.20 -0.07 0.00 -0.37 0.13 -0.00 0.00 -0.00 14 6 -0.02 -0.02 0.03 0.01 0.01 -0.02 -0.00 -0.00 0.00 15 1 0.15 -0.11 0.18 -0.09 0.06 -0.11 0.00 -0.00 0.00 16 1 0.06 -0.05 -0.42 -0.03 0.03 0.27 0.00 -0.00 -0.00 17 1 0.04 0.39 -0.17 -0.02 -0.26 0.11 0.00 0.00 -0.00 18 1 -0.00 0.03 0.17 0.02 0.06 0.37 -0.00 -0.00 -0.01 19 1 0.01 -0.17 0.06 0.03 -0.35 0.13 -0.00 0.01 -0.00 20 1 0.01 0.02 0.13 0.00 0.01 0.08 0.02 -0.00 -0.03 21 1 0.01 -0.12 0.04 0.00 -0.07 0.02 -0.00 0.02 -0.01 22 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.07 0.23 -0.26 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 0.02 -0.03 -0.11 25 1 -0.02 0.02 0.01 -0.01 0.00 0.01 -0.35 0.07 0.44 26 1 0.02 0.02 0.02 0.01 0.01 0.01 0.18 0.11 0.54 27 1 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.07 0.26 0.34 28 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 -- 1591.0778 2767.8168 2794.5452 Red. masses -- 1.0861 1.0838 1.0772 Frc consts -- 1.6199 4.8919 4.9565 IR Inten -- 74.6960 313.7921 402.4402 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 0.00 0.00 -0.00 2 6 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.02 0.00 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 0.04 0.12 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 1 0.03 -0.35 0.04 0.00 -0.00 0.00 0.00 0.00 0.00 6 1 0.06 -0.04 0.00 0.00 -0.00 0.02 -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 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.00 -0.00 0.00 0.00 -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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.02 -0.00 0.01 -0.00 0.00 -0.01 0.00 21 1 -0.02 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 -0.06 0.22 0.87 0.01 -0.04 -0.00 -0.01 0.03 0.00 23 8 -0.01 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 24 6 0.01 -0.03 -0.03 -0.01 -0.08 0.03 -0.07 -0.02 -0.03 25 1 -0.10 0.04 0.07 0.18 0.10 0.10 0.66 0.55 0.38 26 1 0.07 0.03 0.08 -0.06 -0.02 0.01 0.19 -0.13 -0.03 27 1 -0.01 0.04 0.06 0.03 0.82 -0.51 -0.05 -0.20 0.11 28 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 -- 2831.4466 2995.7174 3010.0236 Red. masses -- 1.0577 1.0688 1.0586 Frc consts -- 4.9963 5.6514 5.6509 IR Inten -- 358.4248 3.0531 23.1912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.07 0.03 0.00 -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 0.00 6 1 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 8 1 0.00 -0.00 -0.00 0.01 -0.07 0.01 0.01 -0.09 0.01 9 1 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.07 0.14 10 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.03 0.06 11 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 12 1 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.01 -0.13 0.01 13 1 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.06 0.12 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 0.04 0.02 -0.03 16 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 0.00 17 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.04 18 1 0.00 0.00 0.00 0.00 -0.06 0.00 -0.04 0.65 -0.06 19 1 -0.00 -0.00 -0.00 0.00 0.03 0.06 -0.02 -0.29 -0.63 20 1 -0.00 0.01 -0.00 -0.06 0.95 -0.10 -0.00 0.08 -0.01 21 1 0.00 -0.00 -0.00 -0.00 -0.12 -0.24 0.00 -0.01 -0.01 22 1 0.01 -0.04 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 23 8 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 24 6 -0.05 0.04 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 1 -0.18 -0.11 -0.10 0.00 0.01 0.01 0.00 0.00 0.00 26 1 0.84 -0.44 -0.12 -0.00 0.00 0.00 -0.00 0.00 0.00 27 1 -0.02 0.11 -0.07 -0.00 -0.01 0.01 -0.00 -0.00 0.00 28 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 -- 3018.9733 3024.0384 3035.3154 Red. masses -- 1.0658 1.0639 1.0975 Frc consts -- 5.7230 5.7321 5.9575 IR Inten -- 5.1618 120.4384 15.3314 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 0.00 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 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 6 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.06 -0.00 -0.01 -0.04 -0.00 0.01 -0.02 8 1 0.02 -0.26 0.01 0.01 -0.12 0.01 0.01 -0.22 0.02 9 1 0.02 0.32 0.69 0.02 0.19 0.43 0.01 0.07 0.15 10 6 0.00 0.02 0.00 -0.00 0.02 -0.01 0.00 -0.06 -0.04 11 6 0.00 -0.02 0.03 -0.00 0.02 -0.05 -0.00 0.04 0.02 12 1 -0.03 0.41 -0.04 0.03 -0.52 0.05 0.03 -0.41 0.05 13 1 -0.01 -0.16 -0.33 0.02 0.25 0.56 -0.01 -0.12 -0.30 14 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 15 1 -0.03 -0.01 0.02 0.05 0.02 -0.04 0.02 0.01 -0.02 16 1 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.03 -0.00 17 1 0.00 0.01 0.01 -0.00 -0.01 -0.02 0.01 0.03 0.07 18 1 0.01 -0.15 0.02 0.02 -0.30 0.03 -0.04 0.53 -0.07 19 1 -0.00 -0.03 -0.08 0.00 0.03 0.05 0.02 0.23 0.54 20 1 0.00 -0.03 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 21 1 -0.00 -0.03 -0.08 -0.00 -0.02 -0.06 -0.00 -0.02 -0.04 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 1 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 0.00 -0.00 28 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 -- 3037.5639 3056.8322 3061.6861 Red. masses -- 1.0359 1.1013 1.0874 Frc consts -- 5.6315 6.0631 6.0057 IR Inten -- 48.2079 66.4724 10.9492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.04 -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 0.01 0.02 4 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.15 -0.03 0.08 5 1 -0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.06 -0.28 6 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.03 7 6 -0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.02 -0.00 8 1 0.00 -0.02 0.00 0.02 -0.33 0.04 0.02 -0.25 0.03 9 1 0.00 0.01 0.02 0.00 0.00 -0.01 -0.00 0.01 0.00 10 6 0.00 -0.01 0.00 0.00 -0.04 -0.02 -0.00 0.01 0.01 11 6 -0.00 0.00 -0.00 0.00 -0.06 -0.04 -0.00 0.02 0.01 12 1 0.00 -0.04 0.01 -0.04 0.54 -0.07 0.01 -0.15 0.02 13 1 0.00 0.00 0.00 0.01 0.21 0.51 -0.00 -0.05 -0.12 14 6 0.04 -0.01 0.03 -0.00 0.02 0.01 -0.00 -0.01 -0.00 15 1 -0.39 -0.18 0.29 0.00 0.01 0.00 0.00 -0.00 -0.00 16 1 -0.05 0.60 -0.05 0.01 -0.16 0.02 -0.00 0.04 -0.00 17 1 -0.03 -0.25 -0.54 -0.01 -0.06 -0.15 0.00 0.02 0.04 18 1 -0.00 0.07 -0.01 -0.02 0.30 -0.04 0.01 -0.13 0.02 19 1 0.00 -0.01 -0.03 0.01 0.13 0.31 -0.00 -0.03 -0.08 20 1 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.20 -0.03 21 1 0.00 0.00 0.00 0.00 0.07 0.16 0.02 0.33 0.78 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 1 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 -0.00 0.00 28 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 -- 3068.5134 3084.1366 3100.3241 Red. masses -- 1.0631 1.0992 1.1029 Frc consts -- 5.8975 6.1601 6.2462 IR Inten -- 46.5629 79.2487 108.1815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.02 -0.00 -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 0.04 -0.02 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 1 -0.42 0.07 -0.23 -0.02 0.00 -0.01 -0.00 0.00 -0.00 5 1 -0.03 0.16 0.79 -0.00 0.01 0.04 -0.00 0.00 0.00 6 1 0.00 0.00 -0.03 0.00 -0.00 -0.02 0.00 -0.00 -0.00 7 6 -0.00 0.01 0.00 0.00 -0.08 -0.02 0.00 -0.00 -0.00 8 1 0.01 -0.13 0.01 -0.06 0.81 -0.09 -0.00 0.04 -0.01 9 1 -0.00 -0.01 -0.03 0.01 0.13 0.32 0.00 0.01 0.02 10 6 -0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.00 11 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 12 1 0.00 -0.03 0.00 -0.00 0.08 -0.01 -0.01 0.18 -0.02 13 1 -0.00 -0.01 -0.03 0.00 0.03 0.06 0.01 0.07 0.16 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.08 -0.04 15 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 16 1 -0.00 0.01 -0.00 0.01 -0.07 0.01 -0.07 0.67 -0.08 17 1 0.00 0.01 0.01 -0.00 -0.03 -0.06 0.04 0.27 0.62 18 1 0.00 -0.05 0.01 -0.02 0.19 -0.02 -0.00 0.06 -0.01 19 1 -0.00 -0.01 -0.02 0.01 0.07 0.15 -0.00 0.02 0.05 20 1 -0.00 0.06 -0.01 -0.01 0.14 -0.02 0.00 0.01 -0.00 21 1 0.01 0.11 0.27 0.00 0.12 0.28 -0.00 0.00 0.01 22 1 0.00 0.01 -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 1 -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 -0.00 0.00 28 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 -- 3105.0524 3130.2652 3182.5300 Red. masses -- 1.1020 1.1029 1.0895 Frc consts -- 6.2602 6.3675 6.5016 IR Inten -- 68.5519 41.6292 27.8783 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 0.01 -0.00 0.00 -0.08 3 6 -0.00 -0.00 -0.00 -0.06 0.00 -0.07 -0.01 -0.00 -0.01 4 1 0.00 -0.00 0.00 0.75 -0.15 0.38 0.12 -0.02 0.06 5 1 -0.00 0.00 0.00 -0.03 0.11 0.47 -0.01 0.02 0.10 6 1 0.00 0.00 0.00 -0.00 -0.00 -0.17 0.02 0.00 0.98 7 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.00 0.06 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.00 -0.02 -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 14 6 -0.05 -0.04 0.07 0.00 0.00 -0.00 0.00 0.00 0.00 15 1 0.65 0.29 -0.46 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 -0.05 0.36 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.03 -0.16 -0.32 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 21 1 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.02 0.04 22 1 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.01 -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 1 -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 0.01 28 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 1 and mass 1.00783 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 35 and mass 78.91834 Molecular mass: 209.05410 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2921.069293 4145.445465 6742.813757 X 0.991288 0.131693 0.002128 Y -0.131710 0.991163 0.015738 Z -0.000036 -0.015881 0.999874 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02965 0.02089 0.01285 Rotational constants (GHZ): 0.61784 0.43536 0.26765 1 imaginary frequencies ignored. Zero-point vibrational energy 637834.8 (Joules/Mol) 152.44618 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.97 70.09 89.43 109.12 114.58 (Kelvin) 141.46 178.93 208.97 213.33 229.96 259.85 310.68 359.51 399.78 466.38 614.72 641.72 717.68 861.89 1061.96 1094.88 1194.82 1209.50 1287.91 1350.94 1383.30 1417.41 1465.93 1491.55 1531.36 1543.88 1581.36 1644.52 1683.66 1721.34 1723.49 1733.38 1790.71 1798.45 1836.80 1881.39 1923.34 1925.37 1932.63 1998.95 2043.05 2056.01 2062.26 2081.76 2146.01 2156.42 2162.42 2176.94 2179.13 2186.55 2187.89 2197.20 2211.61 2231.29 2289.21 3982.27 4020.73 4073.82 4310.17 4330.75 4343.63 4350.92 4367.14 4370.38 4398.10 4405.08 4414.91 4437.38 4460.67 4467.48 4503.75 4578.95 Zero-point correction= 0.242938 (Hartree/Particle) Thermal correction to Energy= 0.257498 Thermal correction to Enthalpy= 0.258442 Thermal correction to Gibbs Free Energy= 0.198579 Sum of electronic and zero-point Energies= -2962.455518 Sum of electronic and thermal Energies= -2962.440959 Sum of electronic and thermal Enthalpies= -2962.440015 Sum of electronic and thermal Free Energies= -2962.499877 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 161.582 48.670 125.991 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.916 Rotational 0.889 2.981 32.768 Vibrational 159.805 42.709 51.308 Vibration 1 0.594 1.983 5.662 Vibration 2 0.595 1.978 4.869 Vibration 3 0.597 1.972 4.388 Vibration 4 0.599 1.965 3.996 Vibration 5 0.600 1.963 3.900 Vibration 6 0.604 1.950 3.487 Vibration 7 0.610 1.929 3.031 Vibration 8 0.617 1.908 2.734 Vibration 9 0.618 1.905 2.694 Vibration 10 0.622 1.892 2.552 Vibration 11 0.630 1.866 2.322 Vibration 12 0.645 1.817 1.993 Vibration 13 0.663 1.763 1.731 Vibration 14 0.679 1.714 1.547 Vibration 15 0.709 1.627 1.289 Vibration 16 0.789 1.411 0.868 Vibration 17 0.805 1.370 0.808 Vibration 18 0.854 1.253 0.661 Vibration 19 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.456954D-91 -91.340127 -210.318415 Total V=0 0.253338D+21 20.403701 46.981258 Vib (Bot) 0.118907-105 -105.924792 -243.900847 Vib (Bot) 1 0.634135D+01 0.802182 1.847091 Vib (Bot) 2 0.424425D+01 0.627801 1.445566 Vib (Bot) 3 0.332154D+01 0.521339 1.200427 Vib (Bot) 4 0.271705D+01 0.434098 0.999547 Vib (Bot) 5 0.258617D+01 0.412657 0.950179 Vib (Bot) 6 0.208806D+01 0.319744 0.736238 Vib (Bot) 7 0.164156D+01 0.215258 0.495650 Vib (Bot) 8 0.139795D+01 0.145490 0.335004 Vib (Bot) 9 0.136820D+01 0.136150 0.313498 Vib (Bot) 10 0.126493D+01 0.102066 0.235015 Vib (Bot) 11 0.111188D+01 0.046057 0.106051 Vib (Bot) 12 0.917580D+00 -0.037356 -0.086015 Vib (Bot) 13 0.781134D+00 -0.107274 -0.247008 Vib (Bot) 14 0.692716D+00 -0.159445 -0.367136 Vib (Bot) 15 0.578475D+00 -0.237715 -0.547360 Vib (Bot) 16 0.408688D+00 -0.388608 -0.894803 Vib (Bot) 17 0.385724D+00 -0.413723 -0.952633 Vib (Bot) 18 0.329836D+00 -0.481702 -1.109159 Vib (Bot) 19 0.249508D+00 -0.602916 -1.388265 Vib (V=0) 0.659229D+06 5.819036 13.398826 Vib (V=0) 1 0.686103D+01 0.836389 1.925857 Vib (V=0) 2 0.477360D+01 0.678846 1.563101 Vib (V=0) 3 0.385896D+01 0.586470 1.350397 Vib (V=0) 4 0.326267D+01 0.513574 1.182547 Vib (V=0) 5 0.313406D+01 0.496108 1.142330 Vib (V=0) 6 0.264709D+01 0.422769 0.973463 Vib (V=0) 7 0.221602D+01 0.345574 0.795714 Vib (V=0) 8 0.198467D+01 0.297689 0.685454 Vib (V=0) 9 0.195670D+01 0.291525 0.671260 Vib (V=0) 10 0.186016D+01 0.269551 0.620664 Vib (V=0) 11 0.171913D+01 0.235308 0.541818 Vib (V=0) 12 0.154497D+01 0.188919 0.435002 Vib (V=0) 13 0.142745D+01 0.154562 0.355892 Vib (V=0) 14 0.135432D+01 0.131720 0.303296 Vib (V=0) 15 0.126461D+01 0.101958 0.234766 Vib (V=0) 16 0.114578D+01 0.059100 0.136082 Vib (V=0) 17 0.113149D+01 0.053652 0.123538 Vib (V=0) 18 0.109899D+01 0.040995 0.094394 Vib (V=0) 19 0.105880D+01 0.024813 0.057133 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118807D+09 8.074842 18.593011 Rotational 0.323462D+07 6.509823 14.989421 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003870 -0.000005131 0.000001501 2 6 -0.000005592 0.000003620 0.000001199 3 6 0.000001485 -0.000005329 -0.000001525 4 1 -0.000000571 -0.000001673 0.000000818 5 1 -0.000005312 -0.000006400 0.000000535 6 1 0.000002104 0.000008042 -0.000000508 7 6 -0.000002301 0.000002094 -0.000000283 8 1 -0.000004145 0.000005460 0.000000798 9 1 0.000000697 0.000005033 0.000000910 10 6 -0.000001553 0.000001620 0.000001024 11 6 -0.000001480 0.000004409 0.000000757 12 1 -0.000004861 0.000006760 0.000001745 13 1 0.000001487 0.000006670 -0.000000002 14 6 -0.000001451 0.000002197 0.000000953 15 1 -0.000001554 0.000004605 0.000000745 16 1 0.000001251 -0.000000642 -0.000000633 17 1 -0.000004903 -0.000000579 0.000001940 18 1 0.000001065 -0.000002440 -0.000001036 19 1 -0.000005978 -0.000002882 0.000002517 20 1 -0.000000381 -0.000001963 -0.000001762 21 1 -0.000003398 -0.000003269 0.000003339 22 1 0.000002014 -0.000007018 0.000005467 23 8 0.000005081 -0.000005869 -0.000004383 24 6 0.000009686 -0.000004458 -0.000005798 25 1 0.000011808 -0.000004995 -0.000003865 26 1 0.000013322 -0.000002699 -0.000004202 27 1 0.000007416 -0.000000260 -0.000005109 28 35 -0.000010065 0.000005098 0.000004859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013322 RMS 0.000004339 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003887 RMS 0.000001002 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 --- -0.02934 0.00163 0.00226 0.00248 0.00262 Eigenvalues --- 0.00300 0.00329 0.00465 0.00829 0.01410 Eigenvalues --- 0.02996 0.03175 0.03310 0.03404 0.03544 Eigenvalues --- 0.03648 0.03927 0.03964 0.04022 0.04086 Eigenvalues --- 0.04099 0.04715 0.04717 0.04781 0.04898 Eigenvalues --- 0.05656 0.07000 0.07272 0.07471 0.07718 Eigenvalues --- 0.08075 0.09114 0.09474 0.09530 0.09652 Eigenvalues --- 0.10580 0.11379 0.11591 0.12008 0.12505 Eigenvalues --- 0.12779 0.13114 0.13501 0.14001 0.14029 Eigenvalues --- 0.15703 0.16150 0.18308 0.18606 0.18949 Eigenvalues --- 0.19556 0.20199 0.21586 0.23092 0.26996 Eigenvalues --- 0.27433 0.27787 0.28272 0.28507 0.28949 Eigenvalues --- 0.30203 0.31777 0.32168 0.32278 0.32430 Eigenvalues --- 0.32742 0.33105 0.33351 0.33527 0.33566 Eigenvalues --- 0.33665 0.33744 0.33956 0.34456 0.34512 Eigenvalues --- 0.35779 0.38595 0.42720 Eigenvectors required to have negative eigenvalues: R23 R7 R10 D20 R5 1 0.70270 -0.49022 -0.36373 -0.12443 0.11973 A50 D22 D26 A18 D2 1 -0.10507 0.09860 -0.08239 0.08203 -0.07962 Angle between quadratic step and forces= 37.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054214 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85390 0.00000 0.00000 -0.00001 -0.00001 2.85388 R2 2.89276 -0.00000 0.00000 -0.00000 -0.00000 2.89276 R3 2.08483 0.00000 0.00000 0.00001 0.00001 2.08484 R4 2.07453 0.00000 0.00000 0.00000 0.00000 2.07454 R5 2.72704 0.00000 0.00000 -0.00001 -0.00001 2.72703 R6 2.05537 0.00000 0.00000 -0.00001 -0.00001 2.05537 R7 4.49138 0.00000 0.00000 0.00020 0.00020 4.49158 R8 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R9 2.07181 0.00000 0.00000 -0.00000 -0.00000 2.07180 R10 2.36378 -0.00000 0.00000 -0.00003 -0.00003 2.36375 R11 2.07279 -0.00000 0.00000 -0.00001 -0.00001 2.07278 R12 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R13 2.89839 -0.00000 0.00000 -0.00000 -0.00000 2.89838 R14 2.89892 -0.00000 0.00000 -0.00000 -0.00000 2.89892 R15 2.07944 0.00000 0.00000 -0.00000 -0.00000 2.07944 R16 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 R17 2.07749 0.00000 0.00000 -0.00000 -0.00000 2.07749 R18 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 R19 2.89552 -0.00000 0.00000 -0.00000 -0.00000 2.89552 R20 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 R21 2.07342 -0.00000 0.00000 -0.00000 -0.00000 2.07342 R22 2.07343 0.00000 0.00000 0.00000 0.00000 2.07343 R23 2.70182 0.00000 0.00000 0.00010 0.00010 2.70192 R24 2.59188 -0.00000 0.00000 -0.00001 -0.00001 2.59186 R25 2.11429 -0.00000 0.00000 0.00001 0.00001 2.11431 R26 2.10845 -0.00000 0.00000 -0.00001 -0.00001 2.10844 R27 2.12026 0.00000 0.00000 0.00000 0.00000 2.12027 A1 2.03062 0.00000 0.00000 0.00005 0.00005 2.03067 A2 1.81368 -0.00000 0.00000 -0.00002 -0.00002 1.81366 A3 1.90890 -0.00000 0.00000 -0.00001 -0.00001 1.90890 A4 1.92011 -0.00000 0.00000 -0.00003 -0.00003 1.92008 A5 1.93021 0.00000 0.00000 0.00002 0.00002 1.93023 A6 1.84877 0.00000 0.00000 -0.00002 -0.00002 1.84874 A7 2.04592 -0.00000 0.00000 -0.00001 -0.00001 2.04590 A8 2.00029 0.00000 0.00000 0.00002 0.00002 2.00032 A9 1.80645 0.00000 0.00000 0.00002 0.00002 1.80647 A10 2.02016 -0.00000 0.00000 0.00003 0.00003 2.02019 A11 1.92410 -0.00000 0.00000 -0.00005 -0.00005 1.92405 A12 1.59363 0.00000 0.00000 -0.00003 -0.00003 1.59360 A13 1.99754 -0.00000 0.00000 0.00002 0.00002 1.99756 A14 1.98263 0.00000 0.00000 -0.00001 -0.00001 1.98262 A15 1.82232 -0.00000 0.00000 -0.00001 -0.00001 1.82231 A16 1.93106 -0.00000 0.00000 0.00001 0.00001 1.93107 A17 1.91038 -0.00000 0.00000 -0.00010 -0.00010 1.91028 A18 1.80508 0.00000 0.00000 0.00009 0.00009 1.80516 A19 1.90057 -0.00000 0.00000 -0.00000 -0.00000 1.90057 A20 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A21 1.97163 0.00000 0.00000 0.00000 0.00000 1.97163 A22 1.85850 0.00000 0.00000 -0.00001 -0.00001 1.85849 A23 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A24 1.90700 0.00000 0.00000 0.00000 0.00000 1.90701 A25 1.97943 -0.00000 0.00000 -0.00001 -0.00001 1.97942 A26 1.91106 0.00000 0.00000 0.00001 0.00001 1.91107 A27 1.90743 -0.00000 0.00000 0.00000 0.00000 1.90743 A28 1.90616 -0.00000 0.00000 0.00001 0.00001 1.90616 A29 1.90472 -0.00000 0.00000 -0.00001 -0.00001 1.90471 A30 1.85061 0.00000 0.00000 0.00001 0.00001 1.85062 A31 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A32 1.90596 -0.00000 0.00000 0.00000 0.00000 1.90596 A33 1.97650 0.00000 0.00000 0.00000 0.00000 1.97650 A34 1.85137 0.00000 0.00000 -0.00000 -0.00000 1.85137 A35 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A36 1.91018 0.00000 0.00000 0.00000 0.00000 1.91018 A37 1.94525 -0.00000 0.00000 -0.00000 -0.00000 1.94524 A38 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A39 1.93964 -0.00000 0.00000 0.00000 0.00000 1.93964 A40 1.87979 -0.00000 0.00000 0.00000 0.00000 1.87979 A41 1.87974 -0.00000 0.00000 -0.00000 -0.00000 1.87974 A42 1.87669 0.00000 0.00000 0.00000 0.00000 1.87669 A43 1.79909 -0.00000 0.00000 -0.00001 -0.00001 1.79909 A44 1.99953 0.00000 0.00000 0.00003 0.00003 1.99957 A45 1.98571 0.00000 0.00000 -0.00004 -0.00004 1.98567 A46 1.98052 -0.00000 0.00000 0.00001 0.00001 1.98053 A47 1.83484 -0.00000 0.00000 0.00000 0.00000 1.83484 A48 1.82383 0.00000 0.00000 -0.00002 -0.00002 1.82382 A49 1.82107 0.00000 0.00000 0.00001 0.00001 1.82107 A50 3.05824 0.00000 0.00000 -0.00009 -0.00009 3.05816 A51 3.17327 -0.00000 0.00000 -0.00004 -0.00004 3.17323 D1 -3.00998 -0.00000 0.00000 -0.00040 -0.00040 -3.01038 D2 -0.55576 -0.00000 0.00000 -0.00034 -0.00034 -0.55610 D3 1.15126 0.00000 0.00000 -0.00035 -0.00035 1.15091 D4 -0.89680 -0.00000 0.00000 -0.00043 -0.00043 -0.89723 D5 1.55741 -0.00000 0.00000 -0.00036 -0.00036 1.55705 D6 -3.01875 -0.00000 0.00000 -0.00038 -0.00038 -3.01913 D7 1.07114 -0.00000 0.00000 -0.00047 -0.00047 1.07067 D8 -2.75783 -0.00000 0.00000 -0.00040 -0.00040 -2.75823 D9 -1.05081 -0.00000 0.00000 -0.00041 -0.00041 -1.05122 D10 -1.06265 -0.00000 0.00000 -0.00045 -0.00045 -1.06310 D11 0.95967 -0.00000 0.00000 -0.00046 -0.00046 0.95921 D12 3.08489 -0.00000 0.00000 -0.00046 -0.00046 3.08443 D13 -3.11823 -0.00000 0.00000 -0.00044 -0.00044 -3.11866 D14 -1.09591 -0.00000 0.00000 -0.00045 -0.00045 -1.09635 D15 1.02931 -0.00000 0.00000 -0.00044 -0.00044 1.02888 D16 1.12870 -0.00000 0.00000 -0.00041 -0.00041 1.12830 D17 -3.13216 -0.00000 0.00000 -0.00042 -0.00042 -3.13258 D18 -1.00694 -0.00000 0.00000 -0.00041 -0.00041 -1.00735 D19 3.13088 0.00000 0.00000 0.00020 0.00020 3.13109 D20 -0.91123 0.00000 0.00000 0.00023 0.00023 -0.91100 D21 1.04267 0.00000 0.00000 0.00032 0.00032 1.04299 D22 0.68440 0.00000 0.00000 0.00014 0.00014 0.68453 D23 2.92547 0.00000 0.00000 0.00016 0.00016 2.92563 D24 -1.40382 0.00000 0.00000 0.00026 0.00026 -1.40356 D25 -1.09273 0.00000 0.00000 0.00018 0.00018 -1.09254 D26 1.14835 0.00000 0.00000 0.00021 0.00021 1.14855 D27 3.10225 0.00000 0.00000 0.00030 0.00030 3.10255 D28 0.94743 -0.00000 0.00000 -0.00041 -0.00041 0.94702 D29 -1.19864 -0.00000 0.00000 -0.00036 -0.00036 -1.19900 D30 3.00840 -0.00000 0.00000 -0.00040 -0.00040 3.00800 D31 3.13770 -0.00000 0.00000 -0.00015 -0.00015 3.13755 D32 -1.01166 -0.00000 0.00000 -0.00015 -0.00015 -1.01181 D33 1.00839 0.00000 0.00000 -0.00013 -0.00013 1.00825 D34 1.01165 -0.00000 0.00000 -0.00015 -0.00015 1.01149 D35 -3.13772 -0.00000 0.00000 -0.00015 -0.00015 -3.13786 D36 -1.11767 0.00000 0.00000 -0.00014 -0.00014 -1.11780 D37 -1.02138 -0.00000 0.00000 -0.00015 -0.00015 -1.02153 D38 1.11244 -0.00000 0.00000 -0.00014 -0.00014 1.11230 D39 3.13249 0.00000 0.00000 -0.00013 -0.00013 3.13236 D40 -1.00483 -0.00000 0.00000 -0.00015 -0.00015 -1.00498 D41 1.01191 -0.00000 0.00000 -0.00015 -0.00015 1.01176 D42 -3.13801 -0.00000 0.00000 -0.00015 -0.00015 -3.13816 D43 -3.14137 -0.00000 0.00000 -0.00016 -0.00016 -3.14153 D44 -1.12463 -0.00000 0.00000 -0.00016 -0.00016 -1.12479 D45 1.00863 -0.00000 0.00000 -0.00016 -0.00016 1.00847 D46 1.12600 -0.00000 0.00000 -0.00016 -0.00016 1.12583 D47 -3.14045 -0.00000 0.00000 -0.00017 -0.00017 -3.14062 D48 -1.00719 -0.00000 0.00000 -0.00016 -0.00016 -1.00735 D49 3.14074 -0.00000 0.00000 -0.00008 -0.00008 3.14066 D50 -1.04546 -0.00000 0.00000 -0.00008 -0.00008 -1.04554 D51 1.04385 -0.00000 0.00000 -0.00008 -0.00008 1.04377 D52 1.01076 -0.00000 0.00000 -0.00008 -0.00008 1.01069 D53 3.10775 -0.00000 0.00000 -0.00007 -0.00007 3.10767 D54 -1.08613 -0.00000 0.00000 -0.00007 -0.00007 -1.08620 D55 -1.01154 -0.00000 0.00000 -0.00007 -0.00007 -1.01162 D56 1.08545 -0.00000 0.00000 -0.00007 -0.00007 1.08537 D57 -3.10843 -0.00000 0.00000 -0.00007 -0.00007 -3.10850 D58 1.86737 -0.00000 0.00000 -0.00104 -0.00104 1.86633 D59 -2.30413 -0.00000 0.00000 -0.00105 -0.00105 -2.30518 D60 -0.22543 -0.00000 0.00000 -0.00105 -0.00105 -0.22648 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002750 0.001800 NO RMS Displacement 0.000542 0.001200 YES Predicted change in Energy=-1.307299D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5102 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5308 -DE/DX = 0.0 ! ! R3 R(1,20) 1.1032 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0978 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4431 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0877 -DE/DX = 0.0 ! ! R7 R(2,28) 2.3767 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0934 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0964 -DE/DX = 0.0 ! ! R10 R(3,22) 1.2509 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0969 -DE/DX = 0.0 ! ! R12 R(7,9) 1.1003 -DE/DX = 0.0 ! ! R13 R(7,10) 1.5338 -DE/DX = 0.0 ! ! R14 R(10,11) 1.534 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1004 -DE/DX = 0.0 ! ! R16 R(10,19) 1.1005 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0994 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0994 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5322 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0972 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0972 -DE/DX = 0.0 ! ! R23 R(22,23) 1.4297 -DE/DX = 0.0 ! ! R24 R(23,24) 1.3716 -DE/DX = 0.0 ! ! R25 R(24,25) 1.1188 -DE/DX = 0.0 ! ! R26 R(24,26) 1.1157 -DE/DX = 0.0 ! ! R27 R(24,27) 1.122 -DE/DX = 0.0 ! ! A1 A(2,1,7) 116.3458 -DE/DX = 0.0 ! ! A2 A(2,1,20) 103.9163 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.3721 -DE/DX = 0.0 ! ! A4 A(7,1,20) 110.0141 -DE/DX = 0.0 ! ! A5 A(7,1,21) 110.5927 -DE/DX = 0.0 ! ! A6 A(20,1,21) 105.9265 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.2223 -DE/DX = 0.0 ! ! A8 A(1,2,6) 114.6083 -DE/DX = 0.0 ! ! A9 A(1,2,28) 103.5019 -DE/DX = 0.0 ! ! A10 A(3,2,6) 115.7467 -DE/DX = 0.0 ! ! A11 A(3,2,28) 110.2426 -DE/DX = 0.0 ! ! A12 A(6,2,28) 91.3083 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.4507 -DE/DX = 0.0 ! ! A14 A(2,3,5) 113.5965 -DE/DX = 0.0 ! ! A15 A(2,3,22) 104.4111 -DE/DX = 0.0 ! ! A16 A(4,3,5) 110.6417 -DE/DX = 0.0 ! ! A17 A(4,3,22) 109.4568 -DE/DX = 0.0 ! ! A18 A(5,3,22) 103.4234 -DE/DX = 0.0 ! ! A19 A(1,7,8) 108.8945 -DE/DX = 0.0 ! ! A20 A(1,7,9) 109.1498 -DE/DX = 0.0 ! ! A21 A(1,7,10) 112.9658 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.4844 -DE/DX = 0.0 ! ! A23 A(8,7,10) 109.874 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.2632 -DE/DX = 0.0 ! ! A25 A(7,10,11) 113.4131 -DE/DX = 0.0 ! ! A26 A(7,10,18) 109.4956 -DE/DX = 0.0 ! ! A27 A(7,10,19) 109.2877 -DE/DX = 0.0 ! ! A28 A(11,10,18) 109.2146 -DE/DX = 0.0 ! ! A29 A(11,10,19) 109.1323 -DE/DX = 0.0 ! ! A30 A(18,10,19) 106.0322 -DE/DX = 0.0 ! ! A31 A(10,11,12) 109.1453 -DE/DX = 0.0 ! ! A32 A(10,11,13) 109.2033 -DE/DX = 0.0 ! ! A33 A(10,11,14) 113.2449 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.0756 -DE/DX = 0.0 ! ! A35 A(12,11,14) 109.4748 -DE/DX = 0.0 ! ! A36 A(13,11,14) 109.4454 -DE/DX = 0.0 ! ! A37 A(11,14,15) 111.4545 -DE/DX = 0.0 ! ! A38 A(11,14,16) 111.1371 -DE/DX = 0.0 ! ! A39 A(11,14,17) 111.1334 -DE/DX = 0.0 ! ! A40 A(15,14,16) 107.704 -DE/DX = 0.0 ! ! A41 A(15,14,17) 107.7014 -DE/DX = 0.0 ! ! A42 A(16,14,17) 107.5265 -DE/DX = 0.0 ! ! A43 A(22,23,24) 103.0804 -DE/DX = 0.0 ! ! A44 A(23,24,25) 114.5649 -DE/DX = 0.0 ! ! A45 A(23,24,26) 113.7727 -DE/DX = 0.0 ! ! A46 A(23,24,27) 113.4752 -DE/DX = 0.0 ! ! A47 A(25,24,26) 105.1284 -DE/DX = 0.0 ! ! A48 A(25,24,27) 104.498 -DE/DX = 0.0 ! ! A49 A(26,24,27) 104.3394 -DE/DX = 0.0 ! ! A50 L(3,22,23,7,-1) 175.2244 -DE/DX = 0.0 ! ! A51 L(3,22,23,7,-2) 181.8151 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -172.459 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -31.8428 -DE/DX = 0.0 ! ! D3 D(7,1,2,28) 65.9622 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) -51.3829 -DE/DX = 0.0 ! ! D5 D(20,1,2,6) 89.2333 -DE/DX = 0.0 ! ! D6 D(20,1,2,28) -172.9617 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 61.3719 -DE/DX = 0.0 ! ! D8 D(21,1,2,6) -158.0119 -DE/DX = 0.0 ! ! D9 D(21,1,2,28) -60.2069 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -60.8852 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 54.9852 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) 176.7513 -DE/DX = 0.0 ! ! D13 D(20,1,7,8) -178.6612 -DE/DX = 0.0 ! ! D14 D(20,1,7,9) -62.7908 -DE/DX = 0.0 ! ! D15 D(20,1,7,10) 58.9754 -DE/DX = 0.0 ! ! D16 D(21,1,7,8) 64.6699 -DE/DX = 0.0 ! ! D17 D(21,1,7,9) -179.4597 -DE/DX = 0.0 ! ! D18 D(21,1,7,10) -57.6936 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 179.3864 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -52.2096 -DE/DX = 0.0 ! ! D21 D(1,2,3,22) 59.7406 -DE/DX = 0.0 ! ! D22 D(6,2,3,4) 39.213 -DE/DX = 0.0 ! ! D23 D(6,2,3,5) 167.617 -DE/DX = 0.0 ! ! D24 D(6,2,3,22) -80.4328 -DE/DX = 0.0 ! ! D25 D(28,2,3,4) -62.6086 -DE/DX = 0.0 ! ! D26 D(28,2,3,5) 65.7954 -DE/DX = 0.0 ! ! D27 D(28,2,3,22) 177.7456 -DE/DX = 0.0 ! ! D28 D(2,3,23,24) 54.2836 -DE/DX = 0.0 ! ! D29 D(4,3,23,24) -68.6772 -DE/DX = 0.0 ! ! D30 D(5,3,23,24) 172.3684 -DE/DX = 0.0 ! ! D31 D(1,7,10,11) 179.777 -DE/DX = 0.0 ! ! D32 D(1,7,10,18) -57.964 -DE/DX = 0.0 ! ! D33 D(1,7,10,19) 57.7763 -DE/DX = 0.0 ! ! D34 D(8,7,10,11) 57.9631 -DE/DX = 0.0 ! ! D35 D(8,7,10,18) -179.7779 -DE/DX = 0.0 ! ! D36 D(8,7,10,19) -64.0376 -DE/DX = 0.0 ! ! D37 D(9,7,10,11) -58.5208 -DE/DX = 0.0 ! ! D38 D(9,7,10,18) 63.7383 -DE/DX = 0.0 ! ! D39 D(9,7,10,19) 179.4785 -DE/DX = 0.0 ! ! D40 D(7,10,11,12) -57.5724 -DE/DX = 0.0 ! ! D41 D(7,10,11,13) 57.9782 -DE/DX = 0.0 ! ! D42 D(7,10,11,14) -179.7949 -DE/DX = 0.0 ! ! D43 D(18,10,11,12) -179.9873 -DE/DX = 0.0 ! ! D44 D(18,10,11,13) -64.4367 -DE/DX = 0.0 ! ! D45 D(18,10,11,14) 57.7902 -DE/DX = 0.0 ! ! D46 D(19,10,11,12) 64.5148 -DE/DX = 0.0 ! ! D47 D(19,10,11,13) -179.9346 -DE/DX = 0.0 ! ! D48 D(19,10,11,14) -57.7077 -DE/DX = 0.0 ! ! D49 D(10,11,14,15) 179.951 -DE/DX = 0.0 ! ! D50 D(10,11,14,16) -59.9005 -DE/DX = 0.0 ! ! D51 D(10,11,14,17) 59.8082 -DE/DX = 0.0 ! ! D52 D(12,11,14,15) 57.9123 -DE/DX = 0.0 ! ! D53 D(12,11,14,16) 178.0609 -DE/DX = 0.0 ! ! D54 D(12,11,14,17) -62.2304 -DE/DX = 0.0 ! ! D55 D(13,11,14,15) -57.9571 -DE/DX = 0.0 ! ! D56 D(13,11,14,16) 62.1914 -DE/DX = 0.0 ! ! D57 D(13,11,14,17) -178.0999 -DE/DX = 0.0 ! ! D58 D(22,23,24,25) 106.9922 -DE/DX = 0.0 ! ! D59 D(22,23,24,26) -132.0169 -DE/DX = 0.0 ! ! D60 D(22,23,24,27) -12.916 -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 0.372784D+01 0.947523D+01 0.316060D+02 x -0.261954D+01 -0.665821D+01 -0.222094D+02 y -0.714743D+00 -0.181670D+01 -0.605984D+01 z -0.255420D+01 -0.649213D+01 -0.216554D+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 0.174082D+03 0.257963D+02 0.287023D+02 aniso 0.111693D+03 0.165512D+02 0.184157D+02 xx 0.164869D+03 0.244311D+02 0.271832D+02 yx 0.519098D+02 0.769223D+01 0.855876D+01 yy 0.213333D+03 0.316127D+02 0.351739D+02 zx 0.179369D+01 0.265797D+00 0.295739D+00 zy -0.140261D+02 -0.207845D+01 -0.231259D+01 zz 0.144045D+03 0.213452D+02 0.237497D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00515345 0.19536010 -0.05218722 6 -1.99381673 0.72460169 -2.02952296 6 -1.14910582 0.98815875 -4.60901255 1 -2.66021708 1.34975144 -5.97108381 1 0.38780500 2.35773704 -4.84255210 1 -3.75567899 -0.30090679 -1.76735027 6 -0.96846635 -0.41112587 2.60718909 1 -2.04309727 1.21242382 3.31831257 1 -2.30309030 -2.00204818 2.50284773 6 1.16185324 -1.07000232 4.45874478 6 0.21863419 -1.67134290 7.13315343 1 -0.85487707 -0.04722752 7.85826734 1 -1.12349248 -3.25478783 7.04450900 6 2.35333987 -2.31928217 8.97902502 1 1.61876953 -2.73721562 10.87044340 1 3.42001129 -3.97707808 8.33636949 1 3.69186798 -0.74571228 9.15605831 1 2.23642189 -2.69457321 3.73063077 1 2.50665961 0.51364044 4.55030150 1 1.04407974 -1.43441433 -0.81995891 1 1.34660344 1.76808253 0.00243533 1 -0.12018503 -1.08122147 -5.10544928 8 1.13410751 -3.44982004 -5.44650600 6 -0.69745755 -5.17742975 -4.83123806 1 -1.51023140 -6.22169230 -6.48022480 1 -0.04034455 -6.67544068 -3.50092974 1 -2.37855602 -4.31854672 -3.86596759 35 -3.88723212 4.54436088 -0.61639201 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.372784D+01 0.947523D+01 0.316060D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.372784D+01 0.947523D+01 0.316060D+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 0.174082D+03 0.257963D+02 0.287023D+02 aniso 0.111693D+03 0.165512D+02 0.184157D+02 xx 0.145670D+03 0.215860D+02 0.240177D+02 yx -0.389184D+02 -0.576712D+01 -0.641678D+01 yy 0.207673D+03 0.307740D+02 0.342407D+02 zx -0.160447D+02 -0.237758D+01 -0.264541D+01 zy 0.374855D+02 0.555478D+01 0.618053D+01 zz 0.168904D+03 0.250290D+02 0.278485D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C8H18Br1O1(1-)\BESSELMAN\22- Sep-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\C8H18OBr(-1)\\-1,1\C,0.0257430912,-0.0956120171,0.04065930 97\C,0.0394114302,-0.0848097646,1.5507767112\C,1.3257709242,0.00474083 06,2.1986704993\H,1.2822210188,0.0196951475,3.2911200586\H,2.045544455 8,-0.7455270161,1.8508010971\H,-0.7606112835,0.49396804,2.0068221261\C ,-1.3492021643,-0.0107386151,-0.6268906283\H,-1.9469859954,-0.87782777 68,-0.3203989876\H,-1.8770193803,0.8798273524,-0.2541919506\C,-1.26858 72168,0.0523309626,-2.1572310291\C,-2.6413870815,0.1321656342,-2.83718 12034\H,-3.243930452,-0.7366831782,-2.536121108\H,-3.1775317779,1.0175 858812,-2.4666253014\C,-2.5565548485,0.1899649003,-4.3659819814\H,-3.5 523797955,0.2454764294,-4.8210167815\H,-1.9886575866,1.068171066,-4.69 78132924\H,-2.0550417355,-0.6991593493,-4.7682493184\H,-0.6645519368,0 .9216752185,-2.4576427735\H,-0.7325145592,-0.8336005397,-2.5298192335\ H,0.6348264946,0.7815213066,-0.2364804474\H,0.5776880749,-0.9724375166 ,-0.3222299955\H,1.8077601667,1.0827586735,1.7861022003\O,2.3036278699 ,2.2903622323,1.2030335267\C,1.3165248799,3.1996952168,1.4857392805\H, 1.5814480045,3.9419327927,2.2799021206\H,1.0043095234,3.8123424044,0.6 070658263\H,0.3649937584,2.7282956965,1.848016249\Br,-1.0328214747,-2. 1253153693,2.1300303123\\Version=ES64L-G16RevC.01\State=1-A\HF=-2962.6 984566\RMSD=3.463e-09\RMSF=4.339e-06\ZeroPoint=0.2429384\Thermal=0.257 4979\ETot=-2962.4409587\HTot=-2962.4400146\GTot=-2962.4998772\Dipole=- 2.6195433,-0.7147431,-2.5542006\DipoleDeriv=0.105394,-0.114753,0.13696 94,-0.1047745,-0.0065783,0.1609942,0.0073648,0.0897335,-0.1465598,1.47 76151,1.7444128,-0.248115,1.3328519,2.0770874,-0.3830294,0.061227,-0.0 84713,0.5668887,-1.0709777,-1.4671118,-0.0221795,-0.8896983,-1.2289904 ,0.1311003,-0.1796976,0.0160184,-0.0583332,0.0741263,0.0744705,0.00360 28,0.1742371,0.2415971,0.0256981,-0.0761601,-0.0401886,-0.2243557,0.03 70689,0.1854814,0.0228515,0.3148312,0.1476945,-0.0617885,-0.0169898,-0 .1511189,0.0110872,-0.084777,0.0006002,0.0659563,-0.0425452,-0.1618231 ,0.0143516,0.0620398,0.0464055,-0.0143282,0.1119715,-0.0280861,-0.0413 653,-0.0202017,0.2225568,0.0086248,-0.0547867,0.018216,0.0661998,-0.03 57596,-0.0989623,0.0408656,-0.1078046,-0.0677847,0.0309994,0.0404353,0 .0201775,0.042103,-0.0492587,0.1130704,0.0298226,0.1351196,-0.1261628, 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IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 45 minutes 37.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 50.1 seconds. File lengths (MBytes): RWF= 240 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 22 08:15:04 2020.