Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/536142/Gau-3181.inp" -scrdir="/scratch/webmo-13362/536142/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3182. 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-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcAll) SCRF=(PCM,Solvent=ethan 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=4,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 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=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=2,72=4,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------ C8H18OBr(-1) E2 TS ------------------ 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 H 7 B9 1 A8 2 D7 0 C 1 B10 2 A9 3 D8 0 H 11 B11 1 A10 2 D9 0 H 11 B12 1 A11 2 D10 0 H 11 B13 1 A12 2 D11 0 C 1 B14 2 A13 3 D12 0 H 15 B15 1 A14 2 D13 0 H 15 B16 1 A15 2 D14 0 H 15 B17 1 A16 2 D15 0 H 6 B18 2 A17 3 D16 0 O 6 B19 2 A18 3 D17 0 C 20 B20 6 A19 2 D18 0 H 21 B21 20 A20 6 D19 0 C 21 B22 20 A21 22 D20 0 H 23 B23 21 A22 20 D21 0 H 23 B24 21 A23 20 D22 0 H 23 B25 21 A24 20 D23 0 H 21 B26 20 A25 22 D24 0 Br 6 B27 2 A26 3 D25 0 Variables: B1 1.44 B2 1.44187 B3 1.09335 B4 1.09599 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 2.48535 B19 3.32262 B20 1.37668 B21 1.11714 B22 1.54195 B23 1.09812 B24 1.10007 B25 1.09803 B26 1.11874 B27 2.70349 A1 115.15358 A2 114.47849 A3 110.87207 A4 117.20736 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 57.85177 A18 78.42551 A19 121.20014 A20 112.13355 A21 113.11334 A22 110.31709 A23 112.37026 A24 110.15898 A25 112.91045 A26 52.93431 D1 40.63563 D2 -130.37762 D3 178.5996 D4 -139.02006 D5 0. D6 120. D7 -120. D8 -19.02006 D9 -114.17431 D10 5.82569 D11 125.82569 D12 100.97994 D13 114.17431 D14 -125.82569 D15 -5.82569 D16 -30.163 D17 -41.48562 D18 108.53908 D19 89.76656 D20 121.22362 D21 60.84906 D22 -178.34677 D23 -57.61845 D24 -117.24481 D25 122.53429 12 tetrahedral angles replaced. Add virtual bond connecting atoms H19 and C3 Dist= 2.38D+00. Add virtual bond connecting atoms O20 and H19 Dist= 2.69D+00. Add virtual bond connecting atoms Br28 and H8 Dist= 2.71D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.44 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.09 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.09 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4419 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.09 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0934 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.096 calculate D2E/DX2 analytically ! ! R9 R(3,19) 1.2603 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.09 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.09 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(8,28) 1.434 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.09 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.09 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.09 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.09 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.09 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.09 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4216 calculate D2E/DX2 analytically ! ! R21 R(20,21) 1.3767 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.1171 calculate D2E/DX2 analytically ! ! R23 R(21,23) 1.542 calculate D2E/DX2 analytically ! ! R24 R(21,27) 1.1187 calculate D2E/DX2 analytically ! ! R25 R(23,24) 1.0981 calculate D2E/DX2 analytically ! ! R26 R(23,25) 1.1001 calculate D2E/DX2 analytically ! ! R27 R(23,26) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(7,1,11) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(7,1,15) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(11,1,15) 109.4712 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.1536 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 113.8017 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 117.2074 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.4785 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 113.7832 calculate D2E/DX2 analytically ! ! A12 A(2,3,19) 102.9523 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 110.8721 calculate D2E/DX2 analytically ! ! A14 A(4,3,19) 109.8594 calculate D2E/DX2 analytically ! ! A15 A(5,3,19) 103.9969 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 109.4712 calculate D2E/DX2 analytically ! ! A17 A(1,7,9) 109.4712 calculate D2E/DX2 analytically ! ! A18 A(1,7,10) 109.4712 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 109.4712 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 109.4712 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 109.4712 calculate D2E/DX2 analytically ! ! A22 A(7,8,28) 134.401 calculate D2E/DX2 analytically ! ! A23 A(1,11,12) 109.4712 calculate D2E/DX2 analytically ! ! A24 A(1,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A25 A(1,11,14) 109.4712 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A27 A(12,11,14) 109.4712 calculate D2E/DX2 analytically ! ! A28 A(13,11,14) 109.4712 calculate D2E/DX2 analytically ! ! A29 A(1,15,16) 109.4712 calculate D2E/DX2 analytically ! ! A30 A(1,15,17) 109.4712 calculate D2E/DX2 analytically ! ! A31 A(1,15,18) 109.4712 calculate D2E/DX2 analytically ! ! A32 A(16,15,17) 109.4712 calculate D2E/DX2 analytically ! ! A33 A(16,15,18) 109.4712 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 109.4712 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 108.0865 calculate D2E/DX2 analytically ! ! A36 A(20,21,22) 112.1335 calculate D2E/DX2 analytically ! ! A37 A(20,21,23) 113.1133 calculate D2E/DX2 analytically ! ! A38 A(20,21,27) 112.9105 calculate D2E/DX2 analytically ! ! A39 A(22,21,23) 107.0817 calculate D2E/DX2 analytically ! ! A40 A(22,21,27) 104.1188 calculate D2E/DX2 analytically ! ! A41 A(23,21,27) 106.8717 calculate D2E/DX2 analytically ! ! A42 A(21,23,24) 110.3171 calculate D2E/DX2 analytically ! ! A43 A(21,23,25) 112.3703 calculate D2E/DX2 analytically ! ! A44 A(21,23,26) 110.159 calculate D2E/DX2 analytically ! ! A45 A(24,23,25) 108.1772 calculate D2E/DX2 analytically ! ! A46 A(24,23,26) 107.4553 calculate D2E/DX2 analytically ! ! A47 A(25,23,26) 108.2043 calculate D2E/DX2 analytically ! ! A48 L(3,19,20,14,-1) 185.3237 calculate D2E/DX2 analytically ! ! A49 L(3,19,20,14,-2) 186.1601 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -139.0201 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 81.5872 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -19.0201 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,6) -158.4128 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 100.9799 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,6) -38.4128 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) 120.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,10) -120.0 calculate D2E/DX2 analytically ! ! D10 D(11,1,7,8) -120.0 calculate D2E/DX2 analytically ! ! D11 D(11,1,7,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(11,1,7,10) 120.0 calculate D2E/DX2 analytically ! ! D13 D(15,1,7,8) 120.0 calculate D2E/DX2 analytically ! ! D14 D(15,1,7,9) -120.0 calculate D2E/DX2 analytically ! ! D15 D(15,1,7,10) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,12) -114.1743 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,13) 5.8257 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,14) 125.8257 calculate D2E/DX2 analytically ! ! D19 D(7,1,11,12) 5.8257 calculate D2E/DX2 analytically ! ! D20 D(7,1,11,13) 125.8257 calculate D2E/DX2 analytically ! ! D21 D(7,1,11,14) -114.1743 calculate D2E/DX2 analytically ! ! D22 D(15,1,11,12) 125.8257 calculate D2E/DX2 analytically ! ! D23 D(15,1,11,13) -114.1743 calculate D2E/DX2 analytically ! ! D24 D(15,1,11,14) 5.8257 calculate D2E/DX2 analytically ! ! D25 D(2,1,15,16) 114.1743 calculate D2E/DX2 analytically ! ! D26 D(2,1,15,17) -125.8257 calculate D2E/DX2 analytically ! ! D27 D(2,1,15,18) -5.8257 calculate D2E/DX2 analytically ! ! D28 D(7,1,15,16) -5.8257 calculate D2E/DX2 analytically ! ! D29 D(7,1,15,17) 114.1743 calculate D2E/DX2 analytically ! ! D30 D(7,1,15,18) -125.8257 calculate D2E/DX2 analytically ! ! D31 D(11,1,15,16) -125.8257 calculate D2E/DX2 analytically ! ! D32 D(11,1,15,17) -5.8257 calculate D2E/DX2 analytically ! ! D33 D(11,1,15,18) 114.1743 calculate D2E/DX2 analytically ! ! D34 D(1,2,3,4) 40.6356 calculate D2E/DX2 analytically ! ! D35 D(1,2,3,5) 169.5707 calculate D2E/DX2 analytically ! ! D36 D(1,2,3,19) -78.5549 calculate D2E/DX2 analytically ! ! D37 D(6,2,3,4) 178.5996 calculate D2E/DX2 analytically ! ! D38 D(6,2,3,5) -52.4654 calculate D2E/DX2 analytically ! ! D39 D(6,2,3,19) 59.409 calculate D2E/DX2 analytically ! ! D40 D(2,3,20,21) -140.166 calculate D2E/DX2 analytically ! ! D41 D(4,3,20,21) 96.2355 calculate D2E/DX2 analytically ! ! D42 D(5,3,20,21) -22.8029 calculate D2E/DX2 analytically ! ! D43 D(1,7,8,28) 65.7399 calculate D2E/DX2 analytically ! ! D44 D(9,7,8,28) -54.2601 calculate D2E/DX2 analytically ! ! D45 D(10,7,8,28) -174.2601 calculate D2E/DX2 analytically ! ! D46 D(19,20,21,22) 135.4691 calculate D2E/DX2 analytically ! ! D47 D(19,20,21,23) -103.3073 calculate D2E/DX2 analytically ! ! D48 D(19,20,21,27) 18.2242 calculate D2E/DX2 analytically ! ! D49 D(20,21,23,24) 60.8491 calculate D2E/DX2 analytically ! ! D50 D(20,21,23,25) -178.3468 calculate D2E/DX2 analytically ! ! D51 D(20,21,23,26) -57.6185 calculate D2E/DX2 analytically ! ! D52 D(22,21,23,24) -175.1153 calculate D2E/DX2 analytically ! ! D53 D(22,21,23,25) -54.3111 calculate D2E/DX2 analytically ! ! D54 D(22,21,23,26) 66.4172 calculate D2E/DX2 analytically ! ! D55 D(27,21,23,24) -64.0233 calculate D2E/DX2 analytically ! ! D56 D(27,21,23,25) 56.7808 calculate D2E/DX2 analytically ! ! D57 D(27,21,23,26) 177.5091 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= 143 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 1.440000 3 6 0 1.305138 0.000000 2.052860 4 1 0 2.036176 0.648041 1.561896 5 1 0 1.285970 0.181551 3.133543 6 1 0 -0.757134 -0.649108 1.879894 7 6 0 -0.775822 0.673935 -0.363333 8 1 0 -1.293037 1.123226 0.484444 9 1 0 -0.321481 1.458140 -0.968889 10 1 0 -1.488771 0.114376 -0.968889 11 6 0 0.971556 0.334914 -0.363333 12 1 0 0.857243 1.287189 -0.881218 13 1 0 1.651582 0.458998 0.479440 14 1 0 1.377400 -0.406531 -1.051556 15 6 0 -0.195734 -1.008849 -0.363333 16 1 0 -1.154637 -1.028851 -0.881218 17 1 0 0.595187 -1.307000 -1.051556 18 1 0 -0.223486 -1.699546 0.479440 19 1 0 1.664434 -1.203846 1.952320 20 8 0 1.930658 -2.600127 1.975241 21 6 0 2.554709 -2.896742 3.165963 22 1 0 2.135731 -3.815798 3.643237 23 6 0 4.073377 -3.116917 3.015014 24 1 0 4.553928 -2.208024 2.629205 25 1 0 4.554837 -3.381538 3.968074 26 1 0 4.269199 -3.923518 2.296191 27 1 0 2.417383 -2.100561 3.939801 28 35 0 -0.909396 2.027244 1.529419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440000 0.000000 3 C 2.432616 1.441868 0.000000 4 H 2.646789 2.140287 1.093352 0.000000 5 H 3.392016 2.134190 1.095994 1.802913 0.000000 6 H 2.128049 1.090000 2.168923 3.096175 2.536909 7 C 1.090000 2.075596 3.259229 3.408007 4.089202 8 H 1.779963 1.961292 3.236059 3.531340 3.815200 9 H 1.779963 2.834125 3.728677 3.552419 4.587322 10 H 1.779963 2.834125 4.117035 4.372062 4.953145 11 C 1.090000 2.075596 2.461998 2.222155 3.514331 12 H 1.779963 2.789225 3.235163 2.786970 4.186233 13 H 1.779963 1.964963 1.675217 1.164199 2.693494 14 H 1.779963 2.875821 3.131755 2.894174 4.227204 15 C 1.090000 2.075596 3.018010 3.381304 3.980031 16 H 1.779963 2.789225 3.964574 4.354545 4.851798 17 H 1.779963 2.875821 3.442336 3.567740 4.495333 18 H 1.779963 1.964963 2.775031 3.433504 3.586258 19 H 2.833927 2.117087 1.260336 1.928758 1.859529 20 O 3.793373 3.282466 2.675436 3.276062 3.081398 21 C 4.994094 4.230437 3.345376 3.925226 3.329661 22 H 5.691646 4.896521 4.216574 4.926231 4.118335 23 C 5.949611 5.365467 4.278324 4.520691 4.320136 24 H 5.703188 5.198831 3.970161 3.954154 4.079703 25 H 6.922930 6.210676 5.065905 5.326430 4.906887 26 H 6.236389 5.861153 4.923298 5.140500 5.143190 27 H 5.077216 4.062647 3.034796 3.654389 2.671738 28 Br 2.697377 2.223671 3.047601 3.252637 3.286248 6 7 8 9 10 6 H 0.000000 7 C 2.604393 0.000000 8 H 2.318542 1.090000 0.000000 9 H 3.570133 1.090000 1.779963 0.000000 10 H 3.038711 1.090000 1.779963 1.779963 0.000000 11 C 2.998122 1.779963 2.543333 1.816667 2.543333 12 H 3.738877 1.819667 2.552572 1.194278 2.624301 13 H 2.998514 2.578519 3.018610 2.643656 3.475376 14 H 3.634347 2.505478 3.439576 2.523891 2.914294 15 C 2.340225 1.779963 2.543333 2.543333 1.816667 16 H 2.815307 1.819667 2.552572 2.624301 1.194278 17 H 3.294691 2.505478 3.439576 2.914294 2.523891 18 H 1.830156 2.578519 3.018610 3.475376 2.643656 19 H 2.485352 3.852683 4.039376 4.423063 4.495984 20 O 3.322618 4.849067 5.145681 5.496322 5.265826 21 C 4.204062 6.024791 6.177041 6.658413 6.520242 22 H 4.637453 6.684867 6.791787 7.424555 7.060806 23 C 5.541878 7.021290 7.292529 7.491154 7.566388 24 H 5.585613 6.757752 7.062876 7.082136 7.406351 25 H 6.328010 7.976458 8.162488 8.460175 8.551036 26 H 6.013243 7.325427 7.725964 7.790849 7.753680 27 H 4.053084 6.034182 6.008286 6.652891 6.652760 28 Br 2.703493 2.330622 1.434016 2.628891 3.199419 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 H 1.090000 1.779963 0.000000 14 H 1.090000 1.779963 1.779963 0.000000 15 C 1.779963 2.578519 2.505478 1.819667 0.000000 16 H 2.578519 3.067850 3.455424 2.612950 1.090000 17 H 1.819667 2.612950 2.564892 1.192770 1.090000 18 H 2.505478 3.455424 2.859230 2.564892 1.090000 19 H 2.865330 3.858206 2.221394 3.121117 2.976659 20 O 3.873406 4.941943 3.416658 3.778817 3.538734 21 C 5.040427 6.063526 4.392498 5.037328 4.856440 22 H 5.885263 6.938710 5.340215 5.851431 5.419160 23 C 5.740179 6.702260 5.008132 5.581350 5.838021 24 H 5.315563 6.181025 4.489778 5.184950 5.740435 25 H 6.738918 7.680160 5.945517 6.644055 6.852640 26 H 6.006810 6.992056 5.418390 5.651470 5.958522 27 H 5.151594 6.095335 4.371714 5.372610 5.151425 28 Br 3.159822 3.078939 3.181267 4.220678 3.648244 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 19 H 4.000841 3.190173 2.445268 0.000000 20 O 4.488576 3.552064 2.772869 1.421619 0.000000 21 C 5.798960 4.914719 4.045868 2.265263 1.376676 22 H 6.250143 5.541518 4.478173 3.147001 2.074156 23 C 6.846369 5.648946 5.186627 3.254560 2.437097 24 H 6.804501 5.480098 5.263432 3.133005 2.731841 25 H 7.851679 6.721549 6.150775 4.142467 3.386488 26 H 6.920479 5.617111 5.332059 3.781490 2.706131 27 H 6.095089 5.372502 4.371395 2.306753 2.084697 28 Br 3.900132 4.476872 3.932161 4.152516 5.447681 21 22 23 24 25 21 C 0.000000 22 H 1.117138 0.000000 23 C 1.541951 2.153502 0.000000 24 H 2.181586 3.075853 1.098118 0.000000 25 H 2.208828 2.479148 1.100069 1.780367 0.000000 26 H 2.179507 2.525435 1.098025 1.770562 1.780597 27 H 1.118744 1.763325 2.151865 2.508791 2.492069 28 Br 6.238905 6.919694 7.314192 6.999638 8.065966 26 27 28 26 H 0.000000 27 H 3.074711 0.000000 28 Br 7.925740 5.823759 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 -0.694659 1.200690 0.028205 2 6 0 -0.281833 -0.106803 -0.411837 3 6 0 0.711309 -0.746445 0.414909 4 1 0 0.558642 -0.615625 1.489617 5 1 0 0.877507 -1.801650 0.169706 6 1 0 -0.159379 -0.189148 -1.491802 7 6 0 -1.773297 1.300932 -0.092591 8 1 0 -2.179903 0.378060 -0.506209 9 1 0 -2.230827 1.497043 0.877103 10 1 0 -1.987798 2.127934 -0.769463 11 6 0 -0.433097 1.329972 1.078429 12 1 0 -1.343498 1.413116 1.672026 13 1 0 0.144480 0.470024 1.417536 14 1 0 0.161288 2.236060 1.195950 15 6 0 -0.190068 1.960864 -0.568137 16 1 0 -0.924626 2.500488 -1.165908 17 1 0 0.324144 2.658827 0.092570 18 1 0 0.534868 1.483453 -1.227413 19 1 0 1.780229 -0.179499 0.062162 20 8 0 2.965750 0.360973 -0.506546 21 6 0 3.912998 -0.637111 -0.548821 22 1 0 4.453660 -0.663152 -1.526064 23 6 0 4.980519 -0.505655 0.556047 24 1 0 4.512013 -0.562378 1.547584 25 1 0 5.747132 -1.292110 0.493222 26 1 0 5.481824 0.468586 0.483879 27 1 0 3.471658 -1.660717 -0.453752 28 35 0 -2.295390 -0.969593 -0.029874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7676816 0.3956156 0.3473828 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 916.4992762936 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 4.44D-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= 10716300. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 445. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1474 666. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 445. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-14 for 1232 1201. Error on total polarization charges = 0.01282 SCF Done: E(RB3LYP) = -2961.51840051 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0039 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 0.19788666D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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= 2.48D+02 1.09D+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= 2.43D+01 9.06D-01. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 2.91D-01 7.06D-02. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 8.13D-04 3.49D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.11D-06 1.04D-04. 54 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 8.23D-10 2.53D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 5.02D-13 5.64D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 3.60D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 478 with 87 vectors. Isotropic polarizability for W= 0.000000 166.19 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 -- -482.85109 -61.81551 -56.33404 -56.33193 -56.33173 Alpha occ. eigenvalues -- -19.02176 -10.21483 -10.17982 -10.14449 -10.13848 Alpha occ. eigenvalues -- -10.12403 -10.10237 -10.09110 -10.07665 -8.52950 Alpha occ. eigenvalues -- -6.47949 -6.47276 -6.47145 -2.59599 -2.59488 Alpha occ. eigenvalues -- -2.59337 -2.58807 -2.58796 -1.04482 -0.88635 Alpha occ. eigenvalues -- -0.81845 -0.79277 -0.76952 -0.70297 -0.68935 Alpha occ. eigenvalues -- -0.64372 -0.55064 -0.54988 -0.53132 -0.49076 Alpha occ. eigenvalues -- -0.47472 -0.45054 -0.44346 -0.42199 -0.39868 Alpha occ. eigenvalues -- -0.37368 -0.37160 -0.36936 -0.34256 -0.32909 Alpha occ. eigenvalues -- -0.32431 -0.31247 -0.28378 -0.27102 -0.25864 Alpha occ. eigenvalues -- -0.24620 -0.21259 -0.16979 -0.16185 -0.14415 Alpha virt. eigenvalues -- -0.01132 0.08967 0.11344 0.12357 0.12936 Alpha virt. eigenvalues -- 0.14413 0.15260 0.16838 0.17621 0.18915 Alpha virt. eigenvalues -- 0.18974 0.20348 0.21528 0.22778 0.24713 Alpha virt. eigenvalues -- 0.25020 0.25486 0.26704 0.27421 0.29172 Alpha virt. eigenvalues -- 0.30017 0.31412 0.34452 0.35211 0.37469 Alpha virt. eigenvalues -- 0.41417 0.42593 0.44896 0.46283 0.47367 Alpha virt. eigenvalues -- 0.49694 0.50590 0.52055 0.54518 0.55457 Alpha virt. eigenvalues -- 0.57288 0.58774 0.59462 0.61701 0.62801 Alpha virt. eigenvalues -- 0.64846 0.67314 0.68202 0.68685 0.70884 Alpha virt. eigenvalues -- 0.71420 0.73215 0.74435 0.75717 0.77747 Alpha virt. eigenvalues -- 0.80863 0.81878 0.84482 0.84557 0.86634 Alpha virt. eigenvalues -- 0.87855 0.88793 0.91306 0.91726 0.92623 Alpha virt. eigenvalues -- 0.93351 0.93766 0.95028 0.98184 0.99368 Alpha virt. eigenvalues -- 0.99607 1.03170 1.04221 1.05862 1.06781 Alpha virt. eigenvalues -- 1.08458 1.10134 1.12726 1.15615 1.16664 Alpha virt. eigenvalues -- 1.16934 1.20255 1.21395 1.23187 1.28644 Alpha virt. eigenvalues -- 1.34292 1.39007 1.40681 1.41110 1.43317 Alpha virt. eigenvalues -- 1.50587 1.50932 1.54064 1.57923 1.62192 Alpha virt. eigenvalues -- 1.62643 1.68022 1.74036 1.78266 1.82052 Alpha virt. eigenvalues -- 1.85194 1.86993 1.89019 1.94978 1.98915 Alpha virt. eigenvalues -- 2.01392 2.03241 2.04612 2.05469 2.17883 Alpha virt. eigenvalues -- 2.18932 2.20353 2.22492 2.23032 2.25337 Alpha virt. eigenvalues -- 2.27545 2.33087 2.33872 2.34720 2.37352 Alpha virt. eigenvalues -- 2.39625 2.42334 2.43220 2.43553 2.47211 Alpha virt. eigenvalues -- 2.48934 2.51006 2.51803 2.55863 2.66860 Alpha virt. eigenvalues -- 2.68364 2.72335 2.78319 2.92939 3.10915 Alpha virt. eigenvalues -- 3.17041 3.18775 3.60897 3.61453 3.74868 Alpha virt. eigenvalues -- 3.96316 4.20154 4.29617 4.34038 4.44822 Alpha virt. eigenvalues -- 4.51224 4.55217 4.57758 5.27021 8.72375 Alpha virt. eigenvalues -- 74.12817 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.361175 0.518351 0.003840 -0.016190 0.004278 -0.039813 2 C 0.518351 5.467355 0.401018 -0.036230 -0.023602 0.342521 3 C 0.003840 0.401018 5.626735 0.373368 0.335361 -0.036749 4 H -0.016190 -0.036230 0.373368 0.566152 -0.028726 0.004867 5 H 0.004278 -0.023602 0.335361 -0.028726 0.589387 -0.000880 6 H -0.039813 0.342521 -0.036749 0.004867 -0.000880 0.566840 7 C 0.167144 -0.309207 0.017862 -0.002417 -0.000660 0.000889 8 H -0.086239 -0.100780 0.007888 0.001043 -0.000288 0.008129 9 H -0.049252 0.006026 -0.000093 -0.000591 0.000071 -0.000795 10 H -0.015203 0.021815 -0.001166 0.000018 0.000007 0.000186 11 C 0.224394 -0.149185 -0.124257 -0.036311 0.007517 0.021601 12 H -0.049514 0.009312 0.000488 0.001046 -0.000139 -0.000635 13 H -0.063472 -0.086733 -0.016781 -0.003255 0.000857 0.001884 14 H -0.019194 0.014798 0.000608 -0.001184 -0.000018 -0.000843 15 C 0.149129 -0.096603 -0.016698 -0.000051 -0.000166 -0.019984 16 H -0.024790 0.002875 0.000138 0.000026 0.000006 0.002636 17 H -0.015457 0.010384 -0.000158 -0.000017 0.000034 -0.000363 18 H -0.103446 -0.030217 0.001545 0.000300 -0.000510 0.003798 19 H -0.004331 -0.015974 0.155232 -0.016079 -0.014053 -0.003464 20 O -0.001648 -0.004372 -0.106383 0.001241 -0.001799 0.001618 21 C 0.000029 -0.000033 0.009131 0.000267 -0.001193 0.000188 22 H -0.000002 -0.000041 -0.001329 -0.000010 0.000004 -0.000006 23 C -0.000003 0.000000 -0.000534 0.000097 -0.000047 0.000004 24 H -0.000000 -0.000003 -0.000202 -0.000036 0.000003 -0.000000 25 H 0.000000 0.000000 0.000030 -0.000006 0.000004 -0.000000 26 H 0.000000 0.000001 0.000065 -0.000001 0.000004 -0.000000 27 H 0.000018 0.000422 0.011500 -0.000475 0.004775 -0.000124 28 Br 0.008292 0.227182 -0.050474 -0.001210 -0.003581 -0.033424 7 8 9 10 11 12 1 C 0.167144 -0.086239 -0.049252 -0.015203 0.224394 -0.049514 2 C -0.309207 -0.100780 0.006026 0.021815 -0.149185 0.009312 3 C 0.017862 0.007888 -0.000093 -0.001166 -0.124257 0.000488 4 H -0.002417 0.001043 -0.000591 0.000018 -0.036311 0.001046 5 H -0.000660 -0.000288 0.000071 0.000007 0.007517 -0.000139 6 H 0.000889 0.008129 -0.000795 0.000186 0.021601 -0.000635 7 C 6.551704 0.430955 0.454532 0.345768 -0.161484 -0.139970 8 H 0.430955 0.588220 -0.024483 -0.002668 0.042638 0.010263 9 H 0.454532 -0.024483 0.717192 -0.046566 -0.150268 -0.016821 10 H 0.345768 -0.002668 -0.046566 0.761936 0.018014 0.007064 11 C -0.161484 0.042638 -0.150268 0.018014 6.179937 0.419655 12 H -0.139970 0.010263 -0.016821 0.007064 0.419655 0.699464 13 H 0.030663 -0.005679 0.007109 -0.002400 0.324724 -0.023727 14 H 0.004626 -0.002220 0.008344 -0.002011 0.405190 -0.042603 15 C -0.062179 -0.002963 0.018543 -0.160382 -0.207065 0.024182 16 H -0.142463 0.005858 0.008093 -0.025030 0.031107 -0.002692 17 H -0.000323 -0.000788 -0.001726 0.006869 -0.136396 0.008709 18 H 0.019666 -0.003199 -0.002513 0.009173 0.012747 -0.002238 19 H 0.000298 -0.000121 -0.000006 0.000027 -0.003208 0.000294 20 O -0.000112 -0.000000 0.000001 -0.000003 0.000810 -0.000002 21 C 0.000003 -0.000000 -0.000000 0.000000 -0.000030 -0.000001 22 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000004 -0.000000 24 H -0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 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 0.000000 27 H 0.000001 -0.000000 -0.000000 0.000000 0.000005 0.000000 28 Br -0.457331 -0.152706 -0.030257 0.014249 -0.036300 -0.002006 13 14 15 16 17 18 1 C -0.063472 -0.019194 0.149129 -0.024790 -0.015457 -0.103446 2 C -0.086733 0.014798 -0.096603 0.002875 0.010384 -0.030217 3 C -0.016781 0.000608 -0.016698 0.000138 -0.000158 0.001545 4 H -0.003255 -0.001184 -0.000051 0.000026 -0.000017 0.000300 5 H 0.000857 -0.000018 -0.000166 0.000006 0.000034 -0.000510 6 H 0.001884 -0.000843 -0.019984 0.002636 -0.000363 0.003798 7 C 0.030663 0.004626 -0.062179 -0.142463 -0.000323 0.019666 8 H -0.005679 -0.002220 -0.002963 0.005858 -0.000788 -0.003199 9 H 0.007109 0.008344 0.018543 0.008093 -0.001726 -0.002513 10 H -0.002400 -0.002011 -0.160382 -0.025030 0.006869 0.009173 11 C 0.324724 0.405190 -0.207065 0.031107 -0.136396 0.012747 12 H -0.023727 -0.042603 0.024182 -0.002692 0.008709 -0.002238 13 H 0.698956 -0.011261 0.027283 -0.002620 0.004020 -0.000206 14 H -0.011261 0.675095 -0.143332 0.007681 -0.010382 0.006552 15 C 0.027283 -0.143332 6.010617 0.398446 0.421022 0.327161 16 H -0.002620 0.007681 0.398446 0.694366 -0.039470 -0.025879 17 H 0.004020 -0.010382 0.421022 -0.039470 0.648696 -0.020548 18 H -0.000206 0.006552 0.327161 -0.025879 -0.020548 0.664708 19 H -0.002158 -0.000062 0.007966 -0.000075 -0.000257 -0.001941 20 O 0.000178 0.000095 -0.001601 0.000062 -0.000061 0.010863 21 C 0.000067 -0.000005 -0.000101 -0.000002 0.000009 0.000083 22 H 0.000002 0.000000 0.000024 -0.000000 0.000000 -0.000122 23 C -0.000016 0.000000 -0.000005 0.000000 -0.000001 0.000039 24 H 0.000009 0.000001 0.000001 -0.000000 0.000000 -0.000005 25 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000001 26 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001 27 H 0.000018 -0.000002 -0.000024 0.000000 0.000002 0.000067 28 Br 0.004515 0.000038 0.013585 -0.002831 -0.000768 0.005346 19 20 21 22 23 24 1 C -0.004331 -0.001648 0.000029 -0.000002 -0.000003 -0.000000 2 C -0.015974 -0.004372 -0.000033 -0.000041 0.000000 -0.000003 3 C 0.155232 -0.106383 0.009131 -0.001329 -0.000534 -0.000202 4 H -0.016079 0.001241 0.000267 -0.000010 0.000097 -0.000036 5 H -0.014053 -0.001799 -0.001193 0.000004 -0.000047 0.000003 6 H -0.003464 0.001618 0.000188 -0.000006 0.000004 -0.000000 7 C 0.000298 -0.000112 0.000003 -0.000000 -0.000000 -0.000000 8 H -0.000121 -0.000000 -0.000000 0.000000 -0.000000 0.000000 9 H -0.000006 0.000001 -0.000000 0.000000 0.000000 0.000000 10 H 0.000027 -0.000003 0.000000 0.000000 -0.000000 0.000000 11 C -0.003208 0.000810 -0.000030 0.000000 0.000004 0.000001 12 H 0.000294 -0.000002 -0.000001 0.000000 -0.000000 0.000000 13 H -0.002158 0.000178 0.000067 0.000002 -0.000016 0.000009 14 H -0.000062 0.000095 -0.000005 0.000000 0.000000 0.000001 15 C 0.007966 -0.001601 -0.000101 0.000024 -0.000005 0.000001 16 H -0.000075 0.000062 -0.000002 -0.000000 0.000000 -0.000000 17 H -0.000257 -0.000061 0.000009 0.000000 -0.000001 0.000000 18 H -0.001941 0.010863 0.000083 -0.000122 0.000039 -0.000005 19 H 0.469138 0.144935 -0.026496 0.006205 -0.000246 0.002023 20 O 0.144935 8.534536 0.300661 -0.046218 -0.072022 0.004421 21 C -0.026496 0.300661 4.746601 0.348801 0.330598 -0.029207 22 H 0.006205 -0.046218 0.348801 0.793780 -0.075311 0.007484 23 C -0.000246 -0.072022 0.330598 -0.075311 5.310816 0.359244 24 H 0.002023 0.004421 -0.029207 0.007484 0.359244 0.611922 25 H -0.000020 0.004352 -0.014106 0.005444 0.296729 -0.028024 26 H -0.000370 0.004979 -0.029881 -0.008088 0.357639 -0.036906 27 H -0.018826 -0.054270 0.328632 -0.075807 -0.066215 -0.008396 28 Br 0.001519 -0.000071 0.000001 -0.000001 0.000000 -0.000000 25 26 27 28 1 C 0.000000 0.000000 0.000018 0.008292 2 C 0.000000 0.000001 0.000422 0.227182 3 C 0.000030 0.000065 0.011500 -0.050474 4 H -0.000006 -0.000001 -0.000475 -0.001210 5 H 0.000004 0.000004 0.004775 -0.003581 6 H -0.000000 -0.000000 -0.000124 -0.033424 7 C 0.000000 0.000000 0.000001 -0.457331 8 H 0.000000 0.000000 -0.000000 -0.152706 9 H -0.000000 -0.000000 -0.000000 -0.030257 10 H 0.000000 0.000000 0.000000 0.014249 11 C -0.000000 -0.000000 0.000005 -0.036300 12 H 0.000000 0.000000 0.000000 -0.002006 13 H 0.000000 -0.000000 0.000018 0.004515 14 H -0.000000 -0.000000 -0.000002 0.000038 15 C 0.000000 -0.000000 -0.000024 0.013585 16 H -0.000000 0.000000 0.000000 -0.002831 17 H 0.000000 0.000000 0.000002 -0.000768 18 H -0.000001 0.000001 0.000067 0.005346 19 H -0.000020 -0.000370 -0.018826 0.001519 20 O 0.004352 0.004979 -0.054270 -0.000071 21 C -0.014106 -0.029881 0.328632 0.000001 22 H 0.005444 -0.008088 -0.075807 -0.000001 23 C 0.296729 0.357639 -0.066215 0.000000 24 H -0.028024 -0.036906 -0.008396 -0.000000 25 H 0.658837 -0.029737 0.004432 0.000000 26 H -0.029737 0.617515 0.008297 0.000000 27 H 0.004432 0.008297 0.828407 0.000018 28 Br 0.000000 0.000000 0.000018 35.953282 Mulliken charges: 1 1 C 1.051904 2 C -0.169080 3 C -0.589985 4 H 0.194365 5 H 0.133352 6 H 0.181920 7 C -0.747968 8 H 0.287141 9 H 0.103460 10 H 0.070301 11 C -0.683840 12 H 0.099871 13 H 0.118023 14 H 0.110086 15 C -0.686805 16 H 0.114559 17 H 0.126967 18 H 0.128777 19 H 0.320050 20 O -0.720191 21 C 0.035983 22 H 0.045193 23 C -0.440770 24 H 0.117670 25 H 0.102064 26 H 0.116481 27 H 0.037543 28 Br -0.457069 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.051904 2 C 0.012840 3 C 0.057782 7 C -0.287067 11 C -0.355859 15 C -0.316502 20 O -0.720191 21 C 0.118718 23 C -0.104556 28 Br -0.457069 APT charges: 1 1 C -0.924837 2 C 1.424532 3 C -0.982094 4 H 0.084722 5 H 0.096167 6 H -0.066340 7 C -0.045243 8 H 0.351141 9 H -0.068129 10 H -0.094712 11 C 0.231099 12 H -0.045942 13 H 0.124362 14 H -0.044049 15 C 0.421125 16 H -0.028916 17 H -0.020634 18 H -0.049946 19 H 0.939244 20 O -1.619289 21 C 1.090195 22 H -0.307443 23 C 0.055004 24 H -0.064071 25 H -0.114464 26 H -0.064726 27 H -0.212419 28 Br -1.064335 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.924837 2 C 1.358192 3 C 0.138039 7 C 0.143056 11 C 0.265470 15 C 0.321628 20 O -1.619289 21 C 0.570333 23 C -0.188257 28 Br -1.064335 Electronic spatial extent (au): = 3179.3116 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3905 Y= -0.0074 Z= 0.8264 Tot= 4.4676 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.4213 YY= -88.8505 ZZ= -82.9544 XY= -6.7277 XZ= 4.1934 YZ= 0.9074 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.3459 YY= 10.2249 ZZ= 16.1210 XY= -6.7277 XZ= 4.1934 YZ= 0.9074 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -159.1901 YYY= -26.1470 ZZZ= -4.1700 XYY= -18.4294 XXY= -5.7291 XXZ= 9.8206 XZZ= -29.4972 YZZ= -12.7760 YYZ= 2.6085 XYZ= 2.6688 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3620.9042 YYYY= -719.8486 ZZZZ= -276.9235 XXXY= 69.2510 XXXZ= 3.8738 YYYX= 71.4140 YYYZ= 8.1410 ZZZX= 5.4937 ZZZY= -3.5508 XXYY= -671.8970 XXZZ= -588.9488 YYZZ= -171.4956 XXYZ= 4.4240 YYXZ= 2.0554 ZZXY= 24.9172 N-N= 9.164992762936D+02 E-N=-8.894794656682D+03 KE= 2.950019004095D+03 Exact polarizability: 237.599 3.632 145.980 -6.839 -2.237 114.977 Approx polarizability: 257.641 14.133 167.261 -8.150 -4.535 135.178 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 -0.011697738 0.030807276 0.630904359 2 6 0.026812422 0.020086491 0.133798452 3 6 -0.008593558 -0.022115722 0.049113066 4 1 0.002429508 0.003019936 0.033962760 5 1 -0.001079155 -0.003839788 0.000939888 6 1 -0.002806377 0.008138931 0.008429182 7 6 -0.640456963 0.485000047 -0.345592119 8 1 -0.060779499 -0.059421361 -0.112820250 9 1 -0.068334470 0.028797080 -0.006631719 10 1 -0.030416738 0.061108500 -0.017764046 11 6 0.807445964 0.283944908 -0.256733625 12 1 0.070656307 0.004449504 -0.003135093 13 1 0.024817064 0.006571402 -0.063493844 14 1 0.055009959 0.046829441 -0.007950592 15 6 -0.170512061 -0.851112302 -0.222499312 16 1 0.005287005 -0.073740344 0.001808929 17 1 -0.038015627 -0.060544782 -0.004698306 18 1 0.002658240 -0.043467730 -0.012511510 19 1 0.004076509 -0.001950362 0.002080392 20 8 0.000768215 0.001084816 0.000623992 21 6 -0.000454807 0.000552036 -0.002460818 22 1 -0.000135155 -0.000229985 0.000233566 23 6 0.000191191 -0.000267661 0.000682763 24 1 -0.000006061 0.000042261 0.000015977 25 1 0.000249399 -0.000035129 0.000103645 26 1 -0.000070553 0.000012929 -0.000083659 27 1 -0.000032375 0.000473846 0.000320499 28 35 0.032989354 0.135805765 0.193357424 ------------------------------------------------------------------- Cartesian Forces: Max 0.851112302 RMS 0.185929218 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 1.069384247 RMS 0.165863489 Search for a saddle point. Step number 1 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08654 -0.06090 -0.04152 -0.03445 -0.02139 Eigenvalues --- -0.00471 0.00001 0.00230 0.00332 0.01662 Eigenvalues --- 0.01905 0.02976 0.03356 0.03600 0.03655 Eigenvalues --- 0.04007 0.04537 0.04591 0.04599 0.04616 Eigenvalues --- 0.04886 0.05225 0.05438 0.06419 0.07606 Eigenvalues --- 0.07792 0.08343 0.08805 0.09677 0.10628 Eigenvalues --- 0.11456 0.11975 0.12175 0.12340 0.13012 Eigenvalues --- 0.13534 0.15152 0.15708 0.16370 0.17483 Eigenvalues --- 0.18284 0.19208 0.22739 0.23574 0.23742 Eigenvalues --- 0.24944 0.25328 0.26080 0.26621 0.27287 Eigenvalues --- 0.27848 0.28913 0.29981 0.30522 0.30835 Eigenvalues --- 0.31010 0.31699 0.32096 0.32642 0.33024 Eigenvalues --- 0.33109 0.33366 0.33593 0.33883 0.33979 Eigenvalues --- 0.34909 0.35704 0.41513 0.41644 0.49410 Eigenvalues --- 0.64113 0.85321 1.00322 1.11603 1.93610 Eigenvalues --- 2.66017 2.67259 2.96576 Eigenvectors required to have negative eigenvalues: D20 D17 D23 D21 D18 1 0.32552 0.32179 0.31987 0.27614 0.27241 D24 D19 D16 D22 D3 1 0.27049 0.25666 0.25294 0.25102 0.18126 RFO step: Lambda0=2.202718019D-04 Lambda=-9.76555047D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.09178320 RMS(Int)= 0.00264842 Iteration 2 RMS(Cart)= 0.00397539 RMS(Int)= 0.00007442 Iteration 3 RMS(Cart)= 0.00000861 RMS(Int)= 0.00007419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72121 0.22775 0.00000 0.04492 0.04492 2.76613 R2 2.05980 1.04509 0.00000 0.14617 0.14617 2.20597 R3 2.05980 1.06938 0.00000 0.14714 0.14714 2.20694 R4 2.05980 1.06756 0.00000 0.14835 0.14835 2.20815 R5 2.72474 0.03383 0.00000 0.00693 0.00693 2.73167 R6 2.05980 0.00051 0.00000 -0.00103 -0.00103 2.05877 R7 2.06614 -0.01184 0.00000 -0.00533 -0.00533 2.06081 R8 2.07113 0.00031 0.00000 -0.00171 -0.00171 2.06942 R9 2.38169 0.00160 0.00000 -0.00329 -0.00329 2.37840 R10 2.05980 0.10732 0.00000 0.02188 0.02188 2.08168 R11 2.05980 -0.00408 0.00000 -0.00353 -0.00353 2.05627 R12 2.05980 -0.00161 0.00000 0.00158 0.00158 2.06138 R13 2.70990 0.23534 0.00000 0.10003 0.10003 2.80993 R14 2.05980 -0.00203 0.00000 -0.00031 -0.00031 2.05949 R15 2.05980 -0.03285 0.00000 -0.00078 -0.00078 2.05902 R16 2.05980 -0.00635 0.00000 -0.00158 -0.00158 2.05822 R17 2.05980 -0.00416 0.00000 -0.00989 -0.00989 2.04991 R18 2.05980 -0.00805 0.00000 0.00219 0.00219 2.06199 R19 2.05980 0.01779 0.00000 -0.00115 -0.00115 2.05865 R20 2.68647 -0.00151 0.00000 0.01220 0.01220 2.69867 R21 2.60154 -0.00129 0.00000 -0.00171 -0.00171 2.59983 R22 2.11108 0.00035 0.00000 0.00075 0.00075 2.11184 R23 2.91387 0.00031 0.00000 0.00061 0.00061 2.91448 R24 2.11412 0.00055 0.00000 0.00080 0.00080 2.11492 R25 2.07514 0.00002 0.00000 0.00004 0.00004 2.07518 R26 2.07883 0.00021 0.00000 0.00018 0.00018 2.07901 R27 2.07497 0.00004 0.00000 0.00003 0.00003 2.07500 A1 1.91063 -0.04096 0.00000 -0.02917 -0.02911 1.88152 A2 1.91063 0.03151 0.00000 0.01678 0.01674 1.92737 A3 1.91063 -0.05071 0.00000 -0.00321 -0.00317 1.90746 A4 1.91063 0.00005 0.00000 0.00005 0.00007 1.91070 A5 1.91063 0.04713 0.00000 0.01612 0.01605 1.92668 A6 1.91063 0.01298 0.00000 -0.00056 -0.00062 1.91001 A7 2.00981 0.19090 0.00000 0.02686 0.02691 2.03672 A8 1.98621 -0.07561 0.00000 -0.00469 -0.00461 1.98161 A9 2.04565 -0.08367 0.00000 -0.02995 -0.02992 2.01574 A10 1.99803 0.02500 0.00000 0.01983 0.01978 2.01780 A11 1.98589 -0.01199 0.00000 -0.00188 -0.00193 1.98396 A12 1.79686 0.00371 0.00000 -0.00591 -0.00591 1.79095 A13 1.93508 -0.01278 0.00000 -0.00281 -0.00286 1.93222 A14 1.91741 -0.00357 0.00000 -0.01266 -0.01261 1.90480 A15 1.81509 -0.00142 0.00000 0.00034 0.00034 1.81543 A16 1.91063 -0.03083 0.00000 -0.00656 -0.00653 1.90410 A17 1.91063 0.06480 0.00000 0.01127 0.01113 1.92176 A18 1.91063 0.07001 0.00000 0.01408 0.01397 1.92461 A19 1.91063 -0.02642 0.00000 -0.01701 -0.01699 1.89364 A20 1.91063 -0.02897 0.00000 -0.00979 -0.00975 1.90088 A21 1.91063 -0.04858 0.00000 0.00802 0.00774 1.91838 A22 2.34574 0.09883 0.00000 0.02057 0.02057 2.36631 A23 1.91063 0.07475 0.00000 0.01067 0.01068 1.92131 A24 1.91063 0.05460 0.00000 0.01095 0.01078 1.92142 A25 1.91063 0.07885 0.00000 0.01101 0.01086 1.92150 A26 1.91063 -0.06761 0.00000 -0.01932 -0.01933 1.89130 A27 1.91063 -0.07160 0.00000 -0.03043 -0.03041 1.88022 A28 1.91063 -0.06899 0.00000 0.01712 0.01681 1.92745 A29 1.91063 0.08410 0.00000 0.01280 0.01256 1.92319 A30 1.91063 0.08153 0.00000 0.01831 0.01826 1.92890 A31 1.91063 0.02355 0.00000 0.01475 0.01459 1.92523 A32 1.91063 -0.07025 0.00000 -0.01519 -0.01531 1.89533 A33 1.91063 -0.05903 0.00000 0.01006 0.00973 1.92036 A34 1.91063 -0.05990 0.00000 -0.04073 -0.04070 1.86994 A35 1.88646 -0.00085 0.00000 -0.00147 -0.00147 1.88500 A36 1.95710 -0.00035 0.00000 0.00062 0.00062 1.95772 A37 1.97420 0.00125 0.00000 0.00118 0.00118 1.97538 A38 1.97066 -0.00042 0.00000 0.00022 0.00022 1.97088 A39 1.86893 -0.00040 0.00000 -0.00086 -0.00086 1.86807 A40 1.81722 0.00011 0.00000 -0.00033 -0.00033 1.81689 A41 1.86526 -0.00029 0.00000 -0.00106 -0.00106 1.86420 A42 1.92540 -0.00008 0.00000 -0.00002 -0.00002 1.92538 A43 1.96123 0.00029 0.00000 0.00022 0.00022 1.96145 A44 1.92264 -0.00016 0.00000 0.00013 0.00013 1.92277 A45 1.88805 -0.00009 0.00000 -0.00023 -0.00023 1.88782 A46 1.87545 0.00005 0.00000 -0.00009 -0.00009 1.87536 A47 1.88852 -0.00002 0.00000 -0.00004 -0.00004 1.88848 A48 3.23451 -0.00470 0.00000 0.00301 0.00300 3.23751 A49 3.24911 -0.00074 0.00000 0.00114 0.00115 3.25025 D1 -2.42636 -0.00623 0.00000 -0.04864 -0.04849 -2.47485 D2 1.42396 -0.00865 0.00000 -0.02635 -0.02623 1.39773 D3 -0.33196 -0.01196 0.00000 -0.05618 -0.05622 -0.38818 D4 -2.76483 -0.01438 0.00000 -0.03389 -0.03396 -2.79879 D5 1.76243 -0.00782 0.00000 -0.04855 -0.04861 1.71382 D6 -0.67043 -0.01024 0.00000 -0.02626 -0.02635 -0.69678 D7 0.00000 0.01809 0.00000 0.00931 0.00939 0.00939 D8 2.09440 0.00653 0.00000 -0.00865 -0.00865 2.08575 D9 -2.09440 0.02958 0.00000 0.01669 0.01685 -2.07755 D10 -2.09440 0.00455 0.00000 0.00660 0.00658 -2.08782 D11 0.00000 -0.00701 0.00000 -0.01136 -0.01146 -0.01146 D12 2.09440 0.01604 0.00000 0.01398 0.01403 2.10843 D13 2.09440 -0.04024 0.00000 -0.00262 -0.00267 2.09172 D14 -2.09440 -0.05180 0.00000 -0.02057 -0.02071 -2.11510 D15 0.00000 -0.02874 0.00000 0.00477 0.00479 0.00479 D16 -1.99272 0.00645 0.00000 -0.01776 -0.01773 -2.01045 D17 0.10168 0.00286 0.00000 -0.02817 -0.02822 0.07346 D18 2.19607 0.00008 0.00000 0.00624 0.00636 2.20243 D19 0.10168 -0.02438 0.00000 -0.04318 -0.04318 0.05850 D20 2.19607 -0.02798 0.00000 -0.05360 -0.05367 2.14241 D21 -1.99272 -0.03076 0.00000 -0.01919 -0.01909 -2.01181 D22 2.19607 0.04132 0.00000 -0.02376 -0.02382 2.17226 D23 -1.99272 0.03772 0.00000 -0.03418 -0.03430 -2.02702 D24 0.10168 0.03495 0.00000 0.00023 0.00028 0.10195 D25 1.99272 -0.03562 0.00000 0.15413 0.15419 2.14691 D26 -2.19607 -0.02023 0.00000 0.15458 0.15463 -2.04145 D27 -0.10168 -0.02924 0.00000 0.12495 0.12486 0.02318 D28 -0.10168 0.01674 0.00000 0.18196 0.18205 0.08037 D29 1.99272 0.03213 0.00000 0.18241 0.18248 2.17520 D30 -2.19607 0.02311 0.00000 0.15277 0.15271 -2.04336 D31 -2.19607 -0.02013 0.00000 0.17237 0.17239 -2.02368 D32 -0.10168 -0.00474 0.00000 0.17282 0.17282 0.07115 D33 1.99272 -0.01376 0.00000 0.14319 0.14306 2.13577 D34 0.70923 0.00860 0.00000 -0.01534 -0.01536 0.69386 D35 2.95957 0.00224 0.00000 -0.00264 -0.00259 2.95697 D36 -1.37104 -0.00242 0.00000 -0.00639 -0.00633 -1.37738 D37 3.11715 0.01986 0.00000 -0.02677 -0.02684 3.09031 D38 -0.91569 0.01350 0.00000 -0.01407 -0.01407 -0.92977 D39 1.03688 0.00884 0.00000 -0.01782 -0.01782 1.01907 D40 -2.44636 0.01349 0.00000 0.02315 0.02318 -2.42318 D41 1.67963 -0.01438 0.00000 0.00952 0.00948 1.68911 D42 -0.39799 0.00158 0.00000 0.01874 0.01875 -0.37923 D43 1.14738 -0.01083 0.00000 -0.00592 -0.00589 1.14149 D44 -0.94702 -0.05514 0.00000 -0.00528 -0.00528 -0.95230 D45 -3.04141 0.03829 0.00000 0.00131 0.00129 -3.04013 D46 2.36438 -0.00034 0.00000 0.00166 0.00166 2.36604 D47 -1.80305 -0.00020 0.00000 0.00186 0.00186 -1.80119 D48 0.31807 0.00005 0.00000 0.00151 0.00151 0.31958 D49 1.06202 -0.00002 0.00000 0.00011 0.00011 1.06212 D50 -3.11274 0.00001 0.00000 -0.00005 -0.00005 -3.11278 D51 -1.00563 0.00006 0.00000 0.00015 0.00015 -1.00549 D52 -3.05634 0.00008 0.00000 0.00105 0.00104 -3.05529 D53 -0.94791 0.00010 0.00000 0.00089 0.00089 -0.94701 D54 1.15920 0.00016 0.00000 0.00108 0.00108 1.16028 D55 -1.11742 -0.00011 0.00000 -0.00018 -0.00018 -1.11760 D56 0.99101 -0.00008 0.00000 -0.00033 -0.00033 0.99068 D57 3.09812 -0.00002 0.00000 -0.00014 -0.00014 3.09798 Item Value Threshold Converged? Maximum Force 1.069384 0.000450 NO RMS Force 0.165863 0.000300 NO Maximum Displacement 0.338251 0.001800 NO RMS Displacement 0.092346 0.001200 NO Predicted change in Energy=-4.330284D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001841 0.010604 -0.016046 2 6 0 0.049886 0.012341 1.446935 3 6 0 1.361923 0.003603 2.053609 4 1 0 2.111666 0.626321 1.564352 5 1 0 1.348604 0.189358 3.132747 6 1 0 -0.683921 -0.648463 1.907130 7 6 0 -0.877769 0.703941 -0.345094 8 1 0 -1.359229 1.125468 0.551559 9 1 0 -0.500476 1.524302 -0.952292 10 1 0 -1.617628 0.134101 -0.908844 11 6 0 1.003896 0.416892 -0.457320 12 1 0 0.826382 1.349946 -0.991776 13 1 0 1.714836 0.610911 0.345250 14 1 0 1.417464 -0.298342 -1.167023 15 6 0 -0.175936 -1.080308 -0.395128 16 1 0 -1.066335 -1.121410 -1.013366 17 1 0 0.674505 -1.422984 -0.986690 18 1 0 -0.275729 -1.762195 0.448580 19 1 0 1.701647 -1.204371 1.956397 20 8 0 1.945531 -2.611145 1.986583 21 6 0 2.544703 -2.913128 3.187642 22 1 0 2.104816 -3.824973 3.660853 23 6 0 4.062826 -3.155621 3.064724 24 1 0 4.563331 -2.254812 2.685318 25 1 0 4.523421 -3.424330 4.027016 26 1 0 4.260065 -3.966964 2.351623 27 1 0 2.406066 -2.112630 3.957390 28 35 0 -0.951378 2.054543 1.638526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463771 0.000000 3 C 2.476560 1.445535 0.000000 4 H 2.707051 2.154459 1.090534 0.000000 5 H 3.429377 2.135408 1.095090 1.798073 0.000000 6 H 2.145518 1.089456 2.152238 3.091582 2.516991 7 C 1.167348 2.133125 3.355662 3.548059 4.161359 8 H 1.848677 2.006578 3.304452 3.649933 3.856319 9 H 1.849367 2.888809 3.849220 3.736730 4.678538 10 H 1.853380 2.888793 4.203675 4.501845 5.013586 11 C 1.167864 2.167945 2.569778 2.314773 3.613749 12 H 1.850879 2.887810 3.372509 2.951165 4.316407 13 H 1.850745 2.084240 1.847123 1.282155 2.842882 14 H 1.850455 2.966407 3.235232 2.966028 4.327888 15 C 1.168502 2.153618 3.088072 3.461974 4.047490 16 H 1.848540 2.929918 4.070434 4.449593 4.973962 17 H 1.857365 2.893586 3.427990 3.573919 4.474799 18 H 1.853575 2.061968 2.894143 3.556628 3.694830 19 H 2.873332 2.113825 1.258596 1.916572 1.857666 20 O 3.829102 3.281367 2.679925 3.269108 3.084288 21 C 5.027721 4.220491 3.345493 3.917945 3.325521 22 H 5.714345 4.883558 4.218188 4.920302 4.118932 23 C 6.000644 5.362547 4.277607 4.512341 4.308191 24 H 5.765126 5.200458 3.968439 3.945650 4.063082 25 H 6.970640 6.203228 5.063608 5.318745 4.892640 26 H 6.289625 5.863356 4.924779 5.131635 5.134372 27 H 5.106528 4.045921 3.032006 3.648994 2.664097 28 Br 2.797127 2.282504 3.119296 3.380467 3.316855 6 7 8 9 10 6 H 0.000000 7 C 2.634214 0.000000 8 H 2.332476 1.101578 0.000000 9 H 3.595950 1.088133 1.777103 0.000000 10 H 3.068212 1.090837 1.783916 1.783978 0.000000 11 C 3.094242 1.906739 2.665385 1.932483 2.675114 12 H 3.831229 1.933818 2.684990 1.338847 2.730997 13 H 3.127224 2.684554 3.123653 2.724978 3.592411 14 H 3.740163 2.635950 3.562413 2.654550 3.076597 15 C 2.396858 1.917972 2.676163 2.683236 1.953758 16 H 2.983155 1.952959 2.753768 2.706237 1.375193 17 H 3.289286 2.710168 3.605121 3.173052 2.772084 18 H 1.879996 2.659736 3.085964 3.579667 2.690581 19 H 2.449979 3.948658 4.095202 4.555818 4.584615 20 O 3.282141 4.939386 5.190666 5.632216 5.349390 21 C 4.146376 6.105467 6.204827 6.789916 6.587245 22 H 4.576331 6.741993 6.795158 7.528837 7.100209 23 C 5.491582 7.136705 7.351354 7.672146 7.673270 24 H 5.542526 6.895157 7.145344 7.290820 7.538512 25 H 6.270229 8.082748 8.208839 8.632613 8.645093 26 H 5.971015 7.448958 7.794201 7.983271 7.873796 27 H 3.986900 6.101476 6.021828 6.766110 6.702100 28 Br 2.729455 2.400894 1.486950 2.682686 3.259000 11 12 13 14 15 11 C 0.000000 12 H 1.089837 0.000000 13 H 1.089586 1.767247 0.000000 14 H 1.089163 1.759813 1.789452 0.000000 15 C 1.907218 2.695695 2.642613 1.935515 0.000000 16 H 2.638450 3.112948 3.547067 2.621128 1.084766 17 H 1.942646 2.777091 2.644443 1.359900 1.091157 18 H 2.684495 3.602040 3.099138 2.760424 1.089390 19 H 2.990214 3.997793 2.427183 3.264567 3.011707 20 O 4.003542 5.080685 3.623374 3.946282 3.537885 21 C 5.171931 6.212404 4.602904 5.202969 4.857710 22 H 6.013717 7.075389 5.551790 6.018136 5.402406 23 C 5.875772 6.872401 5.205320 5.750623 5.851889 24 H 5.448280 6.362397 4.669284 5.344604 5.773150 25 H 6.873959 7.851757 6.142208 6.811520 6.865403 26 H 6.140928 7.158075 5.608981 5.824091 5.962846 27 H 5.277711 6.243323 4.576356 5.525268 5.164963 28 Br 3.301147 3.251980 3.296261 4.361030 3.816326 16 17 18 19 20 16 H 0.000000 17 H 1.766971 0.000000 18 H 1.781277 1.754426 0.000000 19 H 4.060554 3.124831 2.548469 0.000000 20 O 4.504480 3.444936 2.831989 1.428077 0.000000 21 C 5.822226 4.810740 4.096577 2.268603 1.375770 22 H 6.262090 5.423559 4.498971 3.152026 2.074109 23 C 6.861277 5.558481 5.254418 3.257442 2.437577 24 H 6.830667 5.412813 5.353706 3.134324 2.732779 25 H 7.871103 6.629992 6.212869 4.144646 3.386762 26 H 6.913094 5.520182 5.390363 3.785978 2.707133 27 H 6.143981 5.283734 4.430189 2.307621 2.084393 28 Br 4.139133 4.650640 4.054621 4.214274 5.502896 21 22 23 24 25 21 C 0.000000 22 H 1.117537 0.000000 23 C 1.542274 2.153417 0.000000 24 H 2.181873 3.075934 1.098139 0.000000 25 H 2.209344 2.478759 1.100163 1.780314 0.000000 26 H 2.179900 2.525736 1.098041 1.770533 1.780660 27 H 1.119165 1.763747 2.151636 2.508421 2.491706 28 Br 6.268979 6.928118 7.370352 7.076604 8.105329 26 27 28 26 H 0.000000 27 H 3.074794 0.000000 28 Br 7.995386 5.832229 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 -0.687719 1.252436 0.026362 2 6 0 -0.256225 -0.094077 -0.352243 3 6 0 0.740205 -0.717348 0.489322 4 1 0 0.622267 -0.552404 1.560839 5 1 0 0.893511 -1.780410 0.275734 6 1 0 -0.108542 -0.218230 -1.424480 7 6 0 -1.835184 1.329069 -0.174016 8 1 0 -2.197544 0.365858 -0.566948 9 1 0 -2.363217 1.544487 0.752703 10 1 0 -2.039358 2.109691 -0.908091 11 6 0 -0.476497 1.444894 1.158728 12 1 0 -1.414664 1.578738 1.696941 13 1 0 0.049041 0.594071 1.591290 14 1 0 0.108682 2.355362 1.280748 15 6 0 -0.108854 2.038221 -0.616176 16 1 0 -0.807645 2.669289 -1.154844 17 1 0 0.511505 2.670756 0.020753 18 1 0 0.557479 1.536546 -1.316955 19 1 0 1.806573 -0.171890 0.102800 20 8 0 2.992699 0.339729 -0.506095 21 6 0 3.919117 -0.676319 -0.552385 22 1 0 4.437652 -0.729474 -1.540912 23 6 0 5.014336 -0.548867 0.525975 24 1 0 4.567684 -0.580727 1.528670 25 1 0 5.763867 -1.351388 0.458742 26 1 0 5.532880 0.413940 0.426935 27 1 0 3.460827 -1.689992 -0.430048 28 35 0 -2.319362 -1.018574 -0.038244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6291501 0.3878778 0.3377378 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 893.2630669825 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 6.86D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999973 0.007108 0.001229 0.001209 Ang= 0.84 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= 11139987. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1921 1806. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1926 1679. Error on total polarization charges = 0.01269 SCF Done: E(RB3LYP) = -2961.95929768 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 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 0.19777425D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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= 2.73D+02 1.01D+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= 2.69D+01 1.05D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 3.37D-01 5.88D-02. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 8.80D-04 3.24D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.19D-06 1.01D-04. 50 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 8.80D-10 2.81D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 5.17D-13 6.03D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 3.84D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 474 with 87 vectors. Isotropic polarizability for W= 0.000000 169.39 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. 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 0.013840697 0.019317003 0.395311970 2 6 0.037550828 0.012562466 0.096490351 3 6 -0.011140729 -0.017066722 0.032211677 4 1 0.001096692 0.001214221 0.021197638 5 1 -0.000318369 -0.003500076 0.000549272 6 1 -0.004210219 0.008209230 0.006656600 7 6 -0.455078625 0.287864701 -0.200835908 8 1 -0.048240552 -0.051471995 -0.101705077 9 1 -0.047575320 0.017408332 -0.001878643 10 1 -0.022213978 0.035253216 -0.010849490 11 6 0.503093080 0.213283969 -0.197276248 12 1 0.045968615 0.004715258 -0.005070791 13 1 0.018684788 0.007019353 -0.042945384 14 1 0.034678195 0.030900810 -0.006996756 15 6 -0.084189106 -0.556913471 -0.138797772 16 1 0.005319029 -0.044558005 -0.005336003 17 1 -0.019733547 -0.041199187 0.002419628 18 1 -0.005314839 -0.031369725 -0.008883320 19 1 0.002882801 -0.003570880 0.001840414 20 8 0.000317292 0.002113556 0.000087847 21 6 -0.000048172 0.000389276 -0.001389755 22 1 -0.000144983 -0.000063188 0.000035026 23 6 0.000165662 -0.000248530 0.000557961 24 1 -0.000002110 0.000041391 0.000016705 25 1 0.000141311 -0.000012987 0.000050479 26 1 -0.000039735 0.000007989 -0.000068804 27 1 -0.000096394 0.000203607 0.000151337 28 35 0.034607685 0.109470385 0.164457046 ------------------------------------------------------------------- Cartesian Forces: Max 0.556913471 RMS 0.121788017 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.701293967 RMS 0.109190061 Search for a saddle point. Step number 2 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.05268 -0.04403 -0.03518 -0.02357 -0.00644 Eigenvalues --- -0.00298 0.00266 0.00324 0.00501 0.01677 Eigenvalues --- 0.02809 0.03399 0.03752 0.03911 0.04125 Eigenvalues --- 0.04272 0.04536 0.04580 0.04600 0.04871 Eigenvalues --- 0.04911 0.05274 0.05489 0.06481 0.06983 Eigenvalues --- 0.07928 0.08703 0.09507 0.09742 0.10638 Eigenvalues --- 0.10857 0.11074 0.12186 0.12360 0.12634 Eigenvalues --- 0.13023 0.13463 0.15419 0.16378 0.16833 Eigenvalues --- 0.17462 0.18921 0.21281 0.21548 0.23350 Eigenvalues --- 0.23530 0.24483 0.24916 0.26068 0.26959 Eigenvalues --- 0.27208 0.27748 0.29921 0.29999 0.31128 Eigenvalues --- 0.31504 0.31702 0.32399 0.32815 0.33016 Eigenvalues --- 0.33110 0.33347 0.33821 0.33973 0.34304 Eigenvalues --- 0.34805 0.35337 0.36595 0.40087 0.41773 Eigenvalues --- 0.53904 0.63717 0.72867 0.87378 1.43861 Eigenvalues --- 1.83420 1.85204 2.06331 Eigenvectors required to have negative eigenvalues: D20 D23 D17 D21 D24 1 -0.33379 -0.32123 -0.31133 -0.29244 -0.27987 D19 D18 D22 D16 D3 1 -0.27957 -0.26998 -0.26701 -0.25711 -0.15969 RFO step: Lambda0=6.984832837D-05 Lambda=-6.27820212D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.05464046 RMS(Int)= 0.00075840 Iteration 2 RMS(Cart)= 0.00152169 RMS(Int)= 0.00011167 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00011167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76613 0.15917 0.00000 0.02626 0.02626 2.79239 R2 2.20597 0.68498 0.00000 0.08299 0.08299 2.28896 R3 2.20694 0.70129 0.00000 0.08317 0.08316 2.29011 R4 2.20815 0.69395 0.00000 0.08286 0.08286 2.29101 R5 2.73167 0.01674 0.00000 -0.04779 -0.04778 2.68388 R6 2.05877 0.00067 0.00000 -0.00009 -0.00009 2.05868 R7 2.06081 -0.00807 0.00000 -0.00207 -0.00207 2.05874 R8 2.06942 -0.00005 0.00000 -0.00078 -0.00078 2.06864 R9 2.37840 0.00188 0.00000 0.10983 0.10983 2.48824 R10 2.08168 0.07923 0.00000 0.02555 0.02555 2.10723 R11 2.05627 -0.00232 0.00000 0.00038 0.00038 2.05666 R12 2.06138 0.00226 0.00000 0.00177 0.00177 2.06316 R13 2.80993 0.19810 0.00000 0.06210 0.06210 2.87202 R14 2.05949 -0.00096 0.00000 -0.00102 -0.00102 2.05847 R15 2.05902 -0.01819 0.00000 0.00096 0.00096 2.05998 R16 2.05822 -0.00256 0.00000 0.00100 0.00100 2.05922 R17 2.04991 0.00036 0.00000 0.00190 0.00190 2.05181 R18 2.06199 -0.00375 0.00000 -0.00028 -0.00028 2.06171 R19 2.05865 0.01324 0.00000 0.00322 0.00322 2.06187 R20 2.69867 -0.00239 0.00000 -0.20369 -0.20369 2.49499 R21 2.59983 -0.00064 0.00000 0.01786 0.01786 2.61769 R22 2.11184 0.00012 0.00000 -0.00923 -0.00923 2.10261 R23 2.91448 0.00025 0.00000 -0.00603 -0.00603 2.90844 R24 2.11492 0.00026 0.00000 -0.00930 -0.00930 2.10562 R25 2.07518 0.00003 0.00000 -0.00068 -0.00068 2.07451 R26 2.07901 0.00011 0.00000 -0.00155 -0.00155 2.07746 R27 2.07500 0.00003 0.00000 -0.00060 -0.00060 2.07440 A1 1.88152 -0.02701 0.00000 0.01071 0.01069 1.89221 A2 1.92737 0.01989 0.00000 0.00435 0.00432 1.93169 A3 1.90746 -0.03139 0.00000 -0.01993 -0.01991 1.88755 A4 1.91070 0.00351 0.00000 -0.00084 -0.00088 1.90982 A5 1.92668 0.02661 0.00000 0.00184 0.00187 1.92855 A6 1.91001 0.00820 0.00000 0.00392 0.00391 1.91392 A7 2.03672 0.12799 0.00000 0.03130 0.03100 2.06772 A8 1.98161 -0.04830 0.00000 -0.00613 -0.00655 1.97506 A9 2.01574 -0.05688 0.00000 0.00343 0.00313 2.01887 A10 2.01780 0.01552 0.00000 0.01665 0.01645 2.03425 A11 1.98396 -0.00719 0.00000 0.01528 0.01508 1.99904 A12 1.79095 0.00281 0.00000 -0.00993 -0.00977 1.78118 A13 1.93222 -0.00754 0.00000 0.00980 0.00900 1.94122 A14 1.90480 -0.00272 0.00000 -0.01427 -0.01427 1.89053 A15 1.81543 -0.00171 0.00000 -0.02645 -0.02648 1.78895 A16 1.90410 -0.02585 0.00000 0.01323 0.01317 1.91727 A17 1.92176 0.04336 0.00000 0.00998 0.01003 1.93180 A18 1.92461 0.04498 0.00000 -0.00017 -0.00027 1.92434 A19 1.89364 -0.01549 0.00000 -0.02470 -0.02471 1.86893 A20 1.90088 -0.01533 0.00000 0.01086 0.01076 1.91164 A21 1.91838 -0.03331 0.00000 -0.00939 -0.00938 1.90900 A22 2.36631 0.07683 0.00000 0.03766 0.03766 2.40397 A23 1.92131 0.04825 0.00000 0.00465 0.00462 1.92593 A24 1.92142 0.04102 0.00000 0.01104 0.01101 1.93243 A25 1.92150 0.04827 0.00000 0.00510 0.00508 1.92657 A26 1.89130 -0.04656 0.00000 -0.00640 -0.00643 1.88487 A27 1.88022 -0.04625 0.00000 -0.00486 -0.00487 1.87536 A28 1.92745 -0.04777 0.00000 -0.01005 -0.01007 1.91737 A29 1.92319 0.04905 0.00000 0.00653 0.00652 1.92971 A30 1.92890 0.04949 0.00000 0.00369 0.00367 1.93257 A31 1.92523 0.02129 0.00000 0.00969 0.00967 1.93490 A32 1.89533 -0.04411 0.00000 -0.00212 -0.00214 1.89319 A33 1.92036 -0.03927 0.00000 -0.01310 -0.01311 1.90725 A34 1.86994 -0.04026 0.00000 -0.00534 -0.00536 1.86458 A35 1.88500 -0.00065 0.00000 0.00193 0.00193 1.88693 A36 1.95772 -0.00043 0.00000 -0.01251 -0.01250 1.94521 A37 1.97538 0.00113 0.00000 -0.00295 -0.00293 1.97244 A38 1.97088 -0.00038 0.00000 -0.00714 -0.00713 1.96374 A39 1.86807 -0.00024 0.00000 0.00977 0.00973 1.87780 A40 1.81689 0.00007 0.00000 0.00554 0.00541 1.82230 A41 1.86420 -0.00022 0.00000 0.00956 0.00953 1.87373 A42 1.92538 -0.00006 0.00000 0.00128 0.00128 1.92665 A43 1.96145 0.00017 0.00000 -0.00427 -0.00427 1.95719 A44 1.92277 -0.00008 0.00000 0.00117 0.00117 1.92394 A45 1.88782 -0.00006 0.00000 0.00062 0.00062 1.88844 A46 1.87536 0.00003 0.00000 0.00099 0.00098 1.87634 A47 1.88848 -0.00001 0.00000 0.00042 0.00042 1.88890 A48 3.23751 -0.00322 0.00000 0.00392 0.00398 3.24149 A49 3.25025 -0.00116 0.00000 -0.02414 -0.02420 3.22605 D1 -2.47485 -0.00922 0.00000 0.02507 0.02501 -2.44984 D2 1.39773 -0.01077 0.00000 -0.01097 -0.01099 1.38674 D3 -0.38818 -0.00990 0.00000 0.03311 0.03310 -0.35508 D4 -2.79879 -0.01145 0.00000 -0.00293 -0.00290 -2.80168 D5 1.71382 -0.00735 0.00000 0.02796 0.02797 1.74179 D6 -0.69678 -0.00890 0.00000 -0.00808 -0.00803 -0.70481 D7 0.00939 0.01288 0.00000 -0.00531 -0.00530 0.00409 D8 2.08575 0.00413 0.00000 -0.02144 -0.02143 2.06432 D9 -2.07755 0.02042 0.00000 -0.02675 -0.02676 -2.10431 D10 -2.08782 0.00293 0.00000 -0.01645 -0.01645 -2.10427 D11 -0.01146 -0.00582 0.00000 -0.03259 -0.03258 -0.04405 D12 2.10843 0.01047 0.00000 -0.03789 -0.03792 2.07051 D13 2.09172 -0.02623 0.00000 -0.02192 -0.02192 2.06981 D14 -2.11510 -0.03497 0.00000 -0.03806 -0.03805 -2.15315 D15 0.00479 -0.01869 0.00000 -0.04336 -0.04338 -0.03859 D16 -2.01045 0.00286 0.00000 -0.02038 -0.02039 -2.03084 D17 0.07346 0.00122 0.00000 -0.01847 -0.01846 0.05499 D18 2.20243 0.00029 0.00000 -0.02041 -0.02041 2.18202 D19 0.05850 -0.01608 0.00000 -0.00513 -0.00515 0.05335 D20 2.14241 -0.01772 0.00000 -0.00322 -0.00322 2.13918 D21 -2.01181 -0.01865 0.00000 -0.00516 -0.00516 -2.01697 D22 2.17226 0.02401 0.00000 -0.00095 -0.00094 2.17131 D23 -2.02702 0.02237 0.00000 0.00097 0.00098 -2.02604 D24 0.10195 0.02144 0.00000 -0.00097 -0.00096 0.10099 D25 2.14691 -0.01761 0.00000 -0.02350 -0.02350 2.12341 D26 -2.04145 -0.00919 0.00000 -0.01955 -0.01955 -2.06099 D27 0.02318 -0.01487 0.00000 -0.01780 -0.01779 0.00539 D28 0.08037 0.01872 0.00000 -0.02550 -0.02552 0.05485 D29 2.17520 0.02713 0.00000 -0.02156 -0.02157 2.15363 D30 -2.04336 0.02145 0.00000 -0.01981 -0.01981 -2.06317 D31 -2.02368 -0.00761 0.00000 -0.02812 -0.02812 -2.05180 D32 0.07115 0.00080 0.00000 -0.02418 -0.02417 0.04697 D33 2.13577 -0.00488 0.00000 -0.02242 -0.02241 2.11336 D34 0.69386 0.00499 0.00000 -0.03587 -0.03614 0.65772 D35 2.95697 0.00181 0.00000 0.00973 0.00983 2.96680 D36 -1.37738 -0.00159 0.00000 -0.02039 -0.02049 -1.39787 D37 3.09031 0.01220 0.00000 -0.00277 -0.00285 3.08745 D38 -0.92977 0.00902 0.00000 0.04283 0.04311 -0.88665 D39 1.01907 0.00562 0.00000 0.01272 0.01280 1.03186 D40 -2.42318 0.00851 0.00000 0.00975 0.00976 -2.41342 D41 1.68911 -0.00914 0.00000 0.00235 0.00271 1.69182 D42 -0.37923 0.00152 0.00000 0.01912 0.01874 -0.36049 D43 1.14149 -0.01062 0.00000 0.05024 0.05012 1.19161 D44 -0.95230 -0.03874 0.00000 0.04506 0.04512 -0.90718 D45 -3.04013 0.01935 0.00000 0.06453 0.06459 -2.97554 D46 2.36604 -0.00026 0.00000 -0.00033 -0.00032 2.36572 D47 -1.80119 -0.00007 0.00000 0.00098 0.00099 -1.80020 D48 0.31958 0.00020 0.00000 0.00599 0.00597 0.32555 D49 1.06212 0.00002 0.00000 0.00361 0.00362 1.06574 D50 -3.11278 0.00002 0.00000 0.00241 0.00241 -3.11037 D51 -1.00549 0.00007 0.00000 0.00088 0.00089 -1.00460 D52 -3.05529 0.00005 0.00000 -0.00717 -0.00721 -3.06250 D53 -0.94701 0.00005 0.00000 -0.00838 -0.00841 -0.95543 D54 1.16028 0.00010 0.00000 -0.00990 -0.00994 1.15035 D55 -1.11760 -0.00008 0.00000 0.00768 0.00771 -1.10988 D56 0.99068 -0.00008 0.00000 0.00647 0.00651 0.99719 D57 3.09798 -0.00003 0.00000 0.00495 0.00498 3.10296 Item Value Threshold Converged? Maximum Force 0.701294 0.000450 NO RMS Force 0.109190 0.000300 NO Maximum Displacement 0.179343 0.001800 NO RMS Displacement 0.054895 0.001200 NO Predicted change in Energy=-1.814053D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006496 0.010013 -0.019996 2 6 0 0.088953 -0.022359 1.455016 3 6 0 1.373260 -0.033521 2.061264 4 1 0 2.141905 0.574174 1.585066 5 1 0 1.365371 0.115781 3.145682 6 1 0 -0.654123 -0.675250 1.911504 7 6 0 -0.899794 0.748693 -0.336461 8 1 0 -1.380005 1.171687 0.576732 9 1 0 -0.525715 1.588398 -0.919071 10 1 0 -1.644000 0.204797 -0.921531 11 6 0 1.043360 0.416603 -0.497733 12 1 0 0.874819 1.353785 -1.026740 13 1 0 1.782354 0.598599 0.282698 14 1 0 1.435572 -0.299836 -1.219062 15 6 0 -0.208359 -1.117246 -0.411035 16 1 0 -1.127858 -1.152225 -0.987399 17 1 0 0.608884 -1.469332 -1.042265 18 1 0 -0.281984 -1.811859 0.427167 19 1 0 1.718686 -1.299275 1.950378 20 8 0 1.963958 -2.596393 1.972663 21 6 0 2.546465 -2.903661 3.191312 22 1 0 2.103721 -3.823674 3.633519 23 6 0 4.067169 -3.119828 3.093838 24 1 0 4.561172 -2.206736 2.736980 25 1 0 4.509629 -3.393523 4.062279 26 1 0 4.291758 -3.919033 2.375626 27 1 0 2.371330 -2.115121 3.958824 28 35 0 -1.018014 2.137000 1.693402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477669 0.000000 3 C 2.490298 1.420249 0.000000 4 H 2.730288 2.141816 1.089437 0.000000 5 H 3.446628 2.122894 1.094675 1.802401 0.000000 6 H 2.153299 1.089408 2.131790 3.079837 2.495453 7 C 1.211264 2.186671 3.395250 3.602035 4.202008 8 H 1.904718 2.086855 3.352138 3.711820 3.905321 9 H 1.892850 2.934049 3.888332 3.796781 4.718794 10 H 1.890725 2.950034 4.249438 4.555496 5.060282 11 C 1.211873 2.217388 2.619144 2.360018 3.669967 12 H 1.890301 2.944566 3.421817 3.005799 4.379771 13 H 1.895186 2.151168 1.931380 1.351309 2.933200 14 H 1.891038 3.006837 3.291709 3.020916 4.385049 15 C 1.212348 2.183877 3.128617 3.516967 4.080100 16 H 1.890351 2.953408 4.098956 4.504374 4.990630 17 H 1.896410 2.932656 3.503958 3.664552 4.541338 18 H 1.897997 2.096754 2.927899 3.592926 3.717512 19 H 2.920309 2.128832 1.316718 1.955090 1.885727 20 O 3.820432 3.226337 2.631555 3.199123 3.014990 21 C 5.025280 4.166052 3.300169 3.852146 3.242544 22 H 5.695936 4.822360 4.167831 4.851668 4.037629 23 C 5.998411 5.301533 4.224765 4.430427 4.215633 24 H 5.767146 5.139619 3.916916 3.861764 3.971683 25 H 6.966149 6.140435 5.013031 5.242644 4.800179 26 H 6.288074 5.804753 4.869666 5.043387 5.043456 27 H 5.093097 3.982204 2.988299 3.594394 2.578774 28 Br 2.917092 2.438245 3.250336 3.526933 3.446008 6 7 8 9 10 6 H 0.000000 7 C 2.672324 0.000000 8 H 2.391589 1.115099 0.000000 9 H 3.626672 1.088335 1.772254 0.000000 10 H 3.127367 1.091775 1.802598 1.779022 0.000000 11 C 3.142931 1.977913 2.756324 2.003154 2.728803 12 H 3.884318 1.997967 2.772816 1.424124 2.770503 13 H 3.195641 2.756774 3.227289 2.784086 3.653101 14 H 3.782619 2.707828 3.649346 2.738990 3.134795 15 C 2.405879 1.991325 2.754569 2.771160 2.017292 16 H 2.975831 2.022183 2.812588 2.806824 1.453358 17 H 3.309155 2.773789 3.681278 3.263771 2.809407 18 H 1.906207 2.742489 3.182698 3.665175 2.782260 19 H 2.453801 4.034878 4.194572 4.648626 4.670947 20 O 3.247903 4.972195 5.227727 5.663309 5.407437 21 C 4.104569 6.136903 6.233911 6.819980 6.643642 22 H 4.525882 6.759319 6.814244 7.545232 7.143001 23 C 5.446510 7.169598 7.377305 7.704895 7.732643 24 H 5.497833 6.928402 7.167844 7.324354 7.596338 25 H 6.219258 8.109792 8.226662 8.659565 8.697897 26 H 5.932898 7.489679 7.830730 8.024641 7.944207 27 H 3.926591 6.111559 6.026124 6.775159 6.732217 28 Br 2.844071 2.462055 1.519809 2.714468 3.311063 11 12 13 14 15 11 C 0.000000 12 H 1.089295 0.000000 13 H 1.090095 1.763109 0.000000 14 H 1.089693 1.756671 1.784020 0.000000 15 C 1.981668 2.767374 2.718148 2.005886 0.000000 16 H 2.723083 3.208169 3.625999 2.711348 1.085771 17 H 2.010481 2.835657 2.721929 1.443049 1.091010 18 H 2.752820 3.670604 3.176896 2.818915 1.091095 19 H 3.064890 4.076036 2.527278 3.335323 3.053343 20 O 4.003561 5.078045 3.618968 3.967426 3.548076 21 C 5.185801 6.221913 4.616245 5.240743 4.874139 22 H 6.014279 7.073492 5.557677 6.034186 5.387845 23 C 5.877853 6.869023 5.191299 5.786084 5.880017 24 H 5.451631 6.358624 4.649218 5.390354 5.817681 25 H 6.879375 7.851553 6.136799 6.849328 6.888496 26 H 6.132375 7.145220 5.575522 5.846210 5.988867 27 H 5.294717 6.255293 4.607067 5.566094 5.171674 28 Br 3.465560 3.405204 3.492682 4.521140 3.959080 16 17 18 19 20 16 H 0.000000 17 H 1.766307 0.000000 18 H 1.775280 1.752199 0.000000 19 H 4.093284 3.196325 2.566241 0.000000 20 O 4.517401 3.492317 2.836953 1.320291 0.000000 21 C 5.833507 4.871827 4.102761 2.190705 1.385220 22 H 6.239602 5.444302 4.474336 3.058399 2.069830 23 C 6.893205 5.638371 5.266597 3.183911 2.440188 24 H 6.880993 5.517884 5.380271 3.085767 2.735240 25 H 7.893284 6.706318 6.218943 4.078647 3.388562 26 H 6.952510 5.589863 5.399610 3.696575 2.707473 27 H 6.134868 5.341737 4.427713 2.263935 2.083845 28 Br 4.244734 4.810021 4.211720 4.400404 5.601353 21 22 23 24 25 21 C 0.000000 22 H 1.112651 0.000000 23 C 1.539081 2.154479 0.000000 24 H 2.179717 3.075278 1.097782 0.000000 25 H 2.202853 2.481382 1.099344 1.779758 0.000000 26 H 2.177699 2.525647 1.097723 1.770627 1.780008 27 H 1.114244 1.759713 2.152558 2.509323 2.493458 28 Br 6.352756 7.002780 7.446782 7.147337 8.170257 26 27 28 26 H 0.000000 27 H 3.073866 0.000000 28 Br 8.082985 5.890698 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 -0.641479 1.289615 0.027755 2 6 0 -0.181473 -0.065996 -0.338608 3 6 0 0.794130 -0.694280 0.480272 4 1 0 0.710066 -0.526952 1.553495 5 1 0 0.962545 -1.752453 0.256170 6 1 0 -0.053378 -0.199472 -1.412193 7 6 0 -1.835377 1.354008 -0.166203 8 1 0 -2.209431 0.377250 -0.552820 9 1 0 -2.365530 1.554223 0.762950 10 1 0 -2.059115 2.142028 -0.887963 11 6 0 -0.409816 1.519254 1.194903 12 1 0 -1.339288 1.663614 1.744271 13 1 0 0.126217 0.687682 1.652578 14 1 0 0.173379 2.434489 1.293178 15 6 0 -0.054385 2.088917 -0.669544 16 1 0 -0.758528 2.686502 -1.240485 17 1 0 0.553707 2.759352 -0.060412 18 1 0 0.625627 1.580783 -1.355017 19 1 0 1.908640 -0.133080 0.059954 20 8 0 3.017666 0.322523 -0.492907 21 6 0 3.927078 -0.720430 -0.556584 22 1 0 4.436099 -0.756687 -1.545308 23 6 0 5.018226 -0.634186 0.525417 24 1 0 4.568814 -0.677074 1.526073 25 1 0 5.749617 -1.450705 0.442219 26 1 0 5.557114 0.318859 0.446027 27 1 0 3.440005 -1.717788 -0.458721 28 35 0 -2.396266 -1.039776 -0.036148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5508361 0.3781254 0.3278440 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 874.9371562608 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.37D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999981 0.002275 -0.000794 0.005630 Ang= 0.70 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= 11513043. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 4.29D-15 for 1239 119. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1945 1700. Error on total polarization charges = 0.01278 SCF Done: E(RB3LYP) = -2962.14254088 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0050 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 0.19750732D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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= 2.97D+02 1.26D+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= 3.49D+01 1.18D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 3.91D-01 6.29D-02. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.07D-03 3.78D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.48D-06 1.07D-04. 49 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 1.10D-09 3.16D-06. 4 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 6.13D-13 6.21D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 4.15D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 474 with 87 vectors. Isotropic polarizability for W= 0.000000 172.51 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. 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 0.017846345 0.017805026 0.301268273 2 6 0.041293654 -0.001554883 0.074624647 3 6 -0.016612612 0.000237282 0.026395604 4 1 0.001173086 -0.000055586 0.015984605 5 1 0.000500957 -0.005906692 0.000621282 6 1 -0.005893790 0.010728914 0.007471955 7 6 -0.353761271 0.225729240 -0.150077789 8 1 -0.034041838 -0.050649044 -0.092724897 9 1 -0.036511114 0.014687599 0.000110430 10 1 -0.016245877 0.027872281 -0.010753457 11 6 0.388633846 0.158444355 -0.158871028 12 1 0.035769635 0.003211264 -0.005085362 13 1 0.015783483 0.005933785 -0.034309788 14 1 0.028279835 0.022898434 -0.005368407 15 6 -0.076460468 -0.429774034 -0.105186439 16 1 0.002097472 -0.034952570 -0.003586650 17 1 -0.015932569 -0.031528371 0.001108889 18 1 -0.004329297 -0.025913130 -0.007938851 19 1 0.005646419 -0.021617885 0.001309015 20 8 -0.002034184 0.012607929 -0.000960554 21 6 0.001581510 -0.000048928 0.002092312 22 1 -0.000424599 -0.000004987 -0.001036786 23 6 0.000025137 -0.000102107 -0.000327414 24 1 0.000001384 0.000037990 0.000126120 25 1 -0.000066694 0.000005924 0.000019183 26 1 -0.000026619 -0.000020929 0.000070754 27 1 -0.000372701 0.000259758 -0.000575438 28 35 0.024080870 0.101669364 0.145599790 ------------------------------------------------------------------- Cartesian Forces: Max 0.429774034 RMS 0.094928212 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.544995038 RMS 0.085470991 Search for a saddle point. Step number 3 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.06423 -0.04094 -0.02789 -0.02075 -0.00591 Eigenvalues --- -0.00146 0.00194 0.00303 0.00397 0.01153 Eigenvalues --- 0.02155 0.03137 0.03424 0.03772 0.04201 Eigenvalues --- 0.04353 0.04522 0.04558 0.04681 0.04850 Eigenvalues --- 0.04917 0.05271 0.05444 0.06025 0.06243 Eigenvalues --- 0.06807 0.08688 0.08837 0.09998 0.10577 Eigenvalues --- 0.10731 0.11293 0.11804 0.12258 0.12331 Eigenvalues --- 0.12587 0.13045 0.14479 0.15258 0.16332 Eigenvalues --- 0.16614 0.17946 0.19461 0.19959 0.21309 Eigenvalues --- 0.21701 0.23237 0.23540 0.24736 0.26757 Eigenvalues --- 0.27954 0.28402 0.28685 0.29481 0.31218 Eigenvalues --- 0.31788 0.31947 0.32689 0.32887 0.33176 Eigenvalues --- 0.33193 0.33347 0.33766 0.34034 0.34226 Eigenvalues --- 0.34812 0.35262 0.35480 0.37995 0.41048 Eigenvalues --- 0.46609 0.50316 0.61128 0.68985 1.21861 Eigenvalues --- 1.48524 1.49728 1.67824 Eigenvectors required to have negative eigenvalues: R20 R9 D45 D43 R5 1 0.68413 -0.43751 -0.19605 -0.17504 0.16111 D38 A16 D34 D44 D3 1 -0.15902 -0.13864 0.13648 -0.13029 -0.11722 RFO step: Lambda0=9.192110904D-03 Lambda=-4.83671021D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.09242738 RMS(Int)= 0.00366653 Iteration 2 RMS(Cart)= 0.00483057 RMS(Int)= 0.00006524 Iteration 3 RMS(Cart)= 0.00001489 RMS(Int)= 0.00006442 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79239 0.12710 0.00000 0.04649 0.04649 2.83888 R2 2.28896 0.53452 0.00000 0.13400 0.13400 2.42296 R3 2.29011 0.54500 0.00000 0.13757 0.13756 2.42767 R4 2.29101 0.53958 0.00000 0.13624 0.13624 2.42725 R5 2.68388 0.00920 0.00000 0.01974 0.01974 2.70362 R6 2.05868 0.00072 0.00000 -0.00028 -0.00028 2.05841 R7 2.05874 -0.00619 0.00000 -0.00190 -0.00190 2.05684 R8 2.06864 -0.00019 0.00000 -0.00063 -0.00063 2.06800 R9 2.48824 0.00963 0.00000 -0.04221 -0.04221 2.44603 R10 2.10723 0.06694 0.00000 0.02133 0.02133 2.12857 R11 2.05666 -0.00128 0.00000 0.00242 0.00242 2.05908 R12 2.06316 0.00295 0.00000 0.00112 0.00112 2.06428 R13 2.87202 0.17729 0.00000 0.12423 0.12423 2.99625 R14 2.05847 -0.00030 0.00000 -0.00026 -0.00026 2.05821 R15 2.05998 -0.01287 0.00000 0.00125 0.00125 2.06123 R16 2.05922 -0.00133 0.00000 0.00275 0.00275 2.06198 R17 2.05181 0.00125 0.00000 0.00572 0.00572 2.05753 R18 2.06171 -0.00240 0.00000 -0.00207 -0.00207 2.05964 R19 2.06187 0.01069 0.00000 0.00242 0.00242 2.06429 R20 2.49499 -0.01281 0.00000 0.07122 0.07122 2.56621 R21 2.61769 0.00061 0.00000 -0.00715 -0.00715 2.61054 R22 2.10261 -0.00024 0.00000 0.00318 0.00318 2.10578 R23 2.90844 -0.00004 0.00000 0.00249 0.00249 2.91093 R24 2.10562 -0.00015 0.00000 0.00355 0.00355 2.10917 R25 2.07451 -0.00000 0.00000 0.00030 0.00030 2.07481 R26 2.07746 -0.00001 0.00000 0.00067 0.00067 2.07813 R27 2.07440 -0.00004 0.00000 0.00030 0.00030 2.07470 A1 1.89221 -0.01940 0.00000 -0.01048 -0.01051 1.88170 A2 1.93169 0.01514 0.00000 0.00640 0.00645 1.93814 A3 1.88755 -0.02531 0.00000 -0.01078 -0.01083 1.87673 A4 1.90982 0.00302 0.00000 0.00308 0.00306 1.91288 A5 1.92855 0.01918 0.00000 0.00135 0.00124 1.92979 A6 1.91392 0.00711 0.00000 0.01011 0.01011 1.92403 A7 2.06772 0.10172 0.00000 0.01849 0.01845 2.08617 A8 1.97506 -0.03842 0.00000 -0.01005 -0.01014 1.96492 A9 2.01887 -0.04512 0.00000 -0.02639 -0.02642 1.99245 A10 2.03425 0.01248 0.00000 0.00514 0.00519 2.03945 A11 1.99904 -0.00454 0.00000 -0.00580 -0.00577 1.99326 A12 1.78118 0.00216 0.00000 -0.00694 -0.00691 1.77427 A13 1.94122 -0.00535 0.00000 -0.00378 -0.00385 1.93738 A14 1.89053 -0.00296 0.00000 0.00266 0.00264 1.89318 A15 1.78895 -0.00316 0.00000 0.01003 0.00999 1.79894 A16 1.91727 -0.01595 0.00000 -0.02774 -0.02780 1.88947 A17 1.93180 0.03332 0.00000 0.00814 0.00779 1.93959 A18 1.92434 0.03307 0.00000 0.01264 0.01272 1.93706 A19 1.86893 -0.01424 0.00000 -0.01880 -0.01892 1.85001 A20 1.91164 -0.01205 0.00000 0.03191 0.03208 1.94372 A21 1.90900 -0.02608 0.00000 -0.00659 -0.00657 1.90243 A22 2.40397 0.06931 0.00000 -0.00499 -0.00499 2.39899 A23 1.92593 0.03682 0.00000 0.00428 0.00426 1.93019 A24 1.93243 0.03416 0.00000 0.01130 0.01121 1.94364 A25 1.92657 0.03686 0.00000 0.01982 0.01969 1.94626 A26 1.88487 -0.03726 0.00000 -0.01579 -0.01578 1.86909 A27 1.87536 -0.03576 0.00000 -0.01055 -0.01061 1.86475 A28 1.91737 -0.03875 0.00000 -0.01057 -0.01075 1.90663 A29 1.92971 0.03715 0.00000 0.00981 0.00979 1.93949 A30 1.93257 0.03764 0.00000 0.00691 0.00685 1.93942 A31 1.93490 0.01888 0.00000 0.01222 0.01216 1.94706 A32 1.89319 -0.03419 0.00000 -0.00995 -0.00998 1.88321 A33 1.90725 -0.03168 0.00000 -0.01819 -0.01821 1.88904 A34 1.86458 -0.03207 0.00000 -0.00202 -0.00211 1.86247 A35 1.88693 -0.00006 0.00000 -0.00262 -0.00262 1.88431 A36 1.94521 -0.00099 0.00000 0.00446 0.00446 1.94967 A37 1.97244 0.00076 0.00000 0.00143 0.00143 1.97387 A38 1.96374 -0.00060 0.00000 0.00177 0.00178 1.96552 A39 1.87780 0.00031 0.00000 -0.00350 -0.00351 1.87429 A40 1.82230 0.00029 0.00000 -0.00119 -0.00120 1.82110 A41 1.87373 0.00026 0.00000 -0.00362 -0.00362 1.87011 A42 1.92665 0.00001 0.00000 -0.00065 -0.00065 1.92600 A43 1.95719 -0.00012 0.00000 0.00200 0.00200 1.95918 A44 1.92394 0.00002 0.00000 -0.00056 -0.00056 1.92338 A45 1.88844 0.00001 0.00000 -0.00050 -0.00050 1.88794 A46 1.87634 0.00006 0.00000 -0.00023 -0.00023 1.87611 A47 1.88890 0.00003 0.00000 -0.00014 -0.00014 1.88876 A48 3.24149 -0.00272 0.00000 -0.00435 -0.00432 3.23717 A49 3.22605 -0.00231 0.00000 0.01255 0.01253 3.23858 D1 -2.44984 -0.00733 0.00000 -0.03756 -0.03753 -2.48737 D2 1.38674 -0.01062 0.00000 -0.00231 -0.00224 1.38449 D3 -0.35508 -0.00669 0.00000 -0.03651 -0.03653 -0.39161 D4 -2.80168 -0.00998 0.00000 -0.00126 -0.00124 -2.80293 D5 1.74179 -0.00478 0.00000 -0.02705 -0.02712 1.71467 D6 -0.70481 -0.00808 0.00000 0.00820 0.00816 -0.69665 D7 0.00409 0.01068 0.00000 -0.07498 -0.07501 -0.07092 D8 2.06432 0.00359 0.00000 -0.11036 -0.11036 1.95395 D9 -2.10431 0.01477 0.00000 -0.10487 -0.10482 -2.20913 D10 -2.10427 0.00226 0.00000 -0.07823 -0.07827 -2.18254 D11 -0.04405 -0.00483 0.00000 -0.11361 -0.11362 -0.15767 D12 2.07051 0.00634 0.00000 -0.10812 -0.10808 1.96243 D13 2.06981 -0.02068 0.00000 -0.09363 -0.09366 1.97614 D14 -2.15315 -0.02777 0.00000 -0.12901 -0.12902 -2.28217 D15 -0.03859 -0.01659 0.00000 -0.12352 -0.12348 -0.16207 D16 -2.03084 0.00073 0.00000 -0.11404 -0.11400 -2.14485 D17 0.05499 -0.00010 0.00000 -0.12371 -0.12374 -0.06875 D18 2.18202 -0.00113 0.00000 -0.11606 -0.11602 2.06600 D19 0.05335 -0.01196 0.00000 -0.12108 -0.12106 -0.06771 D20 2.13918 -0.01279 0.00000 -0.13075 -0.13080 2.00838 D21 -2.01697 -0.01382 0.00000 -0.12310 -0.12308 -2.14005 D22 2.17131 0.01812 0.00000 -0.11109 -0.11108 2.06023 D23 -2.02604 0.01729 0.00000 -0.12076 -0.12082 -2.14686 D24 0.10099 0.01626 0.00000 -0.11311 -0.11309 -0.01210 D25 2.12341 -0.01405 0.00000 -0.09222 -0.09221 2.03121 D26 -2.06099 -0.00787 0.00000 -0.09373 -0.09373 -2.15472 D27 0.00539 -0.01177 0.00000 -0.08406 -0.08403 -0.07864 D28 0.05485 0.01372 0.00000 -0.07378 -0.07377 -0.01892 D29 2.15363 0.01990 0.00000 -0.07529 -0.07529 2.07834 D30 -2.06317 0.01599 0.00000 -0.06562 -0.06559 -2.12876 D31 -2.05180 -0.00686 0.00000 -0.08500 -0.08503 -2.13683 D32 0.04697 -0.00068 0.00000 -0.08651 -0.08655 -0.03958 D33 2.11336 -0.00459 0.00000 -0.07685 -0.07685 2.03651 D34 0.65772 0.00204 0.00000 0.00930 0.00928 0.66700 D35 2.96680 0.00217 0.00000 0.00263 0.00259 2.96939 D36 -1.39787 -0.00210 0.00000 0.00815 0.00812 -1.38975 D37 3.08745 0.00998 0.00000 -0.01994 -0.01990 3.06755 D38 -0.88665 0.01011 0.00000 -0.02661 -0.02659 -0.91324 D39 1.03186 0.00585 0.00000 -0.02109 -0.02106 1.01080 D40 -2.41342 0.00632 0.00000 0.01825 0.01823 -2.39519 D41 1.69182 -0.00734 0.00000 0.01701 0.01712 1.70895 D42 -0.36049 0.00168 0.00000 0.01129 0.01120 -0.34929 D43 1.19161 -0.00669 0.00000 -0.02080 -0.02049 1.17112 D44 -0.90718 -0.02928 0.00000 -0.00367 -0.00399 -0.91117 D45 -2.97554 0.01646 0.00000 -0.00240 -0.00238 -2.97792 D46 2.36572 -0.00021 0.00000 0.00579 0.00579 2.37151 D47 -1.80020 0.00001 0.00000 0.00554 0.00554 -1.79467 D48 0.32555 0.00048 0.00000 0.00317 0.00317 0.32872 D49 1.06574 0.00023 0.00000 -0.00148 -0.00148 1.06426 D50 -3.11037 0.00016 0.00000 -0.00122 -0.00122 -3.11160 D51 -1.00460 0.00013 0.00000 -0.00045 -0.00045 -1.00505 D52 -3.06250 -0.00031 0.00000 0.00261 0.00261 -3.05989 D53 -0.95543 -0.00038 0.00000 0.00287 0.00287 -0.95256 D54 1.15035 -0.00041 0.00000 0.00365 0.00364 1.15399 D55 -1.10988 0.00029 0.00000 -0.00207 -0.00206 -1.11194 D56 0.99719 0.00022 0.00000 -0.00180 -0.00180 0.99539 D57 3.10296 0.00019 0.00000 -0.00103 -0.00102 3.10194 Item Value Threshold Converged? Maximum Force 0.544995 0.000450 NO RMS Force 0.085471 0.000300 NO Maximum Displacement 0.399544 0.001800 NO RMS Displacement 0.093468 0.001200 NO Predicted change in Energy=-2.147727D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017330 0.025118 -0.036302 2 6 0 0.134339 0.014010 1.461361 3 6 0 1.430286 -0.001862 2.067293 4 1 0 2.204249 0.595074 1.588408 5 1 0 1.421753 0.162002 3.149261 6 1 0 -0.586166 -0.653535 1.932261 7 6 0 -0.972124 0.779113 -0.346858 8 1 0 -1.468281 1.120225 0.605099 9 1 0 -0.633412 1.684313 -0.850003 10 1 0 -1.675873 0.253400 -0.996189 11 6 0 1.090347 0.476628 -0.579578 12 1 0 0.867586 1.334842 -1.212119 13 1 0 1.806550 0.810028 0.172520 14 1 0 1.561580 -0.272600 -1.217704 15 6 0 -0.198916 -1.182590 -0.416405 16 1 0 -1.174351 -1.275880 -0.891067 17 1 0 0.554766 -1.509847 -1.132489 18 1 0 -0.158984 -1.880756 0.422791 19 1 0 1.752534 -1.251139 1.962936 20 8 0 1.966945 -2.591940 1.982633 21 6 0 2.526378 -2.916042 3.203436 22 1 0 2.060518 -3.828881 3.640972 23 6 0 4.044302 -3.166257 3.125145 24 1 0 4.562706 -2.263200 2.776978 25 1 0 4.469912 -3.452492 4.097908 26 1 0 4.259813 -3.968128 2.406883 27 1 0 2.362463 -2.125513 3.974107 28 35 0 -1.111238 2.046563 1.841377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502269 0.000000 3 C 2.534223 1.430693 0.000000 4 H 2.783370 2.153672 1.088431 0.000000 5 H 3.484101 2.127990 1.094339 1.798920 0.000000 6 H 2.167953 1.089262 2.123438 3.076308 2.485544 7 C 1.282175 2.253730 3.494227 3.724039 4.281860 8 H 1.953892 2.127273 3.434936 3.837988 3.967777 9 H 1.959209 2.953263 3.951285 3.896743 4.747131 10 H 1.959702 3.061655 4.370161 4.674636 5.175751 11 C 1.284669 2.300738 2.711169 2.440280 3.756735 12 H 1.954701 3.070789 3.585799 3.190121 4.550197 13 H 1.964942 2.256335 2.095449 1.486307 3.070667 14 H 1.966992 3.049025 3.298749 3.006684 4.390765 15 C 1.284446 2.251426 3.196432 3.599245 4.141071 16 H 1.960439 2.985030 4.142361 4.589466 5.013134 17 H 1.961270 3.037591 3.644058 3.815071 4.677620 18 H 1.968302 2.180551 2.959799 3.615697 3.755693 19 H 2.938830 2.114410 1.294382 1.937220 1.874499 20 O 3.837459 3.228179 2.646445 3.220060 3.040140 21 C 5.043972 4.164358 3.314315 3.878146 3.270700 22 H 5.705285 4.819614 4.185657 4.879043 4.071479 23 C 6.032920 5.307549 4.238575 4.460377 4.237410 24 H 5.814756 5.150433 3.928021 3.891625 3.985697 25 H 7.000782 6.145340 5.026884 5.273861 4.822423 26 H 6.317740 5.811279 4.883934 5.071298 5.065933 27 H 5.119399 3.981957 3.002463 3.621904 2.607303 28 Br 2.980870 2.413949 3.272068 3.628121 3.417335 6 7 8 9 10 6 H 0.000000 7 C 2.719528 0.000000 8 H 2.384474 1.126389 0.000000 9 H 3.634386 1.089618 1.769893 0.000000 10 H 3.253585 1.092368 1.832650 1.776403 0.000000 11 C 3.224484 2.097485 2.892102 2.122023 2.806308 12 H 3.994266 2.107616 2.967257 1.583115 2.772242 13 H 3.311162 2.826966 3.317810 2.786277 3.715237 14 H 3.831476 2.878217 3.800347 2.963564 3.287377 15 C 2.438462 2.109732 2.820943 2.931882 2.140005 16 H 2.950332 2.135429 2.840111 3.009492 1.612846 17 H 3.380487 2.861459 3.745559 3.419682 2.846642 18 H 1.991747 2.885907 3.279235 3.815076 2.978100 19 H 2.414039 4.108629 4.223830 4.714047 4.772215 20 O 3.205982 5.042683 5.241998 5.750828 5.499042 21 C 4.052499 6.204698 6.245007 6.897674 6.733582 22 H 4.472968 6.806858 6.794306 7.604040 7.220035 23 C 5.401663 7.265347 7.423822 7.823735 7.835805 24 H 5.460352 7.046159 7.248270 7.465754 7.712971 25 H 6.171556 8.202328 8.268712 8.769977 8.800803 26 H 5.890272 7.582385 7.870758 8.154818 8.039563 27 H 3.876888 6.182804 6.046456 6.838281 6.831635 28 Br 2.752180 2.532618 1.585549 2.757366 3.403826 11 12 13 14 15 11 C 0.000000 12 H 1.089157 0.000000 13 H 1.090758 1.753370 0.000000 14 H 1.091150 1.750866 1.778994 0.000000 15 C 2.107565 2.847464 2.887777 2.137641 0.000000 16 H 2.880480 3.329932 3.790514 2.932334 1.088797 17 H 2.130408 2.862945 2.941399 1.597409 1.089913 18 H 2.850058 3.750580 3.341598 2.870145 1.092374 19 H 3.144526 4.189440 2.730736 3.333238 3.078006 20 O 4.092609 5.180217 3.856893 3.973136 3.525990 21 C 5.280491 6.349703 4.856769 5.240716 4.851323 22 H 6.106691 7.186071 5.797770 6.041755 5.345110 23 C 5.976740 7.011652 5.434737 5.779056 5.872172 24 H 5.552512 6.520177 4.881017 5.378357 5.834248 25 H 6.981283 8.005730 6.377401 6.842941 6.879639 26 H 6.222565 7.261259 5.817358 5.837381 5.967449 27 H 5.396801 6.411369 4.835133 5.570422 5.169755 28 Br 3.629421 3.707577 3.581562 4.677655 4.044421 16 17 18 19 20 16 H 0.000000 17 H 1.761497 0.000000 18 H 1.767221 1.750975 0.000000 19 H 4.088105 3.329150 2.534239 0.000000 20 O 4.456221 3.587361 2.731019 1.357980 0.000000 21 C 5.757646 4.966376 4.001871 2.215757 1.381437 22 H 6.125485 5.516443 4.367845 3.091183 2.070958 23 C 6.851118 5.748739 5.159732 3.204779 2.439382 24 H 6.880637 5.649341 5.289878 3.095803 2.734416 25 H 7.841251 6.816106 6.115841 4.097341 3.388183 26 H 6.903247 5.683105 5.274421 3.723650 2.707606 27 H 6.074607 5.451985 4.362275 2.276258 2.083257 28 Br 4.302193 4.926206 4.282874 4.369302 5.568741 21 22 23 24 25 21 C 0.000000 22 H 1.114333 0.000000 23 C 1.540399 2.154193 0.000000 24 H 2.180527 3.075514 1.097941 0.000000 25 H 2.205716 2.481056 1.099701 1.779855 0.000000 26 H 2.178573 2.525721 1.097881 1.770733 1.780334 27 H 1.116126 1.761707 2.152316 2.508614 2.493499 28 Br 6.301976 6.915159 7.443194 7.186309 8.153574 26 27 28 26 H 0.000000 27 H 3.074306 0.000000 28 Br 8.083594 5.832783 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 -0.650113 1.337910 0.023454 2 6 0 -0.195824 -0.071406 -0.230046 3 6 0 0.798311 -0.655004 0.617298 4 1 0 0.743927 -0.413846 1.677283 5 1 0 0.942064 -1.729304 0.466321 6 1 0 -0.057871 -0.282179 -1.289779 7 6 0 -1.909485 1.392257 -0.211067 8 1 0 -2.239732 0.387971 -0.599782 9 1 0 -2.473039 1.559263 0.706420 10 1 0 -2.141182 2.189574 -0.920905 11 6 0 -0.422874 1.684224 1.239514 12 1 0 -1.345095 1.996617 1.727555 13 1 0 -0.018245 0.854153 1.820040 14 1 0 0.265095 2.529477 1.292949 15 6 0 -0.007338 2.102687 -0.783861 16 1 0 -0.683890 2.594636 -1.480814 17 1 0 0.536732 2.876503 -0.242466 18 1 0 0.732566 1.544577 -1.362079 19 1 0 1.885472 -0.143626 0.135635 20 8 0 3.000472 0.282916 -0.511624 21 6 0 3.897363 -0.766989 -0.552326 22 1 0 4.368523 -0.867860 -1.557100 23 6 0 5.034518 -0.630517 0.477762 24 1 0 4.626347 -0.611324 1.496832 25 1 0 5.756525 -1.457475 0.413038 26 1 0 5.576539 0.311374 0.321562 27 1 0 3.409697 -1.755191 -0.375192 28 35 0 -2.375873 -1.091590 -0.046311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4368743 0.3779941 0.3246542 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 859.9519017397 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.39D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999860 0.016706 0.000139 -0.000950 Ang= 1.92 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= 11595468. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1411 214. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1286 1252. Error on total polarization charges = 0.01257 SCF Done: E(RB3LYP) = -2962.36041624 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0055 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 0.19747619D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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 1.07D+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= 3.34D+01 1.30D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 3.97D-01 6.26D-02. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.04D-03 3.48D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.27D-06 1.24D-04. 44 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 8.85D-10 2.33D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 5.05D-13 5.41D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 3.32D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 468 with 87 vectors. Isotropic polarizability for W= 0.000000 173.78 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. 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 0.020197022 0.017561365 0.185134279 2 6 0.033804530 -0.002221378 0.049531130 3 6 -0.014319519 -0.000137484 0.015885817 4 1 0.000831235 0.000655032 0.009180025 5 1 0.000479629 -0.004740242 0.000528277 6 1 -0.005312753 0.008648192 0.005358085 7 6 -0.232917726 0.135643739 -0.092167444 8 1 -0.026944537 -0.039523855 -0.085314880 9 1 -0.022815023 0.010606973 0.002430098 10 1 -0.008843905 0.016946573 -0.010030855 11 6 0.239922232 0.102640424 -0.108286869 12 1 0.020671557 0.001726538 -0.007272826 13 1 0.010179677 0.007027471 -0.021578517 14 1 0.019904195 0.012567197 -0.000695993 15 6 -0.048982121 -0.274143976 -0.058344572 16 1 -0.000209960 -0.022217304 0.000086324 17 1 -0.009563692 -0.018980148 -0.001557971 18 1 -0.000062144 -0.018278070 -0.005833756 19 1 0.003550696 -0.015481296 0.000943950 20 8 -0.000973342 0.009235990 -0.000897944 21 6 0.001156603 -0.000177841 0.001782653 22 1 -0.000302341 0.000095934 -0.000751558 23 6 0.000048862 -0.000067105 -0.000138430 24 1 0.000000234 0.000022383 0.000088244 25 1 -0.000107457 0.000021055 -0.000018367 26 1 0.000020769 0.000017714 0.000089072 27 1 -0.000268669 0.000043557 -0.000395976 28 35 0.020855949 0.072508563 0.122247999 ------------------------------------------------------------------- Cartesian Forces: Max 0.274143976 RMS 0.061319146 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.344635477 RMS 0.054803839 Search for a saddle point. Step number 4 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.06215 -0.02308 -0.01648 -0.01004 -0.00009 Eigenvalues --- 0.00074 0.00302 0.00323 0.00962 0.01449 Eigenvalues --- 0.02484 0.02999 0.03765 0.04428 0.04522 Eigenvalues --- 0.04582 0.04631 0.04790 0.04867 0.04971 Eigenvalues --- 0.04990 0.05328 0.05858 0.06212 0.06545 Eigenvalues --- 0.07660 0.08824 0.09019 0.10299 0.10503 Eigenvalues --- 0.10523 0.10920 0.11562 0.12230 0.12323 Eigenvalues --- 0.13023 0.13279 0.13777 0.13873 0.16447 Eigenvalues --- 0.17375 0.17662 0.18201 0.18900 0.19738 Eigenvalues --- 0.20408 0.20943 0.22078 0.23647 0.24693 Eigenvalues --- 0.26290 0.26546 0.28045 0.28627 0.31240 Eigenvalues --- 0.32019 0.32305 0.32707 0.33113 0.33116 Eigenvalues --- 0.33167 0.33404 0.33855 0.34026 0.34191 Eigenvalues --- 0.34786 0.35086 0.35339 0.35630 0.40643 Eigenvalues --- 0.41441 0.43462 0.47553 0.60738 0.90977 Eigenvalues --- 1.04659 1.06815 1.19367 Eigenvectors required to have negative eigenvalues: R20 R9 D45 D38 D43 1 -0.71050 0.42711 0.18366 0.16989 0.16914 R5 A22 A16 D34 D44 1 -0.16819 0.14587 0.13574 -0.13357 0.12157 RFO step: Lambda0=5.350628039D-03 Lambda=-2.96800061D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.08075910 RMS(Int)= 0.00394490 Iteration 2 RMS(Cart)= 0.00432952 RMS(Int)= 0.00003197 Iteration 3 RMS(Cart)= 0.00001850 RMS(Int)= 0.00002846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83888 0.08240 0.00000 0.03734 0.03734 2.87622 R2 2.42296 0.33946 0.00000 0.12543 0.12543 2.54839 R3 2.42767 0.34464 0.00000 0.12711 0.12711 2.55478 R4 2.42725 0.34301 0.00000 0.12638 0.12638 2.55363 R5 2.70362 0.00230 0.00000 0.01854 0.01854 2.72215 R6 2.05841 0.00053 0.00000 0.00133 0.00133 2.05974 R7 2.05684 -0.00309 0.00000 0.00014 0.00014 2.05698 R8 2.06800 -0.00019 0.00000 -0.00017 -0.00017 2.06783 R9 2.44603 0.00684 0.00000 -0.05736 -0.05736 2.38867 R10 2.12857 0.04389 0.00000 0.00732 0.00732 2.13589 R11 2.05908 0.00060 0.00000 0.00366 0.00366 2.06274 R12 2.06428 0.00350 0.00000 0.00400 0.00400 2.06827 R13 2.99625 0.14238 0.00000 0.14477 0.14477 3.14103 R14 2.05821 0.00136 0.00000 0.00315 0.00315 2.06136 R15 2.06123 -0.00604 0.00000 0.00294 0.00294 2.06417 R16 2.06198 0.00036 0.00000 0.00400 0.00400 2.06598 R17 2.05753 0.00205 0.00000 0.00580 0.00580 2.06332 R18 2.05964 0.00011 0.00000 0.00277 0.00277 2.06241 R19 2.06429 0.00720 0.00000 0.00362 0.00362 2.06790 R20 2.56621 -0.00913 0.00000 0.09633 0.09633 2.66253 R21 2.61054 0.00080 0.00000 -0.00806 -0.00806 2.60248 R22 2.10578 -0.00025 0.00000 0.00387 0.00387 2.10965 R23 2.91093 -0.00003 0.00000 0.00284 0.00284 2.91378 R24 2.10917 -0.00021 0.00000 0.00405 0.00405 2.11322 R25 2.07481 -0.00001 0.00000 0.00030 0.00030 2.07511 R26 2.07813 -0.00007 0.00000 0.00065 0.00065 2.07878 R27 2.07470 -0.00006 0.00000 0.00031 0.00031 2.07500 A1 1.88170 -0.01186 0.00000 -0.00468 -0.00468 1.87702 A2 1.93814 0.00943 0.00000 -0.00038 -0.00037 1.93777 A3 1.87673 -0.01603 0.00000 -0.00405 -0.00405 1.87268 A4 1.91288 0.00211 0.00000 0.00266 0.00265 1.91553 A5 1.92979 0.01128 0.00000 0.00146 0.00144 1.93122 A6 1.92403 0.00463 0.00000 0.00467 0.00467 1.92870 A7 2.08617 0.06486 0.00000 0.01627 0.01626 2.10243 A8 1.96492 -0.02362 0.00000 -0.00977 -0.00979 1.95513 A9 1.99245 -0.02807 0.00000 -0.01960 -0.01960 1.97285 A10 2.03945 0.00693 0.00000 -0.00460 -0.00467 2.03478 A11 1.99326 -0.00264 0.00000 -0.00899 -0.00906 1.98421 A12 1.77427 0.00252 0.00000 0.01384 0.01385 1.78812 A13 1.93738 -0.00275 0.00000 -0.00237 -0.00245 1.93493 A14 1.89318 -0.00204 0.00000 0.00025 0.00026 1.89343 A15 1.79894 -0.00284 0.00000 0.00570 0.00573 1.80468 A16 1.88947 -0.01146 0.00000 -0.03478 -0.03475 1.85472 A17 1.93959 0.01968 0.00000 0.00336 0.00328 1.94286 A18 1.93706 0.02090 0.00000 0.01437 0.01445 1.95151 A19 1.85001 -0.00839 0.00000 0.00615 0.00604 1.85604 A20 1.94372 -0.00521 0.00000 0.01649 0.01660 1.96031 A21 1.90243 -0.01656 0.00000 -0.00586 -0.00595 1.89648 A22 2.39899 0.04963 0.00000 0.00542 0.00542 2.40441 A23 1.93019 0.02146 0.00000 -0.00086 -0.00086 1.92933 A24 1.94364 0.02313 0.00000 0.00832 0.00829 1.95193 A25 1.94626 0.02188 0.00000 0.01143 0.01138 1.95765 A26 1.86909 -0.02355 0.00000 -0.01138 -0.01137 1.85772 A27 1.86475 -0.02148 0.00000 -0.00039 -0.00041 1.86434 A28 1.90663 -0.02545 0.00000 -0.00848 -0.00854 1.89808 A29 1.93949 0.02217 0.00000 0.00528 0.00527 1.94477 A30 1.93942 0.02192 0.00000 -0.00086 -0.00087 1.93854 A31 1.94706 0.01428 0.00000 0.00856 0.00854 1.95560 A32 1.88321 -0.02094 0.00000 -0.00872 -0.00872 1.87449 A33 1.88904 -0.02062 0.00000 -0.00946 -0.00948 1.87956 A34 1.86247 -0.02057 0.00000 0.00439 0.00436 1.86683 A35 1.88431 0.00009 0.00000 -0.00215 -0.00215 1.88215 A36 1.94967 -0.00083 0.00000 0.00543 0.00543 1.95510 A37 1.97387 0.00079 0.00000 0.00186 0.00186 1.97573 A38 1.96552 -0.00045 0.00000 0.00245 0.00245 1.96797 A39 1.87429 0.00024 0.00000 -0.00423 -0.00424 1.87005 A40 1.82110 0.00018 0.00000 -0.00203 -0.00206 1.81904 A41 1.87011 0.00008 0.00000 -0.00437 -0.00438 1.86573 A42 1.92600 0.00002 0.00000 -0.00059 -0.00059 1.92542 A43 1.95918 -0.00016 0.00000 0.00188 0.00188 1.96107 A44 1.92338 0.00010 0.00000 -0.00043 -0.00043 1.92295 A45 1.88794 0.00003 0.00000 -0.00042 -0.00042 1.88751 A46 1.87611 0.00002 0.00000 -0.00035 -0.00035 1.87576 A47 1.88876 0.00001 0.00000 -0.00018 -0.00018 1.88858 A48 3.23717 -0.00165 0.00000 0.00133 0.00133 3.23850 A49 3.23858 -0.00233 0.00000 -0.00061 -0.00060 3.23798 D1 -2.48737 -0.00560 0.00000 -0.03675 -0.03675 -2.52412 D2 1.38449 -0.00825 0.00000 -0.01098 -0.01097 1.37353 D3 -0.39161 -0.00489 0.00000 -0.03667 -0.03668 -0.42828 D4 -2.80293 -0.00754 0.00000 -0.01090 -0.01089 -2.81382 D5 1.71467 -0.00377 0.00000 -0.03374 -0.03375 1.68092 D6 -0.69665 -0.00643 0.00000 -0.00796 -0.00796 -0.70461 D7 -0.07092 0.00607 0.00000 -0.00510 -0.00515 -0.07607 D8 1.95395 0.00009 0.00000 -0.01637 -0.01635 1.93760 D9 -2.20913 0.00690 0.00000 -0.01164 -0.01160 -2.22073 D10 -2.18254 0.00059 0.00000 -0.00336 -0.00341 -2.18595 D11 -0.15767 -0.00538 0.00000 -0.01463 -0.01461 -0.17228 D12 1.96243 0.00142 0.00000 -0.00990 -0.00986 1.95257 D13 1.97614 -0.01394 0.00000 -0.01192 -0.01197 1.96418 D14 -2.28217 -0.01992 0.00000 -0.02318 -0.02317 -2.30534 D15 -0.16207 -0.01311 0.00000 -0.01845 -0.01842 -0.18048 D16 -2.14485 -0.00285 0.00000 -0.10227 -0.10226 -2.24710 D17 -0.06875 -0.00337 0.00000 -0.11172 -0.11174 -0.18049 D18 2.06600 -0.00410 0.00000 -0.10858 -0.10857 1.95743 D19 -0.06771 -0.01033 0.00000 -0.10660 -0.10659 -0.17431 D20 2.00838 -0.01085 0.00000 -0.11605 -0.11607 1.89231 D21 -2.14005 -0.01158 0.00000 -0.11292 -0.11291 -2.25296 D22 2.06023 0.00814 0.00000 -0.09999 -0.09998 1.96025 D23 -2.14686 0.00762 0.00000 -0.10945 -0.10946 -2.25632 D24 -0.01210 0.00690 0.00000 -0.10631 -0.10630 -0.11840 D25 2.03121 -0.01039 0.00000 -0.13735 -0.13735 1.89386 D26 -2.15472 -0.00727 0.00000 -0.14542 -0.14543 -2.30015 D27 -0.07864 -0.00922 0.00000 -0.13481 -0.13480 -0.21344 D28 -0.01892 0.00705 0.00000 -0.13015 -0.13015 -0.14906 D29 2.07834 0.01018 0.00000 -0.13823 -0.13823 1.94010 D30 -2.12876 0.00823 0.00000 -0.12761 -0.12760 -2.25637 D31 -2.13683 -0.00612 0.00000 -0.13756 -0.13756 -2.27439 D32 -0.03958 -0.00300 0.00000 -0.14564 -0.14565 -0.18522 D33 2.03651 -0.00495 0.00000 -0.13502 -0.13502 1.90149 D34 0.66700 0.00147 0.00000 0.01283 0.01279 0.67979 D35 2.96939 0.00170 0.00000 -0.00544 -0.00540 2.96399 D36 -1.38975 -0.00121 0.00000 0.00540 0.00538 -1.38437 D37 3.06755 0.00672 0.00000 -0.00918 -0.00921 3.05835 D38 -0.91324 0.00695 0.00000 -0.02745 -0.02740 -0.94064 D39 1.01080 0.00404 0.00000 -0.01661 -0.01662 0.99418 D40 -2.39519 0.00401 0.00000 0.00831 0.00830 -2.38689 D41 1.70895 -0.00435 0.00000 0.00484 0.00482 1.71377 D42 -0.34929 0.00159 0.00000 0.00382 0.00385 -0.34545 D43 1.17112 -0.00728 0.00000 -0.04533 -0.04527 1.12585 D44 -0.91117 -0.01992 0.00000 -0.03471 -0.03469 -0.94586 D45 -2.97792 0.00781 0.00000 -0.04022 -0.04031 -3.01823 D46 2.37151 -0.00015 0.00000 -0.00042 -0.00042 2.37109 D47 -1.79467 0.00012 0.00000 -0.00057 -0.00057 -1.79523 D48 0.32872 0.00048 0.00000 -0.00310 -0.00310 0.32562 D49 1.06426 0.00019 0.00000 -0.00184 -0.00184 1.06241 D50 -3.11160 0.00013 0.00000 -0.00152 -0.00152 -3.11312 D51 -1.00505 0.00010 0.00000 -0.00078 -0.00078 -1.00583 D52 -3.05989 -0.00017 0.00000 0.00324 0.00324 -3.05665 D53 -0.95256 -0.00024 0.00000 0.00357 0.00356 -0.94900 D54 1.15399 -0.00027 0.00000 0.00430 0.00430 1.15829 D55 -1.11194 0.00017 0.00000 -0.00301 -0.00301 -1.11495 D56 0.99539 0.00011 0.00000 -0.00269 -0.00268 0.99270 D57 3.10194 0.00008 0.00000 -0.00195 -0.00195 3.09999 Item Value Threshold Converged? Maximum Force 0.344635 0.000450 NO RMS Force 0.054804 0.000300 NO Maximum Displacement 0.336742 0.001800 NO RMS Displacement 0.081218 0.001200 NO Predicted change in Energy=-1.325477D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014064 0.041795 -0.055558 2 6 0 0.154027 0.032264 1.459992 3 6 0 1.457132 -0.005871 2.072778 4 1 0 2.236610 0.586637 1.597177 5 1 0 1.440161 0.167647 3.153047 6 1 0 -0.559206 -0.643388 1.932029 7 6 0 -1.046397 0.816840 -0.361024 8 1 0 -1.509389 1.122378 0.623751 9 1 0 -0.734637 1.739830 -0.853357 10 1 0 -1.756963 0.296217 -1.010592 11 6 0 1.126506 0.537690 -0.642313 12 1 0 0.866861 1.325575 -1.350631 13 1 0 1.803911 0.988224 0.086585 14 1 0 1.671739 -0.225526 -1.203969 15 6 0 -0.199282 -1.233761 -0.447364 16 1 0 -1.228114 -1.381523 -0.781786 17 1 0 0.455722 -1.504013 -1.277448 18 1 0 -0.005488 -1.948743 0.358060 19 1 0 1.767649 -1.227426 1.977135 20 8 0 1.982358 -2.619691 2.002587 21 6 0 2.523777 -2.940759 3.227488 22 1 0 2.050899 -3.850788 3.668551 23 6 0 4.042738 -3.199707 3.171181 24 1 0 4.570137 -2.301100 2.824503 25 1 0 4.455611 -3.482794 4.150718 26 1 0 4.263286 -4.006509 2.459752 27 1 0 2.357918 -2.145196 3.995665 28 35 0 -1.086621 2.022353 1.955700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522028 0.000000 3 C 2.571873 1.440502 0.000000 4 H 2.822782 2.159468 1.088507 0.000000 5 H 3.513508 2.130471 1.094247 1.797391 0.000000 6 H 2.179132 1.089966 2.119401 3.072731 2.479139 7 C 1.348548 2.317903 3.587186 3.829579 4.353517 8 H 1.987468 2.157453 3.488965 3.907312 4.001087 9 H 2.019990 3.009500 4.051369 4.020358 4.822113 10 H 2.028141 3.134539 4.464173 4.778434 5.251097 11 C 1.351932 2.370834 2.788636 2.500008 3.826234 12 H 2.013100 3.174963 3.720336 3.333439 4.685359 13 H 2.029652 2.349941 2.247987 1.621847 3.195129 14 H 2.034256 3.076783 3.291106 2.970708 4.380845 15 C 1.351322 2.316388 3.256154 3.664364 4.196984 16 H 2.023919 2.989093 4.153493 4.640844 5.000253 17 H 2.019307 3.153529 3.804112 3.975657 4.836616 18 H 2.033152 2.272463 2.975612 3.604242 3.792223 19 H 2.969482 2.111406 1.264027 1.911836 1.853712 20 O 3.897903 3.266507 2.666991 3.241842 3.063787 21 C 5.096340 4.192687 3.329362 3.896524 3.292713 22 H 5.759331 4.853242 4.205049 4.900594 4.097142 23 C 6.095030 5.338153 4.253520 4.480623 4.255915 24 H 5.877219 5.177693 3.940046 3.910332 3.999925 25 H 7.059945 6.172460 5.039613 5.291956 4.838802 26 H 6.385253 5.847840 4.901975 5.093962 5.086677 27 H 5.166138 4.003512 3.014236 3.637358 2.627076 28 Br 3.029731 2.396954 3.255470 3.637813 3.355324 6 7 8 9 10 6 H 0.000000 7 C 2.761831 0.000000 8 H 2.394237 1.130264 0.000000 9 H 3.669998 1.091557 1.778577 0.000000 10 H 3.313080 1.094482 1.847947 1.775921 0.000000 11 C 3.296029 2.208745 2.982066 2.225654 2.916905 12 H 4.084892 2.213298 3.096133 1.727335 2.838954 13 H 3.413524 2.890325 3.359241 2.809382 3.789789 14 H 3.871203 3.030734 3.908579 3.126692 3.473559 15 C 2.477822 2.220365 2.900872 3.048554 2.254868 16 H 2.890861 2.245632 2.885164 3.160932 1.773935 17 H 3.474406 2.912483 3.791326 3.481283 2.864964 18 H 2.118475 3.041221 3.429883 3.950287 3.159228 19 H 2.399456 4.191046 4.253494 4.803929 4.865274 20 O 3.220295 5.154586 5.300620 5.877406 5.618210 21 C 4.057205 6.304214 6.289274 7.012737 6.838426 22 H 4.485039 6.900541 6.832192 7.711153 7.320645 23 C 5.408156 7.382981 7.483044 7.963620 7.958972 24 H 5.463943 7.170396 7.316020 7.615536 7.841314 25 H 6.175208 8.313529 8.320357 8.902541 8.917181 26 H 5.903009 7.708062 7.937265 8.305200 8.173136 27 H 3.876033 6.272460 6.083002 6.940486 6.924980 28 Br 2.717517 2.611913 1.662160 2.845085 3.496826 11 12 13 14 15 11 C 0.000000 12 H 1.090822 0.000000 13 H 1.092314 1.748559 0.000000 14 H 1.093269 1.753640 1.776567 0.000000 15 C 2.221206 2.915948 3.038931 2.256038 0.000000 16 H 3.040899 3.469998 3.944990 3.150193 1.091864 17 H 2.240960 2.860238 3.144749 1.765963 1.091378 18 H 2.909382 3.794968 3.460260 2.867491 1.094287 19 H 3.223074 4.289902 2.912834 3.336529 3.122027 20 O 4.206784 5.296558 4.089004 4.013790 3.561265 21 C 5.387702 6.473496 5.081377 5.266523 4.881949 22 H 6.220674 7.306769 6.025572 6.085042 5.371490 23 C 6.084018 7.142209 5.662671 5.797355 5.912152 24 H 5.651206 6.655731 5.095866 5.379340 5.881469 25 H 7.086633 8.140294 6.598386 6.858018 6.918709 26 H 6.333399 7.381453 6.052092 5.868118 6.004497 27 H 5.497735 6.546173 5.040451 5.584995 5.206774 28 Br 3.721804 3.903001 3.594188 4.758679 4.142990 16 17 18 19 20 16 H 0.000000 17 H 1.759542 0.000000 18 H 1.765164 1.756527 0.000000 19 H 4.075535 3.519938 2.507133 0.000000 20 O 4.426389 3.786024 2.665739 1.408953 0.000000 21 C 5.708080 5.160963 3.951568 2.251804 1.377172 22 H 6.054312 5.702179 4.336571 3.134190 2.072616 23 C 6.834736 5.960902 5.085930 3.239084 2.438688 24 H 6.889895 5.864278 5.209974 3.118452 2.733797 25 H 7.813428 7.027067 6.053013 4.127503 3.387683 26 H 6.895912 5.892937 5.184008 3.766222 2.708303 27 H 6.022197 5.642268 4.342401 2.294598 2.082919 28 Br 4.370380 5.026662 4.414851 4.325319 5.565016 21 22 23 24 25 21 C 0.000000 22 H 1.116379 0.000000 23 C 1.541904 2.153766 0.000000 24 H 2.181548 3.075794 1.098102 0.000000 25 H 2.208651 2.480029 1.100044 1.779990 0.000000 26 H 2.179710 2.525886 1.098045 1.770769 1.780627 27 H 1.118269 1.763607 2.151833 2.507955 2.492694 28 Br 6.267767 6.875441 7.420083 7.172585 8.114252 26 27 28 26 H 0.000000 27 H 3.074727 0.000000 28 Br 8.076061 5.778821 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 -0.684438 1.383247 0.021229 2 6 0 -0.216853 -0.048615 -0.197188 3 6 0 0.796381 -0.623242 0.650282 4 1 0 0.748829 -0.368903 1.707589 5 1 0 0.923679 -1.701505 0.514184 6 1 0 -0.067226 -0.273069 -1.253246 7 6 0 -2.002848 1.427563 -0.258794 8 1 0 -2.280922 0.399416 -0.637060 9 1 0 -2.594753 1.593457 0.643218 10 1 0 -2.238765 2.214378 -0.982089 11 6 0 -0.475435 1.772193 1.299023 12 1 0 -1.388309 2.189241 1.726370 13 1 0 -0.190389 0.933139 1.937685 14 1 0 0.291800 2.547417 1.373954 15 6 0 0.010613 2.167443 -0.832007 16 1 0 -0.623430 2.537246 -1.640340 17 1 0 0.423996 3.036759 -0.317701 18 1 0 0.852007 1.635296 -1.286255 19 1 0 1.860530 -0.139602 0.169194 20 8 0 3.017044 0.285139 -0.514340 21 6 0 3.897489 -0.773165 -0.551926 22 1 0 4.364114 -0.893857 -1.558901 23 6 0 5.045975 -0.644422 0.468796 24 1 0 4.645715 -0.609652 1.490761 25 1 0 5.756324 -1.482114 0.407377 26 1 0 5.600075 0.288380 0.299812 27 1 0 3.400518 -1.756333 -0.359764 28 35 0 -2.338441 -1.154195 -0.049045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3355710 0.3776450 0.3207196 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 846.8231092508 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.40D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.004703 0.001281 -0.003979 Ang= 0.72 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= 11916147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 4.62D-15 for 1464 244. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1992 1847. Error on total polarization charges = 0.01242 SCF Done: E(RB3LYP) = -2962.49523500 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0059 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 0.19745600D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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= 3.02D+02 1.46D+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= 3.33D+01 1.24D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 4.25D-01 7.64D-02. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.08D-03 4.56D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.15D-06 1.01D-04. 43 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 8.01D-10 2.80D-06. 4 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 4.73D-13 5.68D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 3.24D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 468 with 87 vectors. Isotropic polarizability for W= 0.000000 176.09 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. 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 0.016249892 0.014848384 0.112886761 2 6 0.024984479 -0.003957139 0.030818704 3 6 -0.011162127 -0.001695537 0.008712605 4 1 0.000462633 0.001507800 0.005388430 5 1 0.000310618 -0.003462107 0.000353657 6 1 -0.004989792 0.007453862 0.003914573 7 6 -0.149916728 0.078100288 -0.053268332 8 1 -0.024119108 -0.027648682 -0.075568113 9 1 -0.014627755 0.007184498 0.002493693 10 1 -0.004610776 0.009622342 -0.006942050 11 6 0.145714842 0.064837718 -0.067790545 12 1 0.011931983 -0.000005857 -0.006621230 13 1 0.005956925 0.005750764 -0.013525151 14 1 0.013273047 0.006990960 0.001880833 15 6 -0.030144273 -0.169488421 -0.034304689 16 1 -0.000477974 -0.013574853 0.001952767 17 1 -0.005970634 -0.010571235 -0.002655315 18 1 0.002778667 -0.011473477 -0.004755863 19 1 0.002028253 -0.009229553 0.000620798 20 8 -0.000237663 0.005566957 -0.000847195 21 6 0.000579374 -0.000160916 0.001097798 22 1 -0.000224490 0.000128755 -0.000393655 23 6 0.000080769 -0.000096753 0.000007818 24 1 -0.000005720 0.000005782 0.000050077 25 1 -0.000117743 0.000025553 -0.000023797 26 1 0.000012517 0.000020067 0.000042932 27 1 -0.000192928 -0.000129656 -0.000150152 28 35 0.022433714 0.049450459 0.096624642 ------------------------------------------------------------------- Cartesian Forces: Max 0.169488421 RMS 0.039110150 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.211338011 RMS 0.034211350 Search for a saddle point. Step number 5 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.05944 -0.01292 -0.00916 -0.00607 0.00153 Eigenvalues --- 0.00317 0.00327 0.00506 0.01186 0.01583 Eigenvalues --- 0.02684 0.02913 0.03865 0.04243 0.04464 Eigenvalues --- 0.04522 0.04593 0.04743 0.04926 0.04952 Eigenvalues --- 0.04995 0.05317 0.05493 0.05544 0.06353 Eigenvalues --- 0.07692 0.07912 0.08699 0.09444 0.09899 Eigenvalues --- 0.09912 0.10214 0.10695 0.11867 0.12178 Eigenvalues --- 0.12287 0.12489 0.12602 0.13042 0.15909 Eigenvalues --- 0.16396 0.16802 0.17281 0.17644 0.18520 Eigenvalues --- 0.18829 0.19559 0.20445 0.21716 0.23219 Eigenvalues --- 0.24198 0.26235 0.27488 0.28028 0.28611 Eigenvalues --- 0.30023 0.31252 0.32768 0.33047 0.33107 Eigenvalues --- 0.33217 0.33520 0.33621 0.33955 0.33999 Eigenvalues --- 0.34378 0.34921 0.35127 0.35159 0.35723 Eigenvalues --- 0.36966 0.40418 0.41844 0.57131 0.69091 Eigenvalues --- 0.75306 0.78858 0.87514 Eigenvectors required to have negative eigenvalues: R20 R9 D45 A22 D38 1 0.70523 -0.38247 -0.18603 -0.18399 -0.18218 R5 D43 A16 D34 D44 1 0.17896 -0.17793 -0.13732 0.13688 -0.12800 RFO step: Lambda0=1.964041505D-03 Lambda=-1.75158717D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.08537817 RMS(Int)= 0.00485651 Iteration 2 RMS(Cart)= 0.00529693 RMS(Int)= 0.00003295 Iteration 3 RMS(Cart)= 0.00002480 RMS(Int)= 0.00002653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87622 0.05043 0.00000 0.02687 0.02687 2.90308 R2 2.54839 0.20973 0.00000 0.12235 0.12235 2.67073 R3 2.55478 0.21134 0.00000 0.12061 0.12061 2.67539 R4 2.55363 0.21047 0.00000 0.12084 0.12084 2.67447 R5 2.72215 -0.00113 0.00000 0.00773 0.00773 2.72989 R6 2.05974 0.00034 0.00000 0.00099 0.00099 2.06072 R7 2.05698 -0.00120 0.00000 0.00132 0.00132 2.05830 R8 2.06783 -0.00020 0.00000 -0.00045 -0.00045 2.06738 R9 2.38867 0.00421 0.00000 -0.02849 -0.02849 2.36018 R10 2.13589 0.02494 0.00000 -0.00752 -0.00752 2.12837 R11 2.06274 0.00077 0.00000 0.00371 0.00371 2.06645 R12 2.06827 0.00253 0.00000 0.00324 0.00324 2.07151 R13 3.14103 0.10991 0.00000 0.18836 0.18836 3.32939 R14 2.06136 0.00146 0.00000 0.00423 0.00423 2.06558 R15 2.06417 -0.00296 0.00000 0.00370 0.00370 2.06787 R16 2.06598 0.00076 0.00000 0.00427 0.00426 2.07024 R17 2.06332 0.00169 0.00000 0.00518 0.00518 2.06851 R18 2.06241 0.00105 0.00000 0.00520 0.00520 2.06761 R19 2.06790 0.00449 0.00000 0.00300 0.00300 2.07090 R20 2.66253 -0.00530 0.00000 0.05479 0.05479 2.71732 R21 2.60248 0.00064 0.00000 -0.00409 -0.00409 2.59839 R22 2.10965 -0.00017 0.00000 0.00225 0.00225 2.11190 R23 2.91378 -0.00001 0.00000 0.00147 0.00147 2.91525 R24 2.11322 -0.00017 0.00000 0.00230 0.00230 2.11553 R25 2.07511 -0.00001 0.00000 0.00006 0.00006 2.07517 R26 2.07878 -0.00008 0.00000 0.00027 0.00027 2.07905 R27 2.07500 -0.00003 0.00000 0.00012 0.00012 2.07513 A1 1.87702 -0.00757 0.00000 -0.00090 -0.00089 1.87613 A2 1.93777 0.00619 0.00000 0.00186 0.00185 1.93962 A3 1.87268 -0.01009 0.00000 -0.00463 -0.00463 1.86804 A4 1.91553 0.00219 0.00000 0.00323 0.00323 1.91876 A5 1.93122 0.00699 0.00000 0.00403 0.00403 1.93525 A6 1.92870 0.00193 0.00000 -0.00362 -0.00363 1.92507 A7 2.10243 0.03969 0.00000 0.00860 0.00859 2.11102 A8 1.95513 -0.01424 0.00000 -0.00757 -0.00760 1.94753 A9 1.97285 -0.01652 0.00000 -0.01246 -0.01248 1.96037 A10 2.03478 0.00384 0.00000 -0.00433 -0.00427 2.03051 A11 1.98421 -0.00151 0.00000 -0.00274 -0.00274 1.98147 A12 1.78812 0.00148 0.00000 -0.00343 -0.00340 1.78472 A13 1.93493 -0.00157 0.00000 0.00022 0.00013 1.93506 A14 1.89343 -0.00091 0.00000 0.00505 0.00502 1.89845 A15 1.80468 -0.00178 0.00000 0.00713 0.00710 1.81177 A16 1.85472 -0.00924 0.00000 -0.02916 -0.02915 1.82557 A17 1.94286 0.01151 0.00000 0.00024 0.00018 1.94305 A18 1.95151 0.01366 0.00000 0.01328 0.01333 1.96484 A19 1.85604 -0.00429 0.00000 0.00575 0.00563 1.86168 A20 1.96031 -0.00174 0.00000 0.01286 0.01294 1.97325 A21 1.89648 -0.01034 0.00000 -0.00343 -0.00349 1.89300 A22 2.40441 0.03268 0.00000 0.00078 0.00078 2.40519 A23 1.92933 0.01269 0.00000 -0.00472 -0.00471 1.92462 A24 1.95193 0.01484 0.00000 0.00345 0.00344 1.95537 A25 1.95765 0.01218 0.00000 0.00594 0.00593 1.96358 A26 1.85772 -0.01417 0.00000 -0.00394 -0.00394 1.85379 A27 1.86434 -0.01250 0.00000 0.00130 0.00131 1.86565 A28 1.89808 -0.01591 0.00000 -0.00263 -0.00265 1.89543 A29 1.94477 0.01290 0.00000 0.00121 0.00120 1.94596 A30 1.93854 0.01200 0.00000 -0.00712 -0.00713 1.93142 A31 1.95560 0.00926 0.00000 0.00393 0.00393 1.95953 A32 1.87449 -0.01193 0.00000 -0.00390 -0.00392 1.87058 A33 1.87956 -0.01231 0.00000 0.00177 0.00176 1.88132 A34 1.86683 -0.01239 0.00000 0.00415 0.00416 1.87099 A35 1.88215 0.00048 0.00000 0.00208 0.00208 1.88423 A36 1.95510 -0.00057 0.00000 0.00329 0.00329 1.95839 A37 1.97573 0.00059 0.00000 0.00157 0.00157 1.97731 A38 1.96797 -0.00023 0.00000 0.00110 0.00110 1.96907 A39 1.87005 0.00014 0.00000 -0.00264 -0.00264 1.86741 A40 1.81904 0.00002 0.00000 -0.00131 -0.00132 1.81773 A41 1.86573 0.00003 0.00000 -0.00263 -0.00263 1.86310 A42 1.92542 0.00002 0.00000 -0.00005 -0.00005 1.92537 A43 1.96107 -0.00015 0.00000 0.00062 0.00062 1.96169 A44 1.92295 0.00007 0.00000 -0.00021 -0.00021 1.92274 A45 1.88751 0.00004 0.00000 -0.00004 -0.00004 1.88747 A46 1.87576 0.00000 0.00000 -0.00024 -0.00024 1.87552 A47 1.88858 0.00003 0.00000 -0.00011 -0.00011 1.88847 A48 3.23850 -0.00155 0.00000 -0.00961 -0.00958 3.22892 A49 3.23798 -0.00144 0.00000 0.01160 0.01158 3.24956 D1 -2.52412 -0.00466 0.00000 -0.03681 -0.03681 -2.56093 D2 1.37353 -0.00675 0.00000 -0.01660 -0.01659 1.35694 D3 -0.42828 -0.00310 0.00000 -0.03233 -0.03232 -0.46061 D4 -2.81382 -0.00519 0.00000 -0.01211 -0.01211 -2.82593 D5 1.68092 -0.00346 0.00000 -0.03859 -0.03860 1.64233 D6 -0.70461 -0.00555 0.00000 -0.01838 -0.01838 -0.72299 D7 -0.07607 0.00384 0.00000 0.00308 0.00303 -0.07304 D8 1.93760 -0.00067 0.00000 -0.00659 -0.00657 1.93103 D9 -2.22073 0.00385 0.00000 -0.00146 -0.00144 -2.22217 D10 -2.18595 -0.00034 0.00000 -0.00051 -0.00056 -2.18651 D11 -0.17228 -0.00485 0.00000 -0.01019 -0.01016 -0.18244 D12 1.95257 -0.00033 0.00000 -0.00506 -0.00503 1.94754 D13 1.96418 -0.00887 0.00000 -0.00080 -0.00086 1.96332 D14 -2.30534 -0.01338 0.00000 -0.01048 -0.01046 -2.31579 D15 -0.18048 -0.00885 0.00000 -0.00535 -0.00532 -0.18581 D16 -2.24710 -0.00403 0.00000 -0.13646 -0.13647 -2.38357 D17 -0.18049 -0.00392 0.00000 -0.14229 -0.14230 -0.32279 D18 1.95743 -0.00480 0.00000 -0.13882 -0.13882 1.81862 D19 -0.17431 -0.00817 0.00000 -0.13436 -0.13436 -0.30867 D20 1.89231 -0.00806 0.00000 -0.14019 -0.14019 1.75212 D21 -2.25296 -0.00893 0.00000 -0.13672 -0.13671 -2.38966 D22 1.96025 0.00335 0.00000 -0.12954 -0.12954 1.83071 D23 -2.25632 0.00346 0.00000 -0.13536 -0.13537 -2.39169 D24 -0.11840 0.00258 0.00000 -0.13189 -0.13188 -0.25029 D25 1.89386 -0.00781 0.00000 -0.12858 -0.12859 1.76527 D26 -2.30015 -0.00624 0.00000 -0.13749 -0.13749 -2.43765 D27 -0.21344 -0.00755 0.00000 -0.13445 -0.13446 -0.34790 D28 -0.14906 0.00334 0.00000 -0.12700 -0.12700 -0.27606 D29 1.94010 0.00492 0.00000 -0.13590 -0.13590 1.80421 D30 -2.25637 0.00360 0.00000 -0.13286 -0.13287 -2.38923 D31 -2.27439 -0.00543 0.00000 -0.13135 -0.13134 -2.40573 D32 -0.18522 -0.00386 0.00000 -0.14025 -0.14024 -0.32547 D33 1.90149 -0.00517 0.00000 -0.13721 -0.13721 1.76428 D34 0.67979 0.00154 0.00000 0.00952 0.00952 0.68931 D35 2.96399 0.00150 0.00000 0.00260 0.00260 2.96659 D36 -1.38437 -0.00036 0.00000 0.00789 0.00787 -1.37650 D37 3.05835 0.00487 0.00000 -0.00884 -0.00882 3.04952 D38 -0.94064 0.00483 0.00000 -0.01576 -0.01574 -0.95638 D39 0.99418 0.00297 0.00000 -0.01046 -0.01047 0.98371 D40 -2.38689 0.00254 0.00000 0.01438 0.01433 -2.37257 D41 1.71377 -0.00216 0.00000 0.02337 0.02350 1.73727 D42 -0.34545 0.00121 0.00000 0.01147 0.01140 -0.33405 D43 1.12585 -0.00795 0.00000 -0.05228 -0.05225 1.07360 D44 -0.94586 -0.01454 0.00000 -0.04098 -0.04096 -0.98682 D45 -3.01823 0.00172 0.00000 -0.04762 -0.04768 -3.06590 D46 2.37109 -0.00016 0.00000 -0.00146 -0.00146 2.36963 D47 -1.79523 0.00004 0.00000 -0.00131 -0.00131 -1.79654 D48 0.32562 0.00035 0.00000 -0.00277 -0.00277 0.32286 D49 1.06241 0.00015 0.00000 -0.00136 -0.00136 1.06105 D50 -3.11312 0.00012 0.00000 -0.00103 -0.00103 -3.11414 D51 -1.00583 0.00010 0.00000 -0.00090 -0.00090 -1.00673 D52 -3.05665 -0.00007 0.00000 0.00195 0.00195 -3.05470 D53 -0.94900 -0.00011 0.00000 0.00228 0.00228 -0.94672 D54 1.15829 -0.00013 0.00000 0.00242 0.00241 1.16070 D55 -1.11495 0.00003 0.00000 -0.00189 -0.00189 -1.11684 D56 0.99270 -0.00001 0.00000 -0.00156 -0.00156 0.99115 D57 3.09999 -0.00002 0.00000 -0.00143 -0.00142 3.09857 Item Value Threshold Converged? Maximum Force 0.211338 0.000450 NO RMS Force 0.034211 0.000300 NO Maximum Displacement 0.396514 0.001800 NO RMS Displacement 0.085759 0.001200 NO Predicted change in Energy=-8.564046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019873 0.053469 -0.056922 2 6 0 0.176173 0.061568 1.471330 3 6 0 1.483572 0.024830 2.084689 4 1 0 2.260366 0.616897 1.602599 5 1 0 1.465527 0.209402 3.162868 6 1 0 -0.525223 -0.622625 1.949962 7 6 0 -1.120174 0.827243 -0.371499 8 1 0 -1.555087 1.111216 0.627867 9 1 0 -0.842482 1.760459 -0.869275 10 1 0 -1.829770 0.290222 -1.011602 11 6 0 1.162963 0.598609 -0.689796 12 1 0 0.863896 1.270794 -1.498191 13 1 0 1.766606 1.198050 -0.001529 14 1 0 1.802391 -0.171029 -1.135853 15 6 0 -0.161804 -1.294541 -0.447884 16 1 0 -1.215232 -1.516143 -0.646234 17 1 0 0.391901 -1.507890 -1.367131 18 1 0 0.190928 -1.999066 0.313802 19 1 0 1.785034 -1.183813 1.994201 20 8 0 1.978467 -2.608645 2.005432 21 6 0 2.501668 -2.955831 3.228695 22 1 0 2.008489 -3.862599 3.657075 23 6 0 4.016392 -3.244839 3.184463 24 1 0 4.565165 -2.353100 2.853481 25 1 0 4.414140 -3.547768 4.164485 26 1 0 4.227783 -4.047497 2.465507 27 1 0 2.346477 -2.166416 4.007151 28 35 0 -1.063027 2.019698 2.054966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536246 0.000000 3 C 2.594174 1.444594 0.000000 4 H 2.844516 2.160899 1.089204 0.000000 5 H 3.532885 2.132038 1.094011 1.797849 0.000000 6 H 2.186737 1.090489 2.114854 3.068645 2.475176 7 C 1.413292 2.379663 3.668273 3.920378 4.422593 8 H 2.016994 2.193274 3.540624 3.968897 4.045195 9 H 2.077833 3.066321 4.141117 4.128628 4.898047 10 H 2.094910 3.200163 4.542652 4.865181 5.318995 11 C 1.415754 2.435700 2.851277 2.541595 3.884075 12 H 2.066763 3.279214 3.843626 3.463035 4.818089 13 H 2.089069 2.447526 2.410158 1.776166 3.328886 14 H 2.095676 3.081573 3.242206 2.886120 4.328649 15 C 1.415269 2.374161 3.295743 3.704724 4.236458 16 H 2.082416 2.984839 4.137159 4.656919 4.967216 17 H 2.071930 3.250631 3.931417 4.101851 4.962122 18 H 2.092749 2.363536 2.983810 3.575869 3.823494 19 H 2.975528 2.100667 1.248953 1.903116 1.846325 20 O 3.895670 3.265512 2.680745 3.262800 3.089362 21 C 5.100046 4.195349 3.351060 3.932785 3.331159 22 H 5.751866 4.851181 4.226114 4.934593 4.137662 23 C 6.112085 5.349246 4.279651 4.527574 4.294085 24 H 5.909459 5.196558 3.967594 3.962031 4.033596 25 H 7.078049 6.183912 5.067271 5.342887 4.879948 26 H 6.394300 5.855626 4.925399 5.135359 5.122261 27 H 5.182439 4.013044 3.040069 3.679147 2.670843 28 Br 3.082013 2.389669 3.235051 3.635579 3.301243 6 7 8 9 10 6 H 0.000000 7 C 2.800941 0.000000 8 H 2.411382 1.126287 0.000000 9 H 3.705111 1.093520 1.780662 0.000000 10 H 3.362439 1.096198 1.854006 1.776680 0.000000 11 C 3.362991 2.316528 3.063788 2.324633 3.025742 12 H 4.171864 2.324372 3.224448 1.883357 2.907598 13 H 3.517905 2.933918 3.381912 2.806534 3.844258 14 H 3.891527 3.181536 4.003438 3.285888 3.663439 15 C 2.516587 2.329437 2.980963 3.158151 2.368832 16 H 2.831029 2.361351 2.939703 3.305271 1.942706 17 H 3.553578 2.954742 3.824983 3.528975 2.880179 18 H 2.254879 3.190087 3.580651 4.074511 3.328778 19 H 2.377851 4.252190 4.276732 4.875662 4.926910 20 O 3.196218 5.201606 5.312349 5.942286 5.657614 21 C 4.030021 6.355375 6.305746 7.086614 6.875924 22 H 4.453241 6.929110 6.827445 7.761100 7.333124 23 C 5.387603 7.457281 7.520158 8.068114 8.017558 24 H 5.451875 7.268987 7.376472 7.747447 7.925984 25 H 6.152876 8.387164 8.357361 9.008224 8.972651 26 H 5.881037 7.772538 7.964347 8.400043 8.221925 27 H 3.855123 6.336580 6.114298 7.026333 6.975958 28 Br 2.698543 2.704246 1.761838 2.943982 3.603168 11 12 13 14 15 11 C 0.000000 12 H 1.093059 0.000000 13 H 1.094270 1.749336 0.000000 14 H 1.095526 1.758100 1.778299 0.000000 15 C 2.323261 2.955697 3.182924 2.365088 0.000000 16 H 3.182748 3.579891 4.083363 3.339926 1.094606 17 H 2.343215 2.821532 3.328182 1.957081 1.094131 18 H 2.949572 3.798446 3.578232 2.835495 1.095875 19 H 3.281439 4.366967 3.107499 3.289875 3.125094 20 O 4.267994 5.344875 4.308562 3.980031 3.510895 21 C 5.457174 6.549054 5.313134 5.224308 4.834376 22 H 6.285903 7.364685 6.249325 6.053291 5.306202 23 C 6.158249 7.228860 5.911966 5.745889 5.869832 24 H 5.730827 6.765283 5.347306 5.320634 5.862064 25 H 7.164261 8.239459 6.847474 6.805674 6.876790 26 H 6.398075 7.437127 6.297573 5.820596 5.944332 27 H 5.577399 6.657421 5.265492 5.543293 5.186422 28 Br 3.808969 4.110817 3.593203 4.815728 4.249781 16 17 18 19 20 16 H 0.000000 17 H 1.761430 0.000000 18 H 1.769794 1.762720 0.000000 19 H 4.010478 3.652999 2.455514 0.000000 20 O 4.292389 3.886262 2.535447 1.437946 0.000000 21 C 5.559058 5.260159 3.840770 2.275431 1.375009 22 H 5.866575 5.779330 4.237187 3.160851 2.073940 23 C 6.710628 6.072144 4.942349 3.262439 2.438852 24 H 6.808928 5.995339 5.070430 3.136037 2.734136 25 H 7.678565 7.137107 5.921297 4.148568 3.387620 26 H 6.761442 5.987713 5.012195 3.793394 2.709499 27 H 5.895983 5.756469 4.279629 2.309263 2.082758 28 Br 4.452171 5.125567 4.555713 4.286914 5.538475 21 22 23 24 25 21 C 0.000000 22 H 1.117571 0.000000 23 C 1.542684 2.153292 0.000000 24 H 2.182222 3.075865 1.098134 0.000000 25 H 2.209897 2.478657 1.100188 1.780105 0.000000 26 H 2.180290 2.525725 1.098109 1.770687 1.780726 27 H 1.119488 1.764604 2.151378 2.507665 2.491609 28 Br 6.232221 6.826594 7.402136 7.171858 8.089877 26 27 28 26 H 0.000000 27 H 3.074808 0.000000 28 Br 8.060526 5.741019 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 -0.685341 1.417548 0.016664 2 6 0 -0.232351 -0.039063 -0.165370 3 6 0 0.772443 -0.617860 0.696160 4 1 0 0.720096 -0.346653 1.749759 5 1 0 0.878999 -1.700144 0.577124 6 1 0 -0.065157 -0.278882 -1.215940 7 6 0 -2.053865 1.483358 -0.330041 8 1 0 -2.304567 0.447472 -0.694198 9 1 0 -2.678410 1.666589 0.548683 10 1 0 -2.262860 2.261912 -1.072890 11 6 0 -0.505144 1.844727 1.354352 12 1 0 -1.378989 2.407121 1.693301 13 1 0 -0.398177 1.001623 2.043671 14 1 0 0.362316 2.503596 1.470891 15 6 0 0.095787 2.207254 -0.860371 16 1 0 -0.459988 2.469974 -1.766050 17 1 0 0.389261 3.144481 -0.378084 18 1 0 1.016593 1.698999 -1.168157 19 1 0 1.830039 -0.159543 0.215201 20 8 0 3.001257 0.269488 -0.500251 21 6 0 3.877132 -0.789133 -0.553312 22 1 0 4.328558 -0.913417 -1.568069 23 6 0 5.044597 -0.665660 0.447513 24 1 0 4.662543 -0.629640 1.476413 25 1 0 5.750831 -1.506000 0.373510 26 1 0 5.599193 0.265190 0.269228 27 1 0 3.382075 -1.772765 -0.351715 28 35 0 -2.321770 -1.193224 -0.052407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2629017 0.3783464 0.3184477 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 835.9254380391 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.42D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999991 0.003783 0.001828 0.000400 Ang= 0.48 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= 12168588. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1551 213. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1472 760. Error on total polarization charges = 0.01231 SCF Done: E(RB3LYP) = -2962.58241166 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0062 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 0.19740093D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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= 3.00D+02 1.43D+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= 3.21D+01 1.27D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 4.42D-01 8.19D-02. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.11D-03 3.74D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.11D-06 8.56D-05. 44 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 7.79D-10 2.36D-06. 4 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 4.67D-13 6.42D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 3.21D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 469 with 87 vectors. Isotropic polarizability for W= 0.000000 177.19 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. 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 0.011166033 0.013586883 0.064587517 2 6 0.017625006 -0.005132160 0.016475661 3 6 -0.007680515 -0.002117024 0.004067136 4 1 0.000104920 0.001990333 0.002998067 5 1 0.000234044 -0.002675165 0.000296550 6 1 -0.004905337 0.006857094 0.002832125 7 6 -0.088676356 0.038288480 -0.027016719 8 1 -0.021624038 -0.018436103 -0.062042442 9 1 -0.008852799 0.004236634 0.001987764 10 1 -0.001733225 0.004601222 -0.004033058 11 6 0.080635562 0.038435510 -0.039696927 12 1 0.006356571 -0.001564214 -0.005037033 13 1 0.002612702 0.003714562 -0.007955362 14 1 0.008037833 0.004262478 0.003344850 15 6 -0.015230152 -0.097409865 -0.017916482 16 1 0.000193372 -0.007523032 0.002653466 17 1 -0.003854629 -0.005260281 -0.002101058 18 1 0.003014198 -0.005919055 -0.003619142 19 1 0.001251798 -0.005817361 0.000141336 20 8 0.000743946 0.003653353 -0.000737536 21 6 0.000150469 -0.000214474 0.000791458 22 1 -0.000169932 0.000166613 -0.000222418 23 6 0.000083089 -0.000098091 -0.000019900 24 1 -0.000006213 0.000006070 0.000036957 25 1 -0.000109519 0.000037991 -0.000014200 26 1 0.000015212 0.000012930 0.000011827 27 1 -0.000163093 -0.000209056 -0.000060557 28 35 0.020781051 0.032525727 0.070248120 ------------------------------------------------------------------- Cartesian Forces: Max 0.097409865 RMS 0.023556332 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.118908837 RMS 0.019737692 Search for a saddle point. Step number 6 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05696 -0.00536 -0.00363 -0.00177 0.00193 Eigenvalues --- 0.00329 0.00417 0.00771 0.01317 0.01771 Eigenvalues --- 0.02827 0.03196 0.03986 0.04464 0.04523 Eigenvalues --- 0.04607 0.04740 0.04888 0.04927 0.05012 Eigenvalues --- 0.05055 0.05089 0.05357 0.05903 0.06345 Eigenvalues --- 0.06730 0.07955 0.08128 0.08558 0.08941 Eigenvalues --- 0.09673 0.10604 0.10662 0.11463 0.12045 Eigenvalues --- 0.12192 0.12256 0.13069 0.13575 0.14594 Eigenvalues --- 0.15246 0.15995 0.16370 0.16902 0.17803 Eigenvalues --- 0.18205 0.18727 0.19312 0.19943 0.21721 Eigenvalues --- 0.23691 0.23990 0.26077 0.26134 0.27199 Eigenvalues --- 0.27803 0.30411 0.32831 0.33017 0.33086 Eigenvalues --- 0.33226 0.33423 0.33529 0.33786 0.33945 Eigenvalues --- 0.34091 0.34385 0.34438 0.34681 0.35056 Eigenvalues --- 0.35217 0.37222 0.42032 0.49946 0.53787 Eigenvalues --- 0.54622 0.60297 0.72445 Eigenvectors required to have negative eigenvalues: R20 R9 A22 D38 R5 1 -0.69768 0.35860 0.21067 0.19265 -0.18393 D45 D43 D34 A16 D44 1 0.17976 0.17674 -0.14473 0.13063 0.12699 RFO step: Lambda0=6.472991927D-04 Lambda=-9.41752620D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.06956230 RMS(Int)= 0.00511495 Iteration 2 RMS(Cart)= 0.00531092 RMS(Int)= 0.00002924 Iteration 3 RMS(Cart)= 0.00002754 RMS(Int)= 0.00001946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90308 0.02717 0.00000 0.01488 0.01488 2.91797 R2 2.67073 0.11891 0.00000 0.10482 0.10482 2.77556 R3 2.67539 0.11817 0.00000 0.09769 0.09769 2.77308 R4 2.67447 0.11842 0.00000 0.10216 0.10216 2.77663 R5 2.72989 -0.00181 0.00000 0.00106 0.00106 2.73095 R6 2.06072 0.00010 0.00000 -0.00003 -0.00003 2.06069 R7 2.05830 -0.00018 0.00000 0.00193 0.00193 2.06023 R8 2.06738 -0.00016 0.00000 -0.00034 -0.00034 2.06704 R9 2.36018 0.00284 0.00000 -0.01382 -0.01382 2.34636 R10 2.12837 0.01116 0.00000 -0.02200 -0.02200 2.10638 R11 2.06645 0.00046 0.00000 0.00261 0.00261 2.06906 R12 2.07151 0.00122 0.00000 0.00079 0.00079 2.07231 R13 3.32939 0.07947 0.00000 0.22813 0.22813 3.55752 R14 2.06558 0.00102 0.00000 0.00381 0.00381 2.06940 R15 2.06787 -0.00152 0.00000 0.00212 0.00212 2.06999 R16 2.07024 0.00032 0.00000 0.00245 0.00245 2.07270 R17 2.06851 0.00085 0.00000 0.00276 0.00276 2.07126 R18 2.06761 0.00085 0.00000 0.00406 0.00406 2.07167 R19 2.07090 0.00226 0.00000 0.00083 0.00083 2.07174 R20 2.71732 -0.00323 0.00000 0.02969 0.02969 2.74701 R21 2.59839 0.00046 0.00000 -0.00238 -0.00238 2.59601 R22 2.11190 -0.00014 0.00000 0.00132 0.00132 2.11322 R23 2.91525 -0.00002 0.00000 0.00102 0.00102 2.91627 R24 2.11553 -0.00017 0.00000 0.00107 0.00107 2.11660 R25 2.07517 -0.00001 0.00000 0.00012 0.00012 2.07529 R26 2.07905 -0.00006 0.00000 0.00008 0.00008 2.07913 R27 2.07513 -0.00001 0.00000 0.00010 0.00010 2.07523 A1 1.87613 -0.00362 0.00000 0.00792 0.00792 1.88405 A2 1.93962 0.00342 0.00000 0.00199 0.00196 1.94158 A3 1.86804 -0.00636 0.00000 -0.00355 -0.00357 1.86447 A4 1.91876 0.00159 0.00000 -0.00035 -0.00037 1.91840 A5 1.93525 0.00361 0.00000 0.00276 0.00276 1.93801 A6 1.92507 0.00112 0.00000 -0.00837 -0.00837 1.91670 A7 2.11102 0.02145 0.00000 0.00197 0.00197 2.11299 A8 1.94753 -0.00802 0.00000 -0.00327 -0.00326 1.94426 A9 1.96037 -0.00793 0.00000 0.00042 0.00042 1.96079 A10 2.03051 0.00154 0.00000 -0.00791 -0.00794 2.02258 A11 1.98147 -0.00108 0.00000 -0.00274 -0.00284 1.97863 A12 1.78472 0.00222 0.00000 0.00994 0.00993 1.79465 A13 1.93506 -0.00067 0.00000 -0.00030 -0.00029 1.93476 A14 1.89845 -0.00086 0.00000 -0.00095 -0.00091 1.89755 A15 1.81177 -0.00125 0.00000 0.00449 0.00450 1.81628 A16 1.82557 -0.00575 0.00000 -0.01336 -0.01337 1.81220 A17 1.94305 0.00565 0.00000 -0.00558 -0.00559 1.93745 A18 1.96484 0.00812 0.00000 0.00892 0.00895 1.97379 A19 1.86168 -0.00208 0.00000 0.00431 0.00424 1.86592 A20 1.97325 -0.00046 0.00000 0.00551 0.00554 1.97879 A21 1.89300 -0.00566 0.00000 -0.00037 -0.00037 1.89263 A22 2.40519 0.01799 0.00000 -0.01607 -0.01607 2.38913 A23 1.92462 0.00683 0.00000 -0.00867 -0.00867 1.91594 A24 1.95537 0.00824 0.00000 -0.00160 -0.00161 1.95376 A25 1.96358 0.00615 0.00000 0.00125 0.00125 1.96483 A26 1.85379 -0.00734 0.00000 0.00528 0.00527 1.85905 A27 1.86565 -0.00646 0.00000 0.00299 0.00299 1.86863 A28 1.89543 -0.00899 0.00000 0.00127 0.00127 1.89670 A29 1.94596 0.00678 0.00000 0.00019 0.00018 1.94614 A30 1.93142 0.00606 0.00000 -0.00801 -0.00802 1.92340 A31 1.95953 0.00504 0.00000 0.00011 0.00011 1.95964 A32 1.87058 -0.00604 0.00000 0.00036 0.00034 1.87092 A33 1.88132 -0.00657 0.00000 0.00261 0.00261 1.88393 A34 1.87099 -0.00654 0.00000 0.00518 0.00518 1.87617 A35 1.88423 0.00070 0.00000 0.00544 0.00544 1.88968 A36 1.95839 -0.00042 0.00000 0.00144 0.00144 1.95983 A37 1.97731 0.00042 0.00000 0.00130 0.00130 1.97860 A38 1.96907 -0.00012 0.00000 0.00125 0.00125 1.97032 A39 1.86741 0.00013 0.00000 -0.00144 -0.00145 1.86597 A40 1.81773 -0.00006 0.00000 -0.00146 -0.00147 1.81626 A41 1.86310 0.00003 0.00000 -0.00153 -0.00153 1.86157 A42 1.92537 0.00001 0.00000 -0.00013 -0.00013 1.92524 A43 1.96169 -0.00016 0.00000 0.00018 0.00018 1.96187 A44 1.92274 0.00006 0.00000 0.00001 0.00001 1.92275 A45 1.88747 0.00005 0.00000 0.00003 0.00003 1.88750 A46 1.87552 0.00000 0.00000 -0.00023 -0.00023 1.87529 A47 1.88847 0.00005 0.00000 0.00012 0.00012 1.88858 A48 3.22892 -0.00156 0.00000 -0.01157 -0.01157 3.21735 A49 3.24956 -0.00192 0.00000 -0.00820 -0.00818 3.24138 D1 -2.56093 -0.00338 0.00000 -0.00128 -0.00129 -2.56222 D2 1.35694 -0.00537 0.00000 -0.00018 -0.00019 1.35675 D3 -0.46061 -0.00170 0.00000 0.00448 0.00449 -0.45612 D4 -2.82593 -0.00369 0.00000 0.00558 0.00559 -2.82034 D5 1.64233 -0.00234 0.00000 -0.00680 -0.00680 1.63552 D6 -0.72299 -0.00433 0.00000 -0.00570 -0.00570 -0.72869 D7 -0.07304 0.00230 0.00000 -0.01596 -0.01599 -0.08903 D8 1.93103 -0.00066 0.00000 -0.02088 -0.02086 1.91017 D9 -2.22217 0.00197 0.00000 -0.01903 -0.01903 -2.24120 D10 -2.18651 -0.00057 0.00000 -0.02303 -0.02306 -2.20957 D11 -0.18244 -0.00353 0.00000 -0.02795 -0.02793 -0.21037 D12 1.94754 -0.00089 0.00000 -0.02610 -0.02610 1.92144 D13 1.96332 -0.00548 0.00000 -0.01408 -0.01410 1.94922 D14 -2.31579 -0.00844 0.00000 -0.01900 -0.01897 -2.33476 D15 -0.18581 -0.00581 0.00000 -0.01715 -0.01714 -0.20294 D16 -2.38357 -0.00439 0.00000 -0.17898 -0.17899 -2.56256 D17 -0.32279 -0.00387 0.00000 -0.17908 -0.17908 -0.50187 D18 1.81862 -0.00490 0.00000 -0.17768 -0.17768 1.64093 D19 -0.30867 -0.00571 0.00000 -0.16811 -0.16812 -0.47679 D20 1.75212 -0.00520 0.00000 -0.16821 -0.16821 1.58390 D21 -2.38966 -0.00623 0.00000 -0.16681 -0.16682 -2.55648 D22 1.83071 0.00064 0.00000 -0.17046 -0.17045 1.66026 D23 -2.39169 0.00116 0.00000 -0.17055 -0.17054 -2.56223 D24 -0.25029 0.00013 0.00000 -0.16915 -0.16915 -0.41943 D25 1.76527 -0.00510 0.00000 -0.09447 -0.09448 1.67079 D26 -2.43765 -0.00426 0.00000 -0.09920 -0.09921 -2.53686 D27 -0.34790 -0.00503 0.00000 -0.09805 -0.09806 -0.44597 D28 -0.27606 0.00100 0.00000 -0.10337 -0.10337 -0.37943 D29 1.80421 0.00184 0.00000 -0.10810 -0.10810 1.69611 D30 -2.38923 0.00107 0.00000 -0.10695 -0.10695 -2.49618 D31 -2.40573 -0.00422 0.00000 -0.09909 -0.09908 -2.50481 D32 -0.32547 -0.00337 0.00000 -0.10382 -0.10380 -0.42927 D33 1.76428 -0.00415 0.00000 -0.10267 -0.10265 1.66162 D34 0.68931 0.00189 0.00000 0.01347 0.01345 0.70276 D35 2.96659 0.00132 0.00000 0.00235 0.00237 2.96896 D36 -1.37650 0.00065 0.00000 0.01194 0.01195 -1.36455 D37 3.04952 0.00399 0.00000 0.01091 0.01089 3.06041 D38 -0.95638 0.00342 0.00000 -0.00021 -0.00019 -0.95658 D39 0.98371 0.00275 0.00000 0.00938 0.00938 0.99309 D40 -2.37257 0.00166 0.00000 0.00281 0.00275 -2.36981 D41 1.73727 -0.00088 0.00000 0.01028 0.01022 1.74750 D42 -0.33405 0.00127 0.00000 0.00643 0.00654 -0.32751 D43 1.07360 -0.00767 0.00000 -0.05517 -0.05517 1.01843 D44 -0.98682 -0.01040 0.00000 -0.04439 -0.04437 -1.03119 D45 -3.06590 -0.00180 0.00000 -0.04995 -0.04996 -3.11587 D46 2.36963 -0.00014 0.00000 0.00154 0.00154 2.37116 D47 -1.79654 0.00003 0.00000 0.00168 0.00168 -1.79487 D48 0.32286 0.00030 0.00000 0.00158 0.00158 0.32444 D49 1.06105 0.00014 0.00000 -0.00023 -0.00023 1.06082 D50 -3.11414 0.00010 0.00000 -0.00016 -0.00016 -3.11430 D51 -1.00673 0.00009 0.00000 0.00012 0.00012 -1.00661 D52 -3.05470 -0.00002 0.00000 0.00141 0.00141 -3.05329 D53 -0.94672 -0.00006 0.00000 0.00148 0.00148 -0.94523 D54 1.16070 -0.00006 0.00000 0.00176 0.00176 1.16246 D55 -1.11684 -0.00001 0.00000 -0.00156 -0.00156 -1.11840 D56 0.99115 -0.00005 0.00000 -0.00149 -0.00149 0.98966 D57 3.09857 -0.00006 0.00000 -0.00121 -0.00121 3.09735 Item Value Threshold Converged? Maximum Force 0.118909 0.000450 NO RMS Force 0.019738 0.000300 NO Maximum Displacement 0.276824 0.001800 NO RMS Displacement 0.070075 0.001200 NO Predicted change in Energy=-4.901308D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014857 0.061497 -0.050670 2 6 0 0.167927 0.074841 1.485787 3 6 0 1.472622 0.029743 2.105637 4 1 0 2.248473 0.626645 1.625685 5 1 0 1.447790 0.217105 3.183014 6 1 0 -0.541031 -0.603092 1.962144 7 6 0 -1.161501 0.870586 -0.395368 8 1 0 -1.597925 1.141271 0.593925 9 1 0 -0.865676 1.806840 -0.879850 10 1 0 -1.865772 0.347133 -1.053068 11 6 0 1.207429 0.607670 -0.708603 12 1 0 0.917877 1.128908 -1.627116 13 1 0 1.719995 1.344539 -0.080766 14 1 0 1.925302 -0.171238 -0.993182 15 6 0 -0.174705 -1.340598 -0.447064 16 1 0 -1.237165 -1.587833 -0.553886 17 1 0 0.300640 -1.527361 -1.417115 18 1 0 0.263748 -2.039533 0.274849 19 1 0 1.779523 -1.169949 2.014990 20 8 0 1.991323 -2.608039 2.002701 21 6 0 2.507227 -2.977805 3.221021 22 1 0 2.020856 -3.900022 3.625350 23 6 0 4.025850 -3.249940 3.185475 24 1 0 4.568194 -2.345018 2.880494 25 1 0 4.417324 -3.571211 4.162222 26 1 0 4.252953 -4.033404 2.450241 27 1 0 2.337343 -2.208934 4.017576 28 35 0 -1.028467 2.037856 2.148235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544121 0.000000 3 C 2.603027 1.445157 0.000000 4 H 2.849315 2.157019 1.090225 0.000000 5 H 3.540371 2.130462 1.093829 1.798358 0.000000 6 H 2.191372 1.090472 2.115625 3.067049 2.473591 7 C 1.468761 2.437074 3.728357 3.971408 4.476634 8 H 2.045112 2.247426 3.598476 4.015488 4.102907 9 H 2.123464 3.108761 4.187940 4.167551 4.938243 10 H 2.150153 3.264332 4.606846 4.917404 5.379684 11 C 1.467450 2.485925 2.885182 2.555980 3.918546 12 H 2.107129 3.371001 3.930566 3.550136 4.924382 13 H 2.134151 2.544629 2.563248 1.925262 3.463735 14 H 2.142963 3.048640 3.138150 2.756722 4.221308 15 C 1.469330 2.420078 3.332837 3.746748 4.270409 16 H 2.130980 2.983125 4.127053 4.669488 4.942794 17 H 2.115020 3.318358 4.025903 4.206236 5.051762 18 H 2.140616 2.438469 3.015803 3.587813 3.866756 19 H 2.982861 2.103997 1.241639 1.897162 1.843433 20 O 3.905019 3.284786 2.690268 3.266718 3.109664 21 C 5.114022 4.219242 3.370435 3.950204 3.366200 22 H 5.764615 4.879611 4.248898 4.953906 4.180287 23 C 6.125872 5.369048 4.294339 4.540917 4.320509 24 H 5.925868 5.211840 3.977745 3.973215 4.048816 25 H 7.094135 6.205996 5.086029 5.362829 4.912059 26 H 6.401892 5.873269 4.935398 5.139445 5.145165 27 H 5.205711 4.041281 3.068376 3.710735 2.715413 28 Br 3.135236 2.392409 3.207768 3.605954 3.243108 6 7 8 9 10 6 H 0.000000 7 C 2.848609 0.000000 8 H 2.455983 1.114647 0.000000 9 H 3.740334 1.094901 1.775158 0.000000 10 H 3.427736 1.096618 1.847968 1.777905 0.000000 11 C 3.414081 2.403970 3.138682 2.401062 3.103402 12 H 4.243940 2.430586 3.355956 2.049161 2.947780 13 H 3.616488 2.937112 3.391920 2.745533 3.846807 14 H 3.873402 3.312270 4.081019 3.422746 3.826818 15 C 2.546055 2.421936 3.044486 3.251325 2.464830 16 H 2.790113 2.464686 2.982554 3.430461 2.094856 17 H 3.603065 2.988640 3.843232 3.572932 2.887836 18 H 2.357541 3.308975 3.699345 4.171752 3.463292 19 H 2.389371 4.315464 4.332243 4.923256 5.000270 20 O 3.230213 5.271799 5.378167 5.996891 5.740031 21 C 4.063977 6.430236 6.381277 7.147478 6.960328 22 H 4.494359 7.003732 6.906500 7.822861 7.418342 23 C 5.418371 7.530589 7.591160 8.125572 8.100333 24 H 5.475569 7.341715 7.443362 7.804169 8.007279 25 H 6.183475 8.463125 8.433473 9.069510 9.057040 26 H 5.915028 7.839829 8.028446 8.449752 8.300667 27 H 3.884400 6.418678 6.199322 7.097221 7.064778 28 Br 2.691994 2.801808 1.882558 3.041244 3.715908 11 12 13 14 15 11 C 0.000000 12 H 1.095077 0.000000 13 H 1.095390 1.755303 0.000000 14 H 1.096824 1.762713 1.781077 0.000000 15 C 2.403008 2.946984 3.306664 2.464888 0.000000 16 H 3.289409 3.629974 4.191354 3.492981 1.096065 17 H 2.425409 2.735113 3.471053 2.158313 1.096280 18 H 2.977482 3.752916 3.701225 2.803425 1.096316 19 H 3.302300 4.392279 3.273895 3.172975 3.147990 20 O 4.278603 5.319082 4.476307 3.862340 3.507055 21 C 5.476043 6.549469 5.495833 5.096563 4.829912 22 H 6.305878 7.354937 6.428937 5.936648 5.287314 23 C 6.163481 7.210744 6.090528 5.599275 5.872443 24 H 5.735393 6.761030 5.522149 5.168710 5.880186 25 H 7.175752 8.237335 7.031581 6.659443 6.878073 26 H 6.386946 7.375434 6.460971 5.673750 5.937148 27 H 5.616648 6.709592 5.459368 5.424912 5.195902 28 Br 3.899511 4.343698 3.605991 4.844930 4.344933 16 17 18 19 20 16 H 0.000000 17 H 1.764558 0.000000 18 H 1.773013 1.768169 0.000000 19 H 3.984240 3.754222 2.466140 0.000000 20 O 4.242652 3.965024 2.508623 1.453655 0.000000 21 C 5.495673 5.337145 3.820142 2.291812 1.373749 22 H 5.781603 5.832248 4.216006 3.178804 2.074387 23 C 6.666690 6.166709 4.908181 3.277557 2.439322 24 H 6.787525 6.111467 5.040929 3.147470 2.734952 25 H 7.625531 7.228652 5.891512 4.163491 3.387730 26 H 6.719151 6.071035 4.962017 3.808762 2.710521 27 H 5.836193 5.843677 4.282114 2.324006 2.082963 28 Br 4.526658 5.214308 4.669529 4.265276 5.542983 21 22 23 24 25 21 C 0.000000 22 H 1.118268 0.000000 23 C 1.543224 2.153161 0.000000 24 H 2.182651 3.076001 1.098196 0.000000 25 H 2.210535 2.477783 1.100228 1.780207 0.000000 26 H 2.180814 2.526051 1.098162 1.770633 1.780876 27 H 1.120055 1.764591 2.151080 2.507623 2.490591 28 Br 6.229675 6.836566 7.388016 7.146216 8.073068 26 27 28 26 H 0.000000 27 H 3.074864 0.000000 28 Br 8.052627 5.732220 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 -0.683554 1.447133 0.015535 2 6 0 -0.253041 -0.023662 -0.173489 3 6 0 0.747881 -0.623177 0.679280 4 1 0 0.692629 -0.359912 1.735798 5 1 0 0.834206 -1.706121 0.551835 6 1 0 -0.096191 -0.260123 -1.226397 7 6 0 -2.106119 1.550943 -0.334883 8 1 0 -2.362627 0.533809 -0.711818 9 1 0 -2.718262 1.724067 0.556249 10 1 0 -2.313702 2.348296 -1.058561 11 6 0 -0.476218 1.888169 1.399698 12 1 0 -1.250579 2.610627 1.678291 13 1 0 -0.554870 1.057969 2.109954 14 1 0 0.492140 2.382775 1.543477 15 6 0 0.143712 2.252607 -0.893186 16 1 0 -0.372645 2.447573 -1.840141 17 1 0 0.367226 3.225326 -0.439656 18 1 0 1.100134 1.768720 -1.123444 19 1 0 1.809349 -0.178893 0.212843 20 8 0 3.004069 0.264537 -0.486534 21 6 0 3.877282 -0.793374 -0.560766 22 1 0 4.340053 -0.891082 -1.574087 23 6 0 5.035608 -0.703307 0.454963 24 1 0 4.643376 -0.695999 1.480699 25 1 0 5.739958 -1.543554 0.363427 26 1 0 5.594799 0.230581 0.309637 27 1 0 3.378934 -1.782264 -0.392636 28 35 0 -2.316280 -1.228574 -0.051603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2036576 0.3776681 0.3151059 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 826.2694503597 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.43D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000734 0.000287 0.001250 Ang= -0.17 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= 12533808. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1456 166. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1440 152. Error on total polarization charges = 0.01217 SCF Done: E(RB3LYP) = -2962.63229475 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0064 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 0.19731497D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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= 3.04D+02 1.44D+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= 3.25D+01 1.31D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 4.80D-01 8.47D-02. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.18D-03 2.84D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.22D-06 1.01D-04. 45 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 8.29D-10 2.46D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 4.82D-13 6.15D-08. 2 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 3.43D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 470 with 87 vectors. Isotropic polarizability for W= 0.000000 178.72 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. 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 0.007085280 0.010671288 0.035240345 2 6 0.011976863 -0.005520313 0.006914682 3 6 -0.004696315 -0.002146869 0.001718851 4 1 -0.000150818 0.001948006 0.001938982 5 1 0.000202544 -0.002164087 0.000258583 6 1 -0.004585998 0.006508658 0.002357703 7 6 -0.045532383 0.017495983 -0.013017155 8 1 -0.018856359 -0.010412874 -0.046523635 9 1 -0.005263087 0.002520298 0.001359442 10 1 0.000139931 0.001715909 -0.002111160 11 6 0.041562046 0.019310736 -0.021775897 12 1 0.003438149 -0.002395323 -0.002993307 13 1 0.000773140 0.002051036 -0.004527999 14 1 0.004404787 0.002867376 0.003724064 15 6 -0.008916872 -0.051542029 -0.009115078 16 1 0.000380242 -0.003774674 0.002457135 17 1 -0.002691565 -0.002315853 -0.001112253 18 1 0.002599267 -0.002590333 -0.002598844 19 1 0.000957458 -0.004061195 -0.000484168 20 8 0.000759386 0.002816343 -0.000465278 21 6 -0.000057222 -0.000202027 0.000692045 22 1 -0.000129324 0.000142114 -0.000153980 23 6 0.000081510 -0.000083157 -0.000133185 24 1 -0.000004946 0.000014714 0.000029868 25 1 -0.000088192 0.000030276 0.000001223 26 1 -0.000014179 -0.000013303 -0.000004701 27 1 -0.000140777 -0.000180345 -0.000035980 28 35 0.016767435 0.019309644 0.048359697 ------------------------------------------------------------------- Cartesian Forces: Max 0.051542029 RMS 0.013592868 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061920068 RMS 0.010681613 Search for a saddle point. Step number 7 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05719 -0.00139 -0.00095 0.00009 0.00119 Eigenvalues --- 0.00260 0.00324 0.00496 0.01137 0.01789 Eigenvalues --- 0.02619 0.02781 0.03908 0.04326 0.04380 Eigenvalues --- 0.04517 0.04552 0.04588 0.04721 0.04877 Eigenvalues --- 0.04979 0.05010 0.05082 0.05369 0.05805 Eigenvalues --- 0.06331 0.07233 0.07684 0.07814 0.08027 Eigenvalues --- 0.09040 0.09768 0.10513 0.10629 0.10893 Eigenvalues --- 0.12139 0.12242 0.12619 0.13020 0.13577 Eigenvalues --- 0.14039 0.14479 0.15559 0.16325 0.16353 Eigenvalues --- 0.17037 0.17561 0.18048 0.18611 0.20312 Eigenvalues --- 0.20568 0.23418 0.23730 0.25951 0.27037 Eigenvalues --- 0.27656 0.30009 0.32938 0.32986 0.33044 Eigenvalues --- 0.33206 0.33291 0.33493 0.33590 0.33886 Eigenvalues --- 0.33895 0.34124 0.34188 0.34434 0.34595 Eigenvalues --- 0.35099 0.35666 0.40529 0.41526 0.41980 Eigenvalues --- 0.43480 0.46859 0.73900 Eigenvectors required to have negative eigenvalues: R20 R9 A22 D38 R5 1 0.68828 -0.34251 -0.24019 -0.19788 0.18814 D43 D45 D34 D3 D5 1 -0.16700 -0.16624 0.15036 -0.13318 -0.12490 RFO step: Lambda0=2.154084318D-04 Lambda=-4.87682786D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.14028989 RMS(Int)= 0.00873773 Iteration 2 RMS(Cart)= 0.01277586 RMS(Int)= 0.00013727 Iteration 3 RMS(Cart)= 0.00015237 RMS(Int)= 0.00012884 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91797 0.01293 0.00000 0.00957 0.00957 2.92754 R2 2.77556 0.06192 0.00000 0.06957 0.06957 2.84513 R3 2.77308 0.06037 0.00000 0.06616 0.06617 2.83924 R4 2.77663 0.06137 0.00000 0.07678 0.07678 2.85341 R5 2.73095 -0.00140 0.00000 -0.00250 -0.00250 2.72845 R6 2.06069 -0.00003 0.00000 -0.00181 -0.00181 2.05888 R7 2.06023 0.00010 0.00000 0.00164 0.00164 2.06187 R8 2.06704 -0.00012 0.00000 -0.00078 -0.00078 2.06626 R9 2.34636 0.00188 0.00000 -0.00299 -0.00299 2.34337 R10 2.10638 0.00462 0.00000 -0.02123 -0.02123 2.08515 R11 2.06906 0.00013 0.00000 0.00147 0.00147 2.07053 R12 2.07231 0.00036 0.00000 -0.00096 -0.00096 2.07134 R13 3.55752 0.05419 0.00000 0.24686 0.24686 3.80438 R14 2.06940 0.00046 0.00000 0.00168 0.00168 2.07108 R15 2.06999 -0.00085 0.00000 -0.00085 -0.00085 2.06914 R16 2.07270 -0.00013 0.00000 -0.00136 -0.00136 2.07134 R17 2.07126 0.00024 0.00000 0.00003 0.00003 2.07129 R18 2.07167 0.00022 0.00000 0.00033 0.00033 2.07200 R19 2.07174 0.00098 0.00000 0.00092 0.00092 2.07266 R20 2.74701 -0.00242 0.00000 0.01594 0.01594 2.76295 R21 2.59601 0.00028 0.00000 0.00012 0.00012 2.59613 R22 2.11322 -0.00012 0.00000 0.00061 0.00061 2.11383 R23 2.91627 -0.00000 0.00000 -0.00004 -0.00004 2.91623 R24 2.11660 -0.00013 0.00000 -0.00015 -0.00015 2.11644 R25 2.07529 0.00000 0.00000 -0.00020 -0.00020 2.07509 R26 2.07913 -0.00004 0.00000 0.00007 0.00007 2.07921 R27 2.07523 0.00001 0.00000 -0.00015 -0.00015 2.07507 A1 1.88405 -0.00097 0.00000 0.01280 0.01275 1.89680 A2 1.94158 0.00177 0.00000 0.00988 0.00986 1.95145 A3 1.86447 -0.00418 0.00000 -0.01994 -0.01991 1.84457 A4 1.91840 0.00082 0.00000 -0.00466 -0.00473 1.91366 A5 1.93801 0.00154 0.00000 -0.00268 -0.00264 1.93537 A6 1.91670 0.00091 0.00000 0.00448 0.00451 1.92121 A7 2.11299 0.01027 0.00000 0.00211 0.00210 2.11509 A8 1.94426 -0.00402 0.00000 -0.00911 -0.00911 1.93516 A9 1.96079 -0.00327 0.00000 0.00525 0.00525 1.96604 A10 2.02258 0.00062 0.00000 -0.00115 -0.00137 2.02121 A11 1.97863 -0.00053 0.00000 -0.00428 -0.00480 1.97383 A12 1.79465 0.00148 0.00000 0.00719 0.00695 1.80160 A13 1.93476 -0.00039 0.00000 -0.00174 -0.00123 1.93353 A14 1.89755 -0.00052 0.00000 -0.02618 -0.02599 1.87156 A15 1.81628 -0.00068 0.00000 0.02880 0.02897 1.84524 A16 1.81220 -0.00237 0.00000 0.01088 0.01086 1.82306 A17 1.93745 0.00235 0.00000 -0.00963 -0.00962 1.92784 A18 1.97379 0.00413 0.00000 0.00014 0.00007 1.97386 A19 1.86592 -0.00110 0.00000 -0.00867 -0.00864 1.85728 A20 1.97879 -0.00042 0.00000 0.00594 0.00589 1.98469 A21 1.89263 -0.00269 0.00000 0.00070 0.00069 1.89332 A22 2.38913 0.00775 0.00000 -0.05779 -0.05779 2.33134 A23 1.91594 0.00349 0.00000 -0.00176 -0.00176 1.91419 A24 1.95376 0.00401 0.00000 0.00159 0.00159 1.95535 A25 1.96483 0.00271 0.00000 -0.00001 -0.00001 1.96482 A26 1.85905 -0.00336 0.00000 0.00143 0.00143 1.86049 A27 1.86863 -0.00290 0.00000 0.00432 0.00432 1.87295 A28 1.89670 -0.00461 0.00000 -0.00537 -0.00537 1.89133 A29 1.94614 0.00319 0.00000 -0.00137 -0.00137 1.94478 A30 1.92340 0.00296 0.00000 0.00257 0.00257 1.92597 A31 1.95964 0.00222 0.00000 -0.00240 -0.00240 1.95724 A32 1.87092 -0.00274 0.00000 0.00187 0.00187 1.87279 A33 1.88393 -0.00297 0.00000 0.00458 0.00458 1.88851 A34 1.87617 -0.00322 0.00000 -0.00519 -0.00519 1.87098 A35 1.88968 0.00082 0.00000 0.00853 0.00853 1.89821 A36 1.95983 -0.00023 0.00000 0.00111 0.00110 1.96093 A37 1.97860 0.00004 0.00000 -0.00472 -0.00472 1.97388 A38 1.97032 -0.00000 0.00000 0.00312 0.00312 1.97344 A39 1.86597 0.00015 0.00000 -0.00036 -0.00036 1.86561 A40 1.81626 -0.00008 0.00000 -0.00118 -0.00118 1.81508 A41 1.86157 0.00013 0.00000 0.00224 0.00224 1.86381 A42 1.92524 0.00001 0.00000 -0.00086 -0.00086 1.92438 A43 1.96187 -0.00012 0.00000 0.00021 0.00021 1.96208 A44 1.92275 0.00001 0.00000 -0.00189 -0.00189 1.92086 A45 1.88750 0.00004 0.00000 0.00074 0.00074 1.88824 A46 1.87529 0.00002 0.00000 0.00099 0.00099 1.87628 A47 1.88858 0.00005 0.00000 0.00093 0.00093 1.88951 A48 3.21735 -0.00130 0.00000 -0.05286 -0.05291 3.16443 A49 3.24138 -0.00138 0.00000 -0.02979 -0.02957 3.21181 D1 -2.56222 -0.00292 0.00000 0.05655 0.05647 -2.50575 D2 1.35675 -0.00448 0.00000 0.05686 0.05678 1.41353 D3 -0.45612 -0.00146 0.00000 0.06505 0.06512 -0.39100 D4 -2.82034 -0.00302 0.00000 0.06536 0.06543 -2.75491 D5 1.63552 -0.00194 0.00000 0.06374 0.06375 1.69927 D6 -0.72869 -0.00350 0.00000 0.06405 0.06406 -0.66463 D7 -0.08903 0.00109 0.00000 -0.10583 -0.10581 -0.19484 D8 1.91017 -0.00040 0.00000 -0.11437 -0.11437 1.79580 D9 -2.24120 0.00083 0.00000 -0.12053 -0.12053 -2.36172 D10 -2.20957 -0.00096 0.00000 -0.12308 -0.12305 -2.33262 D11 -0.21037 -0.00245 0.00000 -0.13162 -0.13162 -0.34199 D12 1.92144 -0.00122 0.00000 -0.13778 -0.13777 1.78367 D13 1.94922 -0.00367 0.00000 -0.12379 -0.12379 1.82543 D14 -2.33476 -0.00517 0.00000 -0.13233 -0.13236 -2.46712 D15 -0.20294 -0.00394 0.00000 -0.13849 -0.13851 -0.34146 D16 -2.56256 -0.00400 0.00000 -0.07628 -0.07626 -2.63882 D17 -0.50187 -0.00343 0.00000 -0.07465 -0.07463 -0.57650 D18 1.64093 -0.00446 0.00000 -0.08053 -0.08051 1.56043 D19 -0.47679 -0.00355 0.00000 -0.05706 -0.05708 -0.53387 D20 1.58390 -0.00298 0.00000 -0.05543 -0.05545 1.52846 D21 -2.55648 -0.00401 0.00000 -0.06131 -0.06133 -2.61781 D22 1.66026 -0.00050 0.00000 -0.06053 -0.06053 1.59973 D23 -2.56223 0.00007 0.00000 -0.05890 -0.05890 -2.62113 D24 -0.41943 -0.00095 0.00000 -0.06478 -0.06478 -0.48421 D25 1.67079 -0.00310 0.00000 0.04130 0.04133 1.71212 D26 -2.53686 -0.00255 0.00000 0.04445 0.04447 -2.49238 D27 -0.44597 -0.00313 0.00000 0.03806 0.03809 -0.40788 D28 -0.37943 -0.00030 0.00000 0.03916 0.03913 -0.34031 D29 1.69611 0.00026 0.00000 0.04231 0.04227 1.73838 D30 -2.49618 -0.00033 0.00000 0.03592 0.03588 -2.46030 D31 -2.50481 -0.00296 0.00000 0.04379 0.04380 -2.46101 D32 -0.42927 -0.00241 0.00000 0.04693 0.04694 -0.38233 D33 1.66162 -0.00299 0.00000 0.04054 0.04055 1.70218 D34 0.70276 0.00183 0.00000 0.08507 0.08504 0.78781 D35 2.96896 0.00134 0.00000 0.07715 0.07720 3.04616 D36 -1.36455 0.00114 0.00000 0.11296 0.11294 -1.25161 D37 3.06041 0.00318 0.00000 0.07904 0.07901 3.13942 D38 -0.95658 0.00268 0.00000 0.07112 0.07117 -0.88541 D39 0.99309 0.00249 0.00000 0.10693 0.10691 1.10000 D40 -2.36981 0.00088 0.00000 0.10358 0.10328 -2.26653 D41 1.74750 -0.00027 0.00000 0.12551 0.12487 1.87236 D42 -0.32751 0.00096 0.00000 0.12047 0.12142 -0.20609 D43 1.01843 -0.00651 0.00000 -0.01049 -0.01053 1.00790 D44 -1.03119 -0.00757 0.00000 -0.00093 -0.00093 -1.03212 D45 -3.11587 -0.00326 0.00000 0.00048 0.00052 -3.11535 D46 2.37116 -0.00009 0.00000 -0.02593 -0.02593 2.34523 D47 -1.79487 -0.00004 0.00000 -0.02908 -0.02907 -1.82394 D48 0.32444 0.00017 0.00000 -0.02730 -0.02730 0.29713 D49 1.06082 0.00012 0.00000 0.00143 0.00143 1.06226 D50 -3.11430 0.00009 0.00000 0.00192 0.00191 -3.11239 D51 -1.00661 0.00008 0.00000 0.00192 0.00191 -1.00469 D52 -3.05329 -0.00004 0.00000 -0.00054 -0.00054 -3.05383 D53 -0.94523 -0.00007 0.00000 -0.00006 -0.00006 -0.94529 D54 1.16246 -0.00007 0.00000 -0.00006 -0.00006 1.16240 D55 -1.11840 -0.00001 0.00000 -0.00105 -0.00105 -1.11945 D56 0.98966 -0.00003 0.00000 -0.00056 -0.00056 0.98909 D57 3.09735 -0.00004 0.00000 -0.00057 -0.00057 3.09679 Item Value Threshold Converged? Maximum Force 0.061920 0.000450 NO RMS Force 0.010682 0.000300 NO Maximum Displacement 0.632713 0.001800 NO RMS Displacement 0.146501 0.001200 NO Predicted change in Energy=-2.335581D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009539 0.047480 -0.015069 2 6 0 0.139597 0.117013 1.527081 3 6 0 1.431975 0.090940 2.170309 4 1 0 2.195447 0.733168 1.728567 5 1 0 1.375896 0.242298 3.251747 6 1 0 -0.581588 -0.543245 2.007695 7 6 0 -1.135705 0.926396 -0.442488 8 1 0 -1.651552 1.183571 0.498408 9 1 0 -0.761073 1.868595 -0.857729 10 1 0 -1.786386 0.453063 -1.186815 11 6 0 1.270089 0.490638 -0.702106 12 1 0 1.026047 0.916913 -1.681839 13 1 0 1.790147 1.273929 -0.140958 14 1 0 1.970051 -0.335756 -0.871142 15 6 0 -0.274144 -1.400462 -0.335959 16 1 0 -1.345874 -1.574931 -0.485451 17 1 0 0.236073 -1.692966 -1.261341 18 1 0 0.075869 -2.075332 0.454623 19 1 0 1.803071 -1.081905 2.013909 20 8 0 2.139769 -2.495241 1.850123 21 6 0 2.535840 -2.998771 3.065421 22 1 0 2.063693 -3.987529 3.290533 23 6 0 4.062706 -3.196783 3.170056 24 1 0 4.580053 -2.236112 3.046514 25 1 0 4.364710 -3.627723 4.136324 26 1 0 4.411433 -3.864793 2.371349 27 1 0 2.233691 -2.351632 3.928124 28 35 0 -1.064362 2.079836 2.202773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549186 0.000000 3 C 2.607889 1.443835 0.000000 4 H 2.878997 2.155634 1.091092 0.000000 5 H 3.546403 2.125701 1.093418 1.797970 0.000000 6 H 2.188598 1.089513 2.117326 3.069049 2.448773 7 C 1.505577 2.482075 3.757349 3.980878 4.519237 8 H 2.076917 2.324636 3.673858 4.063933 4.199085 9 H 2.149506 3.092986 4.139870 4.088903 4.909101 10 H 2.182392 3.344784 4.664682 4.942965 5.453924 11 C 1.502463 2.527228 2.904605 2.612141 3.963058 12 H 2.137130 3.423858 3.960562 3.610003 4.991770 13 H 2.165777 2.616319 2.621012 1.987917 3.570199 14 H 2.173324 3.050743 3.118015 2.819909 4.205399 15 C 1.509962 2.438203 3.378831 3.861803 4.277023 16 H 2.165784 3.019865 4.188631 4.771807 4.967595 17 H 2.152595 3.325753 4.048298 4.320280 5.041072 18 H 2.175165 2.441435 3.078203 3.742086 3.858158 19 H 2.934113 2.107499 1.240056 1.878794 1.862320 20 O 3.805555 3.305891 2.700338 3.231176 3.168939 21 C 5.015103 4.220969 3.400891 3.978745 3.447422 22 H 5.606055 4.864070 4.276433 4.974141 4.285558 23 C 6.090848 5.391790 4.327744 4.583564 4.364963 24 H 5.956315 5.250097 4.011646 4.029882 4.056015 25 H 7.050440 6.219548 5.127827 5.433265 4.969160 26 H 6.354333 5.900522 4.956351 5.144415 5.182450 27 H 5.123608 4.030439 3.114293 3.788865 2.814564 28 Br 3.194143 2.399739 3.191936 3.558755 3.229822 6 7 8 9 10 6 H 0.000000 7 C 2.910375 0.000000 8 H 2.530744 1.103413 0.000000 9 H 3.749645 1.095679 1.761055 0.000000 10 H 3.556552 1.096108 1.841684 1.778565 0.000000 11 C 3.441023 2.458685 3.233786 2.459390 3.094898 12 H 4.281263 2.491838 3.463253 2.186013 2.893093 13 H 3.680211 2.961809 3.501749 2.715899 3.815655 14 H 3.852481 3.379718 4.159331 3.509755 3.851325 15 C 2.514370 2.483527 3.044775 3.346054 2.538974 16 H 2.804333 2.510508 2.944615 3.512613 2.190599 17 H 3.560480 3.068118 3.864493 3.720473 2.949803 18 H 2.278502 3.359031 3.688679 4.239964 3.543317 19 H 2.444747 4.324761 4.400403 4.850421 5.048263 20 O 3.352745 5.262356 5.452973 5.898339 5.773230 21 C 4.106915 6.418146 6.451031 7.067672 6.976985 22 H 4.528386 6.951133 6.952646 7.712429 7.388411 23 C 5.473739 7.554770 7.679711 8.071552 8.155709 24 H 5.530595 7.405706 7.551158 7.785843 8.104584 25 H 6.205717 8.482929 8.519296 9.023510 9.100803 26 H 6.007927 7.851364 8.108864 8.369797 8.349693 27 H 3.857992 6.418764 6.273414 7.048639 7.084486 28 Br 2.674262 2.886679 2.013192 3.082738 3.828448 11 12 13 14 15 11 C 0.000000 12 H 1.095966 0.000000 13 H 1.094939 1.756593 0.000000 14 H 1.096106 1.765660 1.776688 0.000000 15 C 2.468801 2.978611 3.384035 2.540951 0.000000 16 H 3.340176 3.642340 4.250800 3.560852 1.096080 17 H 2.479931 2.759049 3.531695 2.236281 1.096454 18 H 3.057513 3.797478 3.809332 2.893389 1.096803 19 H 3.183347 4.272890 3.192738 2.984650 3.152487 20 O 4.023145 5.035666 4.277065 3.478140 3.435763 21 C 5.288891 6.336287 5.393783 4.786261 4.692546 22 H 6.051856 7.060789 6.287519 5.537486 5.030888 23 C 6.032365 7.048736 6.009543 5.375496 5.858940 24 H 5.695892 6.702973 5.501267 5.076562 5.975170 25 H 7.067389 8.102556 6.996407 6.453383 6.817695 26 H 6.187403 7.124176 6.292003 5.378494 5.946181 27 H 5.517795 6.604050 5.467984 5.212121 5.037495 28 Br 4.051361 4.562061 3.780315 4.948908 4.379735 16 17 18 19 20 16 H 0.000000 17 H 1.765925 0.000000 18 H 1.776371 1.765332 0.000000 19 H 4.050398 3.681866 2.530117 0.000000 20 O 4.295530 3.734824 2.526544 1.462091 0.000000 21 C 5.450111 5.070988 3.704114 2.305863 1.373814 22 H 5.630615 5.415235 3.956049 3.184391 2.075450 23 C 6.726505 6.044987 4.952383 3.303837 2.435585 24 H 6.930263 6.141888 5.199175 3.179638 2.730108 25 H 7.627944 7.065672 5.861655 4.189013 3.385202 26 H 6.822855 5.945326 5.066865 3.830899 2.703296 27 H 5.735520 5.599541 4.098505 2.337062 2.085074 28 Br 4.545670 5.284434 4.649900 4.272522 5.596619 21 22 23 24 25 21 C 0.000000 22 H 1.118588 0.000000 23 C 1.543204 2.153102 0.000000 24 H 2.181930 3.075561 1.098090 0.000000 25 H 2.210697 2.477802 1.100268 1.780629 0.000000 26 H 2.179353 2.524251 1.098080 1.771126 1.781439 27 H 1.119973 1.763968 2.152730 2.509183 2.492589 28 Br 6.284733 6.912371 7.420591 7.155328 8.111083 26 27 28 26 H 0.000000 27 H 3.075023 0.000000 28 Br 8.084019 5.787218 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 -0.607265 1.452628 0.022596 2 6 0 -0.283095 -0.048211 -0.183251 3 6 0 0.693671 -0.721795 0.639472 4 1 0 0.629525 -0.524584 1.710675 5 1 0 0.749925 -1.796397 0.445491 6 1 0 -0.170928 -0.279528 -1.242000 7 6 0 -2.078201 1.665587 -0.217734 8 1 0 -2.424082 0.718289 -0.665522 9 1 0 -2.610488 1.770611 0.734187 10 1 0 -2.290016 2.547403 -0.833354 11 6 0 -0.249157 1.916405 1.406094 12 1 0 -0.907103 2.742034 1.700350 13 1 0 -0.385460 1.126685 2.152186 14 1 0 0.782240 2.281208 1.473827 15 6 0 0.218413 2.192914 -1.002205 16 1 0 -0.374160 2.441280 -1.890216 17 1 0 0.589685 3.135895 -0.583692 18 1 0 1.092835 1.614584 -1.324537 19 1 0 1.770709 -0.251940 0.243286 20 8 0 3.001789 0.296335 -0.323768 21 6 0 3.859667 -0.739900 -0.602383 22 1 0 4.327350 -0.644715 -1.614041 23 6 0 5.013368 -0.860953 0.415360 24 1 0 4.614867 -1.047414 1.421457 25 1 0 5.709708 -1.675336 0.165400 26 1 0 5.581563 0.077900 0.453958 27 1 0 3.349113 -1.736273 -0.632646 28 35 0 -2.384400 -1.200298 -0.056925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1952102 0.3739507 0.3119937 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 819.6505137544 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.45D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999887 -0.007716 -0.003669 0.012383 Ang= -1.72 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= 12867123. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 480. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1352 501. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2071. Iteration 1 A^-1*A deviation from orthogonality is 4.46D-15 for 1563 1499. Error on total polarization charges = 0.01200 SCF Done: E(RB3LYP) = -2962.65572382 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0065 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 0.19721926D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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= 3.10D+02 1.45D+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= 3.40D+01 1.32D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 5.39D-01 8.21D-02. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.28D-03 2.82D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.35D-06 1.05D-04. 44 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 9.36D-10 2.35D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 6.03D-13 9.79D-08. 2 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 4.74D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 469 with 87 vectors. Isotropic polarizability for W= 0.000000 179.92 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. 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 0.004104427 0.008024494 0.019095262 2 6 0.008059537 -0.004651427 0.002174216 3 6 -0.003038750 -0.001917161 0.000965075 4 1 -0.000328668 0.001656712 0.001243211 5 1 0.000476668 -0.001795223 0.000228845 6 1 -0.004026254 0.006186221 0.002076882 7 6 -0.020325627 0.008453514 -0.007465109 8 1 -0.014753871 -0.006512788 -0.032996655 9 1 -0.003304584 0.001616445 0.000688014 10 1 0.000874178 0.000299961 -0.001114737 11 6 0.021523689 0.007704945 -0.012135316 12 1 0.001726487 -0.002605437 -0.001702831 13 1 -0.000021103 0.001441240 -0.002712688 14 1 0.002645327 0.001708085 0.003246990 15 6 -0.007069566 -0.026702596 -0.003497709 16 1 -0.000179119 -0.001768178 0.002387648 17 1 -0.002006195 -0.000749855 -0.000855615 18 1 0.003162756 -0.000897860 -0.002429761 19 1 0.000869303 -0.003352949 -0.000973265 20 8 -0.000087633 0.002373742 -0.000119638 21 6 0.000463481 -0.000386494 0.000379853 22 1 -0.000074305 0.000215672 -0.000134905 23 6 -0.000292963 -0.000180807 0.000554396 24 1 0.000041532 0.000046143 -0.000041855 25 1 0.000028062 0.000024180 -0.000049351 26 1 0.000103589 0.000009882 0.000095198 27 1 -0.000071931 -0.000061525 -0.000078779 28 35 0.011501533 0.011821064 0.033172624 ------------------------------------------------------------------- Cartesian Forces: Max 0.033172624 RMS 0.008042826 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036697470 RMS 0.005878014 Search for a saddle point. Step number 8 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05829 -0.00060 0.00025 0.00138 0.00148 Eigenvalues --- 0.00195 0.00331 0.01001 0.01409 0.01900 Eigenvalues --- 0.02769 0.03673 0.03915 0.04157 0.04516 Eigenvalues --- 0.04535 0.04595 0.04714 0.04791 0.04867 Eigenvalues --- 0.04957 0.05129 0.05369 0.05480 0.06236 Eigenvalues --- 0.06362 0.06931 0.07344 0.07787 0.08166 Eigenvalues --- 0.08419 0.09231 0.10271 0.10616 0.12185 Eigenvalues --- 0.12235 0.12411 0.12918 0.13003 0.13242 Eigenvalues --- 0.13767 0.14151 0.15056 0.16109 0.16354 Eigenvalues --- 0.16671 0.16945 0.17606 0.18897 0.19537 Eigenvalues --- 0.21251 0.23670 0.24792 0.25882 0.27021 Eigenvalues --- 0.27580 0.29836 0.32812 0.33021 0.33092 Eigenvalues --- 0.33187 0.33378 0.33475 0.33675 0.33922 Eigenvalues --- 0.33953 0.33983 0.34132 0.34208 0.34449 Eigenvalues --- 0.34651 0.34906 0.35185 0.36508 0.38618 Eigenvalues --- 0.41916 0.44261 0.79845 Eigenvectors required to have negative eigenvalues: R20 R9 A22 R5 D38 1 0.69485 -0.33825 -0.26960 0.19238 -0.19144 D34 D43 D45 D3 D5 1 0.17355 -0.14913 -0.14297 -0.12901 -0.12533 RFO step: Lambda0=1.113406915D-04 Lambda=-2.81012448D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.07496693 RMS(Int)= 0.00712942 Iteration 2 RMS(Cart)= 0.00706732 RMS(Int)= 0.00005672 Iteration 3 RMS(Cart)= 0.00003663 RMS(Int)= 0.00005109 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92754 0.00640 0.00000 -0.00112 -0.00112 2.92641 R2 2.84513 0.03113 0.00000 0.04150 0.04150 2.88663 R3 2.83924 0.03021 0.00000 0.04360 0.04360 2.88285 R4 2.85341 0.03096 0.00000 0.04176 0.04176 2.89518 R5 2.72845 -0.00071 0.00000 -0.00155 -0.00155 2.72690 R6 2.05888 -0.00016 0.00000 -0.00103 -0.00103 2.05785 R7 2.06187 0.00024 0.00000 0.00149 0.00149 2.06335 R8 2.06626 -0.00004 0.00000 -0.00009 -0.00009 2.06617 R9 2.34337 0.00157 0.00000 0.00604 0.00604 2.34941 R10 2.08515 0.00291 0.00000 -0.01379 -0.01379 2.07136 R11 2.07053 -0.00000 0.00000 0.00018 0.00018 2.07071 R12 2.07134 0.00011 0.00000 0.00012 0.00012 2.07146 R13 3.80438 0.03670 0.00000 0.26365 0.26365 4.06803 R14 2.07108 0.00012 0.00000 -0.00026 -0.00026 2.07082 R15 2.06914 -0.00036 0.00000 -0.00110 -0.00110 2.06803 R16 2.07134 -0.00011 0.00000 -0.00069 -0.00069 2.07065 R17 2.07129 0.00013 0.00000 0.00147 0.00147 2.07276 R18 2.07200 -0.00001 0.00000 0.00109 0.00109 2.07309 R19 2.07266 -0.00019 0.00000 0.00010 0.00010 2.07275 R20 2.76295 -0.00201 0.00000 -0.01004 -0.01004 2.75291 R21 2.59613 0.00082 0.00000 0.00162 0.00162 2.59775 R22 2.11383 -0.00019 0.00000 -0.00086 -0.00086 2.11297 R23 2.91623 -0.00007 0.00000 -0.00075 -0.00075 2.91548 R24 2.11644 -0.00008 0.00000 -0.00048 -0.00048 2.11597 R25 2.07509 0.00007 0.00000 0.00006 0.00006 2.07515 R26 2.07921 -0.00004 0.00000 -0.00028 -0.00028 2.07893 R27 2.07507 -0.00004 0.00000 0.00008 0.00008 2.07515 A1 1.89680 -0.00057 0.00000 0.01837 0.01811 1.91491 A2 1.95145 0.00107 0.00000 0.01375 0.01354 1.96499 A3 1.84457 -0.00189 0.00000 -0.01791 -0.01777 1.82680 A4 1.91366 0.00077 0.00000 0.00477 0.00449 1.91816 A5 1.93537 0.00060 0.00000 -0.01539 -0.01530 1.92008 A6 1.92121 -0.00005 0.00000 -0.00426 -0.00420 1.91700 A7 2.11509 0.00650 0.00000 0.00521 0.00521 2.12030 A8 1.93516 -0.00182 0.00000 -0.00302 -0.00303 1.93213 A9 1.96604 -0.00232 0.00000 0.00003 0.00003 1.96607 A10 2.02121 -0.00006 0.00000 -0.00002 -0.00001 2.02119 A11 1.97383 -0.00044 0.00000 -0.00347 -0.00349 1.97034 A12 1.80160 0.00201 0.00000 0.00922 0.00922 1.81081 A13 1.93353 -0.00005 0.00000 -0.00215 -0.00216 1.93137 A14 1.87156 -0.00008 0.00000 -0.00202 -0.00204 1.86952 A15 1.84524 -0.00134 0.00000 -0.00064 -0.00064 1.84460 A16 1.82306 -0.00055 0.00000 0.02274 0.02275 1.84582 A17 1.92784 0.00097 0.00000 -0.00214 -0.00216 1.92568 A18 1.97386 0.00183 0.00000 -0.00939 -0.00938 1.96448 A19 1.85728 -0.00062 0.00000 -0.00537 -0.00540 1.85188 A20 1.98469 -0.00048 0.00000 -0.00673 -0.00670 1.97799 A21 1.89332 -0.00120 0.00000 0.00134 0.00130 1.89462 A22 2.33134 0.00195 0.00000 -0.08928 -0.08928 2.24205 A23 1.91419 0.00172 0.00000 0.00170 0.00169 1.91588 A24 1.95535 0.00195 0.00000 0.00541 0.00540 1.96075 A25 1.96482 0.00096 0.00000 -0.00410 -0.00409 1.96073 A26 1.86049 -0.00148 0.00000 0.00203 0.00201 1.86250 A27 1.87295 -0.00118 0.00000 0.00149 0.00149 1.87444 A28 1.89133 -0.00226 0.00000 -0.00639 -0.00639 1.88494 A29 1.94478 0.00159 0.00000 -0.00562 -0.00565 1.93913 A30 1.92597 0.00130 0.00000 -0.00650 -0.00652 1.91944 A31 1.95724 0.00057 0.00000 -0.01139 -0.01143 1.94581 A32 1.87279 -0.00113 0.00000 0.00532 0.00530 1.87809 A33 1.88851 -0.00082 0.00000 0.00851 0.00848 1.89699 A34 1.87098 -0.00174 0.00000 0.01124 0.01121 1.88219 A35 1.89821 -0.00065 0.00000 0.00087 0.00087 1.89908 A36 1.96093 -0.00055 0.00000 -0.00125 -0.00125 1.95969 A37 1.97388 0.00135 0.00000 0.00272 0.00272 1.97660 A38 1.97344 -0.00046 0.00000 -0.00142 -0.00142 1.97201 A39 1.86561 -0.00011 0.00000 0.00044 0.00044 1.86605 A40 1.81508 0.00007 0.00000 0.00011 0.00011 1.81519 A41 1.86381 -0.00038 0.00000 -0.00072 -0.00072 1.86309 A42 1.92438 -0.00003 0.00000 0.00051 0.00051 1.92489 A43 1.96208 0.00002 0.00000 -0.00089 -0.00089 1.96119 A44 1.92086 0.00019 0.00000 0.00117 0.00117 1.92202 A45 1.88824 -0.00002 0.00000 -0.00011 -0.00011 1.88813 A46 1.87628 -0.00007 0.00000 -0.00041 -0.00041 1.87588 A47 1.88951 -0.00010 0.00000 -0.00027 -0.00027 1.88924 A48 3.16443 0.00131 0.00000 0.00003 0.00004 3.16447 A49 3.21181 -0.00179 0.00000 -0.01074 -0.01074 3.20107 D1 -2.50575 -0.00269 0.00000 0.00212 0.00198 -2.50377 D2 1.41353 -0.00413 0.00000 -0.00019 -0.00032 1.41321 D3 -0.39100 -0.00143 0.00000 0.02921 0.02933 -0.36168 D4 -2.75491 -0.00287 0.00000 0.02690 0.02702 -2.72789 D5 1.69927 -0.00208 0.00000 0.02052 0.02053 1.71980 D6 -0.66463 -0.00351 0.00000 0.01821 0.01823 -0.64640 D7 -0.19484 0.00009 0.00000 -0.06960 -0.06955 -0.26439 D8 1.79580 -0.00048 0.00000 -0.06487 -0.06480 1.73100 D9 -2.36172 -0.00003 0.00000 -0.07130 -0.07121 -2.43294 D10 -2.33262 -0.00135 0.00000 -0.10130 -0.10134 -2.43396 D11 -0.34199 -0.00192 0.00000 -0.09657 -0.09659 -0.43858 D12 1.78367 -0.00147 0.00000 -0.10300 -0.10300 1.68067 D13 1.82543 -0.00219 0.00000 -0.08905 -0.08911 1.73632 D14 -2.46712 -0.00276 0.00000 -0.08432 -0.08436 -2.55148 D15 -0.34146 -0.00231 0.00000 -0.09075 -0.09077 -0.43223 D16 -2.63882 -0.00292 0.00000 0.00854 0.00853 -2.63028 D17 -0.57650 -0.00243 0.00000 0.01554 0.01554 -0.56095 D18 1.56043 -0.00322 0.00000 0.00815 0.00815 1.56858 D19 -0.53387 -0.00241 0.00000 0.04386 0.04385 -0.49002 D20 1.52846 -0.00193 0.00000 0.05085 0.05086 1.57931 D21 -2.61781 -0.00271 0.00000 0.04347 0.04347 -2.57434 D22 1.59973 -0.00120 0.00000 0.02500 0.02500 1.62473 D23 -2.62113 -0.00071 0.00000 0.03200 0.03201 -2.58913 D24 -0.48421 -0.00150 0.00000 0.02461 0.02461 -0.45960 D25 1.71212 -0.00235 0.00000 -0.19116 -0.19110 1.52101 D26 -2.49238 -0.00189 0.00000 -0.19237 -0.19232 -2.68471 D27 -0.40788 -0.00283 0.00000 -0.19004 -0.19000 -0.59787 D28 -0.34031 -0.00089 0.00000 -0.19471 -0.19476 -0.53507 D29 1.73838 -0.00043 0.00000 -0.19592 -0.19598 1.54239 D30 -2.46030 -0.00137 0.00000 -0.19360 -0.19366 -2.65396 D31 -2.46101 -0.00221 0.00000 -0.18766 -0.18765 -2.64866 D32 -0.38233 -0.00176 0.00000 -0.18888 -0.18887 -0.57120 D33 1.70218 -0.00270 0.00000 -0.18655 -0.18654 1.51564 D34 0.78781 0.00102 0.00000 0.03980 0.03980 0.82761 D35 3.04616 0.00045 0.00000 0.03324 0.03324 3.07941 D36 -1.25161 -0.00018 0.00000 0.03619 0.03617 -1.21544 D37 3.13942 0.00277 0.00000 0.04098 0.04099 -3.10277 D38 -0.88541 0.00220 0.00000 0.03443 0.03444 -0.85097 D39 1.10000 0.00156 0.00000 0.03738 0.03737 1.13737 D40 -2.26653 0.00119 0.00000 0.00819 0.00816 -2.25837 D41 1.87236 -0.00029 0.00000 0.00283 0.00285 1.87522 D42 -0.20609 0.00122 0.00000 0.00984 0.00985 -0.19624 D43 1.00790 -0.00496 0.00000 -0.02940 -0.02940 0.97850 D44 -1.03212 -0.00554 0.00000 -0.03511 -0.03509 -1.06721 D45 -3.11535 -0.00335 0.00000 -0.02924 -0.02925 3.13858 D46 2.34523 -0.00021 0.00000 0.00315 0.00315 2.34838 D47 -1.82394 0.00022 0.00000 0.00481 0.00481 -1.81913 D48 0.29713 0.00039 0.00000 0.00485 0.00484 0.30198 D49 1.06226 -0.00003 0.00000 -0.00013 -0.00013 1.06213 D50 -3.11239 -0.00005 0.00000 -0.00053 -0.00053 -3.11291 D51 -1.00469 -0.00004 0.00000 -0.00066 -0.00066 -1.00535 D52 -3.05383 0.00008 0.00000 0.00039 0.00039 -3.05344 D53 -0.94529 0.00006 0.00000 -0.00000 -0.00000 -0.94530 D54 1.16240 0.00007 0.00000 -0.00014 -0.00013 1.16227 D55 -1.11945 -0.00006 0.00000 0.00039 0.00039 -1.11905 D56 0.98909 -0.00009 0.00000 -0.00000 -0.00000 0.98909 D57 3.09679 -0.00007 0.00000 -0.00013 -0.00013 3.09665 Item Value Threshold Converged? Maximum Force 0.036697 0.000450 NO RMS Force 0.005878 0.000300 NO Maximum Displacement 0.410235 0.001800 NO RMS Displacement 0.075618 0.001200 NO Predicted change in Energy=-1.456882D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012294 0.056655 -0.008638 2 6 0 0.129886 0.125220 1.533959 3 6 0 1.412226 0.085794 2.194518 4 1 0 2.177680 0.748958 1.786480 5 1 0 1.336067 0.205613 3.278630 6 1 0 -0.604821 -0.525796 2.005372 7 6 0 -1.129297 0.956083 -0.478922 8 1 0 -1.718083 1.182954 0.417365 9 1 0 -0.736502 1.914939 -0.835328 10 1 0 -1.719723 0.500695 -1.282419 11 6 0 1.307115 0.449825 -0.712993 12 1 0 1.078786 0.887046 -1.691535 13 1 0 1.871650 1.203563 -0.155506 14 1 0 1.965865 -0.409018 -0.883545 15 6 0 -0.317832 -1.409207 -0.307763 16 1 0 -1.399564 -1.586397 -0.268364 17 1 0 0.025015 -1.672364 -1.316071 18 1 0 0.175089 -2.084926 0.401829 19 1 0 1.803076 -1.080193 2.011801 20 8 0 2.176005 -2.475364 1.820411 21 6 0 2.549711 -3.004585 3.032840 22 1 0 2.096745 -4.010682 3.213983 23 6 0 4.076741 -3.166291 3.182120 24 1 0 4.572548 -2.189630 3.103470 25 1 0 4.357790 -3.617362 4.145351 26 1 0 4.469865 -3.801539 2.377271 27 1 0 2.203624 -2.390966 3.903169 28 35 0 -1.056947 2.067630 2.265175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548591 0.000000 3 C 2.610470 1.443013 0.000000 4 H 2.896659 2.155522 1.091880 0.000000 5 H 3.546927 2.122548 1.093369 1.797233 0.000000 6 H 2.185478 1.088966 2.116199 3.068424 2.433761 7 C 1.527537 2.515466 3.789990 4.013857 4.556360 8 H 2.108134 2.404283 3.763092 4.152084 4.297658 9 H 2.167333 3.093097 4.140383 4.089726 4.913450 10 H 2.195353 3.390284 4.697908 4.966843 5.498008 11 C 1.525536 2.557348 2.932096 2.663594 3.999192 12 H 2.158495 3.447406 3.981783 3.650100 5.023255 13 H 2.189560 2.655345 2.642554 2.017828 3.616081 14 H 2.190606 3.082297 3.166359 2.918015 4.254189 15 C 1.532061 2.438619 3.389623 3.907828 4.266761 16 H 2.181839 2.918428 4.094896 4.740564 4.824536 17 H 2.167730 3.371199 4.164098 4.485821 5.133901 18 H 2.186630 2.483648 3.075104 3.736111 3.856219 19 H 2.929419 2.116817 1.243252 1.880662 1.864471 20 O 3.799761 3.321399 2.698675 3.224501 3.165365 21 C 5.006022 4.230588 3.398102 3.972518 3.440743 22 H 5.592267 4.878186 4.276563 4.969757 4.284852 23 C 6.089996 5.397049 4.318687 4.569838 4.346303 24 H 5.960447 5.249680 3.998923 4.013122 4.030221 25 H 7.045379 6.221050 5.118151 5.420507 4.949460 26 H 6.359887 5.913208 4.949133 5.129343 5.166276 27 H 5.108327 4.030476 3.111292 3.786841 2.808012 28 Br 3.218311 2.390859 3.166936 3.525743 3.196985 6 7 8 9 10 6 H 0.000000 7 C 2.939856 0.000000 8 H 2.584752 1.096115 0.000000 9 H 3.747546 1.095772 1.751725 0.000000 10 H 3.620257 1.096170 1.831597 1.779522 0.000000 11 C 3.463646 2.499438 3.311647 2.517518 3.080354 12 H 4.300904 2.520085 3.515323 2.254978 2.854522 13 H 3.713891 3.028453 3.635215 2.787593 3.829088 14 H 3.868838 3.406941 4.218792 3.564532 3.817098 15 C 2.492664 2.506466 3.034108 3.391689 2.561831 16 H 2.631799 2.565460 2.870712 3.608387 2.342384 17 H 3.569775 2.990316 3.767762 3.698616 2.787011 18 H 2.368648 3.424161 3.776689 4.284912 3.621110 19 H 2.470904 4.353037 4.479132 4.850404 5.075550 20 O 3.401179 5.290254 5.524106 5.900035 5.801826 21 C 4.141395 6.446275 6.526121 7.068496 7.009744 22 H 4.572049 6.979517 7.024802 7.716035 7.425334 23 C 5.502179 7.582878 7.754985 8.070075 8.184002 24 H 5.547911 7.432367 7.626370 7.781236 8.128133 25 H 6.226139 8.509314 8.594018 9.020274 9.129910 26 H 6.051549 7.883110 8.183954 8.372883 8.379352 27 H 3.868832 6.443122 6.348506 7.045461 7.116508 28 Br 2.645331 2.961560 2.152709 3.120757 3.934462 11 12 13 14 15 11 C 0.000000 12 H 1.095829 0.000000 13 H 1.094355 1.757328 0.000000 14 H 1.095742 1.766222 1.771816 0.000000 15 C 2.502132 3.022937 3.412269 2.558745 0.000000 16 H 3.416139 3.779624 4.300867 3.618118 1.096855 17 H 2.551699 2.793204 3.609422 2.355848 1.097033 18 H 2.991533 3.745859 3.742071 2.769066 1.096854 19 H 3.164085 4.255505 3.149200 2.976576 3.160202 20 O 3.966086 4.984321 4.187049 3.409593 3.447469 21 C 5.244832 6.295088 5.322952 4.734545 4.682698 22 H 5.995063 7.006290 6.212284 5.457000 5.000055 23 C 5.993249 7.012118 5.924339 5.346774 5.880383 24 H 5.674079 6.683142 5.424899 5.085437 6.013434 25 H 7.032222 8.069127 6.922397 6.426864 6.824047 26 H 6.134070 7.073714 6.181967 5.330304 5.987880 27 H 5.493885 6.581135 5.431729 5.186259 5.005352 28 Br 4.132260 4.648731 3.896536 5.018528 4.388018 16 17 18 19 20 16 H 0.000000 17 H 1.770454 0.000000 18 H 1.782476 1.773107 0.000000 19 H 3.963874 3.819280 2.500367 0.000000 20 O 4.235321 3.887041 2.483643 1.456780 0.000000 21 C 5.339099 5.202108 3.661533 2.302882 1.374669 22 H 5.498006 5.502835 3.912737 3.181077 2.074977 23 C 6.662719 6.235545 4.911442 3.300153 2.438120 24 H 6.884713 6.362387 5.162119 3.176880 2.733368 25 H 7.533447 7.237617 5.818703 4.185192 3.386693 26 H 6.808556 6.158803 5.029337 3.827670 2.707513 27 H 5.570636 5.701158 4.058078 2.335774 2.084650 28 Br 4.459611 5.289946 4.715262 4.260601 5.593621 21 22 23 24 25 21 C 0.000000 22 H 1.118134 0.000000 23 C 1.542808 2.152765 0.000000 24 H 2.181974 3.075393 1.098124 0.000000 25 H 2.209599 2.476787 1.100122 1.780465 0.000000 26 H 2.179886 2.524981 1.098120 1.770920 1.781177 27 H 1.119721 1.763485 2.151652 2.508357 2.490608 28 Br 6.270937 6.913168 7.388469 7.107617 8.073015 26 27 28 26 H 0.000000 27 H 3.074724 0.000000 28 Br 8.062590 5.761374 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 -0.607236 1.464920 0.029177 2 6 0 -0.303224 -0.038536 -0.183729 3 6 0 0.679932 -0.729165 0.615472 4 1 0 0.615977 -0.566172 1.693222 5 1 0 0.737368 -1.797411 0.389627 6 1 0 -0.216782 -0.267317 -1.244877 7 6 0 -2.098446 1.723483 -0.177725 8 1 0 -2.487597 0.832572 -0.683993 9 1 0 -2.613756 1.773758 0.788011 10 1 0 -2.292009 2.653230 -0.725167 11 6 0 -0.180827 1.959386 1.407922 12 1 0 -0.828172 2.785969 1.721843 13 1 0 -0.268399 1.182682 2.173869 14 1 0 0.850557 2.329268 1.417159 15 6 0 0.204521 2.182083 -1.054308 16 1 0 -0.362174 2.252373 -1.990795 17 1 0 0.440081 3.203748 -0.731518 18 1 0 1.151524 1.666111 -1.254427 19 1 0 1.761096 -0.246725 0.235981 20 8 0 2.997981 0.309534 -0.295898 21 6 0 3.849965 -0.723016 -0.608434 22 1 0 4.329336 -0.588847 -1.609646 23 6 0 4.990475 -0.902542 0.414925 24 1 0 4.579172 -1.128911 1.407631 25 1 0 5.679602 -1.713389 0.135823 26 1 0 5.569745 0.026304 0.501871 27 1 0 3.329070 -1.711028 -0.687660 28 35 0 -2.376270 -1.222348 -0.052273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1646198 0.3756772 0.3113896 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 815.9408997863 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.46D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.000780 -0.001544 0.000624 Ang= 0.21 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= 12929328. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 339. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1510 212. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 339. Iteration 1 A^-1*A deviation from orthogonality is 3.85D-15 for 1537 1500. Error on total polarization charges = 0.01210 SCF Done: E(RB3LYP) = -2962.67035299 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 0.19718931D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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= 3.04D+02 1.44D+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= 3.35D+01 1.28D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 5.72D-01 8.08D-02. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.34D-03 3.13D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.42D-06 1.13D-04. 44 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 9.61D-10 2.55D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 6.10D-13 7.88D-08. 2 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 4.42D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 469 with 87 vectors. Isotropic polarizability for W= 0.000000 179.70 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. 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 0.001781245 0.005136674 0.010140898 2 6 0.005242200 -0.003311399 0.000527680 3 6 -0.001283103 -0.002572556 0.000427038 4 1 -0.000419158 0.001255051 0.000839093 5 1 0.000470258 -0.001266401 0.000151369 6 1 -0.003290256 0.004978685 0.001432776 7 6 -0.007667605 0.003508496 -0.003726191 8 1 -0.011654975 -0.004675244 -0.022069004 9 1 -0.002050501 0.000912030 0.000169004 10 1 0.000848036 -0.000137199 -0.000524214 11 6 0.010204952 0.003217639 -0.006069382 12 1 0.000751003 -0.002330979 -0.001286870 13 1 -0.000570141 0.001425378 -0.001590470 14 1 0.001784911 0.000887215 0.002791556 15 6 -0.003364413 -0.012668599 -0.001871526 16 1 0.000300704 -0.000944010 0.002034715 17 1 -0.001797998 -0.000078172 -0.000537024 18 1 0.002157659 -0.000373683 -0.001979035 19 1 0.000729720 -0.002247969 -0.001030531 20 8 0.000286363 0.001786751 0.000137408 21 6 -0.000207584 -0.000249946 0.000218038 22 1 -0.000034357 0.000066632 -0.000072404 23 6 -0.000147768 -0.000059369 0.000156079 24 1 0.000022074 0.000010476 -0.000008334 25 1 0.000011785 0.000013761 0.000000026 26 1 0.000043027 0.000011701 0.000034460 27 1 -0.000081505 -0.000005156 -0.000024766 28 35 0.007935428 0.007710193 0.021729612 ------------------------------------------------------------------- Cartesian Forces: Max 0.022069004 RMS 0.004793859 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024262151 RMS 0.003236237 Search for a saddle point. Step number 9 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06156 -0.00191 0.00038 0.00098 0.00161 Eigenvalues --- 0.00213 0.00348 0.00434 0.00774 0.01945 Eigenvalues --- 0.02481 0.02781 0.03628 0.04091 0.04513 Eigenvalues --- 0.04534 0.04623 0.04677 0.04728 0.04779 Eigenvalues --- 0.04885 0.04927 0.05123 0.05369 0.05947 Eigenvalues --- 0.06325 0.06632 0.06859 0.07682 0.07879 Eigenvalues --- 0.08198 0.08886 0.09986 0.10623 0.12127 Eigenvalues --- 0.12213 0.12233 0.12482 0.12636 0.13008 Eigenvalues --- 0.13259 0.13444 0.14654 0.15221 0.15419 Eigenvalues --- 0.16153 0.16392 0.16510 0.18437 0.18846 Eigenvalues --- 0.20749 0.23850 0.24131 0.25993 0.27080 Eigenvalues --- 0.27649 0.28555 0.30506 0.30920 0.33042 Eigenvalues --- 0.33089 0.33261 0.33321 0.33515 0.33642 Eigenvalues --- 0.33790 0.33933 0.33957 0.34092 0.34190 Eigenvalues --- 0.34330 0.34691 0.34964 0.35255 0.36700 Eigenvalues --- 0.41498 0.42897 0.86162 Eigenvectors required to have negative eigenvalues: R20 R9 A22 R5 D38 1 0.69098 -0.33905 -0.29981 0.19392 -0.19280 D34 D3 D5 D1 D43 1 0.17412 -0.14268 -0.14247 -0.13453 -0.12066 RFO step: Lambda0=4.882812618D-05 Lambda=-1.77757654D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.19851120 RMS(Int)= 0.00979351 Iteration 2 RMS(Cart)= 0.02084664 RMS(Int)= 0.00013958 Iteration 3 RMS(Cart)= 0.00022694 RMS(Int)= 0.00006190 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92641 0.00278 0.00000 -0.01838 -0.01838 2.90803 R2 2.88663 0.01508 0.00000 0.02484 0.02484 2.91147 R3 2.88285 0.01398 0.00000 0.01571 0.01571 2.89855 R4 2.89518 0.01450 0.00000 0.02726 0.02726 2.92243 R5 2.72690 -0.00005 0.00000 -0.00410 -0.00410 2.72280 R6 2.05785 -0.00014 0.00000 0.00107 0.00107 2.05891 R7 2.06335 0.00016 0.00000 0.00034 0.00034 2.06369 R8 2.06617 -0.00002 0.00000 0.00028 0.00028 2.06645 R9 2.34941 0.00093 0.00000 0.02890 0.02890 2.37831 R10 2.07136 0.00236 0.00000 -0.00553 -0.00553 2.06583 R11 2.07071 0.00001 0.00000 -0.00147 -0.00147 2.06924 R12 2.07146 -0.00002 0.00000 -0.00083 -0.00083 2.07063 R13 4.06803 0.02426 0.00000 0.25071 0.25071 4.31874 R14 2.07082 0.00006 0.00000 -0.00059 -0.00059 2.07022 R15 2.06803 -0.00012 0.00000 0.00236 0.00236 2.07040 R16 2.07065 -0.00006 0.00000 0.00029 0.00029 2.07094 R17 2.07276 -0.00007 0.00000 -0.00076 -0.00076 2.07200 R18 2.07309 -0.00005 0.00000 0.00076 0.00076 2.07385 R19 2.07275 -0.00008 0.00000 0.00058 0.00058 2.07333 R20 2.75291 -0.00158 0.00000 -0.06021 -0.06021 2.69271 R21 2.59775 0.00022 0.00000 0.00434 0.00434 2.60209 R22 2.11297 -0.00006 0.00000 -0.00254 -0.00254 2.11042 R23 2.91548 -0.00004 0.00000 -0.00222 -0.00222 2.91327 R24 2.11597 -0.00000 0.00000 -0.00266 -0.00266 2.11330 R25 2.07515 0.00002 0.00000 -0.00019 -0.00019 2.07496 R26 2.07893 -0.00001 0.00000 -0.00048 -0.00048 2.07845 R27 2.07515 -0.00001 0.00000 -0.00015 -0.00015 2.07500 A1 1.91491 0.00090 0.00000 0.00858 0.00856 1.92347 A2 1.96499 0.00023 0.00000 -0.00164 -0.00172 1.96327 A3 1.82680 -0.00137 0.00000 -0.01070 -0.01070 1.81610 A4 1.91816 0.00010 0.00000 0.00642 0.00641 1.92456 A5 1.92008 -0.00003 0.00000 -0.00144 -0.00141 1.91866 A6 1.91700 0.00011 0.00000 -0.00203 -0.00206 1.91495 A7 2.12030 0.00183 0.00000 -0.00067 -0.00071 2.11959 A8 1.93213 -0.00039 0.00000 0.00423 0.00419 1.93632 A9 1.96607 -0.00065 0.00000 0.00699 0.00696 1.97303 A10 2.02119 -0.00009 0.00000 -0.00108 -0.00135 2.01985 A11 1.97034 -0.00001 0.00000 0.00126 0.00120 1.97154 A12 1.81081 0.00076 0.00000 0.01229 0.01215 1.82296 A13 1.93137 -0.00013 0.00000 0.00238 0.00260 1.93397 A14 1.86952 0.00009 0.00000 0.01802 0.01800 1.88752 A15 1.84460 -0.00061 0.00000 -0.03483 -0.03473 1.80987 A16 1.84582 0.00219 0.00000 0.02499 0.02496 1.87078 A17 1.92568 0.00045 0.00000 0.00398 0.00401 1.92969 A18 1.96448 -0.00020 0.00000 -0.00228 -0.00225 1.96224 A19 1.85188 -0.00102 0.00000 -0.01289 -0.01301 1.83887 A20 1.97799 -0.00104 0.00000 -0.01073 -0.01080 1.96719 A21 1.89462 -0.00037 0.00000 -0.00311 -0.00318 1.89144 A22 2.24205 0.00007 0.00000 -0.11077 -0.11077 2.13128 A23 1.91588 0.00084 0.00000 0.00412 0.00412 1.92000 A24 1.96075 0.00067 0.00000 -0.01056 -0.01057 1.95019 A25 1.96073 0.00029 0.00000 -0.00109 -0.00110 1.95963 A26 1.86250 -0.00052 0.00000 0.00575 0.00576 1.86826 A27 1.87444 -0.00040 0.00000 -0.00091 -0.00091 1.87353 A28 1.88494 -0.00098 0.00000 0.00341 0.00338 1.88833 A29 1.93913 0.00066 0.00000 -0.00184 -0.00185 1.93728 A30 1.91944 0.00063 0.00000 -0.00674 -0.00675 1.91270 A31 1.94581 0.00014 0.00000 -0.00028 -0.00028 1.94553 A32 1.87809 -0.00047 0.00000 0.00055 0.00053 1.87862 A33 1.89699 -0.00025 0.00000 0.00441 0.00441 1.90140 A34 1.88219 -0.00080 0.00000 0.00421 0.00421 1.88640 A35 1.89908 -0.00024 0.00000 0.00439 0.00439 1.90347 A36 1.95969 -0.00019 0.00000 -0.00165 -0.00164 1.95804 A37 1.97660 0.00042 0.00000 -0.00332 -0.00332 1.97329 A38 1.97201 -0.00017 0.00000 -0.00418 -0.00418 1.96784 A39 1.86605 -0.00001 0.00000 0.00304 0.00303 1.86908 A40 1.81519 0.00002 0.00000 0.00235 0.00233 1.81752 A41 1.86309 -0.00008 0.00000 0.00480 0.00480 1.86789 A42 1.92489 0.00001 0.00000 0.00093 0.00094 1.92582 A43 1.96119 0.00001 0.00000 -0.00130 -0.00131 1.95988 A44 1.92202 0.00007 0.00000 -0.00095 -0.00095 1.92108 A45 1.88813 -0.00002 0.00000 0.00018 0.00018 1.88831 A46 1.87588 -0.00004 0.00000 0.00112 0.00112 1.87700 A47 1.88924 -0.00004 0.00000 0.00013 0.00013 1.88937 A48 3.16447 0.00066 0.00000 0.04077 0.04068 3.20516 A49 3.20107 -0.00086 0.00000 0.01589 0.01596 3.21703 D1 -2.50377 -0.00266 0.00000 -0.18302 -0.18303 -2.68680 D2 1.41321 -0.00324 0.00000 -0.19912 -0.19913 1.21408 D3 -0.36168 -0.00172 0.00000 -0.16969 -0.16970 -0.53138 D4 -2.72789 -0.00229 0.00000 -0.18579 -0.18580 -2.91369 D5 1.71980 -0.00232 0.00000 -0.17968 -0.17966 1.54014 D6 -0.64640 -0.00289 0.00000 -0.19578 -0.19576 -0.84217 D7 -0.26439 -0.00019 0.00000 0.08458 0.08459 -0.17980 D8 1.73100 -0.00000 0.00000 0.08477 0.08482 1.81582 D9 -2.43294 -0.00029 0.00000 0.08206 0.08206 -2.35088 D10 -2.43396 -0.00117 0.00000 0.07642 0.07639 -2.35757 D11 -0.43858 -0.00098 0.00000 0.07662 0.07663 -0.36195 D12 1.68067 -0.00127 0.00000 0.07390 0.07386 1.75453 D13 1.73632 -0.00135 0.00000 0.07575 0.07573 1.81205 D14 -2.55148 -0.00116 0.00000 0.07594 0.07597 -2.47551 D15 -0.43223 -0.00145 0.00000 0.07323 0.07321 -0.35902 D16 -2.63028 -0.00273 0.00000 -0.04639 -0.04638 -2.67666 D17 -0.56095 -0.00240 0.00000 -0.04314 -0.04314 -0.60409 D18 1.56858 -0.00298 0.00000 -0.04731 -0.04730 1.52128 D19 -0.49002 -0.00135 0.00000 -0.03183 -0.03183 -0.52185 D20 1.57931 -0.00101 0.00000 -0.02858 -0.02859 1.55072 D21 -2.57434 -0.00159 0.00000 -0.03275 -0.03275 -2.60709 D22 1.62473 -0.00125 0.00000 -0.03081 -0.03080 1.59392 D23 -2.58913 -0.00092 0.00000 -0.02756 -0.02757 -2.61669 D24 -0.45960 -0.00149 0.00000 -0.03173 -0.03172 -0.49132 D25 1.52101 -0.00124 0.00000 -0.03567 -0.03568 1.48534 D26 -2.68471 -0.00099 0.00000 -0.04048 -0.04047 -2.72518 D27 -0.59787 -0.00149 0.00000 -0.03983 -0.03983 -0.63770 D28 -0.53507 -0.00152 0.00000 -0.03913 -0.03915 -0.57422 D29 1.54239 -0.00128 0.00000 -0.04394 -0.04394 1.49845 D30 -2.65396 -0.00177 0.00000 -0.04329 -0.04330 -2.69725 D31 -2.64866 -0.00170 0.00000 -0.04487 -0.04487 -2.69354 D32 -0.57120 -0.00145 0.00000 -0.04968 -0.04967 -0.62087 D33 1.51564 -0.00195 0.00000 -0.04903 -0.04902 1.46661 D34 0.82761 0.00104 0.00000 -0.03620 -0.03622 0.79139 D35 3.07941 0.00075 0.00000 -0.03254 -0.03253 3.04687 D36 -1.21544 0.00046 0.00000 -0.06595 -0.06596 -1.28140 D37 -3.10277 0.00175 0.00000 -0.02099 -0.02099 -3.12376 D38 -0.85097 0.00147 0.00000 -0.01733 -0.01731 -0.86828 D39 1.13737 0.00118 0.00000 -0.05074 -0.05074 1.08663 D40 -2.25837 0.00073 0.00000 0.04666 0.04682 -2.21155 D41 1.87522 0.00017 0.00000 0.02383 0.02341 1.89863 D42 -0.19624 0.00091 0.00000 0.03210 0.03236 -0.16388 D43 0.97850 -0.00250 0.00000 -0.02742 -0.02744 0.95107 D44 -1.06721 -0.00356 0.00000 -0.03769 -0.03756 -1.10477 D45 3.13858 -0.00185 0.00000 -0.01934 -0.01945 3.11913 D46 2.34838 -0.00005 0.00000 -0.05588 -0.05588 2.29250 D47 -1.81913 0.00010 0.00000 -0.05557 -0.05557 -1.87470 D48 0.30198 0.00018 0.00000 -0.05491 -0.05491 0.24707 D49 1.06213 -0.00001 0.00000 -0.00007 -0.00007 1.06205 D50 -3.11291 -0.00002 0.00000 -0.00007 -0.00007 -3.11299 D51 -1.00535 -0.00001 0.00000 -0.00144 -0.00144 -1.00680 D52 -3.05344 0.00001 0.00000 -0.00215 -0.00216 -3.05560 D53 -0.94530 0.00000 0.00000 -0.00215 -0.00216 -0.94745 D54 1.16227 0.00001 0.00000 -0.00352 -0.00353 1.15874 D55 -1.11905 -0.00001 0.00000 0.00395 0.00396 -1.11509 D56 0.98909 -0.00002 0.00000 0.00395 0.00396 0.99305 D57 3.09665 -0.00001 0.00000 0.00258 0.00259 3.09924 Item Value Threshold Converged? Maximum Force 0.024262 0.000450 NO RMS Force 0.003236 0.000300 NO Maximum Displacement 0.738847 0.001800 NO RMS Displacement 0.211013 0.001200 NO Predicted change in Energy=-9.659838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025717 0.103084 -0.025124 2 6 0 0.214976 0.149151 1.501362 3 6 0 1.523463 0.069156 2.099265 4 1 0 2.293629 0.692150 1.639578 5 1 0 1.506297 0.209523 3.183600 6 1 0 -0.522673 -0.475382 2.004266 7 6 0 -1.274412 0.828090 -0.422284 8 1 0 -1.825934 1.030566 0.499612 9 1 0 -1.051416 1.811628 -0.848821 10 1 0 -1.863331 0.260812 -1.151668 11 6 0 1.219050 0.698961 -0.782474 12 1 0 0.891988 1.082633 -1.755088 13 1 0 1.665622 1.539247 -0.239477 14 1 0 2.003757 -0.042484 -0.970827 15 6 0 -0.093619 -1.405581 -0.343408 16 1 0 -1.125490 -1.753643 -0.215712 17 1 0 0.190898 -1.584869 -1.388044 18 1 0 0.566070 -2.004486 0.296811 19 1 0 1.859205 -1.135759 1.960002 20 8 0 2.129033 -2.532517 1.878444 21 6 0 2.475246 -2.997310 3.127498 22 1 0 1.912660 -3.921424 3.404493 23 6 0 3.976173 -3.325279 3.255142 24 1 0 4.579876 -2.425202 3.078912 25 1 0 4.233510 -3.722377 4.248016 26 1 0 4.264549 -4.070029 2.501562 27 1 0 2.228066 -2.272488 3.942455 28 35 0 -0.887901 2.154485 2.254565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538864 0.000000 3 C 2.599505 1.440842 0.000000 4 H 2.874310 2.152847 1.092058 0.000000 5 H 3.535443 2.121575 1.093517 1.799118 0.000000 6 H 2.180316 1.089531 2.119485 3.070453 2.444717 7 C 1.540683 2.525797 3.842174 4.123187 4.595364 8 H 2.136394 2.438382 3.834274 4.287754 4.356795 9 H 2.181241 3.144986 4.284556 4.316791 5.036770 10 H 2.205103 3.372002 4.698476 5.025676 5.491045 11 C 1.533849 2.554675 2.965424 2.649735 4.006470 12 H 2.168574 3.454591 4.035088 3.693349 5.052755 13 H 2.190388 2.658433 2.766061 2.154718 3.675732 14 H 2.197314 3.057480 3.109439 2.727256 4.191687 15 C 1.546484 2.432200 3.279703 3.745885 4.196197 16 H 2.192952 2.892372 3.962154 4.595038 4.726060 17 H 2.175780 3.369877 4.083240 4.332757 5.084293 18 H 2.199426 2.492461 2.909541 3.472654 3.757580 19 H 2.972733 2.136548 1.258545 1.905951 1.852436 20 O 3.872196 3.316195 2.680332 3.237689 3.100003 21 C 5.054865 4.201590 3.371404 3.982337 3.350490 22 H 5.614222 4.803500 4.216612 4.954304 4.156759 23 C 6.174134 5.412394 4.344425 4.645508 4.312798 24 H 6.063633 5.307383 4.064873 4.125106 4.049645 25 H 7.113326 6.219441 5.131979 5.482257 4.902092 26 H 6.462717 5.933036 4.980788 5.225504 5.136895 27 H 5.122048 3.984445 3.062207 3.754547 2.693917 28 Br 3.199989 2.409360 3.191770 3.555104 3.221517 6 7 8 9 10 6 H 0.000000 7 C 2.855222 0.000000 8 H 2.496067 1.093191 0.000000 9 H 3.694602 1.094992 1.740175 0.000000 10 H 3.507031 1.095732 1.822264 1.776500 0.000000 11 C 3.489785 2.522651 3.320487 2.529318 3.135180 12 H 4.308296 2.556256 3.531781 2.264856 2.937905 13 H 3.725821 3.030341 3.604993 2.797819 3.862642 14 H 3.927012 3.435869 4.240302 3.575850 3.883177 15 C 2.561431 2.527801 3.105866 3.394591 2.561646 16 H 2.631662 2.594262 2.958738 3.621805 2.340610 17 H 3.639768 2.983654 3.804123 3.656541 2.771691 18 H 2.537503 3.453687 3.869671 4.300169 3.623763 19 H 2.472125 4.399040 4.517295 5.004827 5.048780 20 O 3.358449 5.307586 5.498955 6.035298 5.737878 21 C 4.075450 6.426085 6.452109 7.167590 6.910128 22 H 4.445974 6.881826 6.851103 7.729444 7.246227 23 C 5.470486 7.638232 7.760849 8.276894 8.147382 24 H 5.567106 7.557445 7.722016 8.067792 8.162561 25 H 6.180507 8.535553 8.564920 9.194205 9.066083 26 H 6.007186 7.951134 8.192548 8.606883 8.345849 27 H 3.814805 6.397803 6.260851 7.098685 7.007656 28 Br 2.666878 3.012348 2.285379 3.126547 4.017447 11 12 13 14 15 11 C 0.000000 12 H 1.095514 0.000000 13 H 1.095606 1.761841 0.000000 14 H 1.095894 1.765498 1.775129 0.000000 15 C 2.518923 3.025800 3.431871 2.578890 0.000000 16 H 3.439965 3.805832 4.316712 3.645607 1.096454 17 H 2.576760 2.782411 3.640620 2.416501 1.097433 18 H 2.983264 3.721130 3.748954 2.742863 1.097159 19 H 3.361126 4.433809 3.468550 3.131438 3.031835 20 O 4.283807 5.272774 4.612982 3.786067 3.338681 21 C 5.525244 6.556850 5.707219 5.074403 4.602158 22 H 6.273734 7.259726 6.569510 5.847896 4.939775 23 C 6.332343 7.351482 6.419861 5.703155 5.761771 24 H 5.997153 7.019472 5.934765 5.358556 5.881620 25 H 7.344455 8.383981 7.376742 6.763855 6.721068 26 H 6.542417 7.486198 6.762521 5.778389 5.846945 27 H 5.672087 6.745660 5.686319 5.400331 4.950795 28 Br 3.972581 4.515992 3.622050 4.857110 4.478215 16 17 18 19 20 16 H 0.000000 17 H 1.770798 0.000000 18 H 1.785211 1.776392 0.000000 19 H 3.744853 3.767541 2.278835 0.000000 20 O 3.947664 3.914633 2.285439 1.424919 0.000000 21 C 5.068438 5.253889 3.555762 2.282087 1.376964 22 H 5.199568 5.602888 3.891740 3.138366 2.074778 23 C 6.367404 6.238310 4.703724 3.309522 2.436328 24 H 6.622443 6.318464 4.901809 3.211958 2.731167 25 H 7.247045 7.257880 5.658028 4.190814 3.385182 26 H 6.465427 6.156272 4.775577 3.832611 2.704190 27 H 5.367112 5.747791 4.015567 2.314807 2.082682 28 Br 4.629490 5.330588 4.821190 4.296402 5.586712 21 22 23 24 25 21 C 0.000000 22 H 1.116789 0.000000 23 C 1.541635 2.153087 0.000000 24 H 2.181544 3.075504 1.098022 0.000000 25 H 2.207436 2.477397 1.099867 1.780291 0.000000 26 H 2.178101 2.523638 1.098042 1.771502 1.780990 27 H 1.118311 1.762917 2.153287 2.509988 2.493461 28 Br 6.213997 6.788383 7.395146 7.179810 8.046130 26 27 28 26 H 0.000000 27 H 3.074831 0.000000 28 Br 8.084140 5.670654 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 -0.670128 1.467054 0.020860 2 6 0 -0.279117 -0.009803 -0.163823 3 6 0 0.711415 -0.635602 0.674775 4 1 0 0.621124 -0.436295 1.744689 5 1 0 0.813699 -1.707949 0.486661 6 1 0 -0.158812 -0.251753 -1.219316 7 6 0 -2.104816 1.705305 -0.487680 8 1 0 -2.412859 0.801872 -1.020582 9 1 0 -2.800453 1.797627 0.352899 10 1 0 -2.185550 2.608000 -1.103514 11 6 0 -0.538537 1.931102 1.476895 12 1 0 -1.229026 2.759361 1.670191 13 1 0 -0.790897 1.131428 2.182011 14 1 0 0.471542 2.286634 1.709963 15 6 0 0.337687 2.235986 -0.864953 16 1 0 -0.009825 2.284983 -1.903725 17 1 0 0.438243 3.265726 -0.499053 18 1 0 1.329962 1.768368 -0.843038 19 1 0 1.806004 -0.157684 0.278032 20 8 0 3.017264 0.327860 -0.294235 21 6 0 3.837174 -0.739692 -0.584255 22 1 0 4.247511 -0.686715 -1.621576 23 6 0 5.039808 -0.855080 0.373343 24 1 0 4.693543 -0.999098 1.405337 25 1 0 5.701504 -1.694154 0.112918 26 1 0 5.631207 0.069763 0.348672 27 1 0 3.298800 -1.719390 -0.553211 28 35 0 -2.331564 -1.266835 -0.052698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1452247 0.3758365 0.3103180 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 813.9772910024 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.46D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999923 0.001198 0.009505 -0.007887 Ang= 1.42 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= 12979200. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 504. Iteration 1 A*A^-1 deviation from orthogonality is 4.64D-15 for 521 504. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 504. Iteration 1 A^-1*A deviation from orthogonality is 5.36D-14 for 1553 1512. Error on total polarization charges = 0.01203 SCF Done: E(RB3LYP) = -2962.67888286 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 0.19717727D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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=218439530. 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= 2.97D+02 1.42D+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= 3.39D+01 1.26D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 6.30D-01 9.34D-02. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.50D-03 4.03D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.55D-06 1.34D-04. 44 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 1.01D-09 2.65D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 5.81D-13 7.64D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 3.99D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 468 with 87 vectors. Isotropic polarizability for W= 0.000000 179.25 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. 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 0.000104570 0.002903490 0.005732814 2 6 0.005220102 -0.003493942 -0.000879459 3 6 -0.002211526 -0.000683043 0.000435707 4 1 -0.000191750 0.000995061 0.000329358 5 1 0.000401515 -0.000927485 0.000201030 6 1 -0.003025687 0.004930683 0.001557381 7 6 -0.003244042 0.001391233 -0.001622701 8 1 -0.010494041 -0.006326973 -0.013264152 9 1 -0.001029367 0.000248893 -0.000393744 10 1 0.000432652 -0.000282969 -0.000225672 11 6 0.005215123 0.002770132 -0.003106209 12 1 0.000593494 -0.001928161 -0.001082919 13 1 -0.001027303 0.001041116 -0.001057093 14 1 0.001479424 0.000883745 0.002537689 15 6 0.000328222 -0.006487852 -0.002372042 16 1 0.000550125 -0.000776140 0.001909784 17 1 -0.001826408 0.000006028 -0.000501225 18 1 -0.000608230 -0.000454287 -0.001495867 19 1 0.000312352 -0.003273328 -0.000532454 20 8 0.001405029 0.002820492 -0.000411223 21 6 -0.000199755 -0.000087354 0.000186222 22 1 -0.000147200 -0.000068154 -0.000117024 23 6 -0.000142359 -0.000075087 0.000182901 24 1 -0.000038741 -0.000009528 -0.000046796 25 1 0.000038800 -0.000032652 0.000039580 26 1 0.000099105 0.000081189 0.000107114 27 1 -0.000066077 0.000029979 -0.000160218 28 35 0.008071975 0.006804915 0.014049215 ------------------------------------------------------------------- Cartesian Forces: Max 0.014049215 RMS 0.003308447 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017441735 RMS 0.002149923 Search for a saddle point. Step number 10 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06452 -0.00001 0.00060 0.00145 0.00222 Eigenvalues --- 0.00251 0.00347 0.00776 0.01064 0.01963 Eigenvalues --- 0.02581 0.03392 0.03675 0.04149 0.04477 Eigenvalues --- 0.04524 0.04590 0.04708 0.04756 0.04821 Eigenvalues --- 0.04878 0.05100 0.05360 0.05429 0.05844 Eigenvalues --- 0.06316 0.06497 0.06785 0.07238 0.08122 Eigenvalues --- 0.08251 0.08841 0.09918 0.10643 0.11845 Eigenvalues --- 0.12227 0.12274 0.12371 0.12609 0.12818 Eigenvalues --- 0.13048 0.13218 0.14405 0.15173 0.15749 Eigenvalues --- 0.16093 0.16379 0.17520 0.18494 0.18838 Eigenvalues --- 0.20997 0.23893 0.24170 0.26219 0.27016 Eigenvalues --- 0.27461 0.28051 0.28976 0.29365 0.32922 Eigenvalues --- 0.33084 0.33111 0.33290 0.33401 0.33585 Eigenvalues --- 0.33720 0.33806 0.33958 0.34154 0.34187 Eigenvalues --- 0.34259 0.34584 0.35110 0.35135 0.36266 Eigenvalues --- 0.40127 0.41931 0.78530 Eigenvectors required to have negative eigenvalues: R20 R9 A22 R5 D38 1 0.69622 -0.36665 -0.27467 0.19385 -0.18826 D34 D43 D3 D45 D5 1 0.16281 -0.13734 -0.12982 -0.12854 -0.12461 RFO step: Lambda0=9.140067112D-05 Lambda=-1.25836169D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.05939784 RMS(Int)= 0.00534487 Iteration 2 RMS(Cart)= 0.00564583 RMS(Int)= 0.00008863 Iteration 3 RMS(Cart)= 0.00002318 RMS(Int)= 0.00008832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90803 0.00107 0.00000 -0.00472 -0.00472 2.90331 R2 2.91147 0.00653 0.00000 0.01159 0.01159 2.92306 R3 2.89855 0.00725 0.00000 0.00984 0.00984 2.90839 R4 2.92243 0.00815 0.00000 0.01593 0.01593 2.93836 R5 2.72280 -0.00047 0.00000 0.00301 0.00301 2.72581 R6 2.05891 -0.00005 0.00000 0.00032 0.00032 2.05923 R7 2.06369 0.00029 0.00000 0.00151 0.00151 2.06520 R8 2.06645 0.00008 0.00000 0.00025 0.00025 2.06669 R9 2.37831 0.00100 0.00000 0.00060 0.00060 2.37891 R10 2.06583 0.00198 0.00000 -0.00309 -0.00309 2.06274 R11 2.06924 0.00016 0.00000 -0.00020 -0.00020 2.06904 R12 2.07063 0.00007 0.00000 -0.00018 -0.00018 2.07045 R13 4.31874 0.01744 0.00000 0.26635 0.26635 4.58509 R14 2.07022 0.00011 0.00000 0.00035 0.00035 2.07057 R15 2.07040 -0.00014 0.00000 0.00038 0.00038 2.07077 R16 2.07094 -0.00001 0.00000 -0.00023 -0.00023 2.07071 R17 2.07200 -0.00005 0.00000 0.00013 0.00013 2.07212 R18 2.07385 0.00001 0.00000 0.00018 0.00018 2.07403 R19 2.07333 -0.00099 0.00000 -0.00191 -0.00191 2.07142 R20 2.69271 -0.00242 0.00000 -0.00835 -0.00835 2.68436 R21 2.60209 0.00010 0.00000 -0.00022 -0.00022 2.60187 R22 2.11042 0.00010 0.00000 0.00039 0.00039 2.11081 R23 2.91327 0.00001 0.00000 -0.00006 -0.00006 2.91320 R24 2.11330 -0.00009 0.00000 -0.00000 -0.00000 2.11330 R25 2.07496 -0.00001 0.00000 -0.00009 -0.00009 2.07488 R26 2.07845 0.00005 0.00000 0.00004 0.00004 2.07849 R27 2.07500 -0.00010 0.00000 -0.00010 -0.00010 2.07490 A1 1.92347 -0.00011 0.00000 0.01560 0.01562 1.93908 A2 1.96327 -0.00082 0.00000 -0.00524 -0.00527 1.95800 A3 1.81610 0.00066 0.00000 0.00101 0.00106 1.81715 A4 1.92456 0.00095 0.00000 -0.00055 -0.00058 1.92399 A5 1.91866 -0.00111 0.00000 -0.01160 -0.01160 1.90706 A6 1.91495 0.00039 0.00000 0.00044 0.00041 1.91536 A7 2.11959 0.00148 0.00000 -0.00580 -0.00581 2.11378 A8 1.93632 -0.00087 0.00000 0.00232 0.00231 1.93863 A9 1.97303 0.00077 0.00000 0.01013 0.01013 1.98316 A10 2.01985 -0.00086 0.00000 -0.00863 -0.00845 2.01140 A11 1.97154 -0.00056 0.00000 -0.00375 -0.00423 1.96731 A12 1.82296 0.00348 0.00000 0.02844 0.02838 1.85134 A13 1.93397 0.00028 0.00000 -0.00339 -0.00334 1.93063 A14 1.88752 -0.00162 0.00000 -0.01915 -0.01904 1.86848 A15 1.80987 -0.00057 0.00000 0.00966 0.00958 1.81945 A16 1.87078 -0.00093 0.00000 0.02541 0.02537 1.89615 A17 1.92969 -0.00004 0.00000 0.00229 0.00217 1.93186 A18 1.96224 0.00086 0.00000 -0.00884 -0.00876 1.95347 A19 1.83887 0.00067 0.00000 0.00119 0.00102 1.83989 A20 1.96719 -0.00014 0.00000 -0.01677 -0.01672 1.95047 A21 1.89144 -0.00042 0.00000 -0.00248 -0.00251 1.88893 A22 2.13128 -0.00116 0.00000 -0.10840 -0.10840 2.02288 A23 1.92000 0.00040 0.00000 0.00045 0.00045 1.92045 A24 1.95019 0.00005 0.00000 -0.00756 -0.00757 1.94261 A25 1.95963 0.00017 0.00000 -0.00140 -0.00141 1.95821 A26 1.86826 -0.00007 0.00000 0.00488 0.00488 1.87314 A27 1.87353 -0.00004 0.00000 0.00368 0.00368 1.87721 A28 1.88833 -0.00054 0.00000 0.00069 0.00067 1.88900 A29 1.93728 -0.00005 0.00000 -0.00360 -0.00361 1.93367 A30 1.91270 0.00019 0.00000 -0.00286 -0.00286 1.90983 A31 1.94553 0.00169 0.00000 0.00548 0.00548 1.95101 A32 1.87862 -0.00022 0.00000 0.00044 0.00043 1.87905 A33 1.90140 -0.00129 0.00000 -0.00349 -0.00348 1.89792 A34 1.88640 -0.00040 0.00000 0.00407 0.00406 1.89046 A35 1.90347 -0.00058 0.00000 -0.00162 -0.00162 1.90185 A36 1.95804 -0.00034 0.00000 0.00033 0.00033 1.95837 A37 1.97329 0.00071 0.00000 0.00063 0.00063 1.97391 A38 1.96784 -0.00032 0.00000 -0.00023 -0.00023 1.96761 A39 1.86908 0.00002 0.00000 -0.00032 -0.00032 1.86875 A40 1.81752 0.00008 0.00000 -0.00020 -0.00020 1.81732 A41 1.86789 -0.00018 0.00000 -0.00030 -0.00030 1.86759 A42 1.92582 -0.00010 0.00000 0.00031 0.00031 1.92613 A43 1.95988 0.00003 0.00000 -0.00010 -0.00010 1.95978 A44 1.92108 0.00020 0.00000 0.00016 0.00016 1.92124 A45 1.88831 0.00002 0.00000 -0.00004 -0.00004 1.88827 A46 1.87700 -0.00007 0.00000 -0.00046 -0.00046 1.87653 A47 1.88937 -0.00009 0.00000 0.00011 0.00011 1.88947 A48 3.20516 -0.00096 0.00000 -0.01925 -0.01914 3.18602 A49 3.21703 -0.00383 0.00000 -0.04872 -0.04865 3.16838 D1 -2.68680 -0.00048 0.00000 -0.04939 -0.04937 -2.73617 D2 1.21408 -0.00243 0.00000 -0.06243 -0.06240 1.15167 D3 -0.53138 0.00007 0.00000 -0.04231 -0.04232 -0.57369 D4 -2.91369 -0.00188 0.00000 -0.05535 -0.05535 -2.96903 D5 1.54014 0.00051 0.00000 -0.04385 -0.04387 1.49627 D6 -0.84217 -0.00144 0.00000 -0.05689 -0.05690 -0.89907 D7 -0.17980 -0.00097 0.00000 -0.02319 -0.02321 -0.20301 D8 1.81582 -0.00071 0.00000 -0.00659 -0.00652 1.80930 D9 -2.35088 -0.00069 0.00000 -0.01424 -0.01420 -2.36508 D10 -2.35757 -0.00050 0.00000 -0.02711 -0.02716 -2.38473 D11 -0.36195 -0.00024 0.00000 -0.01051 -0.01047 -0.37242 D12 1.75453 -0.00022 0.00000 -0.01816 -0.01815 1.73638 D13 1.81205 -0.00087 0.00000 -0.01976 -0.01984 1.79221 D14 -2.47551 -0.00061 0.00000 -0.00317 -0.00316 -2.47867 D15 -0.35902 -0.00059 0.00000 -0.01082 -0.01084 -0.36986 D16 -2.67666 -0.00128 0.00000 -0.06519 -0.06518 -2.74184 D17 -0.60409 -0.00107 0.00000 -0.06360 -0.06359 -0.66768 D18 1.52128 -0.00162 0.00000 -0.06922 -0.06920 1.45208 D19 -0.52185 -0.00132 0.00000 -0.04911 -0.04911 -0.57096 D20 1.55072 -0.00111 0.00000 -0.04752 -0.04752 1.50320 D21 -2.60709 -0.00165 0.00000 -0.05314 -0.05313 -2.66023 D22 1.59392 -0.00184 0.00000 -0.06361 -0.06363 1.53030 D23 -2.61669 -0.00163 0.00000 -0.06202 -0.06204 -2.67873 D24 -0.49132 -0.00218 0.00000 -0.06764 -0.06765 -0.55897 D25 1.48534 -0.00105 0.00000 -0.03266 -0.03266 1.45268 D26 -2.72518 -0.00123 0.00000 -0.03615 -0.03614 -2.76132 D27 -0.63770 -0.00054 0.00000 -0.02948 -0.02947 -0.66717 D28 -0.57422 -0.00074 0.00000 -0.04587 -0.04587 -0.62008 D29 1.49845 -0.00093 0.00000 -0.04935 -0.04934 1.44911 D30 -2.69725 -0.00023 0.00000 -0.04269 -0.04268 -2.73993 D31 -2.69354 -0.00145 0.00000 -0.03803 -0.03804 -2.73158 D32 -0.62087 -0.00164 0.00000 -0.04151 -0.04152 -0.66239 D33 1.46661 -0.00094 0.00000 -0.03485 -0.03486 1.43176 D34 0.79139 0.00104 0.00000 0.04036 0.04036 0.83175 D35 3.04687 0.00009 0.00000 0.02369 0.02373 3.07061 D36 -1.28140 0.00113 0.00000 0.04932 0.04928 -1.23212 D37 -3.12376 0.00240 0.00000 0.05044 0.05044 -3.07332 D38 -0.86828 0.00146 0.00000 0.03377 0.03381 -0.83447 D39 1.08663 0.00249 0.00000 0.05939 0.05936 1.14599 D40 -2.21155 0.00049 0.00000 0.03286 0.03226 -2.17930 D41 1.89863 0.00020 0.00000 0.03787 0.03798 1.93661 D42 -0.16388 0.00164 0.00000 0.05256 0.05306 -0.11082 D43 0.95107 -0.00271 0.00000 -0.01702 -0.01694 0.93413 D44 -1.10477 -0.00255 0.00000 -0.03228 -0.03231 -1.13707 D45 3.11913 -0.00238 0.00000 -0.02107 -0.02114 3.09799 D46 2.29250 -0.00005 0.00000 -0.00072 -0.00072 2.29178 D47 -1.87470 0.00024 0.00000 -0.00044 -0.00044 -1.87515 D48 0.24707 0.00030 0.00000 -0.00053 -0.00053 0.24653 D49 1.06205 -0.00004 0.00000 0.00085 0.00085 1.06291 D50 -3.11299 -0.00006 0.00000 0.00095 0.00095 -3.11204 D51 -1.00680 -0.00002 0.00000 0.00113 0.00113 -1.00566 D52 -3.05560 0.00001 0.00000 0.00145 0.00145 -3.05415 D53 -0.94745 -0.00001 0.00000 0.00155 0.00155 -0.94590 D54 1.15874 0.00003 0.00000 0.00173 0.00173 1.16047 D55 -1.11509 0.00002 0.00000 0.00094 0.00094 -1.11415 D56 0.99305 0.00000 0.00000 0.00104 0.00104 0.99409 D57 3.09924 0.00005 0.00000 0.00122 0.00122 3.10047 Item Value Threshold Converged? Maximum Force 0.017442 0.000450 NO RMS Force 0.002150 0.000300 NO Maximum Displacement 0.272429 0.001800 NO RMS Displacement 0.061264 0.001200 NO Predicted change in Energy=-6.415716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015342 0.112478 -0.009244 2 6 0 0.205166 0.176445 1.514006 3 6 0 1.512783 0.044016 2.108331 4 1 0 2.295802 0.655485 1.653008 5 1 0 1.499417 0.180783 3.193311 6 1 0 -0.568468 -0.392050 2.029515 7 6 0 -1.286790 0.828471 -0.438718 8 1 0 -1.880599 1.037256 0.453077 9 1 0 -1.063903 1.807296 -0.875754 10 1 0 -1.850884 0.244949 -1.174731 11 6 0 1.219385 0.695835 -0.769941 12 1 0 0.912497 1.010924 -1.773482 13 1 0 1.622983 1.577896 -0.260170 14 1 0 2.028871 -0.033592 -0.885626 15 6 0 -0.111010 -1.407405 -0.312140 16 1 0 -1.138462 -1.753065 -0.147159 17 1 0 0.137225 -1.591597 -1.365241 18 1 0 0.565578 -2.003949 0.310678 19 1 0 1.846474 -1.159693 1.951894 20 8 0 2.179747 -2.535302 1.831687 21 6 0 2.484726 -3.032533 3.078868 22 1 0 1.949987 -3.989267 3.294249 23 6 0 3.990336 -3.302493 3.270691 24 1 0 4.562539 -2.372115 3.158748 25 1 0 4.215269 -3.726983 4.260122 26 1 0 4.347883 -4.004446 2.505835 27 1 0 2.166855 -2.350090 3.905820 28 35 0 -0.743738 2.243403 2.225025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536364 0.000000 3 C 2.594444 1.442436 0.000000 4 H 2.873750 2.149317 1.092856 0.000000 5 H 3.530369 2.120182 1.093648 1.797806 0.000000 6 H 2.179889 1.089699 2.127902 3.072967 2.441046 7 C 1.546817 2.542479 3.865286 4.152133 4.623212 8 H 2.159524 2.493387 3.904027 4.362099 4.434742 9 H 2.188154 3.159298 4.318938 4.359922 5.076755 10 H 2.204248 3.385460 4.704586 5.035837 5.505309 11 C 1.539054 2.552415 2.965705 2.651600 4.006378 12 H 2.173621 3.464715 4.045210 3.712237 5.069777 13 H 2.189731 2.668702 2.823957 2.227954 3.727429 14 H 2.200837 3.021300 3.039104 2.644001 4.118739 15 C 1.554913 2.437900 3.256072 3.729620 4.171811 16 H 2.197848 2.878857 3.917377 4.564635 4.675138 17 H 2.181159 3.379445 4.078369 4.338048 5.077134 18 H 2.210061 2.516349 2.884947 3.445013 3.735597 19 H 2.969432 2.161227 1.258864 1.893701 1.859689 20 O 3.883866 3.369490 2.678481 3.197893 3.113517 21 C 5.052266 4.235886 3.369239 3.958567 3.362935 22 H 5.610724 4.854567 4.226692 4.938318 4.195536 23 C 6.182279 5.432906 4.323017 4.599341 4.282975 24 H 6.073415 5.309146 4.030146 4.070836 3.987631 25 H 7.113953 6.233685 5.114105 5.448617 4.876943 26 H 6.484258 5.968725 4.958412 5.162685 5.109063 27 H 5.101076 3.994043 3.064396 3.758360 2.712648 28 Br 3.179466 2.382915 3.153221 3.476707 3.197456 6 7 8 9 10 6 H 0.000000 7 C 2.845669 0.000000 8 H 2.499952 1.091558 0.000000 9 H 3.677385 1.094887 1.739467 0.000000 10 H 3.509637 1.095635 1.810633 1.774726 0.000000 11 C 3.495263 2.531445 3.349961 2.541642 3.129490 12 H 4.315597 2.579098 3.572064 2.312202 2.929419 13 H 3.731729 3.010032 3.616089 2.766030 3.831569 14 H 3.920804 3.454922 4.268817 3.599196 3.900470 15 C 2.592983 2.529352 3.113417 3.399994 2.549804 16 H 2.629670 2.602179 2.949058 3.634911 2.357013 17 H 3.668962 2.956855 3.780048 3.637963 2.713259 18 H 2.615087 3.466332 3.905506 4.311428 3.619844 19 H 2.535201 4.414200 4.578658 5.026819 5.041752 20 O 3.490752 5.337283 5.581231 6.058849 5.745810 21 C 4.170766 6.442445 6.520278 7.187193 6.901631 22 H 4.569698 6.900896 6.929039 7.750652 7.235122 23 C 5.549224 7.659807 7.825615 8.297486 8.152667 24 H 5.614539 7.576289 7.775505 8.087121 8.170683 25 H 6.243519 8.550082 8.622712 9.212769 9.061572 26 H 6.119379 7.986052 8.272035 8.631275 8.368312 27 H 3.851809 6.395774 6.306935 7.112320 6.977711 28 Br 2.648500 3.064713 2.426323 3.147623 4.096087 11 12 13 14 15 11 C 0.000000 12 H 1.095698 0.000000 13 H 1.095805 1.765321 0.000000 14 H 1.095772 1.767935 1.775623 0.000000 15 C 2.530445 3.005228 3.452745 2.606787 0.000000 16 H 3.456070 3.806704 4.328239 3.678848 1.096521 17 H 2.599577 2.746056 3.670742 2.497146 1.097528 18 H 2.980610 3.681512 3.778040 2.730325 1.096147 19 H 3.353299 4.411612 3.526694 3.058250 3.003157 20 O 4.258053 5.213337 4.648038 3.696634 3.334023 21 C 5.505920 6.508975 5.757416 4.991860 4.569226 22 H 6.245127 7.194456 6.613179 5.755427 4.890784 23 C 6.323884 7.315896 6.472213 5.639861 5.766201 24 H 6.001966 7.006757 5.994379 5.314614 5.900829 25 H 7.337450 8.352271 7.436043 6.700760 6.708406 26 H 6.527699 7.434270 6.799883 5.713799 5.879399 27 H 5.660221 6.717462 5.751552 5.323829 4.885541 28 Br 3.901108 4.500020 3.495778 4.748497 4.490651 16 17 18 19 20 16 H 0.000000 17 H 1.771206 0.000000 18 H 1.782221 1.778264 0.000000 19 H 3.697020 3.756522 2.246565 0.000000 20 O 3.941857 3.909324 2.280646 1.420500 0.000000 21 C 5.017149 5.228495 3.521931 2.277052 1.376849 22 H 5.136381 5.544887 3.841846 3.133547 2.075064 23 C 6.355076 6.266218 4.709232 3.305595 2.436708 24 H 6.619189 6.376447 4.921661 3.209902 2.732292 25 H 7.209918 7.268770 5.646876 4.186894 3.385373 26 H 6.496698 6.207794 4.809006 3.828383 2.704381 27 H 5.263858 5.699016 3.950817 2.310306 2.082426 28 Br 4.664207 5.326662 4.839321 4.285424 5.615826 21 22 23 24 25 21 C 0.000000 22 H 1.116994 0.000000 23 C 1.541601 2.152960 0.000000 24 H 2.181706 3.075544 1.097977 0.000000 25 H 2.207351 2.476531 1.099891 1.780249 0.000000 26 H 2.178150 2.524229 1.097991 1.771124 1.781038 27 H 1.118311 1.762939 2.153031 2.509563 2.493465 28 Br 6.243999 6.873541 7.366264 7.094464 8.023645 26 27 28 26 H 0.000000 27 H 3.074694 0.000000 28 Br 8.064681 5.691819 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 -0.681760 1.453145 0.029480 2 6 0 -0.305191 -0.015225 -0.220517 3 6 0 0.706944 -0.670294 0.571373 4 1 0 0.614530 -0.533443 1.651681 5 1 0 0.815248 -1.730394 0.325360 6 1 0 -0.227950 -0.223794 -1.287277 7 6 0 -2.106863 1.758553 -0.488642 8 1 0 -2.443603 0.918681 -1.099149 9 1 0 -2.816568 1.816864 0.343040 10 1 0 -2.147551 2.703994 -1.040821 11 6 0 -0.561047 1.839351 1.514391 12 1 0 -1.194239 2.707399 1.729140 13 1 0 -0.893595 1.023669 2.166207 14 1 0 0.465885 2.102671 1.791499 15 6 0 0.352082 2.257657 -0.808187 16 1 0 0.032777 2.330670 -1.854644 17 1 0 0.428494 3.278090 -0.411392 18 1 0 1.347395 1.799647 -0.774780 19 1 0 1.804345 -0.158632 0.226914 20 8 0 3.041451 0.376505 -0.221438 21 6 0 3.863750 -0.658699 -0.606002 22 1 0 4.323054 -0.482787 -1.608883 23 6 0 5.019035 -0.912610 0.382623 24 1 0 4.623793 -1.180673 1.371298 25 1 0 5.684280 -1.721998 0.047809 26 1 0 5.619534 -0.001262 0.502753 27 1 0 3.314916 -1.626012 -0.723079 28 35 0 -2.325830 -1.267028 -0.052322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1495324 0.3758880 0.3101728 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 814.1349063757 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.45D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999901 -0.014031 0.001222 -0.000209 Ang= -1.61 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12842283. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 7.02D-15 for 1512 206. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2063 1939. Error on total polarization charges = 0.01196 SCF Done: E(RB3LYP) = -2962.68539090 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 0.19722842D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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= 2.91D+02 1.41D+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= 3.28D+01 1.24D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 6.64D-01 1.04D-01. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.63D-03 4.02D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.66D-06 1.53D-04. 43 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 1.07D-09 2.58D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 6.19D-13 9.87D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 4.41D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 467 with 87 vectors. Isotropic polarizability for W= 0.000000 178.66 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. 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 -0.000319290 0.000880342 0.002893865 2 6 0.002906562 -0.001829882 -0.000951795 3 6 -0.000992101 -0.001904980 0.000647010 4 1 -0.000316023 0.000818204 0.000287385 5 1 0.000399632 -0.000529699 0.000136449 6 1 -0.001853627 0.003686529 0.001129404 7 6 -0.000333828 0.001498792 -0.000752663 8 1 -0.007677968 -0.005364192 -0.007784846 9 1 -0.000540038 0.000217694 -0.000310433 10 1 0.000326248 -0.000129135 -0.000226450 11 6 0.002287809 0.001182685 -0.001401660 12 1 0.000519874 -0.001802571 -0.000769430 13 1 -0.001051814 0.000888189 -0.000982442 14 1 0.001018528 0.000780006 0.002123645 15 6 0.000215804 -0.002680706 -0.001729312 16 1 0.000394991 -0.000454468 0.001485419 17 1 -0.001537849 0.000080454 -0.000345013 18 1 0.000111173 -0.000145667 -0.001015428 19 1 0.000047349 -0.001264109 -0.000490743 20 8 0.001690052 0.001335678 -0.000507873 21 6 -0.000731641 -0.000209131 0.000053093 22 1 -0.000056061 -0.000072709 -0.000024905 23 6 -0.000098581 -0.000101849 0.000068491 24 1 -0.000026517 0.000044096 -0.000042441 25 1 0.000014399 -0.000024970 0.000038474 26 1 0.000080850 0.000076485 0.000110610 27 1 -0.000025677 0.000086640 -0.000052075 28 35 0.005547745 0.004938272 0.008413663 ------------------------------------------------------------------- Cartesian Forces: Max 0.008413663 RMS 0.002098428 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011201210 RMS 0.001311940 Search for a saddle point. Step number 11 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06265 0.00017 0.00046 0.00192 0.00233 Eigenvalues --- 0.00279 0.00337 0.00720 0.01067 0.01992 Eigenvalues --- 0.02398 0.02853 0.03804 0.04137 0.04461 Eigenvalues --- 0.04505 0.04596 0.04691 0.04717 0.04803 Eigenvalues --- 0.04862 0.05101 0.05291 0.05358 0.05733 Eigenvalues --- 0.06208 0.06281 0.06752 0.07194 0.08045 Eigenvalues --- 0.08283 0.08865 0.09977 0.10582 0.12047 Eigenvalues --- 0.12120 0.12230 0.12269 0.12517 0.12825 Eigenvalues --- 0.13056 0.13091 0.14131 0.14971 0.15543 Eigenvalues --- 0.16079 0.16408 0.17582 0.18411 0.18856 Eigenvalues --- 0.21440 0.23770 0.25263 0.26243 0.26539 Eigenvalues --- 0.27415 0.27991 0.28017 0.28610 0.32141 Eigenvalues --- 0.33074 0.33143 0.33299 0.33492 0.33628 Eigenvalues --- 0.33749 0.33787 0.33978 0.34150 0.34218 Eigenvalues --- 0.34258 0.34565 0.34979 0.35193 0.36512 Eigenvalues --- 0.39899 0.41899 0.83309 Eigenvectors required to have negative eigenvalues: R20 R9 A22 R5 D38 1 -0.70381 0.37352 0.25920 -0.19436 0.18275 D34 D3 D43 D5 D45 1 -0.17327 0.13025 0.12955 0.12495 0.12048 RFO step: Lambda0=1.500550696D-05 Lambda=-8.71316512D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.07947771 RMS(Int)= 0.00564947 Iteration 2 RMS(Cart)= 0.00658763 RMS(Int)= 0.00014296 Iteration 3 RMS(Cart)= 0.00002554 RMS(Int)= 0.00014273 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90331 0.00052 0.00000 -0.00521 -0.00521 2.89810 R2 2.92306 0.00298 0.00000 0.00443 0.00443 2.92749 R3 2.90839 0.00305 0.00000 0.00201 0.00201 2.91040 R4 2.93836 0.00351 0.00000 0.00683 0.00683 2.94519 R5 2.72581 0.00029 0.00000 0.00109 0.00109 2.72689 R6 2.05923 -0.00007 0.00000 0.00002 0.00002 2.05925 R7 2.06520 0.00012 0.00000 0.00129 0.00129 2.06649 R8 2.06669 0.00006 0.00000 0.00030 0.00030 2.06700 R9 2.37891 0.00046 0.00000 0.00242 0.00242 2.38133 R10 2.06274 0.00160 0.00000 -0.00020 -0.00020 2.06254 R11 2.06904 0.00020 0.00000 -0.00032 -0.00032 2.06872 R12 2.07045 0.00005 0.00000 0.00029 0.00029 2.07074 R13 4.58509 0.01120 0.00000 0.26282 0.26282 4.84791 R14 2.07057 0.00004 0.00000 0.00039 0.00039 2.07096 R15 2.07077 -0.00014 0.00000 0.00033 0.00033 2.07110 R16 2.07071 -0.00001 0.00000 -0.00016 -0.00016 2.07055 R17 2.07212 0.00000 0.00000 0.00046 0.00046 2.07259 R18 2.07403 -0.00003 0.00000 0.00016 0.00016 2.07419 R19 2.07142 -0.00043 0.00000 -0.00082 -0.00082 2.07060 R20 2.68436 -0.00088 0.00000 -0.00873 -0.00874 2.67562 R21 2.60187 0.00001 0.00000 0.00117 0.00117 2.60304 R22 2.11081 0.00008 0.00000 -0.00042 -0.00042 2.11040 R23 2.91320 0.00001 0.00000 0.00007 0.00007 2.91327 R24 2.11330 0.00002 0.00000 -0.00041 -0.00041 2.11289 R25 2.07488 0.00003 0.00000 -0.00004 -0.00004 2.07483 R26 2.07849 0.00004 0.00000 0.00003 0.00003 2.07852 R27 2.07490 -0.00010 0.00000 -0.00048 -0.00048 2.07442 A1 1.93908 0.00035 0.00000 0.01233 0.01235 1.95143 A2 1.95800 -0.00050 0.00000 -0.00473 -0.00474 1.95326 A3 1.81715 0.00020 0.00000 0.00323 0.00325 1.82041 A4 1.92399 0.00041 0.00000 -0.00024 -0.00027 1.92372 A5 1.90706 -0.00074 0.00000 -0.00943 -0.00945 1.89761 A6 1.91536 0.00024 0.00000 -0.00140 -0.00142 1.91394 A7 2.11378 0.00035 0.00000 -0.00428 -0.00431 2.10948 A8 1.93863 -0.00035 0.00000 0.00375 0.00373 1.94236 A9 1.98316 0.00055 0.00000 0.00968 0.00967 1.99283 A10 2.01140 -0.00058 0.00000 -0.00915 -0.00884 2.00257 A11 1.96731 -0.00042 0.00000 -0.00134 -0.00209 1.96521 A12 1.85134 0.00227 0.00000 0.02825 0.02810 1.87945 A13 1.93063 0.00010 0.00000 -0.00336 -0.00317 1.92746 A14 1.86848 -0.00115 0.00000 -0.02692 -0.02673 1.84175 A15 1.81945 -0.00011 0.00000 0.01509 0.01492 1.83437 A16 1.89615 0.00040 0.00000 0.02062 0.02056 1.91671 A17 1.93186 0.00012 0.00000 0.00364 0.00351 1.93537 A18 1.95347 -0.00011 0.00000 -0.00972 -0.00965 1.94382 A19 1.83989 0.00023 0.00000 0.00437 0.00420 1.84409 A20 1.95047 -0.00045 0.00000 -0.01636 -0.01630 1.93417 A21 1.88893 -0.00017 0.00000 -0.00184 -0.00184 1.88709 A22 2.02288 -0.00048 0.00000 -0.10720 -0.10720 1.91568 A23 1.92045 0.00022 0.00000 0.00045 0.00046 1.92091 A24 1.94261 -0.00001 0.00000 -0.00700 -0.00701 1.93560 A25 1.95821 -0.00004 0.00000 -0.00253 -0.00254 1.95567 A26 1.87314 0.00003 0.00000 0.00521 0.00521 1.87835 A27 1.87721 0.00005 0.00000 0.00336 0.00336 1.88057 A28 1.88900 -0.00024 0.00000 0.00121 0.00118 1.89018 A29 1.93367 -0.00010 0.00000 -0.00261 -0.00261 1.93106 A30 1.90983 0.00016 0.00000 -0.00336 -0.00336 1.90647 A31 1.95101 0.00072 0.00000 0.00360 0.00360 1.95461 A32 1.87905 -0.00012 0.00000 -0.00028 -0.00029 1.87876 A33 1.89792 -0.00057 0.00000 -0.00058 -0.00057 1.89734 A34 1.89046 -0.00012 0.00000 0.00323 0.00323 1.89369 A35 1.90185 -0.00063 0.00000 -0.00877 -0.00877 1.89308 A36 1.95837 -0.00012 0.00000 -0.00007 -0.00007 1.95830 A37 1.97391 0.00037 0.00000 -0.00072 -0.00072 1.97319 A38 1.96761 -0.00019 0.00000 -0.00079 -0.00079 1.96682 A39 1.86875 0.00001 0.00000 0.00187 0.00187 1.87062 A40 1.81732 0.00006 0.00000 0.00046 0.00046 1.81777 A41 1.86759 -0.00014 0.00000 -0.00055 -0.00055 1.86704 A42 1.92613 -0.00011 0.00000 -0.00137 -0.00137 1.92476 A43 1.95978 0.00001 0.00000 -0.00030 -0.00030 1.95948 A44 1.92124 0.00019 0.00000 0.00246 0.00246 1.92370 A45 1.88827 0.00004 0.00000 0.00027 0.00027 1.88854 A46 1.87653 -0.00005 0.00000 -0.00058 -0.00058 1.87596 A47 1.88947 -0.00008 0.00000 -0.00053 -0.00053 1.88894 A48 3.18602 -0.00099 0.00000 -0.03119 -0.03099 3.15503 A49 3.16838 -0.00277 0.00000 -0.06086 -0.06070 3.10768 D1 -2.73617 -0.00079 0.00000 -0.04682 -0.04680 -2.78297 D2 1.15167 -0.00167 0.00000 -0.06285 -0.06282 1.08885 D3 -0.57369 -0.00036 0.00000 -0.04137 -0.04138 -0.61507 D4 -2.96903 -0.00125 0.00000 -0.05741 -0.05740 -3.02644 D5 1.49627 -0.00021 0.00000 -0.04352 -0.04354 1.45273 D6 -0.89907 -0.00109 0.00000 -0.05955 -0.05957 -0.95863 D7 -0.20301 -0.00081 0.00000 -0.03886 -0.03889 -0.24189 D8 1.80930 -0.00023 0.00000 -0.01969 -0.01963 1.78967 D9 -2.36508 -0.00044 0.00000 -0.02612 -0.02609 -2.39117 D10 -2.38473 -0.00071 0.00000 -0.04145 -0.04150 -2.42624 D11 -0.37242 -0.00014 0.00000 -0.02229 -0.02225 -0.39468 D12 1.73638 -0.00035 0.00000 -0.02872 -0.02871 1.70767 D13 1.79221 -0.00080 0.00000 -0.03357 -0.03364 1.75858 D14 -2.47867 -0.00022 0.00000 -0.01440 -0.01438 -2.49305 D15 -0.36986 -0.00043 0.00000 -0.02083 -0.02084 -0.39070 D16 -2.74184 -0.00142 0.00000 -0.07705 -0.07705 -2.81888 D17 -0.66768 -0.00125 0.00000 -0.07469 -0.07469 -0.74237 D18 1.45208 -0.00160 0.00000 -0.07995 -0.07993 1.37214 D19 -0.57096 -0.00102 0.00000 -0.06463 -0.06463 -0.63558 D20 1.50320 -0.00085 0.00000 -0.06227 -0.06227 1.44092 D21 -2.66023 -0.00120 0.00000 -0.06752 -0.06751 -2.72774 D22 1.53030 -0.00152 0.00000 -0.07737 -0.07738 1.45292 D23 -2.67873 -0.00136 0.00000 -0.07501 -0.07503 -2.75376 D24 -0.55897 -0.00170 0.00000 -0.08026 -0.08027 -0.63924 D25 1.45268 -0.00075 0.00000 -0.04590 -0.04590 1.40678 D26 -2.76132 -0.00086 0.00000 -0.04992 -0.04992 -2.81124 D27 -0.66717 -0.00044 0.00000 -0.04582 -0.04582 -0.71299 D28 -0.62008 -0.00091 0.00000 -0.05744 -0.05744 -0.67752 D29 1.44911 -0.00102 0.00000 -0.06147 -0.06145 1.38765 D30 -2.73993 -0.00060 0.00000 -0.05736 -0.05735 -2.79728 D31 -2.73158 -0.00110 0.00000 -0.05034 -0.05036 -2.78194 D32 -0.66239 -0.00121 0.00000 -0.05437 -0.05437 -0.71677 D33 1.43176 -0.00079 0.00000 -0.05026 -0.05027 1.38148 D34 0.83175 0.00115 0.00000 0.04475 0.04476 0.87651 D35 3.07061 0.00038 0.00000 0.03042 0.03047 3.10107 D36 -1.23212 0.00136 0.00000 0.06417 0.06409 -1.16803 D37 -3.07332 0.00170 0.00000 0.05867 0.05870 -3.01462 D38 -0.83447 0.00093 0.00000 0.04434 0.04441 -0.79006 D39 1.14599 0.00191 0.00000 0.07810 0.07803 1.22402 D40 -2.17930 0.00048 0.00000 0.03920 0.03821 -2.14109 D41 1.93661 0.00060 0.00000 0.05396 0.05408 1.99069 D42 -0.11082 0.00153 0.00000 0.07138 0.07224 -0.03858 D43 0.93413 -0.00079 0.00000 0.01698 0.01707 0.95120 D44 -1.13707 -0.00126 0.00000 0.00011 0.00006 -1.13702 D45 3.09799 -0.00095 0.00000 0.00818 0.00815 3.10614 D46 2.29178 0.00002 0.00000 0.01564 0.01564 2.30742 D47 -1.87515 0.00021 0.00000 0.01751 0.01751 -1.85764 D48 0.24653 0.00015 0.00000 0.01563 0.01563 0.26217 D49 1.06291 -0.00007 0.00000 -0.00202 -0.00202 1.06089 D50 -3.11204 -0.00009 0.00000 -0.00283 -0.00283 -3.11486 D51 -1.00566 -0.00005 0.00000 -0.00199 -0.00199 -1.00765 D52 -3.05415 0.00003 0.00000 -0.00123 -0.00123 -3.05538 D53 -0.94590 0.00000 0.00000 -0.00204 -0.00204 -0.94794 D54 1.16047 0.00005 0.00000 -0.00120 -0.00120 1.15926 D55 -1.11415 0.00003 0.00000 -0.00012 -0.00012 -1.11427 D56 0.99409 0.00001 0.00000 -0.00093 -0.00093 0.99316 D57 3.10047 0.00005 0.00000 -0.00010 -0.00010 3.10037 Item Value Threshold Converged? Maximum Force 0.011201 0.000450 NO RMS Force 0.001312 0.000300 NO Maximum Displacement 0.318726 0.001800 NO RMS Displacement 0.081586 0.001200 NO Predicted change in Energy=-4.771005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006419 0.117527 0.011006 2 6 0 0.199676 0.205222 1.529860 3 6 0 1.501288 0.013987 2.122748 4 1 0 2.300946 0.608984 1.672906 5 1 0 1.491992 0.145518 3.208580 6 1 0 -0.610495 -0.293516 2.061229 7 6 0 -1.288905 0.833491 -0.446634 8 1 0 -1.922306 1.040764 0.417719 9 1 0 -1.060757 1.809590 -0.886619 10 1 0 -1.830129 0.241280 -1.193038 11 6 0 1.221019 0.672916 -0.755974 12 1 0 0.939435 0.903602 -1.789658 13 1 0 1.583504 1.599405 -0.296202 14 1 0 2.050050 -0.042798 -0.787413 15 6 0 -0.138919 -1.408342 -0.271136 16 1 0 -1.159573 -1.746144 -0.054229 17 1 0 0.055980 -1.599633 -1.334235 18 1 0 0.562371 -2.004196 0.323620 19 1 0 1.832057 -1.188236 1.940488 20 8 0 2.245566 -2.530668 1.762738 21 6 0 2.494464 -3.078238 3.001945 22 1 0 2.013637 -4.078588 3.125586 23 6 0 3.997975 -3.256721 3.292190 24 1 0 4.507718 -2.284500 3.270933 25 1 0 4.181098 -3.719362 4.273118 26 1 0 4.460515 -3.888519 2.522834 27 1 0 2.071259 -2.466492 3.836687 28 35 0 -0.590877 2.354324 2.173609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533609 0.000000 3 C 2.589364 1.443011 0.000000 4 H 2.875464 2.144486 1.093541 0.000000 5 H 3.525931 2.119374 1.093809 1.796524 0.000000 6 H 2.180127 1.089710 2.134940 3.072749 2.435080 7 C 1.549162 2.552866 3.880527 4.174911 4.644059 8 H 2.176640 2.537281 3.960099 4.426938 4.499755 9 H 2.192641 3.162604 4.341031 4.392456 5.104539 10 H 2.199533 3.396407 4.705787 5.041291 5.515423 11 C 1.540120 2.546943 2.966441 2.658907 4.008648 12 H 2.175046 3.471913 4.051421 3.732273 5.085508 13 H 2.185758 2.682020 2.893376 2.317983 3.795479 14 H 2.199910 2.975761 2.961992 2.557526 4.039164 15 C 1.558526 2.441685 3.231714 3.715083 4.145211 16 H 2.199332 2.857398 3.862314 4.528224 4.610326 17 H 2.181919 3.388391 4.079634 4.354395 5.073938 18 H 2.215518 2.543244 2.862077 3.416420 3.715973 19 H 2.959876 2.185179 1.260145 1.876554 1.871523 20 O 3.885264 3.424178 2.675599 3.141425 3.133736 21 C 5.034779 4.267809 3.364706 3.924207 3.382344 22 H 5.597939 4.918112 4.244687 4.915909 4.257003 23 C 6.171243 5.433041 4.277684 4.521689 4.226366 24 H 6.054631 5.271554 3.954744 3.974391 3.873432 25 H 7.093325 6.227322 5.073793 5.388010 4.827197 26 H 6.495896 5.991616 4.913925 5.060993 5.055278 27 H 5.057326 3.995288 3.068425 3.767394 2.748211 28 Br 3.168103 2.378661 3.139573 3.414609 3.207543 6 7 8 9 10 6 H 0.000000 7 C 2.831919 0.000000 8 H 2.490437 1.091451 0.000000 9 H 3.649055 1.094719 1.742028 0.000000 10 H 3.516215 1.095790 1.800614 1.773534 0.000000 11 C 3.496436 2.534008 3.375404 2.552567 3.112368 12 H 4.320267 2.602716 3.616751 2.374250 2.909486 13 H 3.735541 2.976574 3.621114 2.717515 3.781760 14 H 3.905908 3.468809 4.290229 3.621920 3.911652 15 C 2.627765 2.525685 3.106945 3.403483 2.536010 16 H 2.624267 2.612513 2.927687 3.653202 2.386709 17 H 3.698555 2.918329 3.735593 3.615282 2.639375 18 H 2.705794 3.474620 3.931190 4.317892 3.614757 19 H 2.604066 4.418838 4.624121 5.034666 5.027335 20 O 3.640196 5.356433 5.651137 6.065370 5.747312 21 C 4.275558 6.442686 6.569037 7.186891 6.878894 22 H 4.727123 6.913470 7.002282 7.760177 7.217085 23 C 5.615500 7.658965 7.860069 8.289797 8.143714 24 H 5.623478 7.559300 7.780965 8.065652 8.153214 25 H 6.291918 8.539641 8.647221 9.201590 9.038827 26 H 6.233159 8.010678 8.334851 8.635813 8.392565 27 H 3.881479 6.366116 6.319710 7.099579 6.917440 28 Br 2.650296 3.108996 2.565403 3.143648 4.163534 11 12 13 14 15 11 C 0.000000 12 H 1.095905 0.000000 13 H 1.095977 1.769004 0.000000 14 H 1.095686 1.770207 1.776453 0.000000 15 C 2.533009 2.968811 3.466109 2.631128 0.000000 16 H 3.465763 3.799829 4.333096 3.706835 1.096765 17 H 2.618431 2.693341 3.693871 2.588255 1.097614 18 H 2.960789 3.614334 3.796424 2.700864 1.095712 19 H 3.332890 4.368815 3.582667 2.966646 2.970601 20 O 4.201971 5.110744 4.662088 3.568052 3.328968 21 C 5.460291 6.421263 5.795513 4.875514 4.520654 22 H 6.186400 7.080661 6.643287 5.621432 4.827156 23 C 6.288177 7.244869 6.502937 5.546789 5.764346 24 H 5.980358 6.964641 6.029942 5.247431 5.908057 25 H 7.303831 8.284771 7.477664 6.608136 6.682335 26 H 6.484721 7.345748 6.807457 5.617619 5.925567 27 H 5.627728 6.655397 5.818092 5.220827 4.783176 28 Br 3.833087 4.489314 3.376064 4.635552 4.509845 16 17 18 19 20 16 H 0.000000 17 H 1.771285 0.000000 18 H 1.781699 1.780053 0.000000 19 H 3.638682 3.748000 2.211821 0.000000 20 O 3.938504 3.905426 2.276264 1.415878 0.000000 21 C 4.946378 5.189888 3.472747 2.266624 1.377467 22 H 5.061698 5.465130 3.776280 3.129149 2.075380 23 C 6.330929 6.299927 4.710053 3.285869 2.436661 24 H 6.592778 6.441630 4.932645 3.182930 2.729942 25 H 7.151384 7.276831 5.624545 4.167225 3.385452 26 H 6.543425 6.286169 4.856207 3.813063 2.706937 27 H 5.108464 5.617048 3.851246 2.299289 2.082250 28 Br 4.701118 5.325145 4.873309 4.298219 5.663689 21 22 23 24 25 21 C 0.000000 22 H 1.116773 0.000000 23 C 1.541637 2.154257 0.000000 24 H 2.180727 3.075764 1.097954 0.000000 25 H 2.207183 2.478661 1.099905 1.780417 0.000000 26 H 2.179784 2.527182 1.097734 1.770525 1.780501 27 H 1.118092 1.762907 2.152481 2.507894 2.492303 28 Br 6.302238 7.005149 7.334345 6.979863 8.004333 26 27 28 26 H 0.000000 27 H 3.075210 0.000000 28 Br 8.038135 5.752657 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 -0.676213 1.438352 0.036611 2 6 0 -0.322068 -0.018559 -0.285798 3 6 0 0.711455 -0.708833 0.447436 4 1 0 0.621624 -0.644346 1.535371 5 1 0 0.824247 -1.750879 0.134647 6 1 0 -0.297268 -0.190954 -1.361499 7 6 0 -2.090016 1.813433 -0.473663 8 1 0 -2.447467 1.050540 -1.167558 9 1 0 -2.811597 1.825544 0.349491 10 1 0 -2.094856 2.802304 -0.945749 11 6 0 -0.556518 1.739290 1.542293 12 1 0 -1.113195 2.650495 1.788919 13 1 0 -0.977020 0.921843 2.139055 14 1 0 0.484154 1.890000 1.850218 15 6 0 0.377829 2.274030 -0.750561 16 1 0 0.088962 2.366646 -1.804540 17 1 0 0.425291 3.286109 -0.328424 18 1 0 1.377327 1.828139 -0.697935 19 1 0 1.810994 -0.160941 0.166732 20 8 0 3.069897 0.419895 -0.120497 21 6 0 3.897859 -0.559595 -0.622985 22 1 0 4.425906 -0.230884 -1.550507 23 6 0 4.977971 -1.010371 0.380412 24 1 0 4.509803 -1.427592 1.281660 25 1 0 5.648121 -1.772832 -0.043076 26 1 0 5.587631 -0.152489 0.692460 27 1 0 3.340304 -1.476705 -0.936310 28 35 0 -2.339541 -1.256561 -0.050898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1582706 0.3751106 0.3095594 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 814.0149603500 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.45D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999865 -0.016235 0.001012 0.002312 Ang= -1.88 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= 12644427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1474 171. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2046 1924. Error on total polarization charges = 0.01188 SCF Done: E(RB3LYP) = -2962.69015061 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 0.19724550D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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= 2.95D+02 1.43D+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= 3.39D+01 1.12D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 7.37D-01 1.06D-01. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.92D-03 4.66D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.89D-06 1.78D-04. 43 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 1.20D-09 2.57D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 6.88D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 4.87D-16 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 467 with 87 vectors. Isotropic polarizability for W= 0.000000 179.14 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. 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 -0.000408924 -0.000153864 0.001294359 2 6 0.001966753 -0.001299251 -0.001087300 3 6 -0.001024273 -0.001400591 0.000786637 4 1 -0.000279051 0.000504611 0.000241424 5 1 0.000449317 -0.000407933 0.000102352 6 1 -0.001184452 0.002883706 0.000932638 7 6 0.000629603 0.001432791 -0.000379813 8 1 -0.005264570 -0.004406714 -0.004435573 9 1 -0.000200962 0.000202516 0.000011555 10 1 0.000254720 0.000099686 -0.000337008 11 6 0.000998350 0.000393847 -0.000593804 12 1 0.000465227 -0.001527930 -0.000465635 13 1 -0.001025590 0.000792249 -0.000819168 14 1 0.000596809 0.000655856 0.001503069 15 6 -0.000044324 -0.001005977 -0.001103691 16 1 0.000354033 -0.000304260 0.001156786 17 1 -0.001270926 0.000104727 -0.000207085 18 1 0.000355003 0.000010416 -0.000809297 19 1 0.000530274 -0.000430575 -0.000728324 20 8 0.001039409 0.000822281 -0.000185603 21 6 -0.000617152 -0.000193026 0.000166370 22 1 -0.000000579 -0.000043349 -0.000082151 23 6 -0.000116260 0.000035389 0.000166467 24 1 0.000038407 -0.000073813 0.000050850 25 1 0.000012514 0.000011153 0.000029343 26 1 -0.000037634 -0.000033970 -0.000105587 27 1 0.000006156 0.000075584 0.000005363 28 35 0.003778120 0.003256440 0.004892828 ------------------------------------------------------------------- Cartesian Forces: Max 0.005264570 RMS 0.001385748 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006974707 RMS 0.000817041 Search for a saddle point. Step number 12 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06097 -0.00255 0.00036 0.00172 0.00265 Eigenvalues --- 0.00295 0.00319 0.00677 0.00995 0.01921 Eigenvalues --- 0.02246 0.03033 0.03872 0.04191 0.04440 Eigenvalues --- 0.04534 0.04576 0.04662 0.04712 0.04796 Eigenvalues --- 0.04844 0.05079 0.05306 0.05404 0.05616 Eigenvalues --- 0.06245 0.06400 0.06736 0.07296 0.08188 Eigenvalues --- 0.08432 0.08918 0.09943 0.10594 0.12087 Eigenvalues --- 0.12198 0.12223 0.12249 0.12472 0.12765 Eigenvalues --- 0.13004 0.13087 0.13890 0.14830 0.15484 Eigenvalues --- 0.16103 0.16343 0.17796 0.18359 0.18814 Eigenvalues --- 0.21941 0.23439 0.26203 0.26281 0.26482 Eigenvalues --- 0.27466 0.27844 0.27913 0.28218 0.31910 Eigenvalues --- 0.33067 0.33200 0.33286 0.33516 0.33629 Eigenvalues --- 0.33724 0.33763 0.34041 0.34131 0.34234 Eigenvalues --- 0.34301 0.34538 0.34835 0.35198 0.36825 Eigenvalues --- 0.40383 0.41803 0.82802 Eigenvectors required to have negative eigenvalues: R20 R9 A22 R5 D34 1 0.70871 -0.37938 -0.23762 0.19399 0.18263 D38 D43 D3 D45 D5 1 -0.17273 -0.13743 -0.12902 -0.12561 -0.12360 RFO step: Lambda0=2.288156983D-06 Lambda=-6.02555689D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.13456567 RMS(Int)= 0.01751261 Iteration 2 RMS(Cart)= 0.06215622 RMS(Int)= 0.00146237 Iteration 3 RMS(Cart)= 0.00279085 RMS(Int)= 0.00006743 Iteration 4 RMS(Cart)= 0.00000420 RMS(Int)= 0.00006741 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89810 0.00040 0.00000 -0.00659 -0.00659 2.89151 R2 2.92749 0.00102 0.00000 0.00053 0.00053 2.92802 R3 2.91040 0.00111 0.00000 -0.00222 -0.00221 2.90819 R4 2.94519 0.00140 0.00000 0.00145 0.00145 2.94664 R5 2.72689 0.00035 0.00000 -0.00061 -0.00061 2.72629 R6 2.05925 0.00002 0.00000 0.00026 0.00026 2.05952 R7 2.06649 -0.00003 0.00000 0.00120 0.00120 2.06769 R8 2.06700 0.00005 0.00000 0.00021 0.00021 2.06721 R9 2.38133 0.00018 0.00000 0.00602 0.00602 2.38735 R10 2.06254 0.00102 0.00000 0.00103 0.00103 2.06357 R11 2.06872 0.00013 0.00000 -0.00101 -0.00101 2.06771 R12 2.07074 0.00005 0.00000 0.00051 0.00051 2.07126 R13 4.84791 0.00697 0.00000 0.26151 0.26151 5.10942 R14 2.07096 -0.00000 0.00000 0.00030 0.00030 2.07126 R15 2.07110 -0.00001 0.00000 0.00035 0.00035 2.07145 R16 2.07055 -0.00003 0.00000 -0.00115 -0.00115 2.06940 R17 2.07259 -0.00001 0.00000 0.00073 0.00073 2.07332 R18 2.07419 -0.00004 0.00000 0.00004 0.00004 2.07423 R19 2.07060 -0.00022 0.00000 0.00042 0.00042 2.07102 R20 2.67562 -0.00047 0.00000 -0.00890 -0.00891 2.66672 R21 2.60304 0.00015 0.00000 0.00370 0.00370 2.60674 R22 2.11040 0.00003 0.00000 -0.00096 -0.00096 2.10943 R23 2.91327 -0.00006 0.00000 -0.00345 -0.00345 2.90983 R24 2.11289 0.00004 0.00000 -0.00051 -0.00051 2.11238 R25 2.07483 -0.00005 0.00000 -0.00121 -0.00121 2.07363 R26 2.07852 0.00002 0.00000 -0.00031 -0.00031 2.07820 R27 2.07442 0.00008 0.00000 0.00139 0.00139 2.07581 A1 1.95143 0.00008 0.00000 0.00512 0.00513 1.95656 A2 1.95326 -0.00030 0.00000 -0.00436 -0.00436 1.94890 A3 1.82041 0.00028 0.00000 0.00446 0.00447 1.82488 A4 1.92372 0.00022 0.00000 -0.00029 -0.00029 1.92343 A5 1.89761 -0.00041 0.00000 -0.00682 -0.00683 1.89078 A6 1.91394 0.00011 0.00000 0.00194 0.00193 1.91587 A7 2.10948 0.00045 0.00000 0.00801 0.00792 2.11739 A8 1.94236 -0.00012 0.00000 0.00366 0.00355 1.94591 A9 1.99283 0.00008 0.00000 0.00419 0.00409 1.99692 A10 2.00257 -0.00023 0.00000 -0.00069 -0.00043 2.00213 A11 1.96521 -0.00003 0.00000 -0.00564 -0.00588 1.95933 A12 1.87945 0.00100 0.00000 0.02743 0.02741 1.90686 A13 1.92746 -0.00008 0.00000 -0.00171 -0.00178 1.92568 A14 1.84175 -0.00057 0.00000 -0.02416 -0.02414 1.81761 A15 1.83437 -0.00007 0.00000 0.00523 0.00512 1.83949 A16 1.91671 -0.00007 0.00000 0.01371 0.01367 1.93038 A17 1.93537 0.00002 0.00000 0.00469 0.00461 1.93998 A18 1.94382 0.00009 0.00000 -0.00811 -0.00807 1.93575 A19 1.84409 0.00046 0.00000 0.00417 0.00405 1.84815 A20 1.93417 -0.00035 0.00000 -0.01386 -0.01383 1.92034 A21 1.88709 -0.00013 0.00000 -0.00024 -0.00022 1.88687 A22 1.91568 -0.00026 0.00000 -0.11583 -0.11583 1.79985 A23 1.92091 0.00015 0.00000 0.00181 0.00182 1.92272 A24 1.93560 -0.00020 0.00000 -0.00916 -0.00917 1.92643 A25 1.95567 -0.00005 0.00000 -0.00218 -0.00219 1.95348 A26 1.87835 0.00007 0.00000 0.00595 0.00596 1.88431 A27 1.88057 0.00000 0.00000 0.00109 0.00109 1.88167 A28 1.89018 0.00004 0.00000 0.00311 0.00309 1.89327 A29 1.93106 -0.00004 0.00000 -0.00204 -0.00205 1.92902 A30 1.90647 0.00009 0.00000 -0.00227 -0.00228 1.90419 A31 1.95461 0.00027 0.00000 0.00048 0.00048 1.95509 A32 1.87876 -0.00008 0.00000 -0.00065 -0.00066 1.87810 A33 1.89734 -0.00025 0.00000 -0.00103 -0.00103 1.89632 A34 1.89369 -0.00001 0.00000 0.00564 0.00564 1.89933 A35 1.89308 -0.00004 0.00000 -0.01378 -0.01378 1.87930 A36 1.95830 -0.00015 0.00000 -0.00605 -0.00605 1.95226 A37 1.97319 0.00033 0.00000 0.00394 0.00394 1.97713 A38 1.96682 -0.00010 0.00000 -0.00169 -0.00170 1.96512 A39 1.87062 -0.00012 0.00000 0.00035 0.00036 1.87098 A40 1.81777 0.00008 0.00000 0.00170 0.00170 1.81947 A41 1.86704 -0.00005 0.00000 0.00193 0.00192 1.86897 A42 1.92476 0.00013 0.00000 0.00389 0.00389 1.92866 A43 1.95948 0.00002 0.00000 -0.00187 -0.00187 1.95762 A44 1.92370 -0.00014 0.00000 -0.00110 -0.00110 1.92260 A45 1.88854 -0.00007 0.00000 -0.00096 -0.00096 1.88758 A46 1.87596 0.00000 0.00000 -0.00022 -0.00022 1.87574 A47 1.88894 0.00005 0.00000 0.00026 0.00026 1.88920 A48 3.15503 -0.00018 0.00000 -0.01055 -0.01042 3.14462 A49 3.10768 -0.00069 0.00000 -0.03796 -0.03793 3.06975 D1 -2.78297 -0.00070 0.00000 -0.05589 -0.05587 -2.83884 D2 1.08885 -0.00124 0.00000 -0.07796 -0.07796 1.01089 D3 -0.61507 -0.00057 0.00000 -0.05568 -0.05567 -0.67075 D4 -3.02644 -0.00111 0.00000 -0.07776 -0.07777 -3.10420 D5 1.45273 -0.00042 0.00000 -0.05293 -0.05293 1.39980 D6 -0.95863 -0.00096 0.00000 -0.07500 -0.07503 -1.03366 D7 -0.24189 -0.00097 0.00000 -0.05425 -0.05428 -0.29617 D8 1.78967 -0.00044 0.00000 -0.03809 -0.03805 1.75161 D9 -2.39117 -0.00054 0.00000 -0.04066 -0.04065 -2.43183 D10 -2.42624 -0.00081 0.00000 -0.05211 -0.05214 -2.47838 D11 -0.39468 -0.00028 0.00000 -0.03595 -0.03591 -0.43059 D12 1.70767 -0.00038 0.00000 -0.03852 -0.03851 1.66916 D13 1.75858 -0.00083 0.00000 -0.05005 -0.05009 1.70849 D14 -2.49305 -0.00030 0.00000 -0.03389 -0.03387 -2.52692 D15 -0.39070 -0.00039 0.00000 -0.03646 -0.03647 -0.42717 D16 -2.81888 -0.00099 0.00000 -0.06677 -0.06677 -2.88565 D17 -0.74237 -0.00094 0.00000 -0.06398 -0.06399 -0.80637 D18 1.37214 -0.00107 0.00000 -0.06795 -0.06795 1.30420 D19 -0.63558 -0.00094 0.00000 -0.06350 -0.06350 -0.69908 D20 1.44092 -0.00088 0.00000 -0.06072 -0.06072 1.38020 D21 -2.72774 -0.00101 0.00000 -0.06468 -0.06467 -2.79241 D22 1.45292 -0.00123 0.00000 -0.07088 -0.07088 1.38204 D23 -2.75376 -0.00117 0.00000 -0.06810 -0.06811 -2.82186 D24 -0.63924 -0.00130 0.00000 -0.07206 -0.07206 -0.71130 D25 1.40678 -0.00070 0.00000 -0.05568 -0.05569 1.35109 D26 -2.81124 -0.00076 0.00000 -0.05911 -0.05911 -2.87035 D27 -0.71299 -0.00054 0.00000 -0.05326 -0.05326 -0.76625 D28 -0.67752 -0.00075 0.00000 -0.06071 -0.06070 -0.73822 D29 1.38765 -0.00081 0.00000 -0.06413 -0.06413 1.32353 D30 -2.79728 -0.00059 0.00000 -0.05829 -0.05828 -2.85557 D31 -2.78194 -0.00083 0.00000 -0.05732 -0.05732 -2.83926 D32 -0.71677 -0.00090 0.00000 -0.06075 -0.06075 -0.77751 D33 1.38148 -0.00067 0.00000 -0.05490 -0.05490 1.32658 D34 0.87651 0.00065 0.00000 0.03982 0.03986 0.91636 D35 3.10107 0.00032 0.00000 0.03174 0.03175 3.13282 D36 -1.16803 0.00083 0.00000 0.05178 0.05170 -1.11633 D37 -3.01462 0.00114 0.00000 0.06234 0.06240 -2.95222 D38 -0.79006 0.00080 0.00000 0.05426 0.05429 -0.73577 D39 1.22402 0.00131 0.00000 0.07430 0.07425 1.29827 D40 -2.14109 0.00053 0.00000 0.28316 0.28267 -1.85842 D41 1.99069 0.00063 0.00000 0.28497 0.28530 2.27599 D42 -0.03858 0.00112 0.00000 0.30218 0.30234 0.26376 D43 0.95120 -0.00043 0.00000 0.04642 0.04646 0.99766 D44 -1.13702 -0.00067 0.00000 0.03123 0.03119 -1.10583 D45 3.10614 -0.00060 0.00000 0.03617 0.03616 -3.14089 D46 2.30742 -0.00007 0.00000 -0.00126 -0.00125 2.30617 D47 -1.85764 -0.00011 0.00000 -0.00241 -0.00241 -1.86005 D48 0.26217 0.00000 0.00000 0.00182 0.00181 0.26398 D49 1.06089 0.00004 0.00000 0.01078 0.01078 1.07167 D50 -3.11486 0.00006 0.00000 0.01101 0.01101 -3.10386 D51 -1.00765 0.00005 0.00000 0.00931 0.00932 -0.99834 D52 -3.05538 -0.00002 0.00000 0.00595 0.00595 -3.04943 D53 -0.94794 -0.00001 0.00000 0.00617 0.00617 -0.94177 D54 1.15926 -0.00002 0.00000 0.00448 0.00448 1.16375 D55 -1.11427 -0.00001 0.00000 0.00891 0.00891 -1.10537 D56 0.99316 0.00000 0.00000 0.00914 0.00913 1.00229 D57 3.10037 -0.00001 0.00000 0.00745 0.00744 3.10781 Item Value Threshold Converged? Maximum Force 0.006975 0.000450 NO RMS Force 0.000817 0.000300 NO Maximum Displacement 0.740455 0.001800 NO RMS Displacement 0.189789 0.001200 NO Predicted change in Energy=-4.168693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008536 0.116740 0.031702 2 6 0 0.299534 0.239342 1.528886 3 6 0 1.631478 0.054583 2.051518 4 1 0 2.401459 0.662402 1.566851 5 1 0 1.672386 0.184016 3.136981 6 1 0 -0.486972 -0.219903 2.127445 7 6 0 -1.347317 0.760327 -0.353301 8 1 0 -1.967594 0.908920 0.533057 9 1 0 -1.203370 1.753976 -0.788249 10 1 0 -1.880072 0.142077 -1.084937 11 6 0 1.142259 0.717008 -0.818423 12 1 0 0.806267 0.855810 -1.852446 13 1 0 1.437181 1.696483 -0.424434 14 1 0 2.025696 0.070183 -0.837242 15 6 0 -0.086855 -1.418384 -0.224613 16 1 0 -1.054352 -1.806177 0.117888 17 1 0 -0.016500 -1.607472 -1.303547 18 1 0 0.711825 -1.970266 0.283923 19 1 0 2.000059 -1.135400 1.841525 20 8 0 2.504212 -2.435605 1.625456 21 6 0 2.478852 -3.100800 2.833633 22 1 0 2.025629 -4.116548 2.739333 23 6 0 3.874584 -3.281210 3.458462 24 1 0 4.333276 -2.305523 3.662765 25 1 0 3.837218 -3.846323 4.401158 26 1 0 4.534544 -3.816654 2.762478 27 1 0 1.842609 -2.585203 3.594473 28 35 0 -0.409562 2.444256 2.122317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530121 0.000000 3 C 2.591806 1.442689 0.000000 4 H 2.894910 2.144413 1.094174 0.000000 5 H 3.523589 2.115125 1.093919 1.796026 0.000000 6 H 2.179678 1.089849 2.137507 3.071768 2.417673 7 C 1.549441 2.554638 3.892871 4.213062 4.651109 8 H 2.187234 2.565128 3.998616 4.496457 4.533802 9 H 2.195810 3.149914 4.357588 4.442164 5.112943 10 H 2.194166 3.404734 4.709138 5.063025 5.517818 11 C 1.538948 2.539332 2.985749 2.697794 4.026206 12 H 2.175457 3.474222 4.069873 3.778046 5.108410 13 H 2.178227 2.689416 2.977234 2.442206 3.876410 14 H 2.196853 2.933737 2.915576 2.504313 3.991521 15 C 1.559296 2.443791 3.209840 3.705498 4.118608 16 H 2.198811 2.829854 3.796714 4.487316 4.528896 17 H 2.180924 3.396069 4.090810 4.386119 5.077407 18 H 2.216715 2.569491 2.840804 3.381080 3.701831 19 H 2.968077 2.208947 1.263333 1.862434 1.877881 20 O 3.909337 3.467747 2.672869 3.100265 3.136727 21 C 4.930096 4.196229 3.359493 3.971450 3.395942 22 H 5.414855 4.839252 4.245795 4.935010 4.333330 23 C 6.183452 5.375735 4.258936 4.615232 4.118351 24 H 6.144538 5.225022 3.932675 4.115016 3.681655 25 H 7.032554 6.120279 5.059957 5.515732 4.746396 26 H 6.588890 5.992341 4.890780 5.103089 4.933311 27 H 4.832976 3.824367 3.064924 3.869173 2.811912 28 Br 3.156391 2.390946 3.143468 3.374224 3.236161 6 7 8 9 10 6 H 0.000000 7 C 2.802704 0.000000 8 H 2.451236 1.091996 0.000000 9 H 3.593147 1.094184 1.744709 0.000000 10 H 3.520107 1.096062 1.792655 1.773180 0.000000 11 C 3.494329 2.533022 3.396249 2.564798 3.088051 12 H 4.320782 2.625733 3.658927 2.444966 2.883557 13 H 3.726525 2.938515 3.623470 2.666116 3.722446 14 H 3.897053 3.476738 4.304365 3.642036 3.914274 15 C 2.669949 2.520338 3.086679 3.410009 2.528007 16 H 2.622310 2.625793 2.894500 3.676681 2.433987 17 H 3.730738 2.877588 3.675883 3.601879 2.565465 18 H 2.810598 3.478830 3.940947 4.322905 3.612990 19 H 2.665560 4.428992 4.651194 5.052343 5.025091 20 O 3.756129 5.381796 5.690011 6.093007 5.763039 21 C 4.194566 6.301145 6.414155 7.088417 6.698631 22 H 4.676688 6.687680 6.787401 7.571877 6.929316 23 C 5.492392 7.624422 7.761844 8.317047 8.091813 24 H 5.471911 7.602457 7.734900 8.182024 8.193724 25 H 6.084349 8.408657 8.442179 9.148816 8.870850 26 H 6.209307 8.077940 8.341412 8.750042 8.462945 27 H 3.629567 6.078908 6.008228 6.878570 6.572159 28 Br 2.665288 3.137465 2.703787 3.094836 4.212945 11 12 13 14 15 11 C 0.000000 12 H 1.096066 0.000000 13 H 1.096165 1.773133 0.000000 14 H 1.095079 1.770552 1.778092 0.000000 15 C 2.534409 2.935892 3.473472 2.655940 0.000000 16 H 3.473937 3.798723 4.332491 3.730911 1.097151 17 H 2.642211 2.654430 3.715124 2.683754 1.097635 18 H 2.936303 3.543966 3.804334 2.673331 1.095934 19 H 3.352992 4.362967 3.670282 2.937666 2.950291 20 O 4.215024 5.080574 4.734423 3.545819 3.342323 21 C 5.449738 6.357015 5.891859 4.871941 4.332003 22 H 6.066401 6.877181 6.644322 5.506415 4.530746 23 C 6.460889 7.398327 6.767218 5.753546 5.720853 24 H 6.276888 7.269895 6.411600 5.587394 5.952838 25 H 7.438468 8.390726 7.731055 6.786860 6.533835 26 H 6.699592 7.551787 7.081295 5.861723 6.002644 27 H 5.555963 6.525603 5.886325 5.169593 4.435055 28 Br 3.746930 4.449734 3.233506 4.508402 4.531248 16 17 18 19 20 16 H 0.000000 17 H 1.771185 0.000000 18 H 1.781537 1.783855 0.000000 19 H 3.570755 3.765746 2.186932 0.000000 20 O 3.915650 3.952070 2.286679 1.411165 0.000000 21 C 4.640566 5.056983 3.301744 2.253068 1.379427 22 H 4.657904 5.177899 3.515914 3.113511 2.072518 23 C 6.134295 6.373278 4.668974 3.276099 2.439852 24 H 6.468542 6.638681 4.964260 3.182767 2.740990 25 H 6.814401 7.239286 5.499027 4.156438 3.386968 26 H 6.501664 6.490381 4.915848 3.802747 2.705986 27 H 4.591940 5.329432 3.551980 2.280251 2.082576 28 Br 4.743382 5.320484 4.911741 4.324241 5.705260 21 22 23 24 25 21 C 0.000000 22 H 1.116265 0.000000 23 C 1.539814 2.152573 0.000000 24 H 2.181470 3.075349 1.097316 0.000000 25 H 2.204109 2.473163 1.099738 1.779146 0.000000 26 H 2.177929 2.526880 1.098472 1.770464 1.781128 27 H 1.117821 1.763456 2.152173 2.507251 2.493919 28 Br 6.292579 7.025312 7.274624 6.886791 7.924623 26 27 28 26 H 0.000000 27 H 3.074931 0.000000 28 Br 8.003310 5.703944 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 -0.672138 1.427486 0.016431 2 6 0 -0.296036 -0.025428 -0.281657 3 6 0 0.712922 -0.711863 0.487865 4 1 0 0.563125 -0.678982 1.571237 5 1 0 0.857024 -1.743962 0.155204 6 1 0 -0.250661 -0.214177 -1.354078 7 6 0 -2.032470 1.818648 -0.613855 8 1 0 -2.318834 1.101201 -1.385684 9 1 0 -2.834150 1.793948 0.130416 10 1 0 -1.991469 2.828886 -1.037044 11 6 0 -0.685655 1.712010 1.528788 12 1 0 -1.200189 2.658527 1.730582 13 1 0 -1.219332 0.916750 2.062012 14 1 0 0.326577 1.786728 1.939886 15 6 0 0.446438 2.270415 -0.668887 16 1 0 0.279478 2.322973 -1.751986 17 1 0 0.414250 3.295530 -0.277853 18 1 0 1.443896 1.854044 -0.487822 19 1 0 1.828009 -0.144370 0.313096 20 8 0 3.106522 0.441677 0.197595 21 6 0 3.872849 -0.379423 -0.603252 22 1 0 4.407857 0.195483 -1.396534 23 6 0 4.935537 -1.173017 0.179008 24 1 0 4.458334 -1.832284 0.915042 25 1 0 5.560321 -1.792091 -0.481157 26 1 0 5.592512 -0.485597 0.728989 27 1 0 3.258536 -1.122485 -1.168939 28 35 0 -2.334747 -1.254472 -0.058650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1585153 0.3776730 0.3108658 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 814.6291006532 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.45D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999913 -0.012277 0.004593 0.001140 Ang= -1.51 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12681408. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 343. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1450 173. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1650 739. Error on total polarization charges = 0.01177 SCF Done: E(RB3LYP) = -2962.69392508 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 0.19725381D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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= 3.01D+02 1.45D+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= 3.61D+01 1.21D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 7.91D-01 1.11D-01. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 2.15D-03 5.58D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.97D-06 1.98D-04. 42 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 1.25D-09 3.07D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 7.32D-13 1.05D-07. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 5.15D-16 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 466 with 87 vectors. Isotropic polarizability for W= 0.000000 179.56 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. 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 -0.000367841 -0.000539901 0.000541347 2 6 0.001469328 -0.001225615 -0.000871124 3 6 -0.001249075 -0.000538709 0.000856578 4 1 -0.000449053 0.000122564 -0.000156783 5 1 0.000798817 -0.000112328 0.000060378 6 1 -0.000841444 0.002346814 0.000775517 7 6 0.000564721 0.001170962 -0.000351761 8 1 -0.003568593 -0.003800143 -0.002206238 9 1 0.000169280 0.000317506 0.000305213 10 1 0.000203786 0.000283284 -0.000448335 11 6 0.000423796 0.000189689 -0.000374432 12 1 0.000417299 -0.001066946 -0.000273861 13 1 -0.000805603 0.000397173 -0.000779722 14 1 0.000731092 0.000521834 0.000903502 15 6 -0.000196409 -0.000403246 -0.000476170 16 1 0.000398343 -0.000215170 0.000791844 17 1 -0.000939977 0.000023767 -0.000019609 18 1 0.000519098 0.000227411 -0.000860764 19 1 0.000460597 -0.000692353 -0.000653521 20 8 0.000941884 0.001175567 0.000482824 21 6 -0.001796862 -0.000627215 -0.000431843 22 1 0.000092466 0.000112625 0.000317540 23 6 0.000579548 -0.000453289 -0.000420826 24 1 0.000131600 0.000420335 0.000065057 25 1 0.000004092 -0.000010002 -0.000008323 26 1 -0.000203959 0.000135088 0.000223220 27 1 -0.000039863 0.000045685 -0.000006174 28 35 0.002552931 0.002194615 0.003016465 ------------------------------------------------------------------- Cartesian Forces: Max 0.003800143 RMS 0.001016772 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004488027 RMS 0.000655656 Search for a saddle point. Step number 13 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05904 0.00070 0.00092 0.00216 0.00324 Eigenvalues --- 0.00339 0.00359 0.00838 0.00952 0.01910 Eigenvalues --- 0.02258 0.02891 0.03933 0.04213 0.04450 Eigenvalues --- 0.04523 0.04582 0.04641 0.04751 0.04809 Eigenvalues --- 0.04859 0.05115 0.05252 0.05317 0.05573 Eigenvalues --- 0.06266 0.06372 0.06537 0.07607 0.08498 Eigenvalues --- 0.08581 0.08993 0.10132 0.10592 0.12136 Eigenvalues --- 0.12195 0.12241 0.12377 0.12547 0.12917 Eigenvalues --- 0.13025 0.13174 0.14224 0.14793 0.15248 Eigenvalues --- 0.16367 0.16410 0.17542 0.17922 0.18803 Eigenvalues --- 0.21760 0.23290 0.26206 0.26383 0.26897 Eigenvalues --- 0.27532 0.28003 0.28233 0.29849 0.31974 Eigenvalues --- 0.33085 0.33172 0.33256 0.33430 0.33631 Eigenvalues --- 0.33700 0.33812 0.34029 0.34081 0.34125 Eigenvalues --- 0.34458 0.34594 0.34720 0.35214 0.38750 Eigenvalues --- 0.40464 0.41487 0.80060 Eigenvectors required to have negative eigenvalues: R20 R9 R5 D34 A22 1 -0.71945 0.38578 -0.18808 -0.18171 0.17034 D38 D43 D45 D44 D3 1 0.16239 0.16044 0.14538 0.13247 0.11441 RFO step: Lambda0=9.943815987D-06 Lambda=-3.95079157D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.07603648 RMS(Int)= 0.00631463 Iteration 2 RMS(Cart)= 0.00664137 RMS(Int)= 0.00001899 Iteration 3 RMS(Cart)= 0.00003817 RMS(Int)= 0.00001373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89151 0.00025 0.00000 -0.00093 -0.00093 2.89058 R2 2.92802 0.00007 0.00000 -0.00344 -0.00344 2.92458 R3 2.90819 0.00086 0.00000 -0.00044 -0.00044 2.90775 R4 2.94664 0.00047 0.00000 -0.00140 -0.00140 2.94524 R5 2.72629 -0.00048 0.00000 0.00163 0.00163 2.72792 R6 2.05952 0.00005 0.00000 -0.00064 -0.00064 2.05887 R7 2.06769 -0.00018 0.00000 0.00036 0.00036 2.06805 R8 2.06721 0.00008 0.00000 0.00007 0.00007 2.06727 R9 2.38735 0.00002 0.00000 -0.00655 -0.00656 2.38080 R10 2.06357 0.00102 0.00000 0.00185 0.00185 2.06542 R11 2.06771 0.00018 0.00000 -0.00050 -0.00050 2.06721 R12 2.07126 0.00004 0.00000 0.00063 0.00063 2.07188 R13 5.10942 0.00449 0.00000 0.27276 0.27276 5.38217 R14 2.07126 -0.00000 0.00000 0.00051 0.00051 2.07177 R15 2.07145 -0.00014 0.00000 -0.00013 -0.00013 2.07132 R16 2.06940 0.00027 0.00000 0.00043 0.00043 2.06983 R17 2.07332 -0.00003 0.00000 0.00063 0.00063 2.07394 R18 2.07423 -0.00005 0.00000 -0.00023 -0.00023 2.07400 R19 2.07102 -0.00013 0.00000 -0.00058 -0.00058 2.07043 R20 2.66672 -0.00088 0.00000 0.00736 0.00736 2.67407 R21 2.60674 -0.00005 0.00000 -0.00078 -0.00078 2.60596 R22 2.10943 -0.00017 0.00000 -0.00038 -0.00038 2.10905 R23 2.90983 0.00041 0.00000 0.00185 0.00185 2.91167 R24 2.11238 0.00004 0.00000 0.00069 0.00069 2.11307 R25 2.07363 0.00045 0.00000 0.00099 0.00099 2.07462 R26 2.07820 -0.00001 0.00000 0.00011 0.00011 2.07831 R27 2.07581 -0.00033 0.00000 -0.00067 -0.00067 2.07514 A1 1.95656 -0.00047 0.00000 0.00273 0.00274 1.95930 A2 1.94890 -0.00011 0.00000 0.00327 0.00327 1.95217 A3 1.82488 0.00058 0.00000 0.00463 0.00463 1.82951 A4 1.92343 0.00029 0.00000 -0.00566 -0.00567 1.91776 A5 1.89078 0.00004 0.00000 -0.00342 -0.00344 1.88734 A6 1.91587 -0.00034 0.00000 -0.00129 -0.00132 1.91455 A7 2.11739 -0.00037 0.00000 -0.00085 -0.00087 2.11653 A8 1.94591 0.00062 0.00000 0.00387 0.00384 1.94976 A9 1.99692 0.00005 0.00000 0.00460 0.00458 2.00150 A10 2.00213 -0.00043 0.00000 -0.00650 -0.00651 1.99563 A11 1.95933 0.00079 0.00000 0.00327 0.00328 1.96261 A12 1.90686 -0.00025 0.00000 0.00886 0.00885 1.91571 A13 1.92568 -0.00017 0.00000 -0.00326 -0.00329 1.92240 A14 1.81761 0.00012 0.00000 -0.00329 -0.00329 1.81432 A15 1.83949 -0.00010 0.00000 0.00145 0.00141 1.84090 A16 1.93038 -0.00018 0.00000 0.00871 0.00868 1.93906 A17 1.93998 -0.00048 0.00000 0.00105 0.00099 1.94097 A18 1.93575 0.00043 0.00000 -0.00732 -0.00732 1.92843 A19 1.84815 0.00086 0.00000 0.00793 0.00788 1.85603 A20 1.92034 -0.00060 0.00000 -0.01199 -0.01198 1.90837 A21 1.88687 -0.00002 0.00000 0.00199 0.00201 1.88888 A22 1.79985 0.00148 0.00000 -0.11224 -0.11224 1.68761 A23 1.92272 0.00002 0.00000 -0.00214 -0.00214 1.92058 A24 1.92643 0.00000 0.00000 -0.00168 -0.00168 1.92475 A25 1.95348 0.00022 0.00000 0.00117 0.00117 1.95466 A26 1.88431 -0.00004 0.00000 0.00192 0.00192 1.88622 A27 1.88167 -0.00009 0.00000 -0.00077 -0.00077 1.88089 A28 1.89327 -0.00012 0.00000 0.00162 0.00162 1.89489 A29 1.92902 0.00013 0.00000 -0.00050 -0.00050 1.92852 A30 1.90419 0.00007 0.00000 -0.00129 -0.00129 1.90290 A31 1.95509 -0.00013 0.00000 -0.00008 -0.00008 1.95502 A32 1.87810 -0.00008 0.00000 -0.00059 -0.00059 1.87751 A33 1.89632 0.00002 0.00000 -0.00249 -0.00249 1.89382 A34 1.89933 -0.00001 0.00000 0.00503 0.00503 1.90435 A35 1.87930 -0.00026 0.00000 -0.00930 -0.00930 1.87000 A36 1.95226 0.00055 0.00000 0.00361 0.00361 1.95587 A37 1.97713 -0.00095 0.00000 -0.00370 -0.00370 1.97342 A38 1.96512 0.00019 0.00000 0.00009 0.00008 1.96520 A39 1.87098 0.00008 0.00000 0.00054 0.00054 1.87152 A40 1.81947 -0.00011 0.00000 -0.00055 -0.00056 1.81891 A41 1.86897 0.00029 0.00000 0.00019 0.00019 1.86915 A42 1.92866 -0.00009 0.00000 -0.00167 -0.00167 1.92699 A43 1.95762 0.00003 0.00000 0.00154 0.00154 1.95916 A44 1.92260 0.00002 0.00000 -0.00053 -0.00053 1.92206 A45 1.88758 0.00003 0.00000 0.00032 0.00032 1.88790 A46 1.87574 0.00004 0.00000 0.00022 0.00022 1.87596 A47 1.88920 -0.00002 0.00000 0.00011 0.00011 1.88931 A48 3.14462 0.00045 0.00000 0.00999 0.00998 3.15460 A49 3.06975 0.00016 0.00000 -0.00764 -0.00765 3.06210 D1 -2.83884 -0.00058 0.00000 -0.03137 -0.03137 -2.87021 D2 1.01089 -0.00105 0.00000 -0.04375 -0.04375 0.96714 D3 -0.67075 -0.00063 0.00000 -0.03428 -0.03428 -0.70503 D4 -3.10420 -0.00109 0.00000 -0.04666 -0.04666 3.13232 D5 1.39980 -0.00075 0.00000 -0.03140 -0.03139 1.36841 D6 -1.03366 -0.00121 0.00000 -0.04378 -0.04378 -1.07744 D7 -0.29617 -0.00149 0.00000 -0.10357 -0.10358 -0.39975 D8 1.75161 -0.00084 0.00000 -0.08760 -0.08759 1.66402 D9 -2.43183 -0.00090 0.00000 -0.08930 -0.08929 -2.52112 D10 -2.47838 -0.00122 0.00000 -0.10557 -0.10557 -2.58395 D11 -0.43059 -0.00058 0.00000 -0.08960 -0.08958 -0.52017 D12 1.66916 -0.00063 0.00000 -0.09130 -0.09129 1.57787 D13 1.70849 -0.00101 0.00000 -0.09850 -0.09852 1.60996 D14 -2.52692 -0.00036 0.00000 -0.08253 -0.08253 -2.60944 D15 -0.42717 -0.00042 0.00000 -0.08423 -0.08423 -0.51140 D16 -2.88565 -0.00044 0.00000 -0.06745 -0.06745 -2.95310 D17 -0.80637 -0.00048 0.00000 -0.06748 -0.06748 -0.87385 D18 1.30420 -0.00048 0.00000 -0.06579 -0.06579 1.23841 D19 -0.69908 -0.00091 0.00000 -0.06574 -0.06574 -0.76482 D20 1.38020 -0.00095 0.00000 -0.06576 -0.06577 1.31444 D21 -2.79241 -0.00095 0.00000 -0.06408 -0.06408 -2.85650 D22 1.38204 -0.00089 0.00000 -0.07425 -0.07425 1.30779 D23 -2.82186 -0.00093 0.00000 -0.07428 -0.07428 -2.89614 D24 -0.71130 -0.00093 0.00000 -0.07260 -0.07259 -0.78389 D25 1.35109 -0.00070 0.00000 -0.05725 -0.05726 1.29383 D26 -2.87035 -0.00067 0.00000 -0.05906 -0.05906 -2.92941 D27 -0.76625 -0.00072 0.00000 -0.05367 -0.05367 -0.81992 D28 -0.73822 -0.00049 0.00000 -0.06121 -0.06120 -0.79943 D29 1.32353 -0.00046 0.00000 -0.06301 -0.06301 1.26052 D30 -2.85557 -0.00051 0.00000 -0.05762 -0.05762 -2.91319 D31 -2.83926 -0.00067 0.00000 -0.05145 -0.05145 -2.89071 D32 -0.77751 -0.00064 0.00000 -0.05326 -0.05326 -0.83077 D33 1.32658 -0.00069 0.00000 -0.04787 -0.04787 1.27871 D34 0.91636 -0.00024 0.00000 0.00810 0.00809 0.92445 D35 3.13282 -0.00015 0.00000 0.00085 0.00083 3.13365 D36 -1.11633 0.00004 0.00000 0.01019 0.01022 -1.10612 D37 -2.95222 0.00043 0.00000 0.02046 0.02045 -2.93177 D38 -0.73577 0.00053 0.00000 0.01321 0.01319 -0.72257 D39 1.29827 0.00072 0.00000 0.02255 0.02258 1.32085 D40 -1.85842 0.00022 0.00000 0.09112 0.09116 -1.76726 D41 2.27599 0.00063 0.00000 0.09297 0.09298 2.36897 D42 0.26376 0.00081 0.00000 0.09955 0.09950 0.36327 D43 0.99766 -0.00078 0.00000 0.05805 0.05808 1.05574 D44 -1.10583 -0.00062 0.00000 0.04719 0.04714 -1.05869 D45 -3.14089 -0.00077 0.00000 0.04649 0.04650 -3.09439 D46 2.30617 0.00017 0.00000 0.00061 0.00062 2.30678 D47 -1.86005 -0.00001 0.00000 0.00132 0.00131 -1.85874 D48 0.26398 -0.00018 0.00000 -0.00116 -0.00116 0.26281 D49 1.07167 -0.00010 0.00000 -0.00343 -0.00343 1.06824 D50 -3.10386 -0.00011 0.00000 -0.00314 -0.00314 -3.10700 D51 -0.99834 -0.00010 0.00000 -0.00233 -0.00233 -1.00067 D52 -3.04943 0.00003 0.00000 -0.00089 -0.00089 -3.05032 D53 -0.94177 0.00003 0.00000 -0.00060 -0.00060 -0.94237 D54 1.16375 0.00003 0.00000 0.00021 0.00021 1.16396 D55 -1.10537 0.00007 0.00000 -0.00119 -0.00119 -1.10656 D56 1.00229 0.00007 0.00000 -0.00090 -0.00090 1.00139 D57 3.10781 0.00007 0.00000 -0.00009 -0.00009 3.10772 Item Value Threshold Converged? Maximum Force 0.004488 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.268549 0.001800 NO RMS Displacement 0.076661 0.001200 NO Predicted change in Energy=-2.381554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016321 0.117121 0.040337 2 6 0 0.343571 0.250259 1.528609 3 6 0 1.687752 0.061706 2.019998 4 1 0 2.442952 0.669865 1.512606 5 1 0 1.759590 0.198116 3.103034 6 1 0 -0.434615 -0.187266 2.153132 7 6 0 -1.362668 0.724139 -0.313285 8 1 0 -2.010870 0.766810 0.565696 9 1 0 -1.262104 1.752738 -0.671800 10 1 0 -1.852122 0.134118 -1.097113 11 6 0 1.107103 0.745723 -0.844366 12 1 0 0.759587 0.807581 -1.882324 13 1 0 1.336018 1.761276 -0.501331 14 1 0 2.031360 0.158038 -0.835808 15 6 0 -0.048998 -1.418528 -0.217739 16 1 0 -0.971863 -1.839668 0.201107 17 1 0 -0.063782 -1.599151 -1.300186 18 1 0 0.804816 -1.945595 0.222256 19 1 0 2.057523 -1.123358 1.805167 20 8 0 2.573315 -2.424531 1.597085 21 6 0 2.460484 -3.102496 2.792622 22 1 0 2.011035 -4.115334 2.659403 23 6 0 3.811553 -3.293259 3.508347 24 1 0 4.257779 -2.319654 3.749649 25 1 0 3.710992 -3.865324 4.442253 26 1 0 4.514382 -3.825057 2.853302 27 1 0 1.775872 -2.590951 3.513710 28 35 0 -0.339976 2.463336 2.128297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529631 0.000000 3 C 2.591488 1.443551 0.000000 4 H 2.891650 2.140965 1.094364 0.000000 5 H 3.525005 2.118170 1.093954 1.794155 0.000000 6 H 2.181719 1.089509 2.141064 3.070072 2.421852 7 C 1.547621 2.555070 3.897190 4.221323 4.657943 8 H 2.192624 2.595653 4.036331 4.554401 4.580160 9 H 2.194710 3.110857 4.336706 4.435277 5.079060 10 H 2.187502 3.424759 4.717238 5.054238 5.539837 11 C 1.538716 2.541550 3.001602 2.710270 4.038265 12 H 2.173892 3.481112 4.079943 3.791864 5.121059 13 H 2.176753 2.718231 3.060941 2.544096 3.951498 14 H 2.197655 2.906476 2.878016 2.438529 3.948410 15 C 1.558553 2.447180 3.196069 3.683110 4.112428 16 H 2.198039 2.803644 3.741275 4.436074 4.476000 17 H 2.179222 3.404164 4.104867 4.398176 5.093447 18 H 2.215766 2.596359 2.835615 3.345016 3.715639 19 H 2.969834 2.213807 1.259864 1.857363 1.876037 20 O 3.927043 3.482951 2.672910 3.098293 3.131822 21 C 4.890290 4.161732 3.347571 3.983649 3.388458 22 H 5.362095 4.808070 4.238043 4.939618 4.343488 23 C 6.169405 5.338799 4.240459 4.643533 4.069954 24 H 6.138960 5.182519 3.907378 4.151528 3.605305 25 H 6.991946 6.063569 5.038093 5.546052 4.702448 26 H 6.609545 5.979856 4.877618 5.127632 4.882332 27 H 4.742783 3.750279 3.045575 3.883599 2.819187 28 Br 3.160894 2.392608 3.145034 3.367537 3.238752 6 7 8 9 10 6 H 0.000000 7 C 2.788396 0.000000 8 H 2.432035 1.092975 0.000000 9 H 3.525421 1.093921 1.750457 0.000000 10 H 3.560437 1.096393 1.786179 1.774526 0.000000 11 C 3.497479 2.526318 3.422057 2.580116 3.032318 12 H 4.324436 2.640609 3.697282 2.538883 2.809116 13 H 3.738734 2.897226 3.650913 2.603722 3.628614 14 H 3.890248 3.480363 4.321393 3.662905 3.892337 15 C 2.699211 2.515130 3.039476 3.425599 2.536783 16 H 2.613325 2.643942 2.829520 3.708313 2.521123 17 H 3.749179 2.838794 3.587539 3.614693 2.498724 18 H 2.890709 3.480269 3.924689 4.330031 3.622881 19 H 2.684790 4.427052 4.654121 5.042540 5.028897 20 O 3.789747 5.390324 5.680067 6.108015 5.778398 21 C 4.158018 6.237490 6.318523 7.030873 6.648630 22 H 4.654808 6.606000 6.662931 7.499641 6.862451 23 C 5.432655 7.583990 7.684006 8.287201 8.064390 24 H 5.395786 7.573740 7.678527 8.161047 8.175757 25 H 5.996186 8.331886 8.320099 9.080079 8.810695 26 H 6.181936 8.078500 8.300439 8.769602 8.474268 27 H 3.537673 5.957025 5.857027 6.753919 6.469006 28 Br 2.652407 3.167338 2.848124 3.032460 4.256186 11 12 13 14 15 11 C 0.000000 12 H 1.096335 0.000000 13 H 1.096095 1.774528 0.000000 14 H 1.095307 1.770454 1.779255 0.000000 15 C 2.532432 2.894860 3.479921 2.682436 0.000000 16 H 3.478413 3.787681 4.334343 3.753048 1.097484 17 H 2.660296 2.609440 3.726940 2.773622 1.097513 18 H 2.910713 3.465730 3.814007 2.655030 1.095625 19 H 3.378873 4.360132 3.763192 2.935542 2.935422 20 O 4.261568 5.083546 4.843060 3.589198 3.343972 21 C 5.465172 6.327469 5.980872 4.897013 4.265621 22 H 6.059980 6.813846 6.706745 5.520745 4.449094 23 C 6.524839 7.429045 6.910435 5.826853 5.683501 24 H 6.358323 7.330489 6.577348 5.667655 5.924570 25 H 7.482668 8.399232 7.857363 6.845914 6.468373 26 H 6.795169 7.614852 7.250012 5.969923 6.003924 27 H 5.529329 6.457557 5.937669 5.151750 4.316068 28 Br 3.725716 4.476120 3.196371 4.441121 4.545044 16 17 18 19 20 16 H 0.000000 17 H 1.770972 0.000000 18 H 1.779960 1.786705 0.000000 19 H 3.501898 3.790716 2.179669 0.000000 20 O 3.854751 4.003712 2.290659 1.415059 0.000000 21 C 4.482376 5.038159 3.269012 2.248207 1.379013 22 H 4.485482 5.129755 3.478852 3.111881 2.074486 23 C 5.994316 6.403921 4.653499 3.268931 2.437385 24 H 6.338115 6.685496 4.950291 3.170688 2.735316 25 H 6.634737 7.236025 5.471708 4.148079 3.386027 26 H 6.408962 6.570061 4.920941 3.799200 2.703201 27 H 4.368960 5.248008 3.491863 2.269863 2.082562 28 Br 4.757014 5.323024 4.937836 4.326290 5.714954 21 22 23 24 25 21 C 0.000000 22 H 1.116062 0.000000 23 C 1.540791 2.153690 0.000000 24 H 2.181516 3.075869 1.097840 0.000000 25 H 2.206118 2.476068 1.099796 1.779824 0.000000 26 H 2.178135 2.527569 1.098117 1.770741 1.780961 27 H 1.118186 1.763204 2.153430 2.507815 2.496178 28 Br 6.265971 7.006299 7.230361 6.829724 7.862358 26 27 28 26 H 0.000000 27 H 3.075483 0.000000 28 Br 7.977112 5.651726 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 -0.669398 1.429785 0.006218 2 6 0 -0.287357 -0.025591 -0.268912 3 6 0 0.713932 -0.699885 0.522661 4 1 0 0.540179 -0.656172 1.602259 5 1 0 0.867575 -1.736109 0.207432 6 1 0 -0.239554 -0.234745 -1.337088 7 6 0 -1.998402 1.826846 -0.680240 8 1 0 -2.212194 1.174505 -1.530733 9 1 0 -2.844163 1.725003 0.006039 10 1 0 -1.957717 2.867750 -1.022206 11 6 0 -0.750658 1.725326 1.514096 12 1 0 -1.208002 2.707756 1.680286 13 1 0 -1.369747 0.972781 2.015922 14 1 0 0.238494 1.733254 1.984430 15 6 0 0.476826 2.270556 -0.632813 16 1 0 0.388483 2.271889 -1.726735 17 1 0 0.390640 3.310291 -0.292143 18 1 0 1.466994 1.886013 -0.364321 19 1 0 1.829113 -0.133574 0.371269 20 8 0 3.120403 0.438190 0.281564 21 6 0 3.849843 -0.340311 -0.592237 22 1 0 4.387283 0.274528 -1.352977 23 6 0 4.903025 -1.215597 0.113965 24 1 0 4.417662 -1.910972 0.811194 25 1 0 5.500095 -1.804414 -0.597621 26 1 0 5.587050 -0.586075 0.698493 27 1 0 3.205882 -1.025123 -1.197785 28 35 0 -2.325090 -1.261968 -0.060133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1478966 0.3803563 0.3120944 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 814.6263338919 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.46D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.001244 0.002254 0.000421 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= 12979200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 505. Iteration 1 A*A^-1 deviation from orthogonality is 4.59D-15 for 1368 505. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 505. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 536 494. Error on total polarization charges = 0.01183 SCF Done: E(RB3LYP) = -2962.69635717 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 0.19723671D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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= 3.02D+02 1.46D+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= 3.67D+01 1.16D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 8.16D-01 1.11D-01. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 2.19D-03 6.00D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 2.03D-06 2.12D-04. 42 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 1.30D-09 2.95D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 7.72D-13 1.08D-07. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 5.58D-16 3.99D-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 179.65 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. 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 -0.000268196 -0.000259258 0.000295033 2 6 0.001016449 -0.000873616 -0.000581542 3 6 -0.001046540 0.000410738 0.000376516 4 1 -0.000174801 -0.000031617 -0.000167157 5 1 0.000411062 -0.000079986 0.000011520 6 1 -0.000460654 0.001330246 0.000426106 7 6 0.000332908 0.000918541 -0.000334884 8 1 -0.002196854 -0.002977799 -0.001292131 9 1 0.000032179 0.000189295 0.000534482 10 1 0.000234724 0.000444468 -0.000521277 11 6 0.000164316 -0.000084656 -0.000284740 12 1 0.000339096 -0.000654686 -0.000115073 13 1 -0.000514814 0.000139131 -0.000378743 14 1 0.000309646 0.000454199 0.000581385 15 6 -0.000216864 -0.000166412 -0.000155901 16 1 0.000344053 -0.000142294 0.000506058 17 1 -0.000583816 -0.000006113 0.000046731 18 1 0.000168880 0.000027216 -0.000424476 19 1 0.000276240 -0.000663098 -0.000324365 20 8 0.000801741 0.000878615 0.000183765 21 6 -0.000883801 -0.000315978 -0.000057091 22 1 0.000005904 0.000065466 0.000034622 23 6 0.000058092 -0.000163683 -0.000112576 24 1 0.000048639 0.000125579 -0.000018241 25 1 -0.000015239 -0.000012129 -0.000016589 26 1 -0.000132852 0.000033714 0.000153689 27 1 -0.000000747 -0.000014436 -0.000055256 28 35 0.001951249 0.001428556 0.001690138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002977799 RMS 0.000672589 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002919300 RMS 0.000448106 Search for a saddle point. Step number 14 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05954 -0.00468 0.00019 0.00113 0.00309 Eigenvalues --- 0.00357 0.00421 0.00629 0.01125 0.01942 Eigenvalues --- 0.02222 0.02873 0.03954 0.04154 0.04449 Eigenvalues --- 0.04465 0.04537 0.04596 0.04731 0.04738 Eigenvalues --- 0.04869 0.04935 0.05303 0.05353 0.05519 Eigenvalues --- 0.05786 0.06280 0.06501 0.07893 0.08159 Eigenvalues --- 0.08556 0.09001 0.10054 0.10513 0.12029 Eigenvalues --- 0.12116 0.12213 0.12462 0.12513 0.12771 Eigenvalues --- 0.12956 0.13273 0.14191 0.14707 0.15108 Eigenvalues --- 0.16316 0.16442 0.17830 0.17886 0.18859 Eigenvalues --- 0.22445 0.23142 0.26089 0.26205 0.26958 Eigenvalues --- 0.27481 0.27981 0.28275 0.30440 0.31904 Eigenvalues --- 0.33068 0.33109 0.33246 0.33498 0.33615 Eigenvalues --- 0.33662 0.33803 0.33962 0.34055 0.34149 Eigenvalues --- 0.34520 0.34588 0.34666 0.35261 0.39673 Eigenvalues --- 0.41216 0.42553 0.73498 Eigenvectors required to have negative eigenvalues: R20 R9 R5 D34 A22 1 0.71596 -0.37677 0.18940 0.18712 -0.17506 D43 D38 D45 D44 D3 1 -0.17141 -0.16265 -0.15012 -0.14180 -0.11641 RFO step: Lambda0=2.062990336D-06 Lambda=-5.14541493D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.18719974 RMS(Int)= 0.02775073 Iteration 2 RMS(Cart)= 0.11612160 RMS(Int)= 0.00402949 Iteration 3 RMS(Cart)= 0.00746401 RMS(Int)= 0.00006208 Iteration 4 RMS(Cart)= 0.00002411 RMS(Int)= 0.00006104 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89058 -0.00013 0.00000 -0.00469 -0.00469 2.88589 R2 2.92458 -0.00032 0.00000 -0.00199 -0.00199 2.92259 R3 2.90775 0.00025 0.00000 -0.00151 -0.00151 2.90624 R4 2.94524 0.00031 0.00000 -0.00073 -0.00073 2.94451 R5 2.72792 -0.00059 0.00000 -0.00030 -0.00030 2.72762 R6 2.05887 0.00004 0.00000 -0.00004 -0.00004 2.05883 R7 2.06805 -0.00006 0.00000 0.00074 0.00074 2.06879 R8 2.06727 0.00003 0.00000 -0.00002 -0.00002 2.06725 R9 2.38080 0.00015 0.00000 -0.00313 -0.00313 2.37767 R10 2.06542 0.00042 0.00000 0.00262 0.00262 2.06804 R11 2.06721 -0.00000 0.00000 -0.00101 -0.00101 2.06620 R12 2.07188 0.00003 0.00000 0.00034 0.00034 2.07222 R13 5.38217 0.00292 0.00000 0.24836 0.24836 5.63054 R14 2.07177 -0.00003 0.00000 0.00007 0.00007 2.07184 R15 2.07132 -0.00010 0.00000 -0.00069 -0.00069 2.07063 R16 2.06983 0.00002 0.00000 -0.00018 -0.00019 2.06964 R17 2.07394 -0.00004 0.00000 0.00031 0.00031 2.07425 R18 2.07400 -0.00004 0.00000 -0.00047 -0.00047 2.07353 R19 2.07043 -0.00005 0.00000 0.00098 0.00098 2.07141 R20 2.67407 -0.00061 0.00000 0.01083 0.01083 2.68490 R21 2.60596 0.00010 0.00000 0.00370 0.00370 2.60966 R22 2.10905 -0.00007 0.00000 -0.00219 -0.00219 2.10686 R23 2.91167 -0.00001 0.00000 -0.00266 -0.00266 2.90902 R24 2.11307 -0.00005 0.00000 0.00060 0.00060 2.11367 R25 2.07462 0.00013 0.00000 0.00085 0.00085 2.07547 R26 2.07831 -0.00002 0.00000 -0.00033 -0.00033 2.07799 R27 2.07514 -0.00018 0.00000 -0.00084 -0.00084 2.07430 A1 1.95930 -0.00060 0.00000 -0.00169 -0.00169 1.95761 A2 1.95217 -0.00004 0.00000 -0.00174 -0.00174 1.95044 A3 1.82951 0.00042 0.00000 0.00086 0.00086 1.83037 A4 1.91776 0.00028 0.00000 0.00165 0.00165 1.91941 A5 1.88734 0.00013 0.00000 -0.00152 -0.00152 1.88581 A6 1.91455 -0.00017 0.00000 0.00248 0.00248 1.91703 A7 2.11653 0.00048 0.00000 0.00887 0.00886 2.12539 A8 1.94976 -0.00000 0.00000 0.00164 0.00162 1.95138 A9 2.00150 -0.00013 0.00000 -0.00356 -0.00359 1.99791 A10 1.99563 0.00006 0.00000 0.00784 0.00756 2.00319 A11 1.96261 0.00015 0.00000 -0.00866 -0.00852 1.95409 A12 1.91571 -0.00008 0.00000 0.01007 0.01000 1.92571 A13 1.92240 -0.00004 0.00000 -0.00042 -0.00031 1.92209 A14 1.81432 -0.00010 0.00000 -0.00075 -0.00081 1.81351 A15 1.84090 -0.00001 0.00000 -0.00849 -0.00842 1.83249 A16 1.93906 -0.00125 0.00000 0.00080 0.00077 1.93983 A17 1.94097 -0.00023 0.00000 0.00413 0.00411 1.94508 A18 1.92843 0.00078 0.00000 -0.00394 -0.00395 1.92448 A19 1.85603 0.00078 0.00000 0.00581 0.00580 1.86182 A20 1.90837 0.00009 0.00000 -0.00821 -0.00822 1.90014 A21 1.88888 -0.00016 0.00000 0.00158 0.00160 1.89048 A22 1.68761 -0.00040 0.00000 -0.09875 -0.09875 1.58887 A23 1.92058 0.00009 0.00000 0.00194 0.00195 1.92252 A24 1.92475 -0.00014 0.00000 -0.00507 -0.00507 1.91968 A25 1.95466 0.00010 0.00000 -0.00020 -0.00021 1.95445 A26 1.88622 0.00004 0.00000 0.00434 0.00434 1.89056 A27 1.88089 -0.00005 0.00000 0.00050 0.00050 1.88139 A28 1.89489 -0.00003 0.00000 -0.00123 -0.00124 1.89364 A29 1.92852 0.00005 0.00000 -0.00046 -0.00046 1.92805 A30 1.90290 0.00005 0.00000 0.00169 0.00169 1.90459 A31 1.95502 0.00006 0.00000 -0.00127 -0.00127 1.95374 A32 1.87751 -0.00004 0.00000 0.00019 0.00019 1.87769 A33 1.89382 -0.00011 0.00000 -0.00444 -0.00445 1.88937 A34 1.90435 -0.00001 0.00000 0.00441 0.00441 1.90876 A35 1.87000 -0.00038 0.00000 -0.08766 -0.08766 1.78234 A36 1.95587 0.00005 0.00000 -0.00324 -0.00332 1.95255 A37 1.97342 -0.00002 0.00000 0.01272 0.01271 1.98613 A38 1.96520 -0.00005 0.00000 -0.00635 -0.00632 1.95888 A39 1.87152 -0.00000 0.00000 0.00409 0.00407 1.87559 A40 1.81891 -0.00001 0.00000 -0.00082 -0.00082 1.81809 A41 1.86915 0.00004 0.00000 -0.00724 -0.00721 1.86194 A42 1.92699 -0.00003 0.00000 0.00204 0.00203 1.92902 A43 1.95916 -0.00001 0.00000 -0.00528 -0.00527 1.95389 A44 1.92206 0.00003 0.00000 0.00921 0.00920 1.93127 A45 1.88790 0.00004 0.00000 -0.00058 -0.00058 1.88732 A46 1.87596 0.00001 0.00000 -0.00044 -0.00047 1.87549 A47 1.88931 -0.00003 0.00000 -0.00506 -0.00505 1.88426 A48 3.15460 0.00016 0.00000 0.06909 0.06896 3.22355 A49 3.06210 -0.00005 0.00000 -0.00636 -0.00635 3.05574 D1 -2.87021 -0.00008 0.00000 -0.04440 -0.04439 -2.91460 D2 0.96714 -0.00050 0.00000 -0.05235 -0.05236 0.91478 D3 -0.70503 -0.00021 0.00000 -0.04483 -0.04481 -0.74984 D4 3.13232 -0.00062 0.00000 -0.05278 -0.05278 3.07953 D5 1.36841 -0.00018 0.00000 -0.04224 -0.04223 1.32618 D6 -1.07744 -0.00060 0.00000 -0.05019 -0.05020 -1.12763 D7 -0.39975 -0.00089 0.00000 -0.07920 -0.07920 -0.47896 D8 1.66402 -0.00087 0.00000 -0.06874 -0.06873 1.59529 D9 -2.52112 -0.00070 0.00000 -0.06665 -0.06666 -2.58778 D10 -2.58395 -0.00061 0.00000 -0.07695 -0.07695 -2.66090 D11 -0.52017 -0.00058 0.00000 -0.06649 -0.06648 -0.58666 D12 1.57787 -0.00042 0.00000 -0.06440 -0.06441 1.51346 D13 1.60996 -0.00064 0.00000 -0.08001 -0.08001 1.52995 D14 -2.60944 -0.00061 0.00000 -0.06955 -0.06954 -2.67898 D15 -0.51140 -0.00045 0.00000 -0.06746 -0.06747 -0.57887 D16 -2.95310 -0.00013 0.00000 -0.03616 -0.03616 -2.98926 D17 -0.87385 -0.00011 0.00000 -0.03274 -0.03275 -0.90660 D18 1.23841 -0.00019 0.00000 -0.03797 -0.03796 1.20044 D19 -0.76482 -0.00073 0.00000 -0.03838 -0.03838 -0.80320 D20 1.31444 -0.00071 0.00000 -0.03497 -0.03497 1.27946 D21 -2.85650 -0.00079 0.00000 -0.04019 -0.04019 -2.89668 D22 1.30779 -0.00051 0.00000 -0.03773 -0.03773 1.27006 D23 -2.89614 -0.00050 0.00000 -0.03432 -0.03432 -2.93046 D24 -0.78389 -0.00057 0.00000 -0.03954 -0.03953 -0.82342 D25 1.29383 -0.00056 0.00000 -0.03485 -0.03485 1.25898 D26 -2.92941 -0.00055 0.00000 -0.03387 -0.03387 -2.96328 D27 -0.81992 -0.00049 0.00000 -0.02800 -0.02801 -0.84793 D28 -0.79943 -0.00015 0.00000 -0.03260 -0.03260 -0.83202 D29 1.26052 -0.00013 0.00000 -0.03161 -0.03161 1.22890 D30 -2.91319 -0.00007 0.00000 -0.02575 -0.02575 -2.93893 D31 -2.89071 -0.00046 0.00000 -0.03513 -0.03513 -2.92584 D32 -0.83077 -0.00044 0.00000 -0.03415 -0.03415 -0.86492 D33 1.27871 -0.00039 0.00000 -0.02828 -0.02828 1.25043 D34 0.92445 -0.00016 0.00000 0.01789 0.01786 0.94231 D35 3.13365 -0.00003 0.00000 0.01643 0.01641 -3.13313 D36 -1.10612 -0.00001 0.00000 0.00706 0.00713 -1.09899 D37 -2.93177 0.00033 0.00000 0.02813 0.02809 -2.90368 D38 -0.72257 0.00045 0.00000 0.02667 0.02664 -0.69593 D39 1.32085 0.00047 0.00000 0.01731 0.01736 1.33821 D40 -1.76726 0.00068 0.00000 0.37317 0.37359 -1.39367 D41 2.36897 0.00067 0.00000 0.33865 0.33827 2.70723 D42 0.36327 0.00078 0.00000 0.34741 0.34738 0.71064 D43 1.05574 -0.00095 0.00000 0.04615 0.04615 1.10189 D44 -1.05869 -0.00044 0.00000 0.03702 0.03700 -1.02169 D45 -3.09439 -0.00072 0.00000 0.03616 0.03618 -3.05821 D46 2.30678 -0.00003 0.00000 0.06548 0.06550 2.37229 D47 -1.85874 -0.00001 0.00000 0.07777 0.07777 -1.78096 D48 0.26281 -0.00001 0.00000 0.07296 0.07294 0.33576 D49 1.06824 -0.00005 0.00000 -0.01132 -0.01134 1.05690 D50 -3.10700 -0.00003 0.00000 -0.01421 -0.01423 -3.12122 D51 -1.00067 -0.00006 0.00000 -0.01779 -0.01782 -1.01849 D52 -3.05032 -0.00001 0.00000 -0.00407 -0.00404 -3.05436 D53 -0.94237 0.00001 0.00000 -0.00695 -0.00693 -0.94930 D54 1.16396 -0.00001 0.00000 -0.01053 -0.01052 1.15343 D55 -1.10656 -0.00001 0.00000 -0.00644 -0.00643 -1.11299 D56 1.00139 0.00001 0.00000 -0.00932 -0.00932 0.99208 D57 3.10772 -0.00001 0.00000 -0.01290 -0.01291 3.09481 Item Value Threshold Converged? Maximum Force 0.002919 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 1.216015 0.001800 NO RMS Displacement 0.285365 0.001200 NO Predicted change in Energy=-3.012453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058198 0.083722 0.083368 2 6 0 0.543812 0.221554 1.524674 3 6 0 1.936203 0.073654 1.875037 4 1 0 2.621544 0.715630 1.312307 5 1 0 2.102912 0.195418 2.949326 6 1 0 -0.150028 -0.233426 2.230759 7 6 0 -1.391063 0.593246 -0.095244 8 1 0 -1.958946 0.502592 0.835841 9 1 0 -1.411677 1.650395 -0.373637 10 1 0 -1.901144 0.020482 -0.878968 11 6 0 0.993060 0.802035 -0.904180 12 1 0 0.543755 0.820820 -1.904080 13 1 0 1.156613 1.836034 -0.580580 14 1 0 1.965661 0.304811 -0.983543 15 6 0 0.069180 -1.448877 -0.197525 16 1 0 -0.747324 -1.944168 0.343620 17 1 0 -0.092352 -1.619077 -1.269405 18 1 0 1.014126 -1.914151 0.106003 19 1 0 2.331206 -1.092165 1.614405 20 8 0 2.885486 -2.388851 1.441137 21 6 0 2.416964 -3.055799 2.555925 22 1 0 2.041081 -4.074501 2.303020 23 6 0 3.465878 -3.214186 3.671452 24 1 0 3.806373 -2.230721 4.022313 25 1 0 3.067504 -3.766512 4.534821 26 1 0 4.346510 -3.754644 3.300943 27 1 0 1.534500 -2.544565 3.015220 28 35 0 -0.133025 2.421905 2.199651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527148 0.000000 3 C 2.595589 1.443393 0.000000 4 H 2.912102 2.146201 1.094756 0.000000 5 H 3.522363 2.112134 1.093944 1.794277 0.000000 6 H 2.180649 1.089485 2.138504 3.070159 2.403328 7 C 1.546569 2.550692 3.901626 4.254079 4.651401 8 H 2.193294 2.610990 4.054146 4.610129 4.589103 9 H 2.196326 3.077191 4.330237 4.470242 5.050879 10 H 2.183830 3.434492 4.723622 5.073423 5.542464 11 C 1.537917 2.537343 3.023922 2.751770 4.055768 12 H 2.174633 3.480729 4.096205 3.830589 5.135917 13 H 2.172081 2.722896 3.121506 2.642792 4.005913 14 H 2.196723 2.884395 2.868062 2.422783 3.936782 15 C 1.558167 2.445728 3.177954 3.671409 4.091753 16 H 2.197484 2.784290 3.690279 4.400244 4.414903 17 H 2.179951 3.405805 4.107054 4.413765 5.090115 18 H 2.214906 2.606733 2.816217 3.309789 3.704081 19 H 2.982172 2.220064 1.258209 1.855716 1.868690 20 O 3.993835 3.507796 2.674573 3.118343 3.092815 21 C 4.640464 3.913211 3.238551 3.976445 3.289956 22 H 5.113659 4.615597 4.171494 4.925830 4.318998 23 C 5.946665 4.995142 4.046839 4.660678 3.742265 24 H 5.909378 4.784993 3.663123 4.174798 3.152655 25 H 6.610269 5.597739 4.806367 5.538327 4.375057 26 H 6.593592 5.781505 4.743274 5.187825 4.556354 27 H 4.205130 3.294634 2.883827 3.835420 2.799097 28 Br 3.159481 2.399009 3.146643 3.359525 3.243250 6 7 8 9 10 6 H 0.000000 7 C 2.762941 0.000000 8 H 2.399938 1.094362 0.000000 9 H 3.453031 1.093385 1.754933 0.000000 10 H 3.577888 1.096570 1.782229 1.775261 0.000000 11 C 3.493805 2.526264 3.439720 2.604602 2.997979 12 H 4.323155 2.658421 3.724507 2.618046 2.769283 13 H 3.727413 2.875887 3.673013 2.583293 3.568633 14 H 3.885560 3.484231 4.330336 3.686325 3.878654 15 C 2.724324 2.512577 2.998229 3.439395 2.550600 16 H 2.616236 2.654331 2.774336 3.725144 2.585706 17 H 3.764905 2.821290 3.523877 3.637645 2.472311 18 H 2.948674 3.480298 3.900316 4.338267 3.634801 19 H 2.697007 4.429310 4.642716 5.048080 5.036634 20 O 3.805746 5.435278 5.674094 6.170456 5.839487 21 C 3.828965 5.902990 5.896560 6.737142 6.317282 22 H 4.422673 6.270498 6.253208 7.201421 6.514221 23 C 4.902581 7.230105 7.161274 7.988582 7.744310 24 H 4.780372 7.207107 7.131865 7.849553 7.852784 25 H 5.305083 7.766840 7.561276 8.573150 8.266674 26 H 5.810604 7.959772 7.997472 8.710551 8.411683 27 H 2.965532 5.299035 5.122404 6.145080 5.792049 28 Br 2.655568 3.192678 2.979551 2.975229 4.286137 11 12 13 14 15 11 C 0.000000 12 H 1.096371 0.000000 13 H 1.095728 1.777050 0.000000 14 H 1.095209 1.770726 1.778083 0.000000 15 C 2.533677 2.879076 3.481362 2.699979 0.000000 16 H 3.482466 3.790013 4.332326 3.765575 1.097648 17 H 2.678300 2.600104 3.737938 2.831693 1.097264 18 H 2.898030 3.426623 3.815178 2.648834 1.096144 19 H 3.423725 4.385684 3.843433 2.972288 2.920119 20 O 4.389025 5.193859 4.992594 3.739113 3.391216 21 C 5.374263 6.199091 5.946106 4.901551 3.959264 22 H 5.930015 6.626149 6.635651 5.475908 4.127350 23 C 6.571245 7.477074 6.994084 6.025195 5.442688 24 H 6.432936 7.421503 6.689271 5.905568 5.690775 25 H 7.399842 8.298937 7.823513 6.945651 6.062712 26 H 7.049255 7.904940 7.516471 6.364309 5.987603 27 H 5.182141 6.042095 5.679985 4.928991 3.697219 28 Br 3.677745 4.456693 3.120272 4.361111 4.557444 16 17 18 19 20 16 H 0.000000 17 H 1.771024 0.000000 18 H 1.777658 1.789724 0.000000 19 H 3.437753 3.803634 2.164633 0.000000 20 O 3.820942 4.099649 2.347320 1.420790 0.000000 21 C 4.017802 4.795205 3.045231 2.179375 1.380972 22 H 4.019051 4.831446 3.247866 3.074524 2.072988 23 C 5.517108 6.294239 4.518142 3.165739 2.447925 24 H 5.860976 6.601246 4.820201 3.044741 2.745087 25 H 5.953151 6.948756 5.221305 4.027791 3.391453 26 H 6.162039 6.719541 4.969893 3.740943 2.731091 27 H 3.564357 4.675596 3.021879 2.169445 2.080179 28 Br 4.783806 5.325931 4.949818 4.331701 5.729758 21 22 23 24 25 21 C 0.000000 22 H 1.114900 0.000000 23 C 1.539385 2.154714 0.000000 24 H 2.182087 3.077620 1.098292 0.000000 25 H 2.200987 2.475749 1.099623 1.779676 0.000000 26 H 2.183250 2.532422 1.097672 1.770442 1.777203 27 H 1.118506 1.761975 2.146917 2.504823 2.480411 28 Br 6.052654 6.851329 6.847177 6.363009 7.347987 26 27 28 26 H 0.000000 27 H 3.074626 0.000000 28 Br 7.709010 5.302040 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 -0.629766 1.440556 -0.041522 2 6 0 -0.212588 -0.021546 -0.184358 3 6 0 0.721794 -0.637866 0.726939 4 1 0 0.455818 -0.550567 1.785299 5 1 0 0.912329 -1.684429 0.471760 6 1 0 -0.078177 -0.303944 -1.227988 7 6 0 -1.860033 1.784097 -0.913472 8 1 0 -1.915665 1.133323 -1.791553 9 1 0 -2.793105 1.645479 -0.360614 10 1 0 -1.809256 2.827231 -1.247776 11 6 0 -0.904278 1.814265 1.424825 12 1 0 -1.348141 2.815091 1.482820 13 1 0 -1.606701 1.099729 1.868287 14 1 0 0.011796 1.819083 2.025047 15 6 0 0.584562 2.257066 -0.576875 16 1 0 0.655425 2.168373 -1.668636 17 1 0 0.437109 3.318121 -0.339373 18 1 0 1.531250 1.915548 -0.142504 19 1 0 1.844153 -0.074450 0.649730 20 8 0 3.176018 0.418563 0.608286 21 6 0 3.682305 -0.207837 -0.513490 22 1 0 4.271469 0.492640 -1.150060 23 6 0 4.584400 -1.414449 -0.197234 24 1 0 4.023597 -2.180128 0.355469 25 1 0 4.986901 -1.877145 -1.109964 26 1 0 5.432156 -1.110150 0.430139 27 1 0 2.874249 -0.580031 -1.191406 28 35 0 -2.259764 -1.265942 -0.058681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1090595 0.4040863 0.3278038 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 820.0667983168 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.46D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999967 0.003131 0.005354 0.005183 Ang= 0.93 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= 12582912. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 270 209. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1311 999. Error on total polarization charges = 0.01155 SCF Done: E(RB3LYP) = -2962.69784932 A.U. after 12 cycles NFock= 12 Conv=0.77D-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 0.19724183D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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=218439523. 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= 3.04D+02 1.47D+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= 3.96D+01 1.17D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 8.38D-01 1.02D-01. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 2.14D-03 5.56D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.98D-06 1.91D-04. 41 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 1.27D-09 3.21D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 7.94D-13 1.02D-07. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 5.88D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 465 with 87 vectors. Isotropic polarizability for W= 0.000000 178.41 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. 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 -0.000119033 -0.000314861 -0.000074093 2 6 0.000633423 -0.001212760 0.000343703 3 6 -0.001312955 0.000248210 0.000211492 4 1 -0.000593631 -0.000064427 -0.000529169 5 1 0.000939938 0.000114886 -0.000215960 6 1 -0.000337402 0.001131246 0.000353914 7 6 0.000150824 0.000447196 -0.000260526 8 1 -0.001333910 -0.002434271 -0.001077839 9 1 0.000274862 0.000187805 0.000624439 10 1 0.000155567 0.000490884 -0.000524698 11 6 0.000070994 -0.000109418 -0.000313265 12 1 0.000304253 -0.000345177 -0.000123611 13 1 -0.000442219 0.000194832 -0.000409192 14 1 0.000318653 0.000207892 0.000304132 15 6 -0.000035677 -0.000200084 0.000391148 16 1 0.000305792 -0.000049796 0.000198416 17 1 -0.000229567 -0.000063673 0.000043527 18 1 -0.000239537 0.000240117 -0.001019416 19 1 0.001542886 0.000230639 0.000171634 20 8 -0.001270528 0.000954288 0.002610497 21 6 -0.000980630 -0.000934682 -0.001317190 22 1 0.000119413 -0.000086342 0.000107367 23 6 0.001183143 0.000046166 0.000138967 24 1 -0.000131941 -0.000111476 -0.000310311 25 1 -0.000079764 0.000102370 0.000153992 26 1 0.000160322 0.000074934 -0.000555440 27 1 -0.000430100 -0.000088388 -0.000099435 28 35 0.001376823 0.001343890 0.001176915 ------------------------------------------------------------------- Cartesian Forces: Max 0.002610497 RMS 0.000710322 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004798670 RMS 0.000740440 Search for a saddle point. Step number 15 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05402 -0.00228 -0.00107 0.00121 0.00342 Eigenvalues --- 0.00365 0.00387 0.00624 0.00891 0.01902 Eigenvalues --- 0.02206 0.02604 0.03961 0.04152 0.04481 Eigenvalues --- 0.04510 0.04566 0.04686 0.04710 0.04792 Eigenvalues --- 0.04891 0.04957 0.05183 0.05266 0.05438 Eigenvalues --- 0.05647 0.06251 0.06332 0.08168 0.08694 Eigenvalues --- 0.08989 0.10168 0.10586 0.11126 0.12058 Eigenvalues --- 0.12155 0.12277 0.12424 0.12542 0.12652 Eigenvalues --- 0.13246 0.13436 0.14093 0.14723 0.15105 Eigenvalues --- 0.16466 0.16521 0.17357 0.17916 0.18898 Eigenvalues --- 0.22887 0.23591 0.26104 0.26622 0.27076 Eigenvalues --- 0.27506 0.28204 0.28411 0.31558 0.32161 Eigenvalues --- 0.32983 0.33111 0.33260 0.33528 0.33621 Eigenvalues --- 0.33664 0.33847 0.33905 0.34038 0.34161 Eigenvalues --- 0.34574 0.34646 0.34706 0.35252 0.41083 Eigenvalues --- 0.42786 0.44653 0.75188 Eigenvectors required to have negative eigenvalues: R20 R9 R5 D34 D43 1 -0.72598 0.37904 -0.18304 -0.18064 0.17424 D38 D45 D44 A22 D3 1 0.16182 0.15125 0.14915 0.12996 0.10717 RFO step: Lambda0=7.648939174D-06 Lambda=-2.99688675D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.21479777 RMS(Int)= 0.02692264 Iteration 2 RMS(Cart)= 0.09186513 RMS(Int)= 0.00396885 Iteration 3 RMS(Cart)= 0.00648268 RMS(Int)= 0.00006484 Iteration 4 RMS(Cart)= 0.00002194 RMS(Int)= 0.00006379 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88589 0.00089 0.00000 0.00428 0.00428 2.89017 R2 2.92259 -0.00057 0.00000 -0.00572 -0.00572 2.91687 R3 2.90624 0.00048 0.00000 0.00040 0.00040 2.90664 R4 2.94451 0.00014 0.00000 -0.00091 -0.00091 2.94360 R5 2.72762 -0.00080 0.00000 0.00056 0.00056 2.72818 R6 2.05883 -0.00003 0.00000 -0.00010 -0.00010 2.05873 R7 2.06879 -0.00014 0.00000 -0.00048 -0.00048 2.06831 R8 2.06725 -0.00006 0.00000 -0.00000 -0.00000 2.06725 R9 2.37767 -0.00035 0.00000 0.00697 0.00697 2.38464 R10 2.06804 0.00014 0.00000 0.00118 0.00118 2.06923 R11 2.06620 0.00002 0.00000 -0.00080 -0.00080 2.06540 R12 2.07222 0.00005 0.00000 0.00029 0.00029 2.07250 R13 5.63054 0.00225 0.00000 0.24436 0.24436 5.87489 R14 2.07184 -0.00002 0.00000 0.00003 0.00003 2.07187 R15 2.07063 -0.00000 0.00000 -0.00005 -0.00005 2.07058 R16 2.06964 0.00016 0.00000 0.00006 0.00006 2.06971 R17 2.07425 -0.00011 0.00000 0.00060 0.00060 2.07485 R18 2.07353 0.00000 0.00000 0.00008 0.00008 2.07361 R19 2.07141 -0.00059 0.00000 -0.00175 -0.00175 2.06966 R20 2.68490 -0.00063 0.00000 -0.01787 -0.01787 2.66703 R21 2.60966 -0.00095 0.00000 -0.00319 -0.00319 2.60647 R22 2.10686 0.00001 0.00000 0.00380 0.00380 2.11065 R23 2.90902 0.00035 0.00000 0.00857 0.00857 2.91759 R24 2.11367 0.00026 0.00000 -0.00116 -0.00116 2.11251 R25 2.07547 -0.00024 0.00000 -0.00107 -0.00107 2.07440 R26 2.07799 0.00010 0.00000 0.00041 0.00041 2.07840 R27 2.07430 0.00027 0.00000 0.00137 0.00137 2.07567 A1 1.95761 -0.00036 0.00000 0.00367 0.00367 1.96128 A2 1.95044 -0.00015 0.00000 -0.00075 -0.00074 1.94970 A3 1.83037 0.00071 0.00000 0.00518 0.00519 1.83556 A4 1.91941 0.00018 0.00000 -0.00357 -0.00357 1.91583 A5 1.88581 0.00001 0.00000 -0.00313 -0.00315 1.88266 A6 1.91703 -0.00038 0.00000 -0.00119 -0.00120 1.91583 A7 2.12539 -0.00159 0.00000 -0.01442 -0.01441 2.11098 A8 1.95138 0.00109 0.00000 0.00501 0.00502 1.95640 A9 1.99791 0.00061 0.00000 0.00844 0.00844 2.00635 A10 2.00319 -0.00086 0.00000 -0.01341 -0.01367 1.98952 A11 1.95409 0.00147 0.00000 0.01596 0.01594 1.97003 A12 1.92571 -0.00077 0.00000 -0.00545 -0.00557 1.92014 A13 1.92209 -0.00021 0.00000 -0.00093 -0.00067 1.92142 A14 1.81351 0.00054 0.00000 -0.00002 -0.00005 1.81347 A15 1.83249 -0.00022 0.00000 0.00396 0.00402 1.83651 A16 1.93983 -0.00040 0.00000 -0.00052 -0.00054 1.93929 A17 1.94508 -0.00036 0.00000 0.00073 0.00072 1.94581 A18 1.92448 0.00033 0.00000 -0.00426 -0.00428 1.92020 A19 1.86182 0.00052 0.00000 0.00770 0.00769 1.86952 A20 1.90014 -0.00008 0.00000 -0.00575 -0.00577 1.89437 A21 1.89048 0.00001 0.00000 0.00238 0.00239 1.89287 A22 1.58887 0.00074 0.00000 -0.09665 -0.09665 1.49222 A23 1.92252 0.00012 0.00000 0.00019 0.00019 1.92271 A24 1.91968 0.00011 0.00000 0.00042 0.00042 1.92010 A25 1.95445 0.00002 0.00000 -0.00097 -0.00097 1.95347 A26 1.89056 -0.00016 0.00000 0.00040 0.00040 1.89096 A27 1.88139 -0.00008 0.00000 -0.00059 -0.00059 1.88080 A28 1.89364 -0.00002 0.00000 0.00058 0.00058 1.89423 A29 1.92805 0.00012 0.00000 0.00042 0.00042 1.92848 A30 1.90459 -0.00005 0.00000 -0.00233 -0.00233 1.90226 A31 1.95374 0.00023 0.00000 0.00248 0.00248 1.95623 A32 1.87769 -0.00002 0.00000 -0.00081 -0.00081 1.87688 A33 1.88937 0.00001 0.00000 -0.00166 -0.00166 1.88771 A34 1.90876 -0.00029 0.00000 0.00181 0.00181 1.91057 A35 1.78234 0.00480 0.00000 0.09224 0.09224 1.87458 A36 1.95255 0.00097 0.00000 0.01116 0.01103 1.96358 A37 1.98613 -0.00295 0.00000 -0.00953 -0.00956 1.97657 A38 1.95888 0.00085 0.00000 -0.00040 -0.00038 1.95849 A39 1.87559 0.00045 0.00000 -0.01655 -0.01654 1.85905 A40 1.81809 -0.00034 0.00000 -0.00053 -0.00045 1.81764 A41 1.86194 0.00125 0.00000 0.01622 0.01627 1.87821 A42 1.92902 -0.00032 0.00000 0.01459 0.01459 1.94361 A43 1.95389 0.00025 0.00000 -0.00291 -0.00293 1.95096 A44 1.93127 -0.00057 0.00000 -0.00344 -0.00345 1.92782 A45 1.88732 0.00009 0.00000 -0.00124 -0.00126 1.88606 A46 1.87549 0.00024 0.00000 -0.00603 -0.00602 1.86947 A47 1.88426 0.00034 0.00000 -0.00142 -0.00143 1.88283 A48 3.22355 -0.00194 0.00000 -0.06798 -0.06805 3.15550 A49 3.05574 0.00148 0.00000 0.00178 0.00184 3.05758 D1 -2.91460 0.00006 0.00000 -0.01077 -0.01076 -2.92535 D2 0.91478 -0.00044 0.00000 -0.01346 -0.01346 0.90132 D3 -0.74984 -0.00009 0.00000 -0.01326 -0.01326 -0.76310 D4 3.07953 -0.00059 0.00000 -0.01596 -0.01596 3.06357 D5 1.32618 -0.00019 0.00000 -0.01196 -0.01196 1.31422 D6 -1.12763 -0.00070 0.00000 -0.01465 -0.01466 -1.14229 D7 -0.47896 -0.00102 0.00000 -0.11004 -0.11003 -0.58899 D8 1.59529 -0.00087 0.00000 -0.10021 -0.10021 1.49508 D9 -2.58778 -0.00088 0.00000 -0.09959 -0.09959 -2.68737 D10 -2.66090 -0.00071 0.00000 -0.10906 -0.10905 -2.76995 D11 -0.58666 -0.00056 0.00000 -0.09923 -0.09922 -0.68588 D12 1.51346 -0.00056 0.00000 -0.09861 -0.09861 1.41485 D13 1.52995 -0.00036 0.00000 -0.10362 -0.10362 1.42633 D14 -2.67898 -0.00021 0.00000 -0.09379 -0.09380 -2.77278 D15 -0.57887 -0.00021 0.00000 -0.09317 -0.09318 -0.67205 D16 -2.98926 0.00001 0.00000 -0.02846 -0.02847 -3.01772 D17 -0.90660 -0.00004 0.00000 -0.02759 -0.02759 -0.93419 D18 1.20044 0.00002 0.00000 -0.02721 -0.02721 1.17323 D19 -0.80320 -0.00043 0.00000 -0.02690 -0.02690 -0.83010 D20 1.27946 -0.00048 0.00000 -0.02603 -0.02603 1.25344 D21 -2.89668 -0.00042 0.00000 -0.02565 -0.02565 -2.92233 D22 1.27006 -0.00054 0.00000 -0.03366 -0.03366 1.23640 D23 -2.93046 -0.00059 0.00000 -0.03279 -0.03279 -2.96325 D24 -0.82342 -0.00053 0.00000 -0.03240 -0.03240 -0.85583 D25 1.25898 -0.00026 0.00000 -0.02566 -0.02567 1.23332 D26 -2.96328 -0.00025 0.00000 -0.02782 -0.02782 -2.99110 D27 -0.84793 -0.00051 0.00000 -0.02552 -0.02552 -0.87345 D28 -0.83202 -0.00022 0.00000 -0.03111 -0.03111 -0.86313 D29 1.22890 -0.00021 0.00000 -0.03327 -0.03326 1.19564 D30 -2.93893 -0.00047 0.00000 -0.03097 -0.03096 -2.96990 D31 -2.92584 -0.00022 0.00000 -0.02420 -0.02420 -2.95004 D32 -0.86492 -0.00021 0.00000 -0.02635 -0.02635 -0.89126 D33 1.25043 -0.00047 0.00000 -0.02405 -0.02405 1.22638 D34 0.94231 -0.00081 0.00000 -0.02866 -0.02866 0.91365 D35 -3.13313 -0.00054 0.00000 -0.02734 -0.02734 3.12272 D36 -1.09899 -0.00040 0.00000 -0.01606 -0.01604 -1.11503 D37 -2.90368 -0.00015 0.00000 -0.02743 -0.02745 -2.93112 D38 -0.69593 0.00011 0.00000 -0.02611 -0.02612 -0.72205 D39 1.33821 0.00026 0.00000 -0.01483 -0.01482 1.32338 D40 -1.39367 -0.00118 0.00000 -0.25804 -0.25783 -1.65150 D41 2.70723 0.00053 0.00000 -0.21762 -0.21808 2.48915 D42 0.71064 0.00023 0.00000 -0.22378 -0.22353 0.48711 D43 1.10189 -0.00037 0.00000 0.04612 0.04612 1.14801 D44 -1.02169 -0.00002 0.00000 0.04062 0.04061 -0.98108 D45 -3.05821 -0.00027 0.00000 0.03664 0.03665 -3.02156 D46 2.37229 0.00046 0.00000 -0.27675 -0.27669 2.09560 D47 -1.78096 -0.00041 0.00000 -0.29722 -0.29726 -2.07823 D48 0.33576 -0.00031 0.00000 -0.28318 -0.28319 0.05256 D49 1.05690 0.00004 0.00000 -0.01433 -0.01439 1.04251 D50 -3.12122 0.00011 0.00000 -0.00780 -0.00785 -3.12907 D51 -1.01849 0.00031 0.00000 -0.01395 -0.01399 -1.03248 D52 -3.05436 -0.00038 0.00000 -0.01889 -0.01882 -3.07319 D53 -0.94930 -0.00032 0.00000 -0.01236 -0.01229 -0.96159 D54 1.15343 -0.00011 0.00000 -0.01850 -0.01842 1.13501 D55 -1.11299 -0.00000 0.00000 -0.01947 -0.01949 -1.13248 D56 0.99208 0.00006 0.00000 -0.01294 -0.01296 0.97912 D57 3.09481 0.00027 0.00000 -0.01908 -0.01909 3.07571 Item Value Threshold Converged? Maximum Force 0.004799 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 1.114624 0.001800 NO RMS Displacement 0.287348 0.001200 NO Predicted change in Energy=-2.280650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024550 0.118685 0.038227 2 6 0 0.376182 0.310398 1.514270 3 6 0 1.734041 0.157051 1.980037 4 1 0 2.465339 0.751080 1.423018 5 1 0 1.838922 0.341852 3.053146 6 1 0 -0.385571 -0.103454 2.174059 7 6 0 -1.396195 0.620158 -0.297222 8 1 0 -2.079000 0.462564 0.544171 9 1 0 -1.400974 1.690317 -0.519262 10 1 0 -1.787792 0.082886 -1.169455 11 6 0 1.048616 0.801812 -0.883980 12 1 0 0.707816 0.758080 -1.925139 13 1 0 1.163068 1.854547 -0.602527 14 1 0 2.030489 0.319206 -0.833262 15 6 0 0.054254 -1.421738 -0.191130 16 1 0 -0.796633 -1.901499 0.310217 17 1 0 -0.037755 -1.624631 -1.265584 18 1 0 0.975136 -1.876910 0.188736 19 1 0 2.117271 -1.033124 1.809739 20 8 0 2.649150 -2.331055 1.653727 21 6 0 2.439122 -3.007988 2.836973 22 1 0 1.813796 -3.923342 2.700649 23 6 0 3.747033 -3.467193 3.516822 24 1 0 4.396207 -2.613889 3.752300 25 1 0 3.551302 -4.014639 4.450441 26 1 0 4.314152 -4.130313 2.849645 27 1 0 1.869208 -2.395816 3.578680 28 35 0 -0.316724 2.537610 2.045363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529413 0.000000 3 C 2.587365 1.443688 0.000000 4 H 2.876634 2.137079 1.094503 0.000000 5 H 3.525831 2.123379 1.093944 1.793651 0.000000 6 H 2.186167 1.089432 2.144356 3.069524 2.432994 7 C 1.543540 2.553189 3.898558 4.229399 4.665662 8 H 2.190697 2.644270 4.085870 4.637524 4.653992 9 H 2.193841 3.032773 4.292519 4.427527 5.007733 10 H 2.178155 3.454986 4.725263 5.025587 5.572295 11 C 1.538128 2.538752 3.014651 2.707751 4.041919 12 H 2.174967 3.484241 4.082251 3.781413 5.122105 13 H 2.172557 2.735766 3.142792 2.648845 4.013598 14 H 2.196245 2.871884 2.833519 2.338035 3.891192 15 C 1.557688 2.452004 3.166737 3.624905 4.101294 16 H 2.197605 2.778080 3.664729 4.349134 4.416156 17 H 2.177833 3.412224 4.104596 4.374706 5.102979 18 H 2.215552 2.626806 2.814551 3.263509 3.724765 19 H 2.973954 2.218951 1.261896 1.858517 1.874592 20 O 3.936953 3.487565 2.671062 3.096218 3.123983 21 C 4.841407 4.125161 3.353945 4.016285 3.410043 22 H 5.160221 4.625882 4.144303 4.889485 4.279808 23 C 6.230251 5.444543 4.421424 4.880633 4.285406 24 H 6.353950 5.451682 4.231566 4.525132 3.970507 25 H 6.999285 6.116244 5.177676 5.749494 4.885048 26 H 6.660236 6.083646 5.078846 5.411226 5.115509 27 H 4.718081 3.716788 3.015139 3.860726 2.787818 28 Br 3.161686 2.392206 3.142764 3.364354 3.237869 6 7 8 9 10 6 H 0.000000 7 C 2.766262 0.000000 8 H 2.417564 1.094989 0.000000 9 H 3.391554 1.092962 1.760109 0.000000 10 H 3.630432 1.096722 1.779177 1.776573 0.000000 11 C 3.496857 2.520791 3.454951 2.631150 2.939993 12 H 4.329107 2.663832 3.735126 2.700473 2.693512 13 H 3.733829 2.857753 3.709924 2.570645 3.488232 14 H 3.880718 3.481390 4.336562 3.708569 3.840331 15 C 2.743253 2.506870 2.939734 3.451122 2.571799 16 H 2.622184 2.662182 2.699629 3.735560 2.666385 17 H 3.777049 2.796813 3.434862 3.661181 2.446934 18 H 2.989679 3.477746 3.863576 4.344223 3.649556 19 H 2.694667 4.417812 4.631137 5.021894 5.036922 20 O 3.800327 5.374075 5.602752 6.107113 5.786530 21 C 4.105443 6.139729 6.141262 6.934315 6.593312 22 H 4.439150 6.319388 6.248234 7.226046 6.633174 23 C 5.495104 7.596457 7.630354 8.330178 8.074561 24 H 5.626591 7.772362 7.853977 8.389263 8.350934 25 H 5.998187 8.276435 8.185634 9.042650 8.768060 26 H 6.225705 8.067082 8.202568 8.825641 8.434331 27 H 3.508833 5.897590 5.741683 6.647082 6.485553 28 Br 2.645094 3.213967 3.108860 2.910465 4.304041 11 12 13 14 15 11 C 0.000000 12 H 1.096389 0.000000 13 H 1.095703 1.777300 0.000000 14 H 1.095242 1.770387 1.778463 0.000000 15 C 2.532385 2.861038 3.483211 2.710853 0.000000 16 H 3.484099 3.785967 4.333753 3.772492 1.097966 17 H 2.685786 2.582286 3.739826 2.871069 1.097307 18 H 2.886464 3.388672 3.819056 2.642191 1.095218 19 H 3.430034 4.375418 3.881774 2.970148 2.900092 20 O 4.337802 5.110755 4.981806 3.686698 3.311169 21 C 5.503960 6.313351 6.091200 4.970697 4.168116 22 H 5.980146 6.673591 6.687183 5.525820 4.209085 23 C 6.698725 7.530253 7.208802 6.017189 5.618666 24 H 6.660966 7.563578 7.027420 5.935238 5.985350 25 H 7.610367 8.456493 8.104535 7.000900 6.363699 26 H 6.994965 7.726617 7.593772 6.211050 5.893167 27 H 5.550994 6.448869 6.003892 5.182913 4.295853 28 Br 3.668542 4.470044 3.109289 4.326339 4.562451 16 17 18 19 20 16 H 0.000000 17 H 1.770791 0.000000 18 H 1.776099 1.790150 0.000000 19 H 3.390203 3.801529 2.155017 0.000000 20 O 3.723300 4.029996 2.270412 1.411333 0.000000 21 C 4.251932 4.987942 3.230442 2.249197 1.379283 22 H 4.076316 4.944018 3.346781 3.039602 2.080682 23 C 5.777422 6.371111 4.613954 3.390421 2.442801 24 H 6.270647 6.768885 4.994582 3.386135 2.745215 25 H 6.364853 7.160056 5.419285 4.233106 3.386730 26 H 6.126698 6.492507 4.827762 3.937039 2.727596 27 H 4.246635 5.262901 3.544059 2.246691 2.077967 28 Br 4.790275 5.325828 4.960238 4.327816 5.714341 21 22 23 24 25 21 C 0.000000 22 H 1.116910 0.000000 23 C 1.543922 2.147467 0.000000 24 H 2.196205 3.080500 1.097727 0.000000 25 H 2.203082 2.467597 1.099842 1.778585 0.000000 26 H 2.185294 2.513328 1.098397 1.766652 1.777039 27 H 1.117893 1.762766 2.162846 2.542326 2.491986 28 Br 6.242996 6.834648 7.398444 7.187718 7.979850 26 27 28 26 H 0.000000 27 H 3.085081 0.000000 28 Br 8.158007 5.609640 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 -0.650784 1.421247 -0.008891 2 6 0 -0.294343 -0.046649 -0.248340 3 6 0 0.670375 -0.722194 0.586642 4 1 0 0.466463 -0.639252 1.658779 5 1 0 0.810618 -1.771483 0.310895 6 1 0 -0.230689 -0.285021 -1.309466 7 6 0 -1.903512 1.857911 -0.797887 8 1 0 -1.965077 1.337917 -1.759561 9 1 0 -2.821314 1.630291 -0.249805 10 1 0 -1.870732 2.937740 -0.986815 11 6 0 -0.846698 1.722506 1.486669 12 1 0 -1.222767 2.743663 1.620383 13 1 0 -1.576205 1.027272 1.916825 14 1 0 0.089976 1.635286 2.047551 15 6 0 0.563641 2.229847 -0.554537 16 1 0 0.597774 2.179321 -1.650808 17 1 0 0.444773 3.284452 -0.275680 18 1 0 1.516298 1.854632 -0.165743 19 1 0 1.806361 -0.189491 0.451934 20 8 0 3.113696 0.337946 0.384490 21 6 0 3.804513 -0.391203 -0.560780 22 1 0 4.176015 0.242660 -1.402025 23 6 0 5.036284 -1.122909 0.014580 24 1 0 4.749555 -1.825641 0.807649 25 1 0 5.575814 -1.685776 -0.761140 26 1 0 5.737581 -0.403371 0.458343 27 1 0 3.159144 -1.155852 -1.059272 28 35 0 -2.360857 -1.237493 -0.063791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1696138 0.3732712 0.3093248 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 813.8053879320 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.46D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999981 -0.005443 -0.000934 -0.002572 Ang= -0.70 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= 12582912. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 4.60D-15 for 1527 219. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 270 233. Error on total polarization charges = 0.01169 SCF Done: E(RB3LYP) = -2962.69854456 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 0.19723839D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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= 3.02D+02 1.45D+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= 3.69D+01 1.08D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 7.79D-01 8.80D-02. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.91D-03 5.24D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.83D-06 1.98D-04. 40 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 1.24D-09 3.27D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 7.97D-13 1.03D-07. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 6.17D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 464 with 87 vectors. Isotropic polarizability for W= 0.000000 179.68 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. 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 -0.000086345 -0.000113397 0.000188596 2 6 0.001071108 -0.000930887 -0.000220679 3 6 -0.000291551 0.000508055 0.000288739 4 1 0.000130810 -0.000105681 0.000209686 5 1 -0.000202052 0.000113836 -0.000028701 6 1 -0.000160246 0.000565862 0.000096396 7 6 0.000023624 0.000360787 -0.000147294 8 1 -0.001018295 -0.001662184 -0.000769026 9 1 0.000002372 0.000093013 0.000673692 10 1 0.000136662 0.000459993 -0.000360615 11 6 0.000018514 -0.000211836 -0.000295895 12 1 0.000131844 -0.000238630 -0.000027107 13 1 -0.000177577 0.000063340 -0.000287832 14 1 0.000022377 0.000282014 0.000034150 15 6 -0.000337286 -0.000032471 0.000063298 16 1 0.000253739 0.000007026 0.000148452 17 1 -0.000217424 -0.000034266 0.000001627 18 1 -0.000570274 -0.000344414 -0.000037148 19 1 -0.000049101 -0.000712601 -0.000184889 20 8 0.001823178 0.000412169 0.000398765 21 6 0.000298017 -0.000368699 -0.000559349 22 1 -0.000356788 0.000120306 0.000010274 23 6 -0.000469392 -0.000388809 0.000210154 24 1 -0.000984123 0.001243241 -0.000287521 25 1 0.000003539 0.000020441 0.000059260 26 1 -0.000666608 0.000231335 -0.000422480 27 1 0.000662119 -0.000294291 0.000496607 28 35 0.001009158 0.000956746 0.000748838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823178 RMS 0.000503978 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003150319 RMS 0.000674347 Search for a saddle point. Step number 16 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05767 0.00062 0.00144 0.00155 0.00307 Eigenvalues --- 0.00329 0.00369 0.00742 0.01236 0.02042 Eigenvalues --- 0.02299 0.03328 0.03959 0.04213 0.04485 Eigenvalues --- 0.04499 0.04547 0.04632 0.04727 0.04811 Eigenvalues --- 0.04857 0.05153 0.05312 0.05346 0.05569 Eigenvalues --- 0.06199 0.06441 0.06555 0.08398 0.08662 Eigenvalues --- 0.08980 0.09018 0.10083 0.10573 0.12022 Eigenvalues --- 0.12149 0.12260 0.12512 0.12697 0.12732 Eigenvalues --- 0.13033 0.13746 0.14400 0.14755 0.15365 Eigenvalues --- 0.16360 0.16684 0.17820 0.17861 0.19139 Eigenvalues --- 0.22570 0.23710 0.25942 0.26157 0.27057 Eigenvalues --- 0.27487 0.27826 0.28446 0.31761 0.32391 Eigenvalues --- 0.33044 0.33126 0.33210 0.33551 0.33620 Eigenvalues --- 0.33696 0.33864 0.34003 0.34062 0.34187 Eigenvalues --- 0.34594 0.34694 0.34842 0.35257 0.41189 Eigenvalues --- 0.43860 0.49455 0.71746 Eigenvectors required to have negative eigenvalues: R20 R9 R5 D34 D43 1 0.71943 -0.38128 0.18759 0.18630 -0.18559 D38 D44 D45 A22 D3 1 -0.16089 -0.15779 -0.15625 -0.12260 -0.10409 RFO step: Lambda0=1.605721130D-05 Lambda=-1.82119119D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.820 Iteration 1 RMS(Cart)= 0.11896419 RMS(Int)= 0.00868412 Iteration 2 RMS(Cart)= 0.01156475 RMS(Int)= 0.00003609 Iteration 3 RMS(Cart)= 0.00006514 RMS(Int)= 0.00001135 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89017 0.00028 0.00000 -0.00015 -0.00015 2.89002 R2 2.91687 -0.00010 0.00000 -0.00379 -0.00379 2.91308 R3 2.90664 0.00030 0.00000 -0.00009 -0.00009 2.90655 R4 2.94360 0.00035 0.00000 -0.00028 -0.00028 2.94332 R5 2.72818 -0.00014 0.00000 0.00178 0.00178 2.72996 R6 2.05873 -0.00004 0.00000 -0.00031 -0.00031 2.05841 R7 2.06831 -0.00008 0.00000 0.00025 0.00025 2.06856 R8 2.06725 -0.00002 0.00000 -0.00024 -0.00024 2.06702 R9 2.38464 -0.00010 0.00000 -0.01301 -0.01301 2.37163 R10 2.06923 0.00011 0.00000 0.00171 0.00171 2.07094 R11 2.06540 -0.00004 0.00000 -0.00089 -0.00089 2.06451 R12 2.07250 0.00001 0.00000 0.00016 0.00016 2.07267 R13 5.87489 0.00157 0.00000 0.27308 0.27308 6.14797 R14 2.07187 -0.00001 0.00000 0.00001 0.00001 2.07189 R15 2.07058 -0.00002 0.00000 -0.00020 -0.00020 2.07038 R16 2.06971 -0.00010 0.00000 -0.00022 -0.00022 2.06949 R17 2.07485 -0.00014 0.00000 -0.00036 -0.00036 2.07450 R18 2.07361 0.00003 0.00000 -0.00019 -0.00019 2.07342 R19 2.06966 -0.00035 0.00000 -0.00054 -0.00054 2.06912 R20 2.66703 -0.00074 0.00000 0.01886 0.01886 2.68590 R21 2.60647 -0.00048 0.00000 -0.00118 -0.00118 2.60529 R22 2.11065 0.00010 0.00000 -0.00065 -0.00065 2.11001 R23 2.91759 -0.00232 0.00000 -0.00431 -0.00431 2.91328 R24 2.11251 -0.00018 0.00000 0.00154 0.00154 2.11405 R25 2.07440 0.00032 0.00000 0.00085 0.00085 2.07525 R26 2.07840 0.00004 0.00000 -0.00007 -0.00007 2.07833 R27 2.07567 -0.00022 0.00000 -0.00018 -0.00018 2.07549 A1 1.96128 -0.00056 0.00000 0.00033 0.00033 1.96161 A2 1.94970 0.00022 0.00000 0.00233 0.00233 1.95202 A3 1.83556 0.00036 0.00000 0.00101 0.00100 1.83656 A4 1.91583 0.00002 0.00000 -0.00231 -0.00231 1.91352 A5 1.88266 -0.00017 0.00000 -0.00341 -0.00341 1.87925 A6 1.91583 0.00014 0.00000 0.00207 0.00207 1.91790 A7 2.11098 0.00315 0.00000 0.00548 0.00547 2.11645 A8 1.95640 -0.00149 0.00000 -0.00003 -0.00004 1.95636 A9 2.00635 -0.00075 0.00000 -0.00077 -0.00078 2.00557 A10 1.98952 0.00030 0.00000 0.00095 0.00091 1.99043 A11 1.97003 -0.00116 0.00000 -0.00609 -0.00607 1.96396 A12 1.92014 0.00182 0.00000 0.00802 0.00802 1.92816 A13 1.92142 0.00017 0.00000 -0.00199 -0.00200 1.91942 A14 1.81347 -0.00095 0.00000 -0.00268 -0.00269 1.81077 A15 1.83651 -0.00016 0.00000 0.00249 0.00250 1.83901 A16 1.93929 -0.00044 0.00000 -0.00050 -0.00051 1.93878 A17 1.94581 -0.00022 0.00000 -0.00013 -0.00013 1.94567 A18 1.92020 0.00042 0.00000 -0.00314 -0.00315 1.91705 A19 1.86952 0.00021 0.00000 0.00582 0.00582 1.87534 A20 1.89437 0.00006 0.00000 -0.00532 -0.00533 1.88904 A21 1.89287 -0.00003 0.00000 0.00343 0.00344 1.89631 A22 1.49222 -0.00031 0.00000 -0.10459 -0.10459 1.38763 A23 1.92271 -0.00007 0.00000 -0.00022 -0.00022 1.92249 A24 1.92010 0.00010 0.00000 0.00004 0.00004 1.92015 A25 1.95347 0.00024 0.00000 0.00089 0.00089 1.95437 A26 1.89096 -0.00006 0.00000 0.00027 0.00027 1.89123 A27 1.88080 -0.00011 0.00000 -0.00067 -0.00067 1.88013 A28 1.89423 -0.00011 0.00000 -0.00034 -0.00034 1.89388 A29 1.92848 -0.00016 0.00000 -0.00018 -0.00018 1.92830 A30 1.90226 -0.00005 0.00000 0.00104 0.00104 1.90330 A31 1.95623 0.00074 0.00000 0.00096 0.00096 1.95719 A32 1.87688 0.00000 0.00000 0.00048 0.00048 1.87737 A33 1.88771 -0.00042 0.00000 -0.00260 -0.00260 1.88511 A34 1.91057 -0.00014 0.00000 0.00026 0.00026 1.91083 A35 1.87458 -0.00133 0.00000 -0.02518 -0.02518 1.84941 A36 1.96358 0.00017 0.00000 -0.00038 -0.00038 1.96320 A37 1.97657 -0.00122 0.00000 -0.00306 -0.00307 1.97350 A38 1.95849 0.00101 0.00000 0.00340 0.00337 1.96186 A39 1.85905 0.00114 0.00000 0.00933 0.00934 1.86839 A40 1.81764 -0.00006 0.00000 -0.00078 -0.00075 1.81688 A41 1.87821 -0.00099 0.00000 -0.00837 -0.00837 1.86984 A42 1.94361 -0.00215 0.00000 -0.01479 -0.01481 1.92880 A43 1.95096 0.00061 0.00000 0.00608 0.00608 1.95704 A44 1.92782 -0.00076 0.00000 -0.00309 -0.00312 1.92469 A45 1.88606 0.00074 0.00000 0.00270 0.00272 1.88878 A46 1.86947 0.00130 0.00000 0.00520 0.00515 1.87461 A47 1.88283 0.00038 0.00000 0.00455 0.00455 1.88738 A48 3.15550 0.00052 0.00000 0.01774 0.01772 3.17323 A49 3.05758 -0.00223 0.00000 -0.01016 -0.01017 3.04741 D1 -2.92535 0.00081 0.00000 -0.01545 -0.01545 -2.94080 D2 0.90132 -0.00003 0.00000 -0.02156 -0.02156 0.87976 D3 -0.76310 0.00058 0.00000 -0.01648 -0.01647 -0.77957 D4 3.06357 -0.00025 0.00000 -0.02259 -0.02259 3.04098 D5 1.31422 0.00109 0.00000 -0.01214 -0.01214 1.30208 D6 -1.14229 0.00025 0.00000 -0.01825 -0.01825 -1.16055 D7 -0.58899 -0.00037 0.00000 -0.11486 -0.11486 -0.70384 D8 1.49508 -0.00055 0.00000 -0.10792 -0.10792 1.38716 D9 -2.68737 -0.00044 0.00000 -0.10580 -0.10580 -2.79317 D10 -2.76995 -0.00027 0.00000 -0.11639 -0.11638 -2.88633 D11 -0.68588 -0.00045 0.00000 -0.10945 -0.10945 -0.79533 D12 1.41485 -0.00034 0.00000 -0.10733 -0.10733 1.30752 D13 1.42633 -0.00035 0.00000 -0.11553 -0.11553 1.31080 D14 -2.77278 -0.00053 0.00000 -0.10860 -0.10860 -2.88138 D15 -0.67205 -0.00042 0.00000 -0.10647 -0.10648 -0.77853 D16 -3.01772 0.00024 0.00000 -0.02878 -0.02878 -3.04650 D17 -0.93419 0.00018 0.00000 -0.02856 -0.02856 -0.96274 D18 1.17323 0.00027 0.00000 -0.02837 -0.02837 1.14486 D19 -0.83010 -0.00030 0.00000 -0.02839 -0.02839 -0.85849 D20 1.25344 -0.00036 0.00000 -0.02817 -0.02817 1.22527 D21 -2.92233 -0.00028 0.00000 -0.02798 -0.02798 -2.95031 D22 1.23640 -0.00042 0.00000 -0.03270 -0.03271 1.20369 D23 -2.96325 -0.00048 0.00000 -0.03248 -0.03248 -2.99573 D24 -0.85583 -0.00039 0.00000 -0.03229 -0.03229 -0.88812 D25 1.23332 -0.00042 0.00000 -0.02163 -0.02163 1.21168 D26 -2.99110 -0.00054 0.00000 -0.02051 -0.02051 -3.01161 D27 -0.87345 -0.00027 0.00000 -0.01884 -0.01884 -0.89229 D28 -0.86313 0.00013 0.00000 -0.02084 -0.02084 -0.88397 D29 1.19564 0.00001 0.00000 -0.01972 -0.01972 1.17592 D30 -2.96990 0.00027 0.00000 -0.01805 -0.01805 -2.98795 D31 -2.95004 0.00013 0.00000 -0.01720 -0.01720 -2.96724 D32 -0.89126 0.00001 0.00000 -0.01609 -0.01608 -0.90735 D33 1.22638 0.00027 0.00000 -0.01442 -0.01441 1.21197 D34 0.91365 0.00019 0.00000 0.01048 0.01047 0.92412 D35 3.12272 -0.00031 0.00000 0.00324 0.00324 3.12597 D36 -1.11503 -0.00003 0.00000 0.00784 0.00785 -1.10718 D37 -2.93112 0.00084 0.00000 0.01711 0.01710 -2.91402 D38 -0.72205 0.00034 0.00000 0.00987 0.00988 -0.71218 D39 1.32338 0.00062 0.00000 0.01448 0.01448 1.33787 D40 -1.65150 0.00099 0.00000 0.14468 0.14473 -1.50677 D41 2.48915 0.00015 0.00000 0.13564 0.13561 2.62476 D42 0.48711 0.00083 0.00000 0.14078 0.14075 0.62787 D43 1.14801 -0.00049 0.00000 0.04778 0.04777 1.19579 D44 -0.98108 -0.00010 0.00000 0.04447 0.04446 -0.93661 D45 -3.02156 -0.00021 0.00000 0.04009 0.04010 -2.98146 D46 2.09560 0.00045 0.00000 0.07977 0.07977 2.17537 D47 -2.07823 0.00117 0.00000 0.08950 0.08950 -1.98873 D48 0.05256 -0.00028 0.00000 0.07872 0.07871 0.13128 D49 1.04251 -0.00015 0.00000 0.00350 0.00353 1.04604 D50 -3.12907 -0.00028 0.00000 0.00082 0.00083 -3.12825 D51 -1.03248 0.00010 0.00000 0.00851 0.00850 -1.02397 D52 -3.07319 0.00010 0.00000 0.00775 0.00778 -3.06541 D53 -0.96159 -0.00004 0.00000 0.00508 0.00508 -0.95650 D54 1.13501 0.00034 0.00000 0.01276 0.01276 1.14777 D55 -1.13248 0.00012 0.00000 0.00742 0.00743 -1.12505 D56 0.97912 -0.00002 0.00000 0.00475 0.00473 0.98385 D57 3.07571 0.00036 0.00000 0.01243 0.01240 3.08812 Item Value Threshold Converged? Maximum Force 0.003150 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.430334 0.001800 NO RMS Displacement 0.122035 0.001200 NO Predicted change in Energy=-1.143909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037242 0.108582 0.055274 2 6 0 0.450534 0.298821 1.515363 3 6 0 1.825503 0.145973 1.931366 4 1 0 2.535330 0.747929 1.355155 5 1 0 1.962486 0.328894 3.001045 6 1 0 -0.285934 -0.109764 2.206141 7 6 0 -1.401929 0.590205 -0.215190 8 1 0 -2.071089 0.314613 0.607766 9 1 0 -1.446486 1.676357 -0.323926 10 1 0 -1.781818 0.129709 -1.135307 11 6 0 1.007235 0.810553 -0.910147 12 1 0 0.633998 0.739417 -1.938601 13 1 0 1.095909 1.870561 -0.647757 14 1 0 2.005858 0.361690 -0.886106 15 6 0 0.073550 -1.430195 -0.182999 16 1 0 -0.736137 -1.923778 0.370080 17 1 0 -0.083889 -1.631181 -1.250089 18 1 0 1.021760 -1.874927 0.136357 19 1 0 2.212600 -1.032945 1.743305 20 8 0 2.766107 -2.332797 1.587900 21 6 0 2.420296 -3.030646 2.725497 22 1 0 1.877698 -3.979180 2.496158 23 6 0 3.635258 -3.404425 3.597741 24 1 0 4.168484 -2.500919 3.922298 25 1 0 3.343327 -3.971847 4.493495 26 1 0 4.343699 -4.015077 3.021992 27 1 0 1.710393 -2.461005 3.375922 28 35 0 -0.204973 2.536039 2.079927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529333 0.000000 3 C 2.592103 1.444632 0.000000 4 H 2.887715 2.138630 1.094634 0.000000 5 H 3.525998 2.119942 1.093818 1.792399 0.000000 6 H 2.185942 1.089266 2.144544 3.069094 2.424806 7 C 1.541533 2.551732 3.901457 4.241800 4.661731 8 H 2.189236 2.680031 4.118712 4.686731 4.690172 9 H 2.191612 2.979811 4.258442 4.419972 4.948957 10 H 2.174146 3.469588 4.734714 5.022187 5.582911 11 C 1.538079 2.540647 3.030747 2.733238 4.054864 12 H 2.174767 3.486782 4.092494 3.803151 5.131619 13 H 2.172464 2.750630 3.187223 2.709962 4.054806 14 H 2.196750 2.861824 2.831468 2.335116 3.887531 15 C 1.557539 2.452763 3.166100 3.629118 4.098855 16 H 2.197203 2.767636 3.644652 4.337152 4.390794 17 H 2.178398 3.414416 4.114087 4.394060 5.108980 18 H 2.215888 2.636880 2.819946 3.264312 3.734732 19 H 2.980724 2.220459 1.255014 1.851033 1.870581 20 O 3.969380 3.506075 2.673389 3.098113 3.118876 21 C 4.760650 4.053362 3.327962 4.021032 3.401768 22 H 5.104409 4.615198 4.163965 4.907130 4.338387 23 C 6.151098 5.309689 4.319415 4.845728 4.134233 24 H 6.231414 5.239755 4.057019 4.451115 3.704453 25 H 6.875893 5.956185 5.081805 5.725236 4.757153 26 H 6.659696 6.003032 4.984488 5.360483 4.953857 27 H 4.519835 3.558871 2.982671 3.880885 2.826237 28 Br 3.170242 2.398659 3.139637 3.351402 3.227665 6 7 8 9 10 6 H 0.000000 7 C 2.756492 0.000000 8 H 2.433450 1.095894 0.000000 9 H 3.307317 1.092490 1.764235 0.000000 10 H 3.668827 1.096808 1.776561 1.778456 0.000000 11 C 3.497216 2.517059 3.467866 2.667212 2.879768 12 H 4.329696 2.671593 3.739244 2.795255 2.617861 13 H 3.738437 2.840003 3.745289 2.570283 3.398468 14 H 3.877701 3.480712 4.342277 3.736720 3.802947 15 C 2.753317 2.502017 2.875611 3.461363 2.604339 16 H 2.620010 2.665695 2.617056 3.734596 2.752534 17 H 3.781673 2.782588 3.344653 3.695166 2.448851 18 H 3.018256 3.474872 3.818642 4.349221 3.673656 19 H 2.703545 4.419858 4.631993 5.000267 5.059007 20 O 3.826102 5.400704 5.600707 6.121629 5.844948 21 C 4.015590 6.030557 5.987327 6.812258 6.523145 22 H 4.442724 6.243929 6.131526 7.140601 6.592615 23 C 5.307267 7.474541 7.438655 8.186449 8.014771 24 H 5.338975 7.596272 7.605630 8.185838 8.240489 25 H 5.772280 8.093299 7.923922 8.834708 8.647155 26 H 6.111513 8.043645 8.107048 8.781449 8.484359 27 H 3.298794 5.647346 5.446682 6.385336 6.265662 28 Br 2.650048 3.238293 3.253365 2.838824 4.314464 11 12 13 14 15 11 C 0.000000 12 H 1.096395 0.000000 13 H 1.095596 1.777393 0.000000 14 H 1.095128 1.769865 1.778064 0.000000 15 C 2.534060 2.846657 3.486576 2.727458 0.000000 16 H 3.486386 3.781519 4.334673 3.784165 1.097776 17 H 2.695955 2.570826 3.743918 2.910508 1.097206 18 H 2.882219 3.360150 3.827404 2.648837 1.094933 19 H 3.448507 4.380603 3.923586 2.983546 2.905855 20 O 4.383437 5.140098 5.045389 3.736167 3.346736 21 C 5.474437 6.257639 6.095464 4.972261 4.065466 22 H 5.941562 6.593864 6.686918 5.504479 4.114628 23 C 6.707727 7.538573 7.231738 6.078112 5.556739 24 H 6.656716 7.572483 7.031071 5.999352 5.896473 25 H 7.584723 8.420709 8.100439 7.036226 6.246682 26 H 7.062607 7.808623 7.658717 6.316235 5.931928 27 H 5.437638 6.296465 5.943908 5.120525 4.050647 28 Br 3.658866 4.481104 3.094417 4.291028 4.574869 16 17 18 19 20 16 H 0.000000 17 H 1.770872 0.000000 18 H 1.774040 1.790002 0.000000 19 H 3.372593 3.819968 2.170095 0.000000 20 O 3.730429 4.082760 2.315031 1.421315 0.000000 21 C 4.090993 4.902523 3.161524 2.235766 1.378661 22 H 3.946774 4.836868 3.275541 3.059289 2.079610 23 C 5.631981 6.362225 4.599012 3.329686 2.437882 24 H 6.083309 6.752237 4.962568 3.275429 2.728431 25 H 6.151355 7.086133 5.363897 4.180818 3.385580 26 H 6.100075 6.598271 4.893098 3.881976 2.715784 27 H 3.912698 5.030708 3.363403 2.226433 2.080383 28 Br 4.805796 5.335671 4.973828 4.323843 5.724944 21 22 23 24 25 21 C 0.000000 22 H 1.116569 0.000000 23 C 1.541639 2.152404 0.000000 24 H 2.183827 3.076821 1.098176 0.000000 25 H 2.205371 2.477393 1.099803 1.780669 0.000000 26 H 2.180939 2.521696 1.098304 1.770290 1.779869 27 H 1.118707 1.762621 2.155076 2.518398 2.489596 28 Br 6.188439 6.852652 7.234656 6.920433 7.795404 26 27 28 26 H 0.000000 27 H 3.078102 0.000000 28 Br 8.030880 5.506239 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 -0.641269 1.430952 -0.020965 2 6 0 -0.268835 -0.037709 -0.228786 3 6 0 0.677842 -0.700961 0.637737 4 1 0 0.442271 -0.616365 1.703369 5 1 0 0.826536 -1.751067 0.370146 6 1 0 -0.181712 -0.292850 -1.284159 7 6 0 -1.860809 1.852528 -0.864363 8 1 0 -1.818832 1.410819 -1.866418 9 1 0 -2.797054 1.529778 -0.403047 10 1 0 -1.880298 2.943969 -0.970963 11 6 0 -0.901910 1.751095 1.460676 12 1 0 -1.259560 2.782040 1.567080 13 1 0 -1.667435 1.077215 1.860910 14 1 0 0.003749 1.648085 2.067698 15 6 0 0.588150 2.240688 -0.529671 16 1 0 0.676793 2.159508 -1.620847 17 1 0 0.443879 3.300984 -0.287142 18 1 0 1.525747 1.889063 -0.086783 19 1 0 1.810340 -0.169127 0.539457 20 8 0 3.137579 0.338579 0.511019 21 6 0 3.764256 -0.297079 -0.539657 22 1 0 4.203184 0.421542 -1.272905 23 6 0 4.902613 -1.233067 -0.087193 24 1 0 4.515624 -2.015280 0.579420 25 1 0 5.400268 -1.721385 -0.937752 26 1 0 5.659519 -0.668348 0.473572 27 1 0 3.055893 -0.910946 -1.150309 28 35 0 -2.331993 -1.250427 -0.066747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1439089 0.3820679 0.3144055 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 815.0039916520 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.46D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.002022 0.002034 0.001187 Ang= -0.36 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12718443. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1578 235. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2055 1928. Error on total polarization charges = 0.01162 SCF Done: E(RB3LYP) = -2962.69969690 A.U. after 12 cycles NFock= 12 Conv=0.24D-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 0.19724187D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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= 3.07D+02 1.47D+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= 3.83D+01 1.10D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 7.81D-01 9.06D-02. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.83D-03 4.78D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.74D-06 1.81D-04. 42 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 1.17D-09 3.34D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 7.60D-13 9.15D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 5.87D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 466 with 87 vectors. Isotropic polarizability for W= 0.000000 179.84 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. 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 0.000026809 -0.000026247 0.000112832 2 6 0.000630000 -0.000678174 -0.000251370 3 6 -0.000711741 0.000673133 0.000051892 4 1 -0.000008330 -0.000074277 -0.000045400 5 1 0.000114840 -0.000005138 0.000022570 6 1 -0.000164751 0.000478869 0.000153286 7 6 -0.000171235 0.000207160 -0.000072667 8 1 -0.000627665 -0.001069667 -0.000504655 9 1 -0.000082501 -0.000052017 0.000413973 10 1 0.000068866 0.000335776 -0.000209534 11 6 0.000034605 -0.000173649 -0.000184589 12 1 0.000079159 -0.000140995 -0.000001947 13 1 0.000052856 0.000036393 -0.000128338 14 1 0.000042048 0.000126357 0.000071225 15 6 -0.000101060 -0.000093476 0.000197715 16 1 0.000111180 -0.000002997 0.000062207 17 1 -0.000099507 -0.000016650 0.000009424 18 1 -0.000140534 -0.000026367 -0.000141733 19 1 0.000247734 -0.000554630 0.000063349 20 8 0.000418137 0.000440101 0.000382030 21 6 -0.000130979 -0.000190042 -0.000010613 22 1 -0.000044664 0.000030395 -0.000132173 23 6 0.000166529 0.000090605 -0.000229625 24 1 -0.000321557 0.000082883 -0.000072426 25 1 0.000019169 -0.000011003 -0.000003511 26 1 -0.000224675 0.000174777 -0.000008593 27 1 0.000021550 -0.000031187 -0.000038255 28 35 0.000795720 0.000470070 0.000494925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001069667 RMS 0.000289078 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001186209 RMS 0.000303029 Search for a saddle point. Step number 17 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05506 -0.00146 0.00112 0.00176 0.00317 Eigenvalues --- 0.00332 0.00402 0.00838 0.01306 0.02031 Eigenvalues --- 0.02381 0.03559 0.03958 0.04250 0.04507 Eigenvalues --- 0.04517 0.04535 0.04611 0.04727 0.04800 Eigenvalues --- 0.04893 0.05138 0.05285 0.05314 0.05585 Eigenvalues --- 0.06059 0.06317 0.06641 0.08546 0.08738 Eigenvalues --- 0.09049 0.09324 0.10151 0.10611 0.12061 Eigenvalues --- 0.12114 0.12249 0.12482 0.12659 0.12668 Eigenvalues --- 0.13025 0.13991 0.14478 0.14826 0.15385 Eigenvalues --- 0.16343 0.16785 0.17740 0.18227 0.19219 Eigenvalues --- 0.22689 0.23870 0.26075 0.26194 0.27196 Eigenvalues --- 0.27393 0.27910 0.28464 0.31769 0.32506 Eigenvalues --- 0.33038 0.33067 0.33250 0.33611 0.33632 Eigenvalues --- 0.33743 0.33872 0.33908 0.34052 0.34341 Eigenvalues --- 0.34580 0.34708 0.34983 0.35307 0.41194 Eigenvalues --- 0.44183 0.53883 0.69128 Eigenvectors required to have negative eigenvalues: R20 R9 D43 D34 R5 1 0.71694 -0.37160 -0.19033 0.18968 0.18702 D44 D38 D45 A22 D5 1 -0.16598 -0.16343 -0.15797 -0.11142 -0.10355 RFO step: Lambda0=3.941819318D-06 Lambda=-1.61813820D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13793520 RMS(Int)= 0.03620733 Iteration 2 RMS(Cart)= 0.12173476 RMS(Int)= 0.00800810 Iteration 3 RMS(Cart)= 0.02645329 RMS(Int)= 0.00023093 Iteration 4 RMS(Cart)= 0.00039770 RMS(Int)= 0.00002426 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00002426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89002 -0.00005 0.00000 0.00063 0.00063 2.89065 R2 2.91308 -0.00005 0.00000 -0.00043 -0.00043 2.91265 R3 2.90655 0.00022 0.00000 0.00087 0.00087 2.90742 R4 2.94332 0.00011 0.00000 -0.00310 -0.00310 2.94022 R5 2.72996 -0.00052 0.00000 0.00298 0.00298 2.73294 R6 2.05841 0.00003 0.00000 -0.00031 -0.00031 2.05811 R7 2.06856 -0.00002 0.00000 0.00117 0.00117 2.06973 R8 2.06702 0.00004 0.00000 0.00036 0.00036 2.06737 R9 2.37163 0.00002 0.00000 -0.01383 -0.01383 2.35780 R10 2.07094 0.00003 0.00000 0.00152 0.00152 2.07246 R11 2.06451 -0.00009 0.00000 -0.00070 -0.00070 2.06381 R12 2.07267 0.00001 0.00000 -0.00007 -0.00007 2.07260 R13 6.14797 0.00100 0.00000 0.24774 0.24774 6.39571 R14 2.07189 -0.00002 0.00000 0.00019 0.00019 2.07207 R15 2.07038 0.00001 0.00000 -0.00014 -0.00014 2.07024 R16 2.06949 -0.00001 0.00000 0.00027 0.00027 2.06976 R17 2.07450 -0.00005 0.00000 -0.00002 -0.00002 2.07448 R18 2.07342 0.00001 0.00000 -0.00011 -0.00011 2.07331 R19 2.06912 -0.00015 0.00000 -0.00132 -0.00132 2.06780 R20 2.68590 -0.00057 0.00000 0.01770 0.01770 2.70360 R21 2.60529 -0.00033 0.00000 -0.00259 -0.00259 2.60270 R22 2.11001 0.00002 0.00000 0.00174 0.00174 2.11175 R23 2.91328 -0.00055 0.00000 -0.00279 -0.00279 2.91048 R24 2.11405 -0.00005 0.00000 0.00311 0.00311 2.11717 R25 2.07525 -0.00011 0.00000 -0.00194 -0.00194 2.07331 R26 2.07833 0.00000 0.00000 -0.00006 -0.00006 2.07827 R27 2.07549 -0.00024 0.00000 -0.00066 -0.00066 2.07483 A1 1.96161 -0.00061 0.00000 -0.00606 -0.00607 1.95554 A2 1.95202 0.00013 0.00000 0.00530 0.00530 1.95733 A3 1.83656 0.00033 0.00000 0.00185 0.00186 1.83842 A4 1.91352 0.00028 0.00000 0.00606 0.00607 1.91959 A5 1.87925 0.00010 0.00000 0.00085 0.00086 1.88011 A6 1.91790 -0.00023 0.00000 -0.00868 -0.00868 1.90922 A7 2.11645 0.00119 0.00000 0.01094 0.01091 2.12736 A8 1.95636 -0.00054 0.00000 -0.00112 -0.00114 1.95522 A9 2.00557 -0.00022 0.00000 -0.00267 -0.00269 2.00287 A10 1.99043 0.00013 0.00000 -0.00023 -0.00019 1.99024 A11 1.96396 -0.00027 0.00000 -0.00636 -0.00648 1.95748 A12 1.92816 0.00052 0.00000 0.01406 0.01404 1.94220 A13 1.91942 0.00004 0.00000 -0.00406 -0.00405 1.91537 A14 1.81077 -0.00038 0.00000 -0.00760 -0.00758 1.80319 A15 1.83901 -0.00005 0.00000 0.00491 0.00491 1.84392 A16 1.93878 -0.00045 0.00000 -0.00106 -0.00107 1.93771 A17 1.94567 -0.00028 0.00000 0.00202 0.00202 1.94770 A18 1.91705 0.00057 0.00000 -0.00044 -0.00044 1.91660 A19 1.87534 0.00021 0.00000 0.00324 0.00324 1.87857 A20 1.88904 0.00003 0.00000 -0.00494 -0.00494 1.88410 A21 1.89631 -0.00008 0.00000 0.00107 0.00108 1.89738 A22 1.38763 -0.00033 0.00000 -0.08792 -0.08792 1.29971 A23 1.92249 -0.00004 0.00000 -0.00157 -0.00158 1.92090 A24 1.92015 0.00020 0.00000 0.00708 0.00708 1.92723 A25 1.95437 0.00001 0.00000 -0.00383 -0.00383 1.95054 A26 1.89123 -0.00003 0.00000 0.00202 0.00201 1.89324 A27 1.88013 -0.00002 0.00000 -0.00142 -0.00143 1.87870 A28 1.89388 -0.00012 0.00000 -0.00229 -0.00229 1.89160 A29 1.92830 -0.00002 0.00000 0.00444 0.00445 1.93275 A30 1.90330 -0.00001 0.00000 0.00066 0.00065 1.90395 A31 1.95719 0.00016 0.00000 -0.00909 -0.00909 1.94810 A32 1.87737 -0.00000 0.00000 0.00052 0.00051 1.87788 A33 1.88511 -0.00008 0.00000 0.00364 0.00365 1.88876 A34 1.91083 -0.00005 0.00000 0.00019 0.00017 1.91101 A35 1.84941 -0.00001 0.00000 0.00128 0.00128 1.85068 A36 1.96320 -0.00003 0.00000 -0.00122 -0.00122 1.96199 A37 1.97350 -0.00047 0.00000 0.00414 0.00413 1.97763 A38 1.96186 0.00021 0.00000 0.00063 0.00062 1.96248 A39 1.86839 0.00041 0.00000 -0.00350 -0.00349 1.86489 A40 1.81688 -0.00005 0.00000 -0.00373 -0.00373 1.81315 A41 1.86984 -0.00003 0.00000 0.00307 0.00306 1.87290 A42 1.92880 -0.00042 0.00000 0.00637 0.00638 1.93517 A43 1.95704 0.00013 0.00000 -0.00159 -0.00159 1.95545 A44 1.92469 -0.00014 0.00000 -0.00230 -0.00231 1.92239 A45 1.88878 0.00012 0.00000 -0.00449 -0.00449 1.88429 A46 1.87461 0.00026 0.00000 0.00119 0.00119 1.87581 A47 1.88738 0.00007 0.00000 0.00080 0.00079 1.88817 A48 3.17323 -0.00029 0.00000 -0.02034 -0.02029 3.15294 A49 3.04741 -0.00076 0.00000 -0.00948 -0.00946 3.03796 D1 -2.94080 0.00040 0.00000 -0.04182 -0.04181 -2.98261 D2 0.87976 -0.00007 0.00000 -0.05061 -0.05061 0.82914 D3 -0.77957 0.00040 0.00000 -0.03435 -0.03436 -0.81393 D4 3.04098 -0.00006 0.00000 -0.04315 -0.04316 2.99782 D5 1.30208 0.00039 0.00000 -0.04083 -0.04082 1.26126 D6 -1.16055 -0.00007 0.00000 -0.04962 -0.04963 -1.21018 D7 -0.70384 -0.00026 0.00000 -0.07649 -0.07650 -0.78035 D8 1.38716 -0.00048 0.00000 -0.07176 -0.07176 1.31540 D9 -2.79317 -0.00038 0.00000 -0.06938 -0.06939 -2.86257 D10 -2.88633 -0.00019 0.00000 -0.08357 -0.08356 -2.96990 D11 -0.79533 -0.00041 0.00000 -0.07883 -0.07883 -0.87415 D12 1.30752 -0.00031 0.00000 -0.07646 -0.07645 1.23107 D13 1.31080 -0.00013 0.00000 -0.07706 -0.07706 1.23374 D14 -2.88138 -0.00035 0.00000 -0.07232 -0.07232 -2.95370 D15 -0.77853 -0.00025 0.00000 -0.06995 -0.06995 -0.84848 D16 -3.04650 0.00017 0.00000 -0.01703 -0.01705 -3.06355 D17 -0.96274 0.00023 0.00000 -0.01109 -0.01110 -0.97384 D18 1.14486 0.00022 0.00000 -0.01167 -0.01169 1.13317 D19 -0.85849 -0.00032 0.00000 -0.01654 -0.01653 -0.87502 D20 1.22527 -0.00026 0.00000 -0.01060 -0.01058 1.21469 D21 -2.95031 -0.00027 0.00000 -0.01118 -0.01117 -2.96148 D22 1.20369 -0.00017 0.00000 -0.01706 -0.01706 1.18664 D23 -2.99573 -0.00011 0.00000 -0.01112 -0.01111 -3.00684 D24 -0.88812 -0.00012 0.00000 -0.01170 -0.01170 -0.89983 D25 1.21168 -0.00029 0.00000 -0.06563 -0.06564 1.14604 D26 -3.01161 -0.00031 0.00000 -0.06198 -0.06198 -3.07359 D27 -0.89229 -0.00029 0.00000 -0.06722 -0.06722 -0.95951 D28 -0.88397 0.00019 0.00000 -0.05999 -0.05999 -0.94396 D29 1.17592 0.00017 0.00000 -0.05633 -0.05633 1.11959 D30 -2.98795 0.00020 0.00000 -0.06158 -0.06156 -3.04951 D31 -2.96724 -0.00007 0.00000 -0.06286 -0.06287 -3.03011 D32 -0.90735 -0.00009 0.00000 -0.05921 -0.05921 -0.96656 D33 1.21197 -0.00007 0.00000 -0.06445 -0.06445 1.14752 D34 0.92412 -0.00002 0.00000 0.00610 0.00610 0.93022 D35 3.12597 -0.00008 0.00000 -0.00514 -0.00511 3.12086 D36 -1.10718 0.00002 0.00000 0.00627 0.00623 -1.10095 D37 -2.91402 0.00036 0.00000 0.01587 0.01587 -2.89815 D38 -0.71218 0.00030 0.00000 0.00463 0.00466 -0.70751 D39 1.33787 0.00040 0.00000 0.01604 0.01600 1.35387 D40 -1.50677 0.00043 0.00000 0.42716 0.42699 -1.07977 D41 2.62476 0.00035 0.00000 0.43114 0.43117 3.05593 D42 0.62787 0.00059 0.00000 0.43753 0.43767 1.06554 D43 1.19579 -0.00093 0.00000 0.02592 0.02592 1.22171 D44 -0.93661 -0.00044 0.00000 0.02196 0.02196 -0.91466 D45 -2.98146 -0.00048 0.00000 0.02156 0.02157 -2.95989 D46 2.17537 0.00023 0.00000 -0.11826 -0.11826 2.05710 D47 -1.98873 0.00040 0.00000 -0.12071 -0.12071 -2.10943 D48 0.13128 0.00017 0.00000 -0.11311 -0.11310 0.01817 D49 1.04604 0.00004 0.00000 0.03033 0.03034 1.07638 D50 -3.12825 -0.00001 0.00000 0.02797 0.02797 -3.10028 D51 -1.02397 0.00007 0.00000 0.02632 0.02633 -0.99765 D52 -3.06541 -0.00001 0.00000 0.02899 0.02899 -3.03642 D53 -0.95650 -0.00006 0.00000 0.02662 0.02662 -0.92989 D54 1.14777 0.00002 0.00000 0.02497 0.02497 1.17274 D55 -1.12505 0.00011 0.00000 0.02454 0.02454 -1.10052 D56 0.98385 0.00006 0.00000 0.02217 0.02216 1.00601 D57 3.08812 0.00014 0.00000 0.02053 0.02052 3.10864 Item Value Threshold Converged? Maximum Force 0.001186 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 1.021116 0.001800 NO RMS Displacement 0.270048 0.001200 NO Predicted change in Energy=-1.226091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078558 0.073224 0.116383 2 6 0 0.563310 0.392681 1.531601 3 6 0 1.963885 0.343739 1.888690 4 1 0 2.611226 0.941417 1.238065 5 1 0 2.133192 0.620504 2.933481 6 1 0 -0.114957 0.008390 2.292141 7 6 0 -1.413491 0.409755 -0.073779 8 1 0 -2.007766 0.058381 0.778348 9 1 0 -1.573996 1.485921 -0.167766 10 1 0 -1.793521 -0.082882 -0.976994 11 6 0 0.919010 0.783712 -0.958772 12 1 0 0.495139 0.595883 -1.952427 13 1 0 0.928132 1.865167 -0.784005 14 1 0 1.954320 0.426378 -0.966582 15 6 0 0.239895 -1.466769 -0.035971 16 1 0 -0.437109 -1.997867 0.645712 17 1 0 -0.026822 -1.755882 -1.060185 18 1 0 1.263479 -1.788126 0.179319 19 1 0 2.421935 -0.810525 1.767824 20 8 0 3.073750 -2.078594 1.649559 21 6 0 2.417715 -2.925778 2.514906 22 1 0 1.932227 -3.782374 1.986393 23 6 0 3.338476 -3.529625 3.591784 24 1 0 3.769275 -2.742990 4.223729 25 1 0 2.802975 -4.234046 4.244875 26 1 0 4.171720 -4.066209 3.119253 27 1 0 1.569555 -2.421919 3.045893 28 35 0 -0.165100 2.639092 1.961183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529666 0.000000 3 C 2.601674 1.446209 0.000000 4 H 2.902816 2.140383 1.095254 0.000000 5 H 3.529459 2.117003 1.094007 1.790513 0.000000 6 H 2.185309 1.089104 2.144019 3.068174 2.416645 7 C 1.541306 2.546621 3.906701 4.266375 4.654782 8 H 2.188873 2.699921 4.133800 4.725059 4.701926 9 H 2.192576 2.941275 4.248552 4.448476 4.910186 10 H 2.173597 3.474746 4.744708 5.035621 5.586201 11 C 1.538542 2.545856 3.064862 2.777509 4.080503 12 H 2.174095 3.490615 4.120069 3.844016 5.153244 13 H 2.177966 2.768275 3.245124 2.788349 4.101348 14 H 2.194543 2.859540 2.856484 2.357384 3.908986 15 C 1.555898 2.453453 3.155060 3.611889 4.093767 16 H 2.198981 2.738678 3.576714 4.275818 4.323911 17 H 2.177394 3.417884 4.131245 4.417767 5.124669 18 H 2.207402 2.659854 2.820880 3.223006 3.760759 19 H 2.999948 2.226655 1.247695 1.840048 1.868147 20 O 3.994011 3.524688 2.675197 3.082810 3.133406 21 C 4.496508 3.926561 3.359740 4.077127 3.582217 22 H 4.668904 4.417222 4.127391 4.830655 4.508070 23 C 5.973776 5.227847 4.448929 5.104811 4.371457 24 H 6.198609 5.230507 4.270800 4.881610 3.956589 25 H 6.558923 5.812449 5.216493 5.988580 5.072970 26 H 6.550275 5.951719 5.082957 5.572281 5.114234 27 H 4.126844 3.350759 3.023819 3.957948 3.096233 28 Br 3.169595 2.400309 3.131530 3.333615 3.209705 6 7 8 9 10 6 H 0.000000 7 C 2.728528 0.000000 8 H 2.424210 1.096698 0.000000 9 H 3.219167 1.092121 1.766680 0.000000 10 H 3.676024 1.096773 1.774002 1.778815 0.000000 11 C 3.498378 2.522621 3.479900 2.708111 2.847655 12 H 4.328247 2.684555 3.743070 2.873762 2.578790 13 H 3.741435 2.847077 3.784828 2.604655 3.352542 14 H 3.882770 3.484183 4.344920 3.769583 3.782297 15 C 2.778870 2.501291 2.835697 3.467844 2.633523 16 H 2.615259 2.695854 2.590890 3.753802 2.853102 17 H 3.789262 2.754238 3.255133 3.701275 2.434558 18 H 3.097027 3.472882 3.803876 4.346391 3.686484 19 H 2.716864 4.426181 4.621289 4.998764 5.082673 20 O 3.864746 5.412680 5.580992 6.132697 5.879793 21 C 3.882447 5.701335 5.612996 6.526376 6.165220 22 H 4.319066 5.745614 5.633322 6.684978 6.029021 23 C 5.112027 7.178876 7.026486 7.963811 7.687077 24 H 5.136962 7.434342 7.286462 8.106754 8.066499 25 H 5.506883 7.615396 7.320176 8.446733 8.101103 26 H 5.971772 7.837365 7.789616 8.639669 8.260159 27 H 3.051578 5.162296 4.908246 5.956571 5.741515 28 Br 2.651913 3.266420 3.384462 2.801289 4.323631 11 12 13 14 15 11 C 0.000000 12 H 1.096493 0.000000 13 H 1.095524 1.778701 0.000000 14 H 1.095270 1.769133 1.776657 0.000000 15 C 2.525355 2.827098 3.483536 2.718326 0.000000 16 H 3.485772 3.787737 4.339471 3.767677 1.097767 17 H 2.711903 2.568917 3.755024 2.948889 1.097149 18 H 2.833418 3.289101 3.793020 2.587350 1.094233 19 H 3.497814 4.419366 3.987808 3.037363 2.906137 20 O 4.431601 5.174588 5.106776 3.791068 3.353517 21 C 5.298384 6.004620 6.004568 4.855147 3.657675 22 H 5.527182 6.062067 6.370089 5.141415 3.509412 23 C 6.720583 7.472794 7.352623 6.192297 5.197806 24 H 6.886215 7.746802 7.374592 6.346518 5.677175 25 H 7.470285 8.189071 8.124351 7.042660 5.705511 26 H 7.122649 7.808603 7.806248 6.464847 5.672017 27 H 5.170746 5.936725 5.784346 4.935666 3.489728 28 Br 3.625447 4.463963 3.054534 4.237907 4.583747 16 17 18 19 20 16 H 0.000000 17 H 1.771150 0.000000 18 H 1.775814 1.789493 0.000000 19 H 3.292879 3.858464 2.195695 0.000000 20 O 3.652446 4.130424 2.350119 1.430681 0.000000 21 C 3.536231 4.486167 2.842795 2.243312 1.377291 22 H 3.255095 4.150443 2.773043 3.019846 2.078316 23 C 5.027988 6.009343 4.356988 3.400055 2.438813 24 H 5.572351 6.580614 4.852632 3.403118 2.748005 25 H 5.334100 6.503285 4.988118 4.242814 3.384518 26 H 5.624744 6.358700 4.721307 3.935427 2.704838 27 H 3.157118 4.455547 2.951716 2.226343 2.080919 28 Br 4.827612 5.335126 4.981580 4.316247 5.730952 21 22 23 24 25 21 C 0.000000 22 H 1.117489 0.000000 23 C 1.540161 2.149116 0.000000 24 H 2.186367 3.075832 1.097150 0.000000 25 H 2.202903 2.462306 1.099773 1.776917 0.000000 26 H 2.177693 2.525720 1.097954 1.769955 1.780072 27 H 1.120356 1.762075 2.157334 2.515781 2.498537 28 Br 6.159978 6.755341 7.279214 7.040257 7.827180 26 27 28 26 H 0.000000 27 H 3.079014 0.000000 28 Br 8.069088 5.458888 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 -0.515449 1.397457 -0.036413 2 6 0 -0.254807 -0.103365 -0.175984 3 6 0 0.575804 -0.825068 0.762498 4 1 0 0.281237 -0.696383 1.809519 5 1 0 0.637179 -1.891043 0.524206 6 1 0 -0.132706 -0.401704 -1.216288 7 6 0 -1.600381 1.889587 -1.014348 8 1 0 -1.444604 1.473082 -2.016847 9 1 0 -2.600035 1.596859 -0.686127 10 1 0 -1.561881 2.982873 -1.092802 11 6 0 -0.888533 1.789881 1.403698 12 1 0 -1.144893 2.855029 1.448839 13 1 0 -1.752596 1.210029 1.746246 14 1 0 -0.059805 1.618178 2.098929 15 6 0 0.823518 2.085846 -0.428980 16 1 0 1.053354 1.913198 -1.488441 17 1 0 0.726460 3.168884 -0.282885 18 1 0 1.660064 1.710378 0.168146 19 1 0 1.751265 -0.407239 0.741255 20 8 0 3.121817 -0.006591 0.830228 21 6 0 3.662522 -0.220348 -0.418321 22 1 0 4.024500 0.724192 -0.893291 23 6 0 4.851645 -1.199111 -0.408077 24 1 0 4.540344 -2.188835 -0.051319 25 1 0 5.293293 -1.322390 -1.407702 26 1 0 5.634842 -0.835499 0.270076 27 1 0 2.910490 -0.617107 -1.147860 28 35 0 -2.420484 -1.135116 -0.093426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1921644 0.3795723 0.3203118 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 817.6261789672 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.45D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999722 -0.012979 0.005427 0.018907 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= 12533808. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1193 1134. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 928 182. Error on total polarization charges = 0.01162 SCF Done: E(RB3LYP) = -2962.69990830 A.U. after 13 cycles NFock= 13 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 0.19726801D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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=218439530. 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= 3.17D+02 1.50D+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= 4.07D+01 1.31D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 8.32D-01 9.07D-02. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.87D-03 3.89D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.80D-06 1.46D-04. 40 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 1.15D-09 3.09D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 7.28D-13 7.83D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 5.63D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 464 with 87 vectors. Isotropic polarizability for W= 0.000000 179.93 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. 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 -0.000003602 0.000106185 0.000122414 2 6 0.000383344 -0.000465052 0.000108469 3 6 -0.000359739 0.000717457 0.000122230 4 1 -0.000272423 -0.000061684 -0.000177804 5 1 0.000192559 -0.000032485 -0.000043188 6 1 -0.000113478 0.000386154 0.000100222 7 6 -0.000076612 -0.000020042 -0.000253266 8 1 -0.000205859 -0.000677749 -0.000288823 9 1 0.000048605 0.000092454 0.000257584 10 1 0.000063372 0.000236351 -0.000180896 11 6 0.000089416 0.000079224 0.000008713 12 1 0.000120987 0.000077896 0.000032317 13 1 -0.000278998 -0.000049525 0.000111274 14 1 0.000013890 0.000109292 0.000124660 15 6 -0.000151959 -0.000076359 0.000148327 16 1 0.000349644 0.000072824 -0.000111580 17 1 0.000032047 0.000062091 -0.000082276 18 1 0.000234072 -0.000337440 0.000235711 19 1 -0.000236630 -0.000630553 -0.000054990 20 8 0.000044595 -0.000575675 0.000198183 21 6 -0.000723844 -0.000011931 -0.001065439 22 1 -0.000293573 0.000007652 0.000157990 23 6 0.000368747 0.000115008 0.000533912 24 1 0.000286439 0.000844601 -0.000128983 25 1 -0.000041608 -0.000150941 -0.000130251 26 1 -0.000143800 -0.000021028 -0.000005171 27 1 0.000289190 -0.000038420 0.000021811 28 35 0.000385217 0.000241695 0.000238849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065439 RMS 0.000289679 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002581588 RMS 0.000529153 Search for a saddle point. Step number 18 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05364 -0.00065 0.00152 0.00191 0.00304 Eigenvalues --- 0.00310 0.00392 0.00779 0.01205 0.01963 Eigenvalues --- 0.02376 0.02830 0.04039 0.04177 0.04488 Eigenvalues --- 0.04516 0.04557 0.04571 0.04720 0.04768 Eigenvalues --- 0.04843 0.04867 0.05050 0.05306 0.05454 Eigenvalues --- 0.05736 0.06233 0.06386 0.08383 0.08679 Eigenvalues --- 0.08751 0.09116 0.10148 0.10626 0.11906 Eigenvalues --- 0.12182 0.12246 0.12342 0.12600 0.12762 Eigenvalues --- 0.13096 0.13973 0.14184 0.14716 0.14963 Eigenvalues --- 0.16365 0.16565 0.17150 0.17896 0.18962 Eigenvalues --- 0.21568 0.23317 0.26026 0.26381 0.26833 Eigenvalues --- 0.27061 0.27717 0.27996 0.31560 0.32549 Eigenvalues --- 0.33065 0.33214 0.33270 0.33610 0.33621 Eigenvalues --- 0.33757 0.33844 0.33992 0.34077 0.34298 Eigenvalues --- 0.34483 0.34682 0.35059 0.35279 0.39710 Eigenvalues --- 0.41608 0.58240 0.65122 Eigenvectors required to have negative eigenvalues: R20 R9 D43 D34 R5 1 0.71351 -0.35380 -0.19743 0.19115 0.18720 D44 D45 D38 D36 D5 1 -0.17550 -0.16224 -0.16156 0.11467 -0.11397 RFO step: Lambda0=5.973329628D-07 Lambda=-1.29516845D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.913 Iteration 1 RMS(Cart)= 0.23863853 RMS(Int)= 0.04784939 Iteration 2 RMS(Cart)= 0.13278109 RMS(Int)= 0.01673251 Iteration 3 RMS(Cart)= 0.05794948 RMS(Int)= 0.00170021 Iteration 4 RMS(Cart)= 0.00246956 RMS(Int)= 0.00025236 Iteration 5 RMS(Cart)= 0.00000300 RMS(Int)= 0.00025236 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89065 -0.00052 0.00000 -0.00206 -0.00206 2.88859 R2 2.91265 -0.00022 0.00000 -0.00064 -0.00064 2.91201 R3 2.90742 -0.00010 0.00000 0.00068 0.00069 2.90811 R4 2.94022 0.00031 0.00000 -0.00004 -0.00004 2.94018 R5 2.73294 -0.00105 0.00000 0.00038 0.00037 2.73331 R6 2.05811 0.00000 0.00000 -0.00192 -0.00192 2.05618 R7 2.06973 -0.00009 0.00000 -0.00134 -0.00134 2.06839 R8 2.06737 -0.00002 0.00000 -0.00039 -0.00039 2.06698 R9 2.35780 0.00030 0.00000 -0.03023 -0.03023 2.32757 R10 2.07246 -0.00001 0.00000 0.00079 0.00079 2.07324 R11 2.06381 0.00006 0.00000 0.00013 0.00013 2.06394 R12 2.07260 0.00002 0.00000 -0.00011 -0.00011 2.07249 R13 6.39571 0.00048 0.00000 0.21773 0.21773 6.61343 R14 2.07207 -0.00009 0.00000 -0.00027 -0.00027 2.07180 R15 2.07024 -0.00004 0.00000 -0.00101 -0.00101 2.06923 R16 2.06976 -0.00000 0.00000 0.00010 0.00010 2.06986 R17 2.07448 -0.00032 0.00000 -0.00254 -0.00254 2.07194 R18 2.07331 0.00005 0.00000 0.00010 0.00010 2.07341 R19 2.06780 0.00036 0.00000 -0.00119 -0.00119 2.06661 R20 2.70360 -0.00022 0.00000 0.05579 0.05579 2.75938 R21 2.60270 -0.00069 0.00000 -0.00541 -0.00541 2.59729 R22 2.11175 0.00005 0.00000 -0.00271 -0.00271 2.10903 R23 2.91048 0.00016 0.00000 0.00112 0.00112 2.91160 R24 2.11717 -0.00022 0.00000 0.00331 0.00331 2.12048 R25 2.07331 0.00064 0.00000 0.00203 0.00203 2.07534 R26 2.07827 0.00004 0.00000 0.00045 0.00045 2.07872 R27 2.07483 -0.00010 0.00000 -0.00028 -0.00028 2.07455 A1 1.95554 0.00028 0.00000 -0.00131 -0.00131 1.95423 A2 1.95733 -0.00056 0.00000 -0.00201 -0.00202 1.95531 A3 1.83842 0.00009 0.00000 0.00445 0.00445 1.84287 A4 1.91959 -0.00007 0.00000 -0.00058 -0.00058 1.91901 A5 1.88011 0.00006 0.00000 -0.00122 -0.00122 1.87889 A6 1.90922 0.00023 0.00000 0.00096 0.00096 1.91018 A7 2.12736 -0.00258 0.00000 -0.00031 -0.00043 2.12693 A8 1.95522 0.00148 0.00000 0.01117 0.01108 1.96630 A9 2.00287 0.00080 0.00000 0.00509 0.00497 2.00785 A10 1.99024 -0.00058 0.00000 -0.00088 -0.00113 1.98910 A11 1.95748 0.00103 0.00000 0.00005 -0.00098 1.95650 A12 1.94220 -0.00121 0.00000 -0.00310 -0.00343 1.93877 A13 1.91537 -0.00003 0.00000 0.00118 0.00216 1.91753 A14 1.80319 0.00080 0.00000 0.03009 0.03037 1.83356 A15 1.84392 -0.00002 0.00000 -0.02735 -0.02714 1.81678 A16 1.93771 -0.00013 0.00000 -0.00278 -0.00278 1.93493 A17 1.94770 -0.00031 0.00000 -0.00066 -0.00066 1.94704 A18 1.91660 0.00029 0.00000 0.00058 0.00058 1.91718 A19 1.87857 0.00020 0.00000 0.00170 0.00169 1.88027 A20 1.88410 -0.00004 0.00000 -0.00124 -0.00124 1.88285 A21 1.89738 -0.00000 0.00000 0.00249 0.00249 1.89988 A22 1.29971 0.00013 0.00000 -0.06380 -0.06380 1.23591 A23 1.92090 0.00025 0.00000 0.00011 0.00010 1.92101 A24 1.92723 -0.00043 0.00000 -0.00349 -0.00350 1.92373 A25 1.95054 0.00004 0.00000 0.00196 0.00197 1.95251 A26 1.89324 0.00003 0.00000 0.00095 0.00095 1.89419 A27 1.87870 -0.00002 0.00000 -0.00067 -0.00067 1.87802 A28 1.89160 0.00014 0.00000 0.00123 0.00122 1.89282 A29 1.93275 0.00007 0.00000 0.00054 0.00054 1.93328 A30 1.90395 -0.00013 0.00000 -0.00001 -0.00002 1.90393 A31 1.94810 0.00029 0.00000 0.00445 0.00445 1.95254 A32 1.87788 0.00006 0.00000 0.00323 0.00323 1.88111 A33 1.88876 -0.00027 0.00000 -0.00916 -0.00916 1.87960 A34 1.91101 -0.00003 0.00000 0.00091 0.00091 1.91191 A35 1.85068 -0.00206 0.00000 -0.10292 -0.10292 1.74776 A36 1.96199 0.00080 0.00000 -0.00526 -0.00536 1.95663 A37 1.97763 -0.00179 0.00000 0.00829 0.00826 1.98590 A38 1.96248 0.00043 0.00000 -0.00603 -0.00602 1.95646 A39 1.86489 0.00091 0.00000 0.01144 0.01142 1.87632 A40 1.81315 -0.00019 0.00000 0.00144 0.00146 1.81462 A41 1.87290 -0.00003 0.00000 -0.00995 -0.00992 1.86298 A42 1.93517 -0.00070 0.00000 -0.00775 -0.00775 1.92742 A43 1.95545 0.00007 0.00000 0.00611 0.00611 1.96156 A44 1.92239 -0.00000 0.00000 0.00037 0.00036 1.92275 A45 1.88429 0.00047 0.00000 0.00063 0.00065 1.88493 A46 1.87581 0.00022 0.00000 0.00024 0.00023 1.87603 A47 1.88817 -0.00003 0.00000 0.00036 0.00034 1.88851 A48 3.15294 0.00162 0.00000 0.09635 0.09645 3.24939 A49 3.03796 0.00062 0.00000 0.06448 0.06479 3.10275 D1 -2.98261 -0.00013 0.00000 -0.02188 -0.02186 -3.00446 D2 0.82914 -0.00014 0.00000 -0.04778 -0.04780 0.78134 D3 -0.81393 -0.00044 0.00000 -0.02520 -0.02517 -0.83910 D4 2.99782 -0.00045 0.00000 -0.05109 -0.05112 2.94670 D5 1.26126 -0.00041 0.00000 -0.02239 -0.02236 1.23890 D6 -1.21018 -0.00041 0.00000 -0.04828 -0.04831 -1.25848 D7 -0.78035 -0.00051 0.00000 -0.05781 -0.05781 -0.83816 D8 1.31540 -0.00055 0.00000 -0.05799 -0.05799 1.25740 D9 -2.86257 -0.00056 0.00000 -0.05489 -0.05489 -2.91746 D10 -2.96990 0.00007 0.00000 -0.05378 -0.05378 -3.02368 D11 -0.87415 0.00003 0.00000 -0.05396 -0.05396 -0.92812 D12 1.23107 0.00002 0.00000 -0.05086 -0.05086 1.18021 D13 1.23374 -0.00021 0.00000 -0.05388 -0.05388 1.17985 D14 -2.95370 -0.00025 0.00000 -0.05407 -0.05407 -3.00777 D15 -0.84848 -0.00026 0.00000 -0.05097 -0.05097 -0.89945 D16 -3.06355 0.00002 0.00000 -0.01198 -0.01199 -3.07553 D17 -0.97384 -0.00006 0.00000 -0.01295 -0.01295 -0.98679 D18 1.13317 -0.00015 0.00000 -0.01247 -0.01248 1.12069 D19 -0.87502 -0.00008 0.00000 -0.01562 -0.01562 -0.89064 D20 1.21469 -0.00016 0.00000 -0.01658 -0.01658 1.19811 D21 -2.96148 -0.00025 0.00000 -0.01611 -0.01611 -2.97759 D22 1.18664 0.00009 0.00000 -0.01687 -0.01687 1.16977 D23 -3.00684 0.00001 0.00000 -0.01784 -0.01783 -3.02468 D24 -0.89983 -0.00007 0.00000 -0.01736 -0.01736 -0.91719 D25 1.14604 0.00027 0.00000 0.02149 0.02148 1.16753 D26 -3.07359 0.00031 0.00000 0.02575 0.02575 -3.04784 D27 -0.95951 0.00037 0.00000 0.02975 0.02975 -0.92976 D28 -0.94396 -0.00013 0.00000 0.02129 0.02129 -0.92267 D29 1.11959 -0.00009 0.00000 0.02556 0.02555 1.14514 D30 -3.04951 -0.00003 0.00000 0.02955 0.02956 -3.01996 D31 -3.03011 -0.00021 0.00000 0.02216 0.02215 -3.00795 D32 -0.96656 -0.00018 0.00000 0.02642 0.02642 -0.94014 D33 1.14752 -0.00012 0.00000 0.03042 0.03043 1.17795 D34 0.93022 -0.00065 0.00000 -0.03857 -0.03863 0.89159 D35 3.12086 -0.00030 0.00000 -0.03762 -0.03743 3.08343 D36 -1.10095 -0.00045 0.00000 -0.07426 -0.07440 -1.17535 D37 -2.89815 -0.00046 0.00000 -0.01000 -0.01006 -2.90821 D38 -0.70751 -0.00010 0.00000 -0.00905 -0.00886 -0.71638 D39 1.35387 -0.00026 0.00000 -0.04569 -0.04583 1.30803 D40 -1.07977 -0.00064 0.00000 0.17988 0.17906 -0.90071 D41 3.05593 -0.00043 0.00000 0.13212 0.13097 -3.09628 D42 1.06554 -0.00075 0.00000 0.12004 0.12202 1.18756 D43 1.22171 -0.00058 0.00000 0.01893 0.01893 1.24064 D44 -0.91466 -0.00025 0.00000 0.02036 0.02036 -0.89430 D45 -2.95989 -0.00033 0.00000 0.01719 0.01719 -2.94270 D46 2.05710 0.00046 0.00000 0.46590 0.46593 2.52303 D47 -2.10943 0.00094 0.00000 0.48318 0.48316 -1.62627 D48 0.01817 -0.00012 0.00000 0.47164 0.47163 0.48980 D49 1.07638 -0.00057 0.00000 -0.00082 -0.00085 1.07553 D50 -3.10028 -0.00041 0.00000 -0.00124 -0.00128 -3.10155 D51 -0.99765 -0.00040 0.00000 0.00352 0.00349 -0.99416 D52 -3.03642 -0.00006 0.00000 0.00629 0.00633 -3.03008 D53 -0.92989 0.00010 0.00000 0.00587 0.00590 -0.92398 D54 1.17274 0.00011 0.00000 0.01063 0.01067 1.18341 D55 -1.10052 0.00012 0.00000 0.00865 0.00865 -1.09187 D56 1.00601 0.00027 0.00000 0.00824 0.00822 1.01423 D57 3.10864 0.00029 0.00000 0.01300 0.01299 3.12163 Item Value Threshold Converged? Maximum Force 0.002582 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 1.443552 0.001800 NO RMS Displacement 0.391831 0.001200 NO Predicted change in Energy=-1.209214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136544 0.018398 0.169453 2 6 0 0.769426 0.196190 1.549450 3 6 0 2.202146 0.154576 1.743525 4 1 0 2.761204 0.812999 1.071246 5 1 0 2.482934 0.357563 2.780999 6 1 0 0.183731 -0.265309 2.341858 7 6 0 -1.379331 0.294567 0.190522 8 1 0 -1.861326 -0.234334 1.022149 9 1 0 -1.591622 1.359681 0.306054 10 1 0 -1.835126 -0.058525 -0.742409 11 6 0 0.815833 0.898225 -0.894830 12 1 0 0.295629 0.796847 -1.854564 13 1 0 0.785450 1.950059 -0.591962 14 1 0 1.861491 0.613117 -1.053096 15 6 0 0.337920 -1.481257 -0.192811 16 1 0 -0.249649 -2.124365 0.473012 17 1 0 -0.011697 -1.652650 -1.218601 18 1 0 1.385413 -1.783784 -0.107952 19 1 0 2.645860 -0.974037 1.528041 20 8 0 3.231541 -2.307777 1.426541 21 6 0 2.399260 -3.002449 2.271402 22 1 0 2.216026 -4.044791 1.917114 23 6 0 2.916496 -3.089575 3.720123 24 1 0 3.005380 -2.085708 4.156525 25 1 0 2.253880 -3.683776 4.366568 26 1 0 3.914295 -3.546986 3.738857 27 1 0 1.374041 -2.549020 2.320955 28 35 0 0.069262 2.392778 2.294491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528575 0.000000 3 C 2.600569 1.446404 0.000000 4 H 2.886773 2.139232 1.094544 0.000000 5 H 3.527145 2.116333 1.093800 1.791120 0.000000 6 H 2.191360 1.088085 2.146696 3.069294 2.422220 7 C 1.540970 2.544311 3.906199 4.264795 4.650982 8 H 2.186881 2.717398 4.145291 4.739947 4.724034 9 H 2.191861 2.911064 4.232172 4.453254 4.871509 10 H 2.173682 3.478677 4.746035 5.017484 5.588665 11 C 1.538904 2.543523 3.071774 2.767162 4.072254 12 H 2.174381 3.488923 4.122325 3.826183 5.144484 13 H 2.175350 2.768025 3.268836 2.821838 4.098092 14 H 2.196307 2.853013 2.854365 2.315656 3.892529 15 C 1.555877 2.456726 3.146536 3.568439 4.101938 16 H 2.198347 2.753582 3.580373 4.248673 4.353594 17 H 2.177401 3.419134 4.115988 4.360253 5.124543 18 H 2.210088 2.654567 2.802189 3.166479 3.759782 19 H 3.021152 2.211537 1.231699 1.848098 1.835649 20 O 4.070672 3.513826 2.687623 3.175956 3.082046 21 C 4.320138 3.661812 3.206917 4.016095 3.399467 22 H 4.887543 4.495971 4.202976 4.960931 4.494248 23 C 5.476759 4.485307 3.865456 4.719189 3.598985 24 H 5.343615 4.123516 3.389192 4.240409 2.852121 25 H 5.983726 5.019352 4.649298 5.597992 4.347289 26 H 6.302699 5.356778 4.540304 5.239775 4.267527 27 H 3.570994 2.914954 2.885934 3.845668 3.144759 28 Br 3.187161 2.422873 3.140431 3.352399 3.194464 6 7 8 9 10 6 H 0.000000 7 C 2.717512 0.000000 8 H 2.434102 1.097114 0.000000 9 H 3.152296 1.092191 1.768167 0.000000 10 H 3.692053 1.096715 1.773488 1.780414 0.000000 11 C 3.497072 2.522129 3.482050 2.729634 2.822443 12 H 4.330202 2.690753 3.740490 2.923485 2.551209 13 H 3.725214 2.835351 3.792407 2.608726 3.305218 14 H 3.887445 3.485827 4.345594 3.785319 3.769961 15 C 2.815467 2.499889 2.804929 3.470292 2.654873 16 H 2.671422 2.684626 2.543870 3.737291 2.873793 17 H 3.826197 2.765449 3.233220 3.727583 2.468378 18 H 3.122720 3.471662 3.770841 4.349196 3.708224 19 H 2.688247 4.427242 4.595412 4.989564 5.106108 20 O 3.781353 5.436918 5.513620 6.161870 5.952697 21 C 3.522140 5.429377 5.232179 6.230402 5.973255 22 H 4.312206 5.893873 5.652022 6.804558 6.274967 23 C 4.164624 6.508811 6.185390 7.195476 7.188836 24 H 3.816879 6.373427 6.077559 6.915870 7.179103 25 H 4.480054 6.816656 6.326035 7.530745 7.480913 26 H 5.161212 7.441148 7.191103 8.134779 8.081271 27 H 2.575386 4.495085 4.184767 5.304048 5.087782 28 Br 2.660972 3.305692 3.499678 2.789213 4.342620 11 12 13 14 15 11 C 0.000000 12 H 1.096348 0.000000 13 H 1.094992 1.778760 0.000000 14 H 1.095325 1.768624 1.777054 0.000000 15 C 2.526492 2.820100 3.483322 2.729059 0.000000 16 H 3.484579 3.774707 4.336650 3.778853 1.096424 17 H 2.701222 2.549300 3.742677 2.944474 1.097202 18 H 2.852502 3.301202 3.812585 2.620131 1.093602 19 H 3.567165 4.483484 4.062743 3.129947 2.923216 20 O 4.637118 5.387385 5.309132 4.069062 3.417380 21 C 5.267592 5.990285 5.943953 4.941033 3.554645 22 H 5.856703 6.430780 6.654340 5.535698 3.814548 23 C 6.450823 7.283567 6.966587 6.132421 4.954472 24 H 6.262121 7.196183 6.615409 5.977649 5.137843 25 H 7.123554 7.912851 7.647444 6.927483 5.413865 26 H 7.129616 7.952985 7.665714 6.669579 5.702255 27 H 4.747248 5.458274 5.391961 4.649833 2.921077 28 Br 3.600392 4.451168 3.006749 4.193521 4.611616 16 17 18 19 20 16 H 0.000000 17 H 1.772200 0.000000 18 H 1.768316 1.789595 0.000000 19 H 3.289424 3.881645 2.218309 0.000000 20 O 3.614075 4.236102 2.457118 1.460201 0.000000 21 C 3.319933 4.451381 2.859084 2.174362 1.374428 22 H 3.442821 4.529657 3.146898 3.125006 2.071026 23 C 4.636791 5.918620 4.324750 3.058425 2.443559 24 H 4.915788 6.179180 4.571785 2.876455 2.748322 25 H 4.884588 6.360222 4.938172 3.943801 3.390126 26 H 5.479783 6.601387 4.929713 3.621698 2.710830 27 H 2.496316 3.905407 2.546626 2.174122 2.075688 28 Br 4.880991 5.358532 4.994763 4.308335 5.731367 21 22 23 24 25 21 C 0.000000 22 H 1.116052 0.000000 23 C 1.540751 2.157299 0.000000 24 H 2.182082 3.078319 1.098224 0.000000 25 H 2.207954 2.476205 1.100012 1.778396 0.000000 26 H 2.178365 2.539818 1.097806 1.770849 1.780368 27 H 1.122109 1.763337 2.151519 2.499048 2.499264 28 Br 5.876896 6.796566 6.339981 5.669638 6.781635 26 27 28 26 H 0.000000 27 H 3.075592 0.000000 28 Br 7.221583 5.111215 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 -0.477755 1.452767 -0.096050 2 6 0 -0.127101 -0.034993 -0.083666 3 6 0 0.654889 -0.626345 0.979761 4 1 0 0.284054 -0.398307 1.984006 5 1 0 0.761234 -1.708310 0.859593 6 1 0 0.078206 -0.425594 -1.078257 7 6 0 -1.473151 1.801103 -1.219633 8 1 0 -1.152897 1.365491 -2.174274 9 1 0 -2.474064 1.422878 -1.000545 10 1 0 -1.525373 2.889181 -1.346691 11 6 0 -1.029515 1.927095 1.259973 12 1 0 -1.332662 2.978734 1.195652 13 1 0 -1.902599 1.329970 1.543123 14 1 0 -0.281281 1.846132 2.055792 15 6 0 0.855820 2.194120 -0.400561 16 1 0 1.198377 1.975587 -1.418914 17 1 0 0.689439 3.276205 -0.328012 18 1 0 1.652302 1.899426 0.288450 19 1 0 1.813076 -0.207507 0.963638 20 8 0 3.233047 0.131285 0.930598 21 6 0 3.520462 -0.158502 -0.381830 22 1 0 4.271143 0.545976 -0.812829 23 6 0 4.048357 -1.589307 -0.601006 24 1 0 3.294041 -2.327127 -0.296499 25 1 0 4.308819 -1.783407 -1.651964 26 1 0 4.943286 -1.760453 0.011356 27 1 0 2.624257 -0.039293 -1.046460 28 35 0 -2.255593 -1.192157 -0.055254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0788647 0.4316927 0.3511186 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 826.5838316758 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.45D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999638 0.026067 -0.001668 0.006515 Ang= 3.09 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12048048. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1605 172. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1992. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1564 588. Error on total polarization charges = 0.01138 SCF Done: E(RB3LYP) = -2962.69932110 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 0.19727665D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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=218439509. 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= 3.36D+02 1.57D+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= 4.74D+01 1.21D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 9.20D-01 1.08D-01. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 2.07D-03 4.80D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.98D-06 1.64D-04. 40 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 1.31D-09 3.54D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 8.38D-13 9.38D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 6.99D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 464 with 87 vectors. Isotropic polarizability for W= 0.000000 179.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 0.000071500 0.000103870 0.000279355 2 6 0.000601639 -0.000277635 -0.000162844 3 6 -0.001265961 0.001784455 -0.000216264 4 1 0.000071588 0.000031995 -0.000108522 5 1 0.000165768 0.000223093 -0.000169963 6 1 -0.000208327 0.000378086 0.000157544 7 6 0.000014785 -0.000049760 0.000112645 8 1 -0.000185362 -0.000383744 -0.000318383 9 1 0.000128102 0.000057933 0.000004309 10 1 -0.000002695 0.000198177 -0.000070266 11 6 -0.000022560 -0.000012879 -0.000109854 12 1 0.000036048 0.000012210 0.000007087 13 1 -0.000033746 0.000058275 -0.000020162 14 1 -0.000046413 0.000037439 0.000117532 15 6 -0.000184728 -0.000208555 -0.000266290 16 1 -0.000131991 0.000214716 -0.000171881 17 1 0.000241578 0.000003298 -0.000100992 18 1 0.000301407 -0.000306689 -0.000472841 19 1 0.000652668 -0.000508683 0.000371163 20 8 -0.001050730 0.000102772 -0.000134886 21 6 -0.001386911 -0.000462602 -0.000140195 22 1 0.000045916 0.000176117 -0.000254533 23 6 0.001078601 0.000010256 0.000602339 24 1 0.000227250 -0.000204567 -0.000079536 25 1 -0.000085418 -0.000037245 -0.000202070 26 1 0.000194586 -0.000163931 0.000264515 27 1 0.000669735 -0.001045648 0.000973298 28 35 0.000103674 0.000269247 0.000109695 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784455 RMS 0.000428886 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007028416 RMS 0.000898307 Search for a saddle point. Step number 19 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04568 0.00101 0.00174 0.00304 0.00322 Eigenvalues --- 0.00362 0.00557 0.00836 0.01590 0.02032 Eigenvalues --- 0.02434 0.03908 0.04045 0.04178 0.04499 Eigenvalues --- 0.04526 0.04587 0.04633 0.04725 0.04803 Eigenvalues --- 0.04847 0.04948 0.05251 0.05308 0.05526 Eigenvalues --- 0.05989 0.06345 0.06725 0.08517 0.08661 Eigenvalues --- 0.09216 0.10324 0.10594 0.11906 0.12235 Eigenvalues --- 0.12306 0.12325 0.12567 0.12853 0.12971 Eigenvalues --- 0.13905 0.14214 0.14661 0.14833 0.15804 Eigenvalues --- 0.16402 0.16475 0.17657 0.18720 0.19178 Eigenvalues --- 0.22263 0.23794 0.26202 0.26281 0.26945 Eigenvalues --- 0.27147 0.28090 0.28356 0.31761 0.32730 Eigenvalues --- 0.33028 0.33106 0.33404 0.33636 0.33719 Eigenvalues --- 0.33844 0.33919 0.33953 0.34070 0.34553 Eigenvalues --- 0.34598 0.34737 0.35126 0.35601 0.40439 Eigenvalues --- 0.42330 0.60532 0.63502 Eigenvectors required to have negative eigenvalues: R20 R9 D43 D34 D44 1 0.71614 -0.33155 -0.19404 0.18730 -0.17969 D38 R5 D45 R13 D5 1 -0.17950 0.17765 -0.16219 -0.13116 -0.11465 RFO step: Lambda0=5.918342707D-07 Lambda=-1.64889563D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14390865 RMS(Int)= 0.00722165 Iteration 2 RMS(Cart)= 0.01681453 RMS(Int)= 0.00009685 Iteration 3 RMS(Cart)= 0.00017403 RMS(Int)= 0.00008216 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88859 0.00071 0.00000 -0.00025 -0.00025 2.88834 R2 2.91201 -0.00004 0.00000 -0.00069 -0.00069 2.91132 R3 2.90811 0.00000 0.00000 0.00041 0.00041 2.90852 R4 2.94018 0.00055 0.00000 0.00206 0.00206 2.94224 R5 2.73331 -0.00052 0.00000 -0.00200 -0.00199 2.73131 R6 2.05618 0.00007 0.00000 0.00078 0.00078 2.05696 R7 2.06839 0.00012 0.00000 0.00010 0.00010 2.06848 R8 2.06698 -0.00007 0.00000 -0.00001 -0.00001 2.06697 R9 2.32757 0.00182 0.00000 0.01420 0.01420 2.34177 R10 2.07324 -0.00006 0.00000 0.00007 0.00007 2.07331 R11 2.06394 0.00003 0.00000 0.00015 0.00015 2.06409 R12 2.07249 -0.00000 0.00000 0.00011 0.00011 2.07260 R13 6.61343 0.00029 0.00000 0.05195 0.05195 6.66538 R14 2.07180 -0.00003 0.00000 -0.00018 -0.00018 2.07161 R15 2.06923 0.00006 0.00000 0.00051 0.00051 2.06975 R16 2.06986 -0.00010 0.00000 -0.00043 -0.00043 2.06944 R17 2.07194 -0.00016 0.00000 0.00135 0.00135 2.07329 R18 2.07341 0.00002 0.00000 0.00012 0.00012 2.07353 R19 2.06661 0.00034 0.00000 0.00166 0.00166 2.06827 R20 2.75938 0.00132 0.00000 -0.00847 -0.00848 2.75090 R21 2.59729 0.00113 0.00000 0.00157 0.00157 2.59886 R22 2.10903 -0.00009 0.00000 -0.00078 -0.00078 2.10825 R23 2.91160 0.00104 0.00000 0.00405 0.00405 2.91564 R24 2.12048 -0.00099 0.00000 0.00003 0.00003 2.12050 R25 2.07534 -0.00020 0.00000 -0.00026 -0.00026 2.07508 R26 2.07872 -0.00005 0.00000 0.00006 0.00006 2.07878 R27 2.07455 0.00025 0.00000 0.00033 0.00033 2.07488 A1 1.95423 0.00004 0.00000 0.00371 0.00371 1.95793 A2 1.95531 -0.00046 0.00000 -0.00271 -0.00271 1.95260 A3 1.84287 0.00077 0.00000 -0.00193 -0.00193 1.84094 A4 1.91901 0.00015 0.00000 -0.00227 -0.00227 1.91674 A5 1.87889 -0.00018 0.00000 -0.00073 -0.00073 1.87817 A6 1.91018 -0.00031 0.00000 0.00414 0.00414 1.91432 A7 2.12693 -0.00171 0.00000 -0.00731 -0.00732 2.11961 A8 1.96630 0.00116 0.00000 0.00120 0.00120 1.96750 A9 2.00785 0.00058 0.00000 0.00303 0.00302 2.01087 A10 1.98910 -0.00096 0.00000 -0.00141 -0.00182 1.98729 A11 1.95650 0.00110 0.00000 0.00669 0.00678 1.96328 A12 1.93877 0.00011 0.00000 -0.01073 -0.01084 1.92793 A13 1.91753 -0.00016 0.00000 -0.00090 -0.00068 1.91685 A14 1.83356 0.00033 0.00000 -0.01055 -0.01058 1.82298 A15 1.81678 -0.00043 0.00000 0.01735 0.01746 1.83424 A16 1.93493 0.00010 0.00000 0.00117 0.00117 1.93610 A17 1.94704 -0.00008 0.00000 -0.00058 -0.00058 1.94646 A18 1.91718 -0.00007 0.00000 -0.00149 -0.00149 1.91569 A19 1.88027 0.00011 0.00000 0.00290 0.00289 1.88316 A20 1.88285 -0.00004 0.00000 -0.00131 -0.00131 1.88154 A21 1.89988 -0.00001 0.00000 -0.00067 -0.00067 1.89920 A22 1.23591 0.00009 0.00000 -0.02241 -0.02241 1.21350 A23 1.92101 0.00007 0.00000 0.00100 0.00100 1.92201 A24 1.92373 0.00002 0.00000 -0.00087 -0.00087 1.92287 A25 1.95251 -0.00012 0.00000 0.00029 0.00029 1.95280 A26 1.89419 -0.00003 0.00000 -0.00016 -0.00016 1.89403 A27 1.87802 0.00004 0.00000 0.00045 0.00045 1.87847 A28 1.89282 0.00002 0.00000 -0.00072 -0.00072 1.89210 A29 1.93328 -0.00021 0.00000 -0.00431 -0.00431 1.92898 A30 1.90393 -0.00008 0.00000 -0.00112 -0.00112 1.90280 A31 1.95254 0.00054 0.00000 0.00558 0.00558 1.95812 A32 1.88111 0.00007 0.00000 -0.00078 -0.00079 1.88032 A33 1.87960 0.00006 0.00000 -0.00110 -0.00109 1.87850 A34 1.91191 -0.00039 0.00000 0.00157 0.00156 1.91347 A35 1.74776 0.00703 0.00000 0.03050 0.03050 1.77826 A36 1.95663 0.00015 0.00000 -0.00169 -0.00171 1.95492 A37 1.98590 -0.00153 0.00000 -0.00794 -0.00795 1.97794 A38 1.95646 0.00146 0.00000 0.00512 0.00513 1.96159 A39 1.87632 0.00012 0.00000 0.00034 0.00031 1.87663 A40 1.81462 -0.00015 0.00000 -0.00009 -0.00010 1.81452 A41 1.86298 0.00003 0.00000 0.00511 0.00512 1.86810 A42 1.92742 0.00015 0.00000 0.00033 0.00033 1.92776 A43 1.96156 -0.00040 0.00000 -0.00182 -0.00182 1.95975 A44 1.92275 0.00038 0.00000 0.00128 0.00128 1.92402 A45 1.88493 0.00015 0.00000 0.00223 0.00223 1.88716 A46 1.87603 -0.00022 0.00000 -0.00058 -0.00059 1.87545 A47 1.88851 -0.00005 0.00000 -0.00142 -0.00142 1.88710 A48 3.24939 -0.00321 0.00000 -0.05967 -0.05983 3.18956 A49 3.10275 -0.00074 0.00000 0.00632 0.00636 3.10911 D1 -3.00446 0.00007 0.00000 0.00471 0.00471 -2.99976 D2 0.78134 -0.00029 0.00000 0.00810 0.00809 0.78944 D3 -0.83910 -0.00005 0.00000 0.00247 0.00247 -0.83663 D4 2.94670 -0.00041 0.00000 0.00586 0.00586 2.95256 D5 1.23890 -0.00020 0.00000 0.00480 0.00481 1.24371 D6 -1.25848 -0.00056 0.00000 0.00820 0.00819 -1.25029 D7 -0.83816 -0.00058 0.00000 -0.03252 -0.03252 -0.87068 D8 1.25740 -0.00044 0.00000 -0.02845 -0.02845 1.22895 D9 -2.91746 -0.00055 0.00000 -0.03068 -0.03068 -2.94814 D10 -3.02368 -0.00012 0.00000 -0.02999 -0.02999 -3.05367 D11 -0.92812 0.00002 0.00000 -0.02592 -0.02592 -0.95404 D12 1.18021 -0.00009 0.00000 -0.02815 -0.02815 1.15206 D13 1.17985 0.00026 0.00000 -0.03327 -0.03327 1.14659 D14 -3.00777 0.00041 0.00000 -0.02919 -0.02919 -3.03696 D15 -0.89945 0.00029 0.00000 -0.03142 -0.03142 -0.93087 D16 -3.07553 0.00019 0.00000 -0.00312 -0.00312 -3.07866 D17 -0.98679 0.00020 0.00000 -0.00323 -0.00324 -0.99003 D18 1.12069 0.00017 0.00000 -0.00455 -0.00455 1.11614 D19 -0.89064 0.00002 0.00000 -0.00197 -0.00197 -0.89260 D20 1.19811 0.00003 0.00000 -0.00209 -0.00208 1.19602 D21 -2.97759 0.00000 0.00000 -0.00340 -0.00340 -2.98099 D22 1.16977 -0.00029 0.00000 -0.00172 -0.00172 1.16804 D23 -3.02468 -0.00028 0.00000 -0.00184 -0.00184 -3.02651 D24 -0.91719 -0.00031 0.00000 -0.00315 -0.00315 -0.92034 D25 1.16753 0.00036 0.00000 0.00387 0.00386 1.17139 D26 -3.04784 0.00026 0.00000 -0.00037 -0.00037 -3.04821 D27 -0.92976 0.00006 0.00000 0.00447 0.00447 -0.92529 D28 -0.92267 -0.00001 0.00000 0.00093 0.00093 -0.92175 D29 1.14514 -0.00010 0.00000 -0.00330 -0.00330 1.14184 D30 -3.01996 -0.00030 0.00000 0.00153 0.00154 -3.01842 D31 -3.00795 0.00009 0.00000 0.00174 0.00174 -3.00622 D32 -0.94014 -0.00001 0.00000 -0.00249 -0.00249 -0.94263 D33 1.17795 -0.00021 0.00000 0.00234 0.00235 1.18030 D34 0.89159 -0.00084 0.00000 0.00688 0.00682 0.89841 D35 3.08343 -0.00092 0.00000 0.01010 0.01009 3.09352 D36 -1.17535 -0.00069 0.00000 0.02909 0.02916 -1.14619 D37 -2.90821 -0.00030 0.00000 0.00268 0.00262 -2.90559 D38 -0.71638 -0.00038 0.00000 0.00590 0.00589 -0.71049 D39 1.30803 -0.00016 0.00000 0.02489 0.02495 1.33299 D40 -0.90071 -0.00316 0.00000 -0.19575 -0.19526 -1.09598 D41 -3.09628 -0.00123 0.00000 -0.15864 -0.15924 3.02766 D42 1.18756 -0.00121 0.00000 -0.16798 -0.16787 1.01969 D43 1.24064 0.00019 0.00000 0.00819 0.00819 1.24883 D44 -0.89430 0.00016 0.00000 0.00629 0.00628 -0.88801 D45 -2.94270 0.00014 0.00000 0.00624 0.00624 -2.93647 D46 2.52303 -0.00057 0.00000 -0.04301 -0.04302 2.48002 D47 -1.62627 -0.00145 0.00000 -0.04990 -0.04988 -1.67616 D48 0.48980 -0.00144 0.00000 -0.04514 -0.04514 0.44465 D49 1.07553 0.00050 0.00000 -0.01608 -0.01609 1.05945 D50 -3.10155 0.00052 0.00000 -0.01423 -0.01424 -3.11579 D51 -0.99416 0.00044 0.00000 -0.01636 -0.01637 -1.01053 D52 -3.03008 -0.00027 0.00000 -0.02348 -0.02348 -3.05356 D53 -0.92398 -0.00025 0.00000 -0.02163 -0.02163 -0.94562 D54 1.18341 -0.00033 0.00000 -0.02377 -0.02376 1.15965 D55 -1.09187 -0.00037 0.00000 -0.02112 -0.02112 -1.11299 D56 1.01423 -0.00035 0.00000 -0.01927 -0.01927 0.99496 D57 3.12163 -0.00043 0.00000 -0.02141 -0.02140 3.10022 Item Value Threshold Converged? Maximum Force 0.007028 0.000450 NO RMS Force 0.000898 0.000300 NO Maximum Displacement 0.658879 0.001800 NO RMS Displacement 0.154086 0.001200 NO Predicted change in Energy=-9.237989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110389 0.046119 0.140124 2 6 0 0.671726 0.237958 1.548753 3 6 0 2.091557 0.169702 1.810389 4 1 0 2.693488 0.809087 1.156934 5 1 0 2.334483 0.375359 2.856848 6 1 0 0.037013 -0.199006 2.317536 7 6 0 -1.396554 0.357968 0.067058 8 1 0 -1.944300 -0.166917 0.859656 9 1 0 -1.590268 1.427315 0.176698 10 1 0 -1.798303 0.022687 -0.896836 11 6 0 0.869042 0.890335 -0.899415 12 1 0 0.403902 0.781021 -1.886056 13 1 0 0.843356 1.948518 -0.618007 14 1 0 1.915887 0.581952 -0.990281 15 6 0 0.294301 -1.466873 -0.177956 16 1 0 -0.349435 -2.076745 0.468091 17 1 0 -0.003508 -1.652551 -1.217585 18 1 0 1.326127 -1.798790 -0.026103 19 1 0 2.516387 -0.975147 1.599469 20 8 0 3.059194 -2.314010 1.420818 21 6 0 2.369866 -3.028469 2.372503 22 1 0 2.102691 -4.051094 2.015426 23 6 0 3.144275 -3.186672 3.697561 24 1 0 3.354044 -2.203416 4.139141 25 1 0 2.588706 -3.782376 4.436865 26 1 0 4.108835 -3.679303 3.517284 27 1 0 1.380547 -2.562255 2.623602 28 35 0 -0.018440 2.456259 2.220140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528443 0.000000 3 C 2.594240 1.445348 0.000000 4 H 2.878962 2.137108 1.094595 0.000000 5 H 3.526412 2.120083 1.093794 1.790729 0.000000 6 H 2.192394 1.088497 2.148090 3.069219 2.428810 7 C 1.540605 2.547077 3.904044 4.256733 4.658740 8 H 2.187431 2.735392 4.159969 4.748687 4.752980 9 H 2.191181 2.900642 4.219759 4.437751 4.867595 10 H 2.172312 3.482569 4.741486 5.001258 5.594143 11 C 1.539122 2.541270 3.058903 2.750231 4.064754 12 H 2.175232 3.487773 4.109208 3.808252 5.136812 13 H 2.175115 2.765922 3.258726 2.805657 4.095474 14 H 2.196533 2.848327 2.836294 2.294948 3.875346 15 C 1.556966 2.455692 3.140385 3.566234 4.094654 16 H 2.196714 2.751082 3.578649 4.249930 4.349987 17 H 2.177573 3.417980 4.108348 4.355661 5.116603 18 H 2.215703 2.656455 2.798847 3.173369 3.749014 19 H 2.993577 2.208387 1.239213 1.846806 1.854173 20 O 3.988212 3.496986 2.693866 3.155488 3.133703 21 C 4.420616 3.772505 3.259099 4.038462 3.438298 22 H 4.926782 4.545483 4.225788 4.970654 4.511675 23 C 5.684256 4.739089 3.991852 4.756478 3.748417 24 H 5.619060 4.457044 3.556494 4.290112 3.055136 25 H 6.265893 5.308398 4.771211 5.643621 4.455092 26 H 6.424294 5.570796 4.668805 5.264988 4.474906 27 H 3.818977 3.082032 2.937761 3.903956 3.097414 28 Br 3.186195 2.418254 3.138204 3.346362 3.204963 6 7 8 9 10 6 H 0.000000 7 C 2.725800 0.000000 8 H 2.460091 1.097151 0.000000 9 H 3.142635 1.092268 1.770126 0.000000 10 H 3.708062 1.096772 1.772717 1.780094 0.000000 11 C 3.496814 2.520002 3.482385 2.737622 2.804916 12 H 4.331887 2.689845 3.735179 2.940980 2.530480 13 H 3.725515 2.831317 3.798628 2.612610 3.280995 14 H 3.883519 3.484307 4.345585 3.790726 3.757222 15 C 2.810901 2.499814 2.788881 3.471845 2.667315 16 H 2.663774 2.680506 2.518802 3.728675 2.893071 17 H 3.822501 2.762801 3.207602 3.734623 2.476003 18 H 3.116691 3.474662 3.760754 4.353647 3.719949 19 H 2.695424 4.408694 4.593287 4.965956 5.083676 20 O 3.796172 5.368968 5.473560 6.096134 5.867448 21 C 3.667572 5.564975 5.393442 6.352813 6.113245 22 H 4.381424 5.956566 5.727196 6.857976 6.347811 23 C 4.526112 6.809122 6.562486 7.490077 7.472452 24 H 4.282358 6.760970 6.555516 7.302697 7.540774 25 H 4.882953 7.219415 6.812937 7.921725 7.884968 26 H 5.489225 7.649374 7.486006 8.349661 8.251270 27 H 2.735636 4.772411 4.461363 5.543443 5.401898 28 Br 2.657630 3.307232 3.527167 2.775793 4.336557 11 12 13 14 15 11 C 0.000000 12 H 1.096251 0.000000 13 H 1.095263 1.778796 0.000000 14 H 1.095099 1.768655 1.776630 0.000000 15 C 2.531257 2.825358 3.487120 2.736256 0.000000 16 H 3.486879 3.778405 4.336485 3.785129 1.097140 17 H 2.707184 2.556386 3.747582 2.954445 1.097267 18 H 2.864086 3.311396 3.824360 2.635410 1.094483 19 H 3.526782 4.437973 4.032872 3.080903 2.887681 20 O 4.521954 5.250258 5.218802 3.937911 3.304293 21 C 5.321179 6.042562 6.003648 4.954751 3.640246 22 H 5.868211 6.438694 6.672049 5.525784 3.841795 23 C 6.552164 7.377602 7.091441 6.139001 5.108785 24 H 6.413545 7.342560 6.795040 6.011450 5.342456 25 H 7.298448 8.097980 7.838439 6.996711 5.649992 26 H 7.133377 7.925724 7.709498 6.579168 5.753287 27 H 4.959200 5.698100 5.580652 4.820039 3.198206 28 Br 3.601578 4.454845 3.009248 4.190639 4.608649 16 17 18 19 20 16 H 0.000000 17 H 1.772317 0.000000 18 H 1.768897 1.791353 0.000000 19 H 3.272074 3.839862 2.176601 0.000000 20 O 3.547215 4.096198 2.315718 1.455716 0.000000 21 C 3.453572 4.518272 2.890469 2.198905 1.375256 22 H 3.507879 4.543285 3.137477 3.131392 2.070246 23 C 4.885429 6.034958 4.370074 3.112407 2.439741 24 H 5.216168 6.345953 4.650314 2.942829 2.736503 25 H 5.224271 6.574840 5.044482 3.992064 3.387329 26 H 5.633998 6.590756 4.882149 3.677820 2.713105 27 H 2.806205 4.183048 2.758039 2.204063 2.079945 28 Br 4.871074 5.357285 4.995889 4.311048 5.732906 21 22 23 24 25 21 C 0.000000 22 H 1.115638 0.000000 23 C 1.542892 2.159097 0.000000 24 H 2.184108 3.080579 1.098085 0.000000 25 H 2.208587 2.484308 1.100041 1.779747 0.000000 26 H 2.181312 2.533461 1.097980 1.770497 1.779619 27 H 1.122122 1.762955 2.157317 2.514023 2.497251 28 Br 5.984101 6.847390 6.635376 6.063727 7.115592 26 27 28 26 H 0.000000 27 H 3.080587 0.000000 28 Br 7.507470 5.225460 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 -0.510988 1.440452 -0.071413 2 6 0 -0.169364 -0.048108 -0.131574 3 6 0 0.650596 -0.675028 0.880192 4 1 0 0.313274 -0.484844 1.903999 5 1 0 0.762435 -1.751278 0.720314 6 1 0 -0.002255 -0.400523 -1.147794 7 6 0 -1.552267 1.841629 -1.133608 8 1 0 -1.262785 1.472310 -2.125346 9 1 0 -2.539547 1.437084 -0.899792 10 1 0 -1.622171 2.934714 -1.190070 11 6 0 -1.002189 1.860094 1.325554 12 1 0 -1.299265 2.915308 1.319649 13 1 0 -1.867937 1.256579 1.618559 14 1 0 -0.223117 1.739138 2.085593 15 6 0 0.814748 2.184890 -0.406643 16 1 0 1.104675 2.003556 -1.449128 17 1 0 0.659157 3.264341 -0.285925 18 1 0 1.643842 1.859435 0.229420 19 1 0 1.803539 -0.222086 0.845339 20 8 0 3.185801 0.233354 0.813179 21 6 0 3.588656 -0.172198 -0.437646 22 1 0 4.263706 0.572724 -0.921430 23 6 0 4.322098 -1.529607 -0.433069 24 1 0 3.664358 -2.319833 -0.047438 25 1 0 4.659316 -1.824944 -1.437634 26 1 0 5.201545 -1.483929 0.222710 27 1 0 2.730011 -0.264929 -1.154088 28 35 0 -2.294941 -1.199497 -0.066947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1040157 0.4156397 0.3391545 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 823.1669835003 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.45D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999972 -0.004239 0.000216 -0.006209 Ang= -0.86 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12301875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1489 223. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1430 152. Error on total polarization charges = 0.01143 SCF Done: E(RB3LYP) = -2962.70026981 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 0.19727943D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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=218439523. 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= 3.26D+02 1.54D+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= 4.39D+01 1.24D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 8.27D-01 1.02D-01. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.90D-03 4.55D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.88D-06 1.65D-04. 41 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 1.25D-09 3.51D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 8.18D-13 8.60D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 6.69D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 465 with 87 vectors. Isotropic polarizability for W= 0.000000 179.67 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. 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 -0.000026857 -0.000019276 0.000013688 2 6 0.000004997 0.000169006 -0.000153835 3 6 0.000140627 0.000129747 0.000020250 4 1 0.000121149 -0.000039299 0.000027466 5 1 -0.000060860 -0.000048707 -0.000026058 6 1 0.000008646 0.000074304 -0.000007780 7 6 0.000016238 0.000045127 0.000026401 8 1 -0.000079804 -0.000140483 -0.000076320 9 1 -0.000047386 -0.000027101 0.000041374 10 1 -0.000004121 0.000071440 -0.000002867 11 6 -0.000013546 -0.000085250 -0.000062817 12 1 -0.000010368 -0.000036914 -0.000009202 13 1 0.000004056 -0.000063254 -0.000037742 14 1 -0.000024228 -0.000024309 -0.000009217 15 6 -0.000241659 -0.000005286 -0.000263585 16 1 -0.000091852 0.000042552 -0.000192595 17 1 -0.000102391 0.000020768 -0.000050048 18 1 -0.000146241 -0.000009425 0.000048452 19 1 -0.000340452 -0.000062580 -0.000285417 20 8 0.000514213 0.000703790 0.000472627 21 6 -0.000202656 -0.000040117 0.000412648 22 1 0.000013173 -0.000042417 0.000030408 23 6 -0.000151296 -0.000464042 -0.000177606 24 1 -0.000092680 -0.000094082 -0.000143712 25 1 -0.000006975 0.000074842 0.000038149 26 1 0.000054786 0.000071801 -0.000142908 27 1 0.000628370 -0.000337630 0.000374978 28 35 0.000137119 0.000136796 0.000135267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703790 RMS 0.000184064 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002750527 RMS 0.000479516 Search for a saddle point. Step number 20 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04856 0.00082 0.00171 0.00293 0.00317 Eigenvalues --- 0.00351 0.00415 0.00930 0.01341 0.01987 Eigenvalues --- 0.02388 0.03740 0.04043 0.04238 0.04505 Eigenvalues --- 0.04522 0.04594 0.04614 0.04716 0.04791 Eigenvalues --- 0.04856 0.04999 0.05223 0.05273 0.05526 Eigenvalues --- 0.06193 0.06308 0.06761 0.08474 0.08616 Eigenvalues --- 0.09194 0.10137 0.10242 0.11174 0.12087 Eigenvalues --- 0.12146 0.12290 0.12378 0.12608 0.12849 Eigenvalues --- 0.13026 0.14244 0.14311 0.14903 0.15387 Eigenvalues --- 0.16347 0.16617 0.17751 0.18343 0.19116 Eigenvalues --- 0.23340 0.23586 0.25918 0.26190 0.26836 Eigenvalues --- 0.27026 0.28002 0.28435 0.31705 0.32802 Eigenvalues --- 0.33040 0.33137 0.33324 0.33629 0.33652 Eigenvalues --- 0.33774 0.33897 0.33977 0.34084 0.34309 Eigenvalues --- 0.34607 0.34751 0.35114 0.35513 0.41762 Eigenvalues --- 0.43118 0.62562 0.64389 Eigenvectors required to have negative eigenvalues: R20 R9 D43 D34 D44 1 0.71263 -0.34077 -0.19789 0.19262 -0.18305 R5 D38 D45 R13 D36 1 0.18079 -0.17444 -0.16385 -0.13585 0.11122 RFO step: Lambda0=5.123861606D-07 Lambda=-6.12842485D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16925763 RMS(Int)= 0.00640541 Iteration 2 RMS(Cart)= 0.01723520 RMS(Int)= 0.00008232 Iteration 3 RMS(Cart)= 0.00017120 RMS(Int)= 0.00005480 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88834 0.00068 0.00000 0.00116 0.00116 2.88949 R2 2.91132 -0.00002 0.00000 -0.00012 -0.00012 2.91120 R3 2.90852 -0.00005 0.00000 -0.00085 -0.00085 2.90767 R4 2.94224 -0.00002 0.00000 0.00077 0.00077 2.94301 R5 2.73131 0.00069 0.00000 0.00055 0.00054 2.73186 R6 2.05696 -0.00004 0.00000 0.00110 0.00110 2.05806 R7 2.06848 0.00002 0.00000 0.00033 0.00033 2.06881 R8 2.06697 -0.00004 0.00000 0.00019 0.00019 2.06716 R9 2.34177 0.00020 0.00000 0.00831 0.00831 2.35009 R10 2.07331 0.00001 0.00000 0.00002 0.00002 2.07333 R11 2.06409 -0.00002 0.00000 -0.00002 -0.00002 2.06407 R12 2.07260 -0.00001 0.00000 0.00009 0.00009 2.07269 R13 6.66538 0.00022 0.00000 0.00258 0.00258 6.66796 R14 2.07161 0.00001 0.00000 -0.00010 -0.00010 2.07151 R15 2.06975 -0.00007 0.00000 0.00024 0.00024 2.06999 R16 2.06944 -0.00002 0.00000 -0.00017 -0.00017 2.06927 R17 2.07329 -0.00009 0.00000 0.00073 0.00073 2.07402 R18 2.07353 0.00007 0.00000 0.00011 0.00011 2.07364 R19 2.06827 -0.00012 0.00000 0.00010 0.00010 2.06838 R20 2.75090 0.00028 0.00000 -0.02364 -0.02364 2.72727 R21 2.59886 0.00063 0.00000 0.00375 0.00375 2.60261 R22 2.10825 0.00003 0.00000 0.00031 0.00031 2.10856 R23 2.91564 -0.00042 0.00000 0.00222 0.00222 2.91787 R24 2.12050 -0.00061 0.00000 -0.00256 -0.00256 2.11794 R25 2.07508 -0.00016 0.00000 0.00005 0.00005 2.07513 R26 2.07878 -0.00000 0.00000 0.00006 0.00006 2.07884 R27 2.07488 0.00003 0.00000 -0.00034 -0.00034 2.07454 A1 1.95793 -0.00031 0.00000 0.00477 0.00477 1.96271 A2 1.95260 -0.00011 0.00000 -0.00158 -0.00158 1.95101 A3 1.84094 0.00064 0.00000 -0.00341 -0.00341 1.83753 A4 1.91674 0.00026 0.00000 -0.00003 -0.00003 1.91671 A5 1.87817 -0.00027 0.00000 -0.00225 -0.00225 1.87592 A6 1.91432 -0.00022 0.00000 0.00236 0.00236 1.91668 A7 2.11961 0.00164 0.00000 -0.00263 -0.00267 2.11694 A8 1.96750 -0.00065 0.00000 -0.00496 -0.00499 1.96250 A9 2.01087 -0.00047 0.00000 -0.00135 -0.00139 2.00948 A10 1.98729 -0.00056 0.00000 -0.00090 -0.00069 1.98659 A11 1.96328 -0.00045 0.00000 -0.00111 -0.00131 1.96196 A12 1.92793 0.00234 0.00000 0.01204 0.01203 1.93996 A13 1.91685 0.00023 0.00000 -0.00093 -0.00095 1.91589 A14 1.82298 -0.00072 0.00000 -0.01515 -0.01513 1.80785 A15 1.83424 -0.00084 0.00000 0.00584 0.00577 1.84001 A16 1.93610 0.00001 0.00000 0.00080 0.00080 1.93690 A17 1.94646 0.00000 0.00000 0.00165 0.00165 1.94811 A18 1.91569 0.00004 0.00000 -0.00163 -0.00163 1.91406 A19 1.88316 0.00000 0.00000 0.00088 0.00088 1.88404 A20 1.88154 -0.00003 0.00000 -0.00079 -0.00079 1.88076 A21 1.89920 -0.00003 0.00000 -0.00099 -0.00099 1.89822 A22 1.21350 0.00031 0.00000 -0.00317 -0.00317 1.21033 A23 1.92201 -0.00003 0.00000 0.00148 0.00148 1.92349 A24 1.92287 0.00005 0.00000 -0.00114 -0.00114 1.92173 A25 1.95280 -0.00004 0.00000 -0.00017 -0.00017 1.95262 A26 1.89403 0.00000 0.00000 -0.00034 -0.00034 1.89369 A27 1.87847 0.00000 0.00000 0.00048 0.00048 1.87895 A28 1.89210 0.00001 0.00000 -0.00031 -0.00031 1.89180 A29 1.92898 0.00002 0.00000 -0.00076 -0.00076 1.92822 A30 1.90280 -0.00010 0.00000 0.00031 0.00031 1.90312 A31 1.95812 0.00009 0.00000 -0.00124 -0.00124 1.95688 A32 1.88032 -0.00006 0.00000 -0.00288 -0.00288 1.87743 A33 1.87850 0.00000 0.00000 0.00404 0.00404 1.88254 A34 1.91347 0.00005 0.00000 0.00048 0.00048 1.91395 A35 1.77826 0.00275 0.00000 0.03534 0.03534 1.81361 A36 1.95492 0.00001 0.00000 0.00078 0.00078 1.95570 A37 1.97794 0.00000 0.00000 0.00048 0.00048 1.97843 A38 1.96159 0.00038 0.00000 0.00151 0.00151 1.96310 A39 1.87663 -0.00029 0.00000 -0.00420 -0.00420 1.87243 A40 1.81452 0.00011 0.00000 0.00269 0.00268 1.81721 A41 1.86810 -0.00024 0.00000 -0.00139 -0.00139 1.86671 A42 1.92776 -0.00017 0.00000 -0.00088 -0.00088 1.92688 A43 1.95975 0.00010 0.00000 -0.00267 -0.00267 1.95707 A44 1.92402 -0.00014 0.00000 0.00424 0.00424 1.92826 A45 1.88716 0.00002 0.00000 -0.00040 -0.00041 1.88676 A46 1.87545 0.00010 0.00000 0.00047 0.00047 1.87591 A47 1.88710 0.00010 0.00000 -0.00070 -0.00070 1.88640 A48 3.18956 -0.00041 0.00000 -0.01210 -0.01198 3.17758 A49 3.10911 -0.00209 0.00000 -0.05903 -0.05901 3.05010 D1 -2.99976 0.00053 0.00000 0.01488 0.01488 -2.98487 D2 0.78944 -0.00003 0.00000 0.02917 0.02916 0.81859 D3 -0.83663 0.00056 0.00000 0.01725 0.01726 -0.81937 D4 2.95256 -0.00000 0.00000 0.03155 0.03153 2.98409 D5 1.24371 0.00062 0.00000 0.01714 0.01716 1.26086 D6 -1.25029 0.00006 0.00000 0.03144 0.03143 -1.21886 D7 -0.87068 -0.00027 0.00000 -0.01799 -0.01798 -0.88866 D8 1.22895 -0.00025 0.00000 -0.01521 -0.01521 1.21375 D9 -2.94814 -0.00026 0.00000 -0.01647 -0.01647 -2.96461 D10 -3.05367 -0.00010 0.00000 -0.01937 -0.01938 -3.07305 D11 -0.95404 -0.00008 0.00000 -0.01660 -0.01660 -0.97064 D12 1.15206 -0.00009 0.00000 -0.01786 -0.01786 1.13419 D13 1.14659 0.00019 0.00000 -0.02086 -0.02087 1.12572 D14 -3.03696 0.00020 0.00000 -0.01809 -0.01809 -3.05505 D15 -0.93087 0.00019 0.00000 -0.01935 -0.01935 -0.95022 D16 -3.07866 0.00027 0.00000 -0.00398 -0.00397 -3.08263 D17 -0.99003 0.00029 0.00000 -0.00418 -0.00417 -0.99421 D18 1.11614 0.00031 0.00000 -0.00546 -0.00546 1.11069 D19 -0.89260 -0.00001 0.00000 0.00106 0.00105 -0.89155 D20 1.19602 0.00001 0.00000 0.00086 0.00085 1.19688 D21 -2.98099 0.00003 0.00000 -0.00043 -0.00043 -2.98142 D22 1.16804 -0.00032 0.00000 -0.00030 -0.00030 1.16775 D23 -3.02651 -0.00030 0.00000 -0.00050 -0.00050 -3.02701 D24 -0.92034 -0.00027 0.00000 -0.00178 -0.00178 -0.92212 D25 1.17139 0.00002 0.00000 0.00787 0.00788 1.17927 D26 -3.04821 -0.00010 0.00000 0.00410 0.00410 -3.04411 D27 -0.92529 -0.00005 0.00000 0.00410 0.00410 -0.92118 D28 -0.92175 0.00017 0.00000 0.00524 0.00524 -0.91651 D29 1.14184 0.00005 0.00000 0.00147 0.00147 1.14331 D30 -3.01842 0.00010 0.00000 0.00147 0.00147 -3.01695 D31 -3.00622 0.00015 0.00000 0.00527 0.00527 -3.00094 D32 -0.94263 0.00002 0.00000 0.00150 0.00150 -0.94113 D33 1.18030 0.00007 0.00000 0.00150 0.00150 1.18180 D34 0.89841 -0.00009 0.00000 0.02733 0.02738 0.92579 D35 3.09352 -0.00062 0.00000 0.02437 0.02440 3.11791 D36 -1.14619 -0.00042 0.00000 0.03887 0.03880 -1.10739 D37 -2.90559 0.00044 0.00000 0.01147 0.01151 -2.89408 D38 -0.71049 -0.00009 0.00000 0.00850 0.00853 -0.70196 D39 1.33299 0.00011 0.00000 0.02301 0.02293 1.35591 D40 -1.09598 -0.00055 0.00000 -0.21923 -0.21966 -1.31563 D41 3.02766 -0.00069 0.00000 -0.21356 -0.21331 2.81435 D42 1.01969 0.00006 0.00000 -0.19811 -0.19794 0.82175 D43 1.24883 -0.00008 0.00000 0.00104 0.00104 1.24987 D44 -0.88801 -0.00009 0.00000 -0.00209 -0.00209 -0.89010 D45 -2.93647 -0.00004 0.00000 -0.00097 -0.00097 -2.93744 D46 2.48002 -0.00026 0.00000 -0.05502 -0.05502 2.42500 D47 -1.67616 -0.00063 0.00000 -0.05961 -0.05961 -1.73577 D48 0.44465 -0.00066 0.00000 -0.05994 -0.05994 0.38471 D49 1.05945 0.00017 0.00000 -0.00598 -0.00598 1.05346 D50 -3.11579 0.00014 0.00000 -0.00892 -0.00892 -3.12471 D51 -1.01053 0.00024 0.00000 -0.00866 -0.00867 -1.01920 D52 -3.05356 -0.00003 0.00000 -0.00775 -0.00775 -3.06131 D53 -0.94562 -0.00006 0.00000 -0.01069 -0.01069 -0.95630 D54 1.15965 0.00004 0.00000 -0.01043 -0.01043 1.14921 D55 -1.11299 -0.00015 0.00000 -0.00721 -0.00721 -1.12020 D56 0.99496 -0.00018 0.00000 -0.01015 -0.01015 0.98482 D57 3.10022 -0.00008 0.00000 -0.00989 -0.00989 3.09033 Item Value Threshold Converged? Maximum Force 0.002751 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.765231 0.001800 NO RMS Displacement 0.179569 0.001200 NO Predicted change in Energy=-3.552990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060783 0.085519 0.097629 2 6 0 0.543371 0.256665 1.538401 3 6 0 1.940720 0.121317 1.883305 4 1 0 2.607141 0.749243 1.283211 5 1 0 2.126504 0.295634 2.947120 6 1 0 -0.154459 -0.160641 2.262960 7 6 0 -1.415985 0.486675 -0.079848 8 1 0 -2.050023 -0.009238 0.665690 9 1 0 -1.555283 1.565054 0.023683 10 1 0 -1.765078 0.179679 -1.073279 11 6 0 0.937172 0.869153 -0.895031 12 1 0 0.533995 0.777515 -1.910263 13 1 0 0.957205 1.930153 -0.623455 14 1 0 1.966979 0.497320 -0.911832 15 6 0 0.169200 -1.440643 -0.193042 16 1 0 -0.557364 -1.999120 0.410917 17 1 0 -0.068830 -1.621782 -1.248813 18 1 0 1.165651 -1.833393 0.032448 19 1 0 2.348050 -1.032497 1.661119 20 8 0 2.933814 -2.336624 1.463692 21 6 0 2.428311 -3.087282 2.501849 22 1 0 2.142664 -4.115266 2.175249 23 6 0 3.410796 -3.237801 3.683465 24 1 0 3.662922 -2.253309 4.099467 25 1 0 2.993649 -3.854460 4.493332 26 1 0 4.346588 -3.703544 3.347995 27 1 0 1.479790 -2.659187 2.917973 28 35 0 -0.073273 2.491516 2.178715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529054 0.000000 3 C 2.593084 1.445636 0.000000 4 H 2.886186 2.137031 1.094770 0.000000 5 H 3.525755 2.119509 1.093894 1.790354 0.000000 6 H 2.189882 1.089081 2.147886 3.068262 2.424676 7 C 1.540541 2.551610 3.905756 4.255868 4.663503 8 H 2.187961 2.749186 4.174406 4.758761 4.768779 9 H 2.192295 2.900103 4.214808 4.424672 4.869647 10 H 2.171097 3.486508 4.741070 4.999375 5.596559 11 C 1.538673 2.540042 3.047215 2.747346 4.062703 12 H 2.175872 3.487787 4.098857 3.807494 5.134439 13 H 2.173985 2.765039 3.243923 2.784279 4.097307 14 H 2.195945 2.843979 2.820436 2.300323 3.867511 15 C 1.557374 2.453315 3.144713 3.594228 4.087336 16 H 2.196810 2.751619 3.592298 4.281178 4.347571 17 H 2.178206 3.416418 4.109361 4.381064 5.108995 18 H 2.215222 2.650184 2.801303 3.211279 3.735146 19 H 2.987649 2.221230 1.243612 1.839712 1.861938 20 O 3.998401 3.527740 2.683987 3.108354 3.127474 21 C 4.631644 3.957678 3.303854 4.029390 3.425416 22 H 5.128091 4.698627 4.251429 4.967385 4.477955 23 C 5.926657 5.003471 4.084773 4.722669 3.831027 24 H 5.870283 4.752960 3.676438 4.249857 3.191487 25 H 6.591459 5.624662 4.871109 5.625686 4.512869 26 H 6.579513 5.781206 4.750061 5.207333 4.591611 27 H 4.183459 3.358912 3.002365 3.944713 3.024905 28 Br 3.183977 2.405163 3.124305 3.319950 3.201775 6 7 8 9 10 6 H 0.000000 7 C 2.738470 0.000000 8 H 2.483417 1.097160 0.000000 9 H 3.155105 1.092256 1.770688 0.000000 10 H 3.720270 1.096822 1.772257 1.779495 0.000000 11 C 3.496433 2.519556 3.482923 2.746023 2.794513 12 H 4.332424 2.690247 3.732514 2.953887 2.518668 13 H 3.733445 2.830401 3.803492 2.620053 3.267618 14 H 3.874625 3.483785 4.345283 3.797574 3.749028 15 C 2.788388 2.498034 2.776921 3.472034 2.672394 16 H 2.640531 2.675305 2.500514 3.721441 2.899755 17 H 3.804578 2.761683 3.192294 3.739613 2.480591 18 H 3.084798 3.472776 3.750880 4.353504 3.723475 19 H 2.717517 4.416651 4.623957 4.966333 5.085678 20 O 3.861498 5.410572 5.558072 6.119535 5.903185 21 C 3.910627 5.849525 5.735967 6.607159 6.406176 22 H 4.574224 6.239174 6.059443 7.111264 6.653565 23 C 4.919125 7.164639 7.025036 7.818142 7.816358 24 H 4.724872 7.125270 7.033094 7.643400 7.882888 25 H 5.341296 7.694433 7.407780 8.369090 8.361036 26 H 5.829999 7.906661 7.858708 8.581448 8.484076 27 H 3.056557 5.221962 4.955258 5.952544 5.875238 28 Br 2.654736 3.305052 3.528535 2.774679 4.333851 11 12 13 14 15 11 C 0.000000 12 H 1.096196 0.000000 13 H 1.095389 1.778640 0.000000 14 H 1.095009 1.768846 1.776462 0.000000 15 C 2.533323 2.828806 3.488334 2.739410 0.000000 16 H 3.487998 3.780032 4.336247 3.788692 1.097524 17 H 2.709605 2.560769 3.749675 2.957814 1.097324 18 H 2.866387 3.315110 3.825956 2.639321 1.094538 19 H 3.484357 4.395646 3.991368 3.017553 2.889962 20 O 4.452770 5.180788 5.144760 3.822188 3.345242 21 C 5.423621 6.163751 6.091497 4.971460 3.882969 22 H 5.976977 6.574080 6.766472 5.553096 4.081295 23 C 6.629367 7.462475 7.160825 6.095284 5.363304 24 H 6.490338 7.422461 6.865002 5.962826 5.593939 25 H 7.454936 8.277144 7.986887 7.014829 5.980479 26 H 7.108934 7.890819 7.681072 6.438627 5.925389 27 H 5.223276 6.001442 5.820382 4.986812 3.588999 28 Br 3.619527 4.475078 3.037955 4.206059 4.598467 16 17 18 19 20 16 H 0.000000 17 H 1.770805 0.000000 18 H 1.771859 1.791745 0.000000 19 H 3.307385 3.828350 2.166119 0.000000 20 O 3.662044 4.109082 2.329829 1.443207 0.000000 21 C 3.803991 4.738235 3.043763 2.221579 1.377240 22 H 3.857601 4.778322 3.279191 3.132088 2.072630 23 C 5.290576 6.248734 4.510318 3.175324 2.442749 24 H 5.610778 6.552014 4.790964 3.027344 2.736028 25 H 5.719973 6.880105 5.227406 4.049902 3.389118 26 H 5.964917 6.705243 4.960713 3.738208 2.723049 27 H 3.297122 4.564705 3.017760 2.231519 2.081625 28 Br 4.850285 5.354174 4.984600 4.306899 5.732781 21 22 23 24 25 21 C 0.000000 22 H 1.115801 0.000000 23 C 1.544069 2.157040 0.000000 24 H 2.184527 3.079072 1.098112 0.000000 25 H 2.207753 2.483084 1.100075 1.779534 0.000000 26 H 2.185298 2.530244 1.097799 1.770676 1.779050 27 H 1.120766 1.763862 2.156283 2.515299 2.490422 28 Br 6.122527 6.968498 6.872269 6.337334 7.418549 26 27 28 26 H 0.000000 27 H 3.081255 0.000000 28 Br 7.699426 5.430308 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 -0.599149 1.446306 -0.045795 2 6 0 -0.226585 -0.027723 -0.208403 3 6 0 0.678868 -0.679200 0.711160 4 1 0 0.394209 -0.571693 1.762793 5 1 0 0.824954 -1.736948 0.473604 6 1 0 -0.111050 -0.314619 -1.252644 7 6 0 -1.736924 1.873545 -0.992474 8 1 0 -1.518764 1.579214 -2.026657 9 1 0 -2.689084 1.420633 -0.707363 10 1 0 -1.844914 2.964824 -0.970908 11 6 0 -0.975562 1.783189 1.407594 12 1 0 -1.295175 2.829022 1.483279 13 1 0 -1.799350 1.142964 1.741301 14 1 0 -0.131102 1.643726 2.090588 15 6 0 0.675724 2.239882 -0.458528 16 1 0 0.871830 2.120223 -1.531740 17 1 0 0.509507 3.307901 -0.269244 18 1 0 1.564439 1.903549 0.084685 19 1 0 1.812167 -0.169527 0.661797 20 8 0 3.168386 0.323463 0.683672 21 6 0 3.719319 -0.171261 -0.477581 22 1 0 4.366847 0.580778 -0.987637 23 6 0 4.573565 -1.438676 -0.258325 24 1 0 3.961088 -2.244027 0.168442 25 1 0 5.017323 -1.806578 -1.195283 26 1 0 5.388962 -1.234885 0.447905 27 1 0 2.943366 -0.428714 -1.244218 28 35 0 -2.293368 -1.249427 -0.064685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1066696 0.4008787 0.3258884 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 818.2966843476 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.45D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999894 -0.005417 -0.003222 -0.013150 Ang= -1.67 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12879552. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 500 481. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2062. Iteration 1 A^-1*A deviation from orthogonality is 4.15D-15 for 1530 1500. Error on total polarization charges = 0.01149 SCF Done: E(RB3LYP) = -2962.70045246 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 0.19727571D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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=218439523. 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= 3.18D+02 1.51D+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= 4.10D+01 1.19D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 7.86D-01 9.32D-02. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.82D-03 4.58D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.75D-06 1.66D-04. 42 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 1.17D-09 3.40D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 7.50D-13 7.93D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 6.01D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 466 with 87 vectors. Isotropic polarizability for W= 0.000000 180.25 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. 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 -0.000034980 -0.000008433 0.000016197 2 6 -0.000006262 0.000099967 -0.000029714 3 6 0.000086538 0.000050461 0.000064902 4 1 -0.000000022 -0.000010353 0.000047597 5 1 0.000048333 -0.000066449 -0.000045819 6 1 0.000012428 0.000082342 0.000034786 7 6 -0.000001971 -0.000008101 -0.000011242 8 1 -0.000017452 0.000038373 0.000056913 9 1 0.000094846 -0.000037408 0.000077332 10 1 -0.000040575 0.000002240 0.000039382 11 6 -0.000022216 -0.000014291 -0.000037069 12 1 -0.000061798 -0.000039337 -0.000010755 13 1 -0.000019386 0.000021428 -0.000057820 14 1 -0.000041653 -0.000027643 0.000025461 15 6 -0.000203794 0.000174137 -0.000180379 16 1 0.000077001 -0.000022993 -0.000002555 17 1 0.000065079 -0.000033902 0.000013295 18 1 -0.000025163 -0.000123204 -0.000170812 19 1 -0.000051974 0.000034609 0.000008004 20 8 0.000655600 -0.000136404 0.000784569 21 6 0.000306514 0.000039328 0.000203517 22 1 -0.000078326 0.000039390 -0.000020644 23 6 -0.000838882 -0.000028011 -0.000264066 24 1 -0.000112669 -0.000051676 -0.000124975 25 1 0.000051101 0.000052611 0.000005619 26 1 -0.000060948 0.000176268 -0.000493338 27 1 0.000370618 -0.000214912 0.000165155 28 35 -0.000149985 0.000011964 -0.000093542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838882 RMS 0.000182285 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001299734 RMS 0.000244156 Search for a saddle point. Step number 21 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05121 0.00023 0.00149 0.00289 0.00307 Eigenvalues --- 0.00326 0.00373 0.00720 0.01062 0.01986 Eigenvalues --- 0.02303 0.03633 0.03945 0.04211 0.04506 Eigenvalues --- 0.04517 0.04566 0.04578 0.04712 0.04742 Eigenvalues --- 0.04843 0.05004 0.05217 0.05267 0.05479 Eigenvalues --- 0.06045 0.06306 0.06507 0.08501 0.08687 Eigenvalues --- 0.08876 0.09265 0.10287 0.10554 0.12085 Eigenvalues --- 0.12092 0.12272 0.12394 0.12552 0.12835 Eigenvalues --- 0.13103 0.14151 0.14253 0.14860 0.15254 Eigenvalues --- 0.16269 0.16651 0.17765 0.18488 0.19087 Eigenvalues --- 0.22627 0.23627 0.26003 0.26181 0.26815 Eigenvalues --- 0.27113 0.27831 0.28192 0.31523 0.32774 Eigenvalues --- 0.33035 0.33181 0.33272 0.33626 0.33658 Eigenvalues --- 0.33773 0.33865 0.34012 0.34055 0.34327 Eigenvalues --- 0.34542 0.34737 0.35099 0.35328 0.41171 Eigenvalues --- 0.41568 0.57633 0.67168 Eigenvectors required to have negative eigenvalues: R20 R9 D34 D43 R5 1 0.71038 -0.34961 0.20247 -0.19544 0.18422 D44 D38 D45 R13 D36 1 -0.17780 -0.16055 -0.15935 -0.12848 0.12152 RFO step: Lambda0=8.090887209D-08 Lambda=-1.13414812D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09638710 RMS(Int)= 0.00231700 Iteration 2 RMS(Cart)= 0.00454245 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000371 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88949 0.00045 0.00000 -0.00027 -0.00027 2.88922 R2 2.91120 0.00009 0.00000 -0.00003 -0.00003 2.91117 R3 2.90767 -0.00006 0.00000 0.00002 0.00002 2.90769 R4 2.94301 0.00006 0.00000 -0.00020 -0.00020 2.94281 R5 2.73186 0.00044 0.00000 0.00015 0.00015 2.73201 R6 2.05806 -0.00002 0.00000 -0.00042 -0.00042 2.05764 R7 2.06881 -0.00003 0.00000 -0.00002 -0.00002 2.06879 R8 2.06716 -0.00005 0.00000 -0.00023 -0.00023 2.06693 R9 2.35009 0.00011 0.00000 -0.00625 -0.00625 2.34383 R10 2.07333 0.00003 0.00000 0.00012 0.00012 2.07345 R11 2.06407 -0.00004 0.00000 -0.00009 -0.00009 2.06398 R12 2.07269 -0.00002 0.00000 -0.00013 -0.00013 2.07257 R13 6.66796 -0.00011 0.00000 0.05549 0.05549 6.72345 R14 2.07151 0.00004 0.00000 0.00005 0.00005 2.07156 R15 2.06999 0.00000 0.00000 -0.00032 -0.00032 2.06967 R16 2.06927 -0.00003 0.00000 0.00008 0.00008 2.06934 R17 2.07402 -0.00004 0.00000 -0.00047 -0.00047 2.07355 R18 2.07364 -0.00002 0.00000 0.00004 0.00004 2.07369 R19 2.06838 -0.00002 0.00000 0.00030 0.00030 2.06868 R20 2.72727 0.00018 0.00000 0.01262 0.01262 2.73988 R21 2.60261 -0.00024 0.00000 -0.00216 -0.00216 2.60045 R22 2.10856 -0.00001 0.00000 0.00024 0.00024 2.10880 R23 2.91787 -0.00130 0.00000 -0.00254 -0.00254 2.91532 R24 2.11794 -0.00033 0.00000 -0.00015 -0.00015 2.11780 R25 2.07513 -0.00012 0.00000 0.00050 0.00050 2.07563 R26 2.07884 -0.00004 0.00000 -0.00011 -0.00011 2.07873 R27 2.07454 0.00002 0.00000 0.00008 0.00008 2.07462 A1 1.96271 -0.00016 0.00000 -0.00372 -0.00372 1.95898 A2 1.95101 0.00013 0.00000 0.00102 0.00102 1.95204 A3 1.83753 0.00021 0.00000 0.00280 0.00280 1.84033 A4 1.91671 0.00006 0.00000 0.00040 0.00040 1.91710 A5 1.87592 -0.00008 0.00000 0.00147 0.00147 1.87739 A6 1.91668 -0.00017 0.00000 -0.00188 -0.00188 1.91479 A7 2.11694 0.00117 0.00000 0.00281 0.00280 2.11975 A8 1.96250 -0.00046 0.00000 0.00183 0.00182 1.96432 A9 2.00948 -0.00049 0.00000 -0.00049 -0.00050 2.00898 A10 1.98659 0.00009 0.00000 0.00135 0.00136 1.98795 A11 1.96196 -0.00025 0.00000 -0.00036 -0.00038 1.96159 A12 1.93996 0.00057 0.00000 -0.00258 -0.00258 1.93738 A13 1.91589 0.00002 0.00000 -0.00002 -0.00002 1.91588 A14 1.80785 -0.00020 0.00000 0.00308 0.00308 1.81093 A15 1.84001 -0.00024 0.00000 -0.00146 -0.00146 1.83854 A16 1.93690 0.00000 0.00000 -0.00056 -0.00056 1.93634 A17 1.94811 0.00003 0.00000 -0.00127 -0.00127 1.94684 A18 1.91406 -0.00008 0.00000 0.00140 0.00140 1.91546 A19 1.88404 -0.00003 0.00000 -0.00007 -0.00007 1.88397 A20 1.88076 0.00003 0.00000 -0.00003 -0.00003 1.88072 A21 1.89822 0.00004 0.00000 0.00057 0.00057 1.89879 A22 1.21033 -0.00023 0.00000 -0.01711 -0.01711 1.19322 A23 1.92349 -0.00010 0.00000 -0.00065 -0.00065 1.92284 A24 1.92173 0.00010 0.00000 0.00001 0.00001 1.92174 A25 1.95262 -0.00007 0.00000 -0.00048 -0.00048 1.95214 A26 1.89369 -0.00000 0.00000 0.00049 0.00049 1.89419 A27 1.87895 0.00006 0.00000 0.00010 0.00010 1.87905 A28 1.89180 0.00002 0.00000 0.00058 0.00058 1.89238 A29 1.92822 0.00003 0.00000 0.00058 0.00058 1.92880 A30 1.90312 0.00000 0.00000 -0.00067 -0.00067 1.90245 A31 1.95688 0.00022 0.00000 0.00095 0.00095 1.95783 A32 1.87743 -0.00001 0.00000 0.00069 0.00069 1.87813 A33 1.88254 -0.00009 0.00000 -0.00137 -0.00137 1.88117 A34 1.91395 -0.00016 0.00000 -0.00020 -0.00020 1.91375 A35 1.81361 0.00080 0.00000 -0.01168 -0.01168 1.80192 A36 1.95570 0.00004 0.00000 0.00044 0.00044 1.95615 A37 1.97843 -0.00043 0.00000 -0.00388 -0.00388 1.97454 A38 1.96310 0.00042 0.00000 0.00036 0.00036 1.96346 A39 1.87243 0.00014 0.00000 0.00283 0.00283 1.87526 A40 1.81721 -0.00003 0.00000 -0.00078 -0.00078 1.81642 A41 1.86671 -0.00013 0.00000 0.00144 0.00144 1.86815 A42 1.92688 -0.00013 0.00000 0.00033 0.00032 1.92719 A43 1.95707 0.00027 0.00000 0.00406 0.00406 1.96114 A44 1.92826 -0.00069 0.00000 -0.00681 -0.00681 1.92145 A45 1.88676 0.00001 0.00000 0.00076 0.00075 1.88751 A46 1.87591 0.00026 0.00000 -0.00108 -0.00109 1.87482 A47 1.88640 0.00030 0.00000 0.00273 0.00274 1.88914 A48 3.17758 -0.00025 0.00000 0.00418 0.00419 3.18177 A49 3.05010 -0.00037 0.00000 0.00787 0.00787 3.05797 D1 -2.98487 -0.00001 0.00000 -0.01899 -0.01899 -3.00386 D2 0.81859 -0.00009 0.00000 -0.02495 -0.02495 0.79364 D3 -0.81937 0.00006 0.00000 -0.02052 -0.02052 -0.83989 D4 2.98409 -0.00003 0.00000 -0.02647 -0.02648 2.95762 D5 1.26086 0.00005 0.00000 -0.02052 -0.02052 1.24034 D6 -1.21886 -0.00004 0.00000 -0.02647 -0.02647 -1.24533 D7 -0.88866 0.00003 0.00000 -0.00746 -0.00746 -0.89613 D8 1.21375 0.00002 0.00000 -0.00880 -0.00880 1.20495 D9 -2.96461 0.00004 0.00000 -0.00796 -0.00796 -2.97257 D10 -3.07305 -0.00007 0.00000 -0.00638 -0.00638 -3.07942 D11 -0.97064 -0.00008 0.00000 -0.00771 -0.00771 -0.97835 D12 1.13419 -0.00006 0.00000 -0.00688 -0.00688 1.12732 D13 1.12572 0.00015 0.00000 -0.00521 -0.00521 1.12052 D14 -3.05505 0.00014 0.00000 -0.00654 -0.00654 -3.06159 D15 -0.95022 0.00016 0.00000 -0.00571 -0.00571 -0.95593 D16 -3.08263 0.00008 0.00000 -0.00859 -0.00859 -3.09122 D17 -0.99421 0.00007 0.00000 -0.00839 -0.00839 -1.00259 D18 1.11069 0.00012 0.00000 -0.00796 -0.00796 1.10272 D19 -0.89155 0.00002 0.00000 -0.01239 -0.01239 -0.90394 D20 1.19688 0.00001 0.00000 -0.01219 -0.01219 1.18469 D21 -2.98142 0.00006 0.00000 -0.01176 -0.01176 -2.99318 D22 1.16775 -0.00015 0.00000 -0.01149 -0.01149 1.15626 D23 -3.02701 -0.00016 0.00000 -0.01128 -0.01128 -3.03829 D24 -0.92212 -0.00011 0.00000 -0.01086 -0.01086 -0.93298 D25 1.17927 -0.00011 0.00000 -0.00234 -0.00234 1.17693 D26 -3.04411 -0.00011 0.00000 -0.00156 -0.00155 -3.04566 D27 -0.92118 -0.00016 0.00000 -0.00164 -0.00164 -0.92282 D28 -0.91651 0.00000 0.00000 -0.00021 -0.00021 -0.91672 D29 1.14331 0.00001 0.00000 0.00057 0.00057 1.14388 D30 -3.01695 -0.00005 0.00000 0.00049 0.00048 -3.01647 D31 -3.00094 0.00007 0.00000 -0.00050 -0.00050 -3.00144 D32 -0.94113 0.00008 0.00000 0.00029 0.00029 -0.94084 D33 1.18180 0.00002 0.00000 0.00020 0.00020 1.18200 D34 0.92579 0.00008 0.00000 -0.00577 -0.00577 0.92002 D35 3.11791 -0.00003 0.00000 -0.00499 -0.00499 3.11292 D36 -1.10739 -0.00012 0.00000 -0.00881 -0.00881 -1.11620 D37 -2.89408 0.00020 0.00000 0.00117 0.00117 -2.89291 D38 -0.70196 0.00009 0.00000 0.00195 0.00195 -0.70001 D39 1.35591 0.00000 0.00000 -0.00186 -0.00187 1.35405 D40 -1.31563 0.00031 0.00000 0.13601 0.13598 -1.17965 D41 2.81435 0.00013 0.00000 0.13243 0.13244 2.94679 D42 0.82175 0.00033 0.00000 0.13048 0.13050 0.95224 D43 1.24987 0.00030 0.00000 0.00262 0.00262 1.25249 D44 -0.89010 0.00028 0.00000 0.00460 0.00460 -0.88550 D45 -2.93744 0.00023 0.00000 0.00398 0.00398 -2.93346 D46 2.42500 -0.00004 0.00000 0.01038 0.01038 2.43538 D47 -1.73577 -0.00014 0.00000 0.01157 0.01157 -1.72419 D48 0.38471 -0.00032 0.00000 0.01084 0.01084 0.39555 D49 1.05346 0.00004 0.00000 0.01294 0.01294 1.06641 D50 -3.12471 0.00015 0.00000 0.01686 0.01687 -3.10784 D51 -1.01920 0.00023 0.00000 0.01836 0.01835 -1.00084 D52 -3.06131 -0.00009 0.00000 0.01298 0.01298 -3.04833 D53 -0.95630 0.00002 0.00000 0.01690 0.01691 -0.93939 D54 1.14921 0.00010 0.00000 0.01840 0.01839 1.16760 D55 -1.12020 -0.00011 0.00000 0.01401 0.01402 -1.10618 D56 0.98482 -0.00000 0.00000 0.01794 0.01794 1.00276 D57 3.09033 0.00008 0.00000 0.01943 0.01943 3.10976 Item Value Threshold Converged? Maximum Force 0.001300 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.401743 0.001800 NO RMS Displacement 0.098101 0.001200 NO Predicted change in Energy=-6.034085D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083907 0.068382 0.120575 2 6 0 0.608319 0.266886 1.542952 3 6 0 2.017238 0.160734 1.849181 4 1 0 2.656579 0.787150 1.218832 5 1 0 2.230393 0.357739 2.903737 6 1 0 -0.060591 -0.146619 2.296069 7 6 0 -1.411313 0.417795 -0.003697 8 1 0 -2.000336 -0.100823 0.763104 9 1 0 -1.583190 1.490561 0.108350 10 1 0 -1.785735 0.100532 -0.984525 11 6 0 0.896107 0.875896 -0.906948 12 1 0 0.466333 0.754518 -1.908083 13 1 0 0.879520 1.939867 -0.647725 14 1 0 1.939554 0.546662 -0.951183 15 6 0 0.236426 -1.454124 -0.168917 16 1 0 -0.446653 -2.035917 0.462695 17 1 0 -0.032742 -1.647645 -1.214990 18 1 0 1.253619 -1.811062 0.021541 19 1 0 2.432293 -0.989147 1.639764 20 8 0 3.021732 -2.301167 1.457208 21 6 0 2.407777 -3.060282 2.426976 22 1 0 2.144294 -4.079728 2.057375 23 6 0 3.269217 -3.236261 3.694630 24 1 0 3.477803 -2.260920 4.154664 25 1 0 2.781055 -3.872723 4.447389 26 1 0 4.234430 -3.690172 3.434653 27 1 0 1.427255 -2.627059 2.753837 28 35 0 -0.028282 2.507582 2.165196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528912 0.000000 3 C 2.595067 1.445716 0.000000 4 H 2.888155 2.138012 1.094757 0.000000 5 H 3.526630 2.119224 1.093771 1.790232 0.000000 6 H 2.190863 1.088858 2.147451 3.068449 2.423271 7 C 1.540524 2.548296 3.905662 4.263654 4.660343 8 H 2.187589 2.747445 4.169997 4.762672 4.763575 9 H 2.191336 2.891051 4.214500 4.438874 4.862190 10 H 2.172059 3.485299 4.743007 5.006034 5.595893 11 C 1.538684 2.540812 3.060170 2.761536 4.070642 12 H 2.175427 3.488207 4.107908 3.817832 5.140325 13 H 2.173877 2.769744 3.270207 2.823249 4.115928 14 H 2.195642 2.840981 2.827899 2.298026 3.870489 15 C 1.557271 2.455744 3.138754 3.578588 4.086557 16 H 2.196956 2.753693 3.580276 4.262804 4.342217 17 H 2.177634 3.417987 4.106312 4.368543 5.109526 18 H 2.215930 2.654991 2.794881 3.186300 3.736956 19 H 2.990188 2.216726 1.240304 1.839217 1.858088 20 O 4.004019 3.525168 2.687677 3.118951 3.128649 21 C 4.528620 3.884533 3.295651 4.040327 3.455667 22 H 5.020280 4.638632 4.247471 4.965087 4.518281 23 C 5.817279 4.897156 4.063583 4.763689 3.823808 24 H 5.763511 4.630851 3.648687 4.310945 3.158833 25 H 6.444242 5.503899 4.858280 5.670405 4.536839 26 H 6.506665 5.690828 4.717960 5.238882 4.547925 27 H 4.000507 3.242193 2.989695 3.940089 3.094596 28 Br 3.184770 2.411051 3.129171 3.326255 3.204509 6 7 8 9 10 6 H 0.000000 7 C 2.726158 0.000000 8 H 2.472789 1.097223 0.000000 9 H 3.128063 1.092210 1.770655 0.000000 10 H 3.714768 1.096755 1.772232 1.779770 0.000000 11 C 3.495730 2.519902 3.483165 2.748737 2.792755 12 H 4.331811 2.695482 3.735145 2.967879 2.520410 13 H 3.728694 2.824782 3.801109 2.615046 3.255790 14 H 3.876321 3.484630 4.345199 3.797799 3.752055 15 C 2.806055 2.499284 2.775462 3.472614 2.677929 16 H 2.660780 2.677461 2.499753 3.722006 2.907233 17 H 3.818558 2.762921 3.190131 3.742119 2.486407 18 H 3.109823 3.474234 3.750074 4.353819 3.728811 19 H 2.712022 4.410642 4.604981 4.961682 5.085868 20 O 3.853113 5.401748 5.526704 6.115711 5.902707 21 C 3.820917 5.708821 5.564020 6.481822 6.262158 22 H 4.515290 6.092461 5.889378 6.980040 6.494063 23 C 4.752839 6.995506 6.796543 7.664862 7.653836 24 H 4.521601 6.954922 6.795491 7.487317 7.726095 25 H 5.156257 7.469717 7.117787 8.163255 8.133144 26 H 5.683340 7.782805 7.674171 8.470478 8.375020 27 H 2.928450 4.993255 4.700347 5.745970 5.633685 28 Br 2.657622 3.314225 3.557898 2.771767 4.336275 11 12 13 14 15 11 C 0.000000 12 H 1.096224 0.000000 13 H 1.095220 1.778841 0.000000 14 H 1.095050 1.768966 1.776732 0.000000 15 C 2.531572 2.820577 3.487406 2.741483 0.000000 16 H 3.486773 3.773680 4.335739 3.789822 1.097276 17 H 2.706642 2.549479 3.744897 2.962184 1.097347 18 H 2.865249 3.305369 3.828490 2.641129 1.094697 19 H 3.510555 4.415041 4.027758 3.051968 2.882597 20 O 4.494579 5.214638 5.196747 3.883502 3.334620 21 C 5.375285 6.092178 6.065546 4.963994 3.746087 22 H 5.907909 6.473820 6.719580 5.522393 3.935751 23 C 6.611808 7.427844 7.166519 6.136944 5.225019 24 H 6.490353 7.410716 6.889168 6.026475 5.463588 25 H 7.400767 8.195201 7.960040 7.027352 5.799573 26 H 7.130419 7.905609 7.721307 6.515580 5.828350 27 H 5.094522 5.838829 5.720791 4.905316 3.366948 28 Br 3.599301 4.462004 3.009806 4.174854 4.605786 16 17 18 19 20 16 H 0.000000 17 H 1.771074 0.000000 18 H 1.770904 1.791770 0.000000 19 H 3.281700 3.828791 2.164131 0.000000 20 O 3.617887 4.110662 2.329714 1.449883 0.000000 21 C 3.613239 4.606039 2.945972 2.215830 1.376098 22 H 3.665129 4.622000 3.175652 3.131938 2.072047 23 C 5.068916 6.126255 4.425540 3.157916 2.437561 24 H 5.392830 6.444627 4.715090 3.005864 2.736035 25 H 5.446994 6.703057 5.115823 4.039729 3.386576 26 H 5.786331 6.633239 4.905672 3.710102 2.703749 27 H 3.018329 4.340786 2.856824 2.221265 2.080819 28 Br 4.870003 5.356453 4.988909 4.307856 5.738283 21 22 23 24 25 21 C 0.000000 22 H 1.115930 0.000000 23 C 1.542723 2.158122 0.000000 24 H 2.183767 3.079761 1.098376 0.000000 25 H 2.209404 2.482033 1.100015 1.780184 0.000000 26 H 2.179182 2.533243 1.097843 1.770215 1.780803 27 H 1.120689 1.763364 2.156164 2.510204 2.500515 28 Br 6.083093 6.937173 6.797382 6.244135 7.335467 26 27 28 26 H 0.000000 27 H 3.077979 0.000000 28 Br 7.628525 5.369323 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 -0.550987 1.440044 -0.058981 2 6 0 -0.204415 -0.044347 -0.177484 3 6 0 0.657650 -0.696693 0.782403 4 1 0 0.347795 -0.557747 1.823161 5 1 0 0.782906 -1.762868 0.572844 6 1 0 -0.067741 -0.360003 -1.210583 7 6 0 -1.630544 1.869347 -1.070648 8 1 0 -1.362177 1.555847 -2.087307 9 1 0 -2.602375 1.433093 -0.829508 10 1 0 -1.724168 2.962099 -1.071322 11 6 0 -0.993690 1.812532 1.366787 12 1 0 -1.284058 2.868773 1.408609 13 1 0 -1.853347 1.203167 1.665399 14 1 0 -0.191038 1.659514 2.095807 15 6 0 0.759020 2.201678 -0.417991 16 1 0 1.009174 2.058503 -1.476735 17 1 0 0.603683 3.275814 -0.255901 18 1 0 1.612154 1.859287 0.176392 19 1 0 1.801820 -0.219082 0.748995 20 8 0 3.176255 0.241512 0.779680 21 6 0 3.669492 -0.156660 -0.441722 22 1 0 4.329504 0.617611 -0.900185 23 6 0 4.476851 -1.469332 -0.370612 24 1 0 3.841567 -2.291103 -0.013487 25 1 0 4.893555 -1.757841 -1.346908 26 1 0 5.307242 -1.363335 0.339653 27 1 0 2.860263 -0.309656 -1.201778 28 35 0 -2.309002 -1.215531 -0.067003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1123145 0.4049056 0.3309303 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 820.1682051077 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.45D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999970 -0.000605 0.002379 0.007412 Ang= -0.89 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= 12595203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1577 254. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2029 1914. Error on total polarization charges = 0.01142 SCF Done: E(RB3LYP) = -2962.70048172 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 0.19728261D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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=218439523. 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= 3.24D+02 1.53D+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= 4.25D+01 1.23D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 8.03D-01 9.67D-02. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.86D-03 4.40D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.83D-06 1.60D-04. 41 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 1.21D-09 3.43D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 7.86D-13 8.25D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 6.41D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 465 with 87 vectors. Isotropic polarizability for W= 0.000000 180.23 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. 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 -0.000005640 -0.000012864 0.000026387 2 6 0.000007541 0.000016296 -0.000022539 3 6 -0.000059862 0.000074012 -0.000043059 4 1 -0.000023100 0.000000100 -0.000030897 5 1 0.000066151 -0.000002477 0.000008435 6 1 0.000003109 0.000040500 0.000019291 7 6 0.000005761 -0.000005054 0.000009781 8 1 -0.000019120 -0.000015516 0.000007981 9 1 -0.000016930 0.000032461 -0.000006913 10 1 -0.000018389 -0.000012665 0.000013746 11 6 -0.000016918 0.000001253 -0.000024643 12 1 -0.000025103 -0.000030090 -0.000003230 13 1 0.000103216 -0.000020172 -0.000051101 14 1 -0.000014110 -0.000005442 -0.000034922 15 6 -0.000249862 0.000040012 -0.000142703 16 1 0.000030958 -0.000019089 0.000002843 17 1 0.000019989 -0.000018219 0.000007304 18 1 -0.000142657 0.000072519 -0.000159722 19 1 0.000149901 0.000027069 0.000116738 20 8 0.000085116 0.000328463 -0.000203069 21 6 0.000368178 0.000054114 0.000381945 22 1 -0.000007862 0.000010665 0.000054005 23 6 -0.000264050 -0.000105398 -0.000173681 24 1 -0.000101318 -0.000200090 -0.000054529 25 1 0.000035790 0.000031603 0.000013537 26 1 0.000054833 -0.000158802 0.000061022 27 1 0.000093588 -0.000083216 0.000195037 28 35 -0.000059211 -0.000039973 0.000032955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381945 RMS 0.000104537 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000945160 RMS 0.000218256 Search for a saddle point. Step number 22 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04957 0.00150 0.00190 0.00288 0.00296 Eigenvalues --- 0.00334 0.00360 0.00874 0.01327 0.01963 Eigenvalues --- 0.02357 0.03529 0.03978 0.04217 0.04506 Eigenvalues --- 0.04513 0.04585 0.04616 0.04717 0.04797 Eigenvalues --- 0.04857 0.04966 0.05123 0.05277 0.05517 Eigenvalues --- 0.06087 0.06242 0.06510 0.08522 0.08666 Eigenvalues --- 0.09223 0.09530 0.10269 0.10644 0.12084 Eigenvalues --- 0.12135 0.12193 0.12370 0.12604 0.12815 Eigenvalues --- 0.13022 0.14223 0.14334 0.14904 0.15366 Eigenvalues --- 0.16389 0.16632 0.17649 0.18381 0.19129 Eigenvalues --- 0.23202 0.23668 0.26045 0.26205 0.26874 Eigenvalues --- 0.27122 0.27944 0.28357 0.31673 0.32867 Eigenvalues --- 0.33030 0.33101 0.33296 0.33628 0.33662 Eigenvalues --- 0.33782 0.33890 0.33940 0.34082 0.34297 Eigenvalues --- 0.34579 0.34750 0.35164 0.35399 0.41702 Eigenvalues --- 0.42905 0.62444 0.67274 Eigenvectors required to have negative eigenvalues: R20 R9 D34 D43 R5 1 -0.71151 0.34232 -0.20022 0.19494 -0.18266 D44 D38 D45 R13 D36 1 0.18056 0.16470 0.16019 0.14218 -0.12177 RFO step: Lambda0=4.155975211D-08 Lambda=-1.22597884D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05272461 RMS(Int)= 0.00126324 Iteration 2 RMS(Cart)= 0.00192361 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88922 0.00048 0.00000 0.00119 0.00119 2.89042 R2 2.91117 0.00008 0.00000 0.00027 0.00027 2.91144 R3 2.90769 0.00008 0.00000 0.00017 0.00017 2.90786 R4 2.94281 -0.00005 0.00000 -0.00069 -0.00069 2.94212 R5 2.73201 0.00042 0.00000 0.00082 0.00082 2.73283 R6 2.05764 -0.00000 0.00000 0.00006 0.00006 2.05770 R7 2.06879 0.00000 0.00000 0.00016 0.00016 2.06895 R8 2.06693 0.00002 0.00000 0.00022 0.00022 2.06714 R9 2.34383 0.00013 0.00000 0.00140 0.00140 2.34524 R10 2.07345 0.00009 0.00000 0.00006 0.00006 2.07351 R11 2.06398 0.00003 0.00000 0.00003 0.00003 2.06401 R12 2.07257 0.00000 0.00000 0.00001 0.00001 2.07258 R13 6.72345 -0.00005 0.00000 -0.01487 -0.01487 6.70859 R14 2.07156 0.00001 0.00000 0.00006 0.00006 2.07163 R15 2.06967 -0.00003 0.00000 -0.00007 -0.00007 2.06960 R16 2.06934 -0.00001 0.00000 0.00005 0.00005 2.06940 R17 2.07355 -0.00001 0.00000 -0.00000 -0.00000 2.07355 R18 2.07369 -0.00001 0.00000 -0.00014 -0.00014 2.07355 R19 2.06868 -0.00018 0.00000 -0.00046 -0.00046 2.06822 R20 2.73988 0.00016 0.00000 -0.00795 -0.00795 2.73193 R21 2.60045 0.00055 0.00000 0.00054 0.00054 2.60099 R22 2.10880 -0.00003 0.00000 0.00072 0.00072 2.10952 R23 2.91532 -0.00022 0.00000 -0.00175 -0.00175 2.91357 R24 2.11780 -0.00005 0.00000 -0.00008 -0.00008 2.11772 R25 2.07563 -0.00022 0.00000 -0.00037 -0.00037 2.07526 R26 2.07873 -0.00002 0.00000 -0.00012 -0.00012 2.07861 R27 2.07462 0.00009 0.00000 0.00032 0.00032 2.07494 A1 1.95898 -0.00012 0.00000 -0.00031 -0.00031 1.95867 A2 1.95204 -0.00005 0.00000 0.00065 0.00065 1.95268 A3 1.84033 0.00035 0.00000 0.00150 0.00150 1.84183 A4 1.91710 0.00017 0.00000 0.00047 0.00047 1.91757 A5 1.87739 -0.00020 0.00000 -0.00051 -0.00051 1.87688 A6 1.91479 -0.00015 0.00000 -0.00188 -0.00188 1.91291 A7 2.11975 0.00095 0.00000 0.00137 0.00137 2.12112 A8 1.96432 -0.00033 0.00000 -0.00093 -0.00093 1.96339 A9 2.00898 -0.00034 0.00000 -0.00065 -0.00065 2.00834 A10 1.98795 -0.00019 0.00000 -0.00134 -0.00133 1.98662 A11 1.96159 -0.00013 0.00000 -0.00052 -0.00052 1.96106 A12 1.93738 0.00083 0.00000 0.00364 0.00364 1.94102 A13 1.91588 0.00005 0.00000 -0.00030 -0.00030 1.91558 A14 1.81093 -0.00019 0.00000 -0.00135 -0.00135 1.80958 A15 1.83854 -0.00037 0.00000 -0.00004 -0.00004 1.83850 A16 1.93634 0.00010 0.00000 0.00006 0.00006 1.93640 A17 1.94684 0.00002 0.00000 0.00031 0.00031 1.94715 A18 1.91546 -0.00006 0.00000 -0.00012 -0.00012 1.91534 A19 1.88397 0.00002 0.00000 0.00002 0.00002 1.88398 A20 1.88072 -0.00010 0.00000 -0.00020 -0.00020 1.88053 A21 1.89879 0.00000 0.00000 -0.00009 -0.00009 1.89870 A22 1.19322 0.00039 0.00000 0.00256 0.00256 1.19577 A23 1.92284 -0.00007 0.00000 -0.00050 -0.00050 1.92233 A24 1.92174 0.00016 0.00000 0.00123 0.00123 1.92296 A25 1.95214 -0.00001 0.00000 -0.00039 -0.00039 1.95175 A26 1.89419 -0.00002 0.00000 0.00014 0.00014 1.89432 A27 1.87905 -0.00000 0.00000 -0.00024 -0.00024 1.87881 A28 1.89238 -0.00007 0.00000 -0.00024 -0.00024 1.89214 A29 1.92880 0.00006 0.00000 0.00170 0.00170 1.93049 A30 1.90245 0.00001 0.00000 0.00037 0.00037 1.90282 A31 1.95783 0.00000 0.00000 -0.00189 -0.00189 1.95594 A32 1.87813 -0.00001 0.00000 0.00012 0.00012 1.87825 A33 1.88117 0.00001 0.00000 0.00071 0.00071 1.88188 A34 1.91375 -0.00006 0.00000 -0.00095 -0.00095 1.91281 A35 1.80192 0.00086 0.00000 0.01093 0.01093 1.81285 A36 1.95615 -0.00019 0.00000 0.00322 0.00322 1.95937 A37 1.97454 0.00080 0.00000 0.00189 0.00189 1.97644 A38 1.96346 -0.00011 0.00000 -0.00070 -0.00070 1.96276 A39 1.87526 -0.00041 0.00000 -0.00236 -0.00236 1.87290 A40 1.81642 0.00010 0.00000 -0.00092 -0.00093 1.81550 A41 1.86815 -0.00027 0.00000 -0.00161 -0.00161 1.86653 A42 1.92719 -0.00002 0.00000 0.00054 0.00054 1.92774 A43 1.96114 0.00000 0.00000 -0.00126 -0.00126 1.95988 A44 1.92145 0.00012 0.00000 0.00149 0.00149 1.92294 A45 1.88751 -0.00004 0.00000 -0.00069 -0.00069 1.88682 A46 1.87482 0.00002 0.00000 0.00063 0.00063 1.87546 A47 1.88914 -0.00009 0.00000 -0.00071 -0.00071 1.88843 A48 3.18177 -0.00034 0.00000 -0.00446 -0.00445 3.17732 A49 3.05797 -0.00018 0.00000 -0.00551 -0.00550 3.05247 D1 -3.00386 0.00013 0.00000 0.00181 0.00181 -3.00205 D2 0.79364 -0.00010 0.00000 0.00243 0.00243 0.79607 D3 -0.83989 0.00022 0.00000 0.00269 0.00269 -0.83720 D4 2.95762 -0.00001 0.00000 0.00331 0.00331 2.96092 D5 1.24034 0.00023 0.00000 0.00169 0.00169 1.24203 D6 -1.24533 -0.00001 0.00000 0.00230 0.00231 -1.24303 D7 -0.89613 -0.00019 0.00000 0.00220 0.00220 -0.89393 D8 1.20495 -0.00008 0.00000 0.00247 0.00247 1.20742 D9 -2.97257 -0.00010 0.00000 0.00248 0.00248 -2.97009 D10 -3.07942 -0.00016 0.00000 0.00123 0.00123 -3.07819 D11 -0.97835 -0.00005 0.00000 0.00150 0.00150 -0.97685 D12 1.12732 -0.00007 0.00000 0.00151 0.00151 1.12883 D13 1.12052 0.00004 0.00000 0.00353 0.00353 1.12405 D14 -3.06159 0.00015 0.00000 0.00381 0.00381 -3.05779 D15 -0.95593 0.00013 0.00000 0.00382 0.00382 -0.95211 D16 -3.09122 0.00011 0.00000 0.00405 0.00404 -3.08718 D17 -1.00259 0.00015 0.00000 0.00467 0.00467 -0.99792 D18 1.10272 0.00016 0.00000 0.00494 0.00494 1.10767 D19 -0.90394 0.00004 0.00000 0.00446 0.00446 -0.89948 D20 1.18469 0.00008 0.00000 0.00509 0.00509 1.18978 D21 -2.99318 0.00010 0.00000 0.00536 0.00536 -2.98782 D22 1.15626 -0.00019 0.00000 0.00299 0.00299 1.15925 D23 -3.03829 -0.00015 0.00000 0.00362 0.00362 -3.03467 D24 -0.93298 -0.00014 0.00000 0.00389 0.00389 -0.92909 D25 1.17693 -0.00006 0.00000 -0.00878 -0.00878 1.16815 D26 -3.04566 -0.00004 0.00000 -0.00740 -0.00740 -3.05306 D27 -0.92282 -0.00010 0.00000 -0.00958 -0.00958 -0.93240 D28 -0.91672 -0.00000 0.00000 -0.00895 -0.00895 -0.92567 D29 1.14388 0.00002 0.00000 -0.00757 -0.00757 1.13631 D30 -3.01647 -0.00005 0.00000 -0.00975 -0.00975 -3.02622 D31 -3.00144 -0.00000 0.00000 -0.00815 -0.00815 -3.00959 D32 -0.94084 0.00002 0.00000 -0.00677 -0.00677 -0.94761 D33 1.18200 -0.00005 0.00000 -0.00895 -0.00895 1.17304 D34 0.92002 -0.00007 0.00000 -0.00072 -0.00072 0.91930 D35 3.11292 -0.00027 0.00000 -0.00267 -0.00267 3.11025 D36 -1.11620 -0.00028 0.00000 -0.00063 -0.00063 -1.11684 D37 -2.89291 0.00019 0.00000 -0.00142 -0.00142 -2.89434 D38 -0.70001 -0.00001 0.00000 -0.00337 -0.00337 -0.70338 D39 1.35405 -0.00002 0.00000 -0.00134 -0.00134 1.35271 D40 -1.17965 -0.00009 0.00000 0.01078 0.01077 -1.16888 D41 2.94679 -0.00007 0.00000 0.01264 0.01265 2.95944 D42 0.95224 0.00010 0.00000 0.01429 0.01429 0.96654 D43 1.25249 0.00009 0.00000 -0.00073 -0.00073 1.25176 D44 -0.88550 -0.00001 0.00000 -0.00116 -0.00116 -0.88667 D45 -2.93346 0.00003 0.00000 -0.00096 -0.00096 -2.93442 D46 2.43538 -0.00031 0.00000 -0.09863 -0.09863 2.33675 D47 -1.72419 -0.00040 0.00000 -0.09791 -0.09791 -1.82210 D48 0.39555 -0.00023 0.00000 -0.09915 -0.09915 0.29640 D49 1.06641 0.00011 0.00000 -0.00098 -0.00098 1.06543 D50 -3.10784 0.00004 0.00000 -0.00232 -0.00232 -3.11016 D51 -1.00084 0.00001 0.00000 -0.00302 -0.00302 -1.00387 D52 -3.04833 0.00010 0.00000 0.00268 0.00268 -3.04565 D53 -0.93939 0.00004 0.00000 0.00134 0.00134 -0.93806 D54 1.16760 0.00000 0.00000 0.00064 0.00064 1.16824 D55 -1.10618 -0.00010 0.00000 -0.00017 -0.00017 -1.10635 D56 1.00276 -0.00016 0.00000 -0.00152 -0.00151 1.00124 D57 3.10976 -0.00019 0.00000 -0.00221 -0.00221 3.10754 Item Value Threshold Converged? Maximum Force 0.000945 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.209216 0.001800 NO RMS Displacement 0.052791 0.001200 NO Predicted change in Energy=-6.318505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077781 0.072508 0.113072 2 6 0 0.589398 0.290386 1.537950 3 6 0 1.996219 0.195404 1.859178 4 1 0 2.637333 0.817715 1.226426 5 1 0 2.197793 0.408738 2.912953 6 1 0 -0.084095 -0.118572 2.289507 7 6 0 -1.417614 0.415387 -0.027933 8 1 0 -2.011139 -0.094013 0.741613 9 1 0 -1.593953 1.489096 0.066997 10 1 0 -1.783277 0.082573 -1.006916 11 6 0 0.896423 0.868811 -0.918215 12 1 0 0.472402 0.736239 -1.920418 13 1 0 0.879657 1.935689 -0.671400 14 1 0 1.939818 0.538161 -0.952783 15 6 0 0.237119 -1.452237 -0.158438 16 1 0 -0.442565 -2.031220 0.479388 17 1 0 -0.029900 -1.659455 -1.202360 18 1 0 1.256486 -1.800135 0.035700 19 1 0 2.423534 -0.954196 1.669400 20 8 0 3.031198 -2.255602 1.504897 21 6 0 2.414371 -3.030885 2.460355 22 1 0 2.085726 -4.018238 2.056278 23 6 0 3.307037 -3.310911 3.685863 24 1 0 3.580859 -2.371224 4.183872 25 1 0 2.810747 -3.957324 4.424605 26 1 0 4.238218 -3.800884 3.372088 27 1 0 1.469406 -2.566364 2.843911 28 35 0 -0.063974 2.531210 2.127066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529543 0.000000 3 C 2.596998 1.446151 0.000000 4 H 2.888979 2.137559 1.094839 0.000000 5 H 3.528008 2.119333 1.093885 1.790204 0.000000 6 H 2.190796 1.088888 2.147433 3.068052 2.423582 7 C 1.540666 2.548669 3.906896 4.263552 4.660474 8 H 2.187780 2.746764 4.170328 4.761784 4.762624 9 H 2.191697 2.892686 4.216027 4.438334 4.862507 10 H 2.172098 3.485558 4.744662 5.006999 5.596487 11 C 1.538775 2.541965 3.062179 2.762763 4.072232 12 H 2.175166 3.488952 4.110945 3.820496 5.142539 13 H 2.174821 2.769928 3.267894 2.817984 4.112985 14 H 2.195464 2.844078 2.833335 2.305131 3.876495 15 C 1.556904 2.457349 3.143235 3.582116 4.091566 16 H 2.197867 2.752337 3.579014 4.261486 4.341328 17 H 2.177533 3.419753 4.113232 4.376014 5.116233 18 H 2.214074 2.659330 2.802580 3.190251 3.747501 19 H 2.996471 2.220432 1.241045 1.838913 1.858755 20 O 4.009981 3.527823 2.684050 3.110940 3.126642 21 C 4.538771 3.900282 3.308354 4.047717 3.476027 22 H 4.953998 4.590414 4.219199 4.937547 4.510496 23 C 5.885614 4.996842 4.165245 4.852101 3.957727 24 H 5.900406 4.799365 3.808262 4.450399 3.355040 25 H 6.503688 5.595552 4.948739 5.749731 4.660826 26 H 6.552373 5.780696 4.825534 5.338367 4.700539 27 H 4.044472 3.262050 2.979026 3.928397 3.063748 28 Br 3.181428 2.407331 3.126043 3.323293 3.199702 6 7 8 9 10 6 H 0.000000 7 C 2.726520 0.000000 8 H 2.471858 1.097252 0.000000 9 H 3.131105 1.092226 1.770702 0.000000 10 H 3.714039 1.096760 1.772133 1.779730 0.000000 11 C 3.496544 2.520508 3.483673 2.749067 2.794071 12 H 4.331727 2.693808 3.734127 2.964192 2.519891 13 H 3.730386 2.828926 3.804340 2.619813 3.261568 14 H 3.878139 3.484647 4.345191 3.798916 3.751256 15 C 2.806114 2.498637 2.776603 3.472043 2.675361 16 H 2.657679 2.682160 2.506384 3.726713 2.911139 17 H 3.817119 2.758623 3.186683 3.737767 2.479353 18 H 3.115198 3.473240 3.753204 4.352587 3.724486 19 H 2.714959 4.417138 4.611619 4.967652 5.092623 20 O 3.858440 5.410700 5.538974 6.122282 5.912312 21 C 3.840975 5.722978 5.582511 6.498081 6.271829 22 H 4.468771 6.022819 5.823418 6.915779 6.416307 23 C 4.862161 7.071060 6.877502 7.756027 7.710330 24 H 4.700526 7.105577 6.950200 7.656984 7.857439 25 H 5.260681 7.538218 7.193065 8.249461 8.180907 26 H 5.780467 7.831061 7.727533 8.539423 8.397340 27 H 2.951681 5.047100 4.758821 5.791561 5.694356 28 Br 2.654832 3.309542 3.550032 2.769606 4.332858 11 12 13 14 15 11 C 0.000000 12 H 1.096258 0.000000 13 H 1.095184 1.778928 0.000000 14 H 1.095078 1.768859 1.776570 0.000000 15 C 2.529665 2.819460 3.486263 2.737125 0.000000 16 H 3.486598 3.775588 4.336929 3.785311 1.097276 17 H 2.707571 2.550934 3.746235 2.961688 1.097275 18 H 2.857074 3.297632 3.820781 2.629006 1.094455 19 H 3.514423 4.421683 4.026703 3.055643 2.893000 20 O 4.493405 5.218365 5.189636 3.877682 3.349471 21 C 5.378339 6.095378 6.068780 4.961129 3.753749 22 H 5.843398 6.404840 6.659135 5.462281 3.860917 23 C 6.669233 7.472949 7.239111 6.180751 5.259060 24 H 6.613268 7.522046 7.029912 6.127215 5.557049 25 H 7.449962 8.231446 8.026579 7.062875 5.822654 26 H 7.168009 7.923224 7.780617 6.543277 5.830056 27 H 5.126630 5.882180 5.742273 4.926891 3.431314 28 Br 3.599954 4.460016 3.012722 4.180059 4.602394 16 17 18 19 20 16 H 0.000000 17 H 1.771095 0.000000 18 H 1.771167 1.790914 0.000000 19 H 3.284910 3.842361 2.178667 0.000000 20 O 3.628918 4.129764 2.348530 1.445674 0.000000 21 C 3.617408 4.612023 2.955401 2.222236 1.376386 22 H 3.581491 4.545157 3.112934 3.106790 2.074807 23 C 5.096921 6.144686 4.450943 3.225028 2.438519 24 H 5.479666 6.523472 4.789173 3.109652 2.737225 25 H 5.464307 6.709114 5.131440 4.093881 3.386613 26 H 5.780065 6.612724 4.901552 3.780987 2.707619 27 H 3.087553 4.409389 2.918646 2.211091 2.080559 28 Br 4.865587 5.352374 4.987782 4.306414 5.734174 21 22 23 24 25 21 C 0.000000 22 H 1.116312 0.000000 23 C 1.541797 2.155797 0.000000 24 H 2.183199 3.078106 1.098182 0.000000 25 H 2.207641 2.477567 1.099951 1.779533 0.000000 26 H 2.179581 2.532158 1.098011 1.770605 1.780432 27 H 1.120649 1.762996 2.154093 2.508347 2.496508 28 Br 6.098375 6.893583 6.922712 6.445860 7.459475 26 27 28 26 H 0.000000 27 H 3.077228 0.000000 28 Br 7.755924 5.371255 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 -0.557846 1.434094 -0.055090 2 6 0 -0.218094 -0.051938 -0.180717 3 6 0 0.643170 -0.714148 0.773775 4 1 0 0.335910 -0.577736 1.815723 5 1 0 0.759797 -1.780437 0.559277 6 1 0 -0.084689 -0.362733 -1.215747 7 6 0 -1.639625 1.871582 -1.061076 8 1 0 -1.377645 1.558737 -2.079632 9 1 0 -2.612998 1.440632 -0.816564 10 1 0 -1.726836 2.964868 -1.059181 11 6 0 -0.992242 1.804218 1.373943 12 1 0 -1.281525 2.860664 1.418860 13 1 0 -1.850211 1.195074 1.677685 14 1 0 -0.185023 1.649988 2.097689 15 6 0 0.752711 2.193249 -0.415750 16 1 0 1.004750 2.047627 -1.473713 17 1 0 0.599110 3.267888 -0.255847 18 1 0 1.603670 1.851219 0.181507 19 1 0 1.791903 -0.245487 0.742737 20 8 0 3.165192 0.204218 0.785353 21 6 0 3.671907 -0.166489 -0.439495 22 1 0 4.257031 0.653337 -0.920813 23 6 0 4.588596 -1.404187 -0.369345 24 1 0 4.032344 -2.272795 0.007629 25 1 0 5.009799 -1.667625 -1.350712 26 1 0 5.420853 -1.220318 0.322874 27 1 0 2.866603 -0.398247 -1.183557 28 35 0 -2.325024 -1.211334 -0.071672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1236108 0.3984728 0.3275520 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 819.0869442121 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.45D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002275 0.000384 -0.001576 Ang= -0.32 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12632112. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 245 220. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2049. Iteration 1 A^-1*A deviation from orthogonality is 4.57D-15 for 1523 1493. Error on total polarization charges = 0.01147 SCF Done: E(RB3LYP) = -2962.70055128 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 0.19728792D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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=218439523. 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= 3.21D+02 1.52D+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= 4.18D+01 1.26D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 7.94D-01 9.14D-02. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.82D-03 4.24D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.79D-06 1.54D-04. 41 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 1.19D-09 3.29D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 7.82D-13 8.17D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 6.37D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 465 with 87 vectors. Isotropic polarizability for W= 0.000000 180.15 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. 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 -0.000009426 0.000004190 0.000007817 2 6 0.000032055 0.000002419 -0.000008473 3 6 -0.000009305 0.000082060 0.000020062 4 1 0.000002136 -0.000003227 -0.000010305 5 1 0.000010690 0.000003626 -0.000028315 6 1 -0.000004942 -0.000008070 0.000003093 7 6 -0.000003599 -0.000000440 0.000001535 8 1 -0.000000614 0.000001492 0.000005385 9 1 -0.000004445 -0.000009087 0.000006483 10 1 -0.000003570 0.000003823 0.000006327 11 6 -0.000003370 0.000007136 0.000007280 12 1 -0.000004880 0.000009546 0.000005498 13 1 -0.000000813 0.000001558 -0.000006545 14 1 -0.000003473 0.000008130 0.000006760 15 6 -0.000012819 0.000005142 -0.000001224 16 1 0.000016283 0.000011756 0.000016312 17 1 -0.000000845 0.000003311 0.000001395 18 1 -0.000007277 -0.000012826 0.000009124 19 1 -0.000047932 -0.000037763 -0.000032748 20 8 0.000081559 -0.000162517 0.000093334 21 6 -0.000022046 0.000078560 0.000039816 22 1 -0.000014078 0.000020958 -0.000021417 23 6 0.000080861 0.000018298 0.000048977 24 1 -0.000034216 -0.000009453 -0.000151097 25 1 0.000000031 -0.000010283 -0.000017402 26 1 -0.000005379 -0.000015019 -0.000018554 27 1 -0.000004770 -0.000022940 -0.000015953 28 35 -0.000025816 0.000029619 0.000032836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162517 RMS 0.000035392 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000214428 RMS 0.000049834 Search for a saddle point. Step number 23 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04996 0.00156 0.00231 0.00267 0.00319 Eigenvalues --- 0.00333 0.00373 0.00851 0.01320 0.01986 Eigenvalues --- 0.02360 0.03702 0.03951 0.04209 0.04508 Eigenvalues --- 0.04530 0.04590 0.04631 0.04729 0.04803 Eigenvalues --- 0.04854 0.04994 0.05205 0.05284 0.05524 Eigenvalues --- 0.06091 0.06293 0.06609 0.08529 0.08665 Eigenvalues --- 0.09227 0.09627 0.10249 0.10641 0.12011 Eigenvalues --- 0.12190 0.12300 0.12343 0.12600 0.12898 Eigenvalues --- 0.13150 0.14223 0.14316 0.14880 0.15377 Eigenvalues --- 0.16415 0.16619 0.17676 0.18370 0.19138 Eigenvalues --- 0.23136 0.23721 0.26142 0.26254 0.26870 Eigenvalues --- 0.27119 0.27926 0.28335 0.31649 0.32864 Eigenvalues --- 0.33057 0.33130 0.33306 0.33645 0.33659 Eigenvalues --- 0.33787 0.33889 0.33992 0.34074 0.34342 Eigenvalues --- 0.34569 0.34745 0.35157 0.35379 0.41704 Eigenvalues --- 0.43133 0.62237 0.67881 Eigenvectors required to have negative eigenvalues: R20 R9 D34 D43 R5 1 0.71281 -0.34382 0.19799 -0.19427 0.18413 D44 D38 D45 R13 D36 1 -0.17999 -0.16557 -0.15970 -0.13880 0.11972 RFO step: Lambda0=9.954299222D-09 Lambda=-3.13874837D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00689979 RMS(Int)= 0.00003376 Iteration 2 RMS(Cart)= 0.00004337 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89042 -0.00004 0.00000 -0.00011 -0.00011 2.89031 R2 2.91144 0.00004 0.00000 -0.00002 -0.00002 2.91141 R3 2.90786 0.00001 0.00000 0.00002 0.00002 2.90788 R4 2.94212 -0.00000 0.00000 0.00009 0.00009 2.94221 R5 2.73283 -0.00001 0.00000 -0.00014 -0.00014 2.73269 R6 2.05770 0.00001 0.00000 -0.00001 -0.00001 2.05769 R7 2.06895 0.00000 0.00000 -0.00004 -0.00004 2.06890 R8 2.06714 -0.00002 0.00000 -0.00010 -0.00010 2.06704 R9 2.34524 0.00012 0.00000 0.00032 0.00032 2.34555 R10 2.07351 0.00002 0.00000 -0.00002 -0.00002 2.07349 R11 2.06401 -0.00001 0.00000 -0.00003 -0.00003 2.06398 R12 2.07258 0.00000 0.00000 0.00000 0.00000 2.07258 R13 6.70859 0.00001 0.00000 0.00097 0.00097 6.70956 R14 2.07163 -0.00001 0.00000 -0.00002 -0.00002 2.07161 R15 2.06960 -0.00000 0.00000 0.00001 0.00001 2.06960 R16 2.06940 0.00000 0.00000 -0.00002 -0.00002 2.06938 R17 2.07355 -0.00001 0.00000 -0.00001 -0.00001 2.07354 R18 2.07355 -0.00000 0.00000 -0.00002 -0.00002 2.07353 R19 2.06822 0.00000 0.00000 -0.00002 -0.00002 2.06820 R20 2.73193 0.00010 0.00000 0.00087 0.00087 2.73280 R21 2.60099 -0.00010 0.00000 -0.00007 -0.00007 2.60092 R22 2.10952 -0.00001 0.00000 0.00003 0.00003 2.10955 R23 2.91357 -0.00007 0.00000 -0.00027 -0.00027 2.91330 R24 2.11772 -0.00001 0.00000 0.00000 0.00000 2.11772 R25 2.07526 -0.00008 0.00000 -0.00028 -0.00028 2.07498 R26 2.07861 0.00000 0.00000 -0.00002 -0.00002 2.07858 R27 2.07494 -0.00000 0.00000 -0.00003 -0.00003 2.07491 A1 1.95867 0.00008 0.00000 0.00028 0.00028 1.95895 A2 1.95268 -0.00005 0.00000 -0.00016 -0.00016 1.95252 A3 1.84183 -0.00002 0.00000 -0.00019 -0.00019 1.84164 A4 1.91757 -0.00001 0.00000 -0.00008 -0.00008 1.91750 A5 1.87688 -0.00004 0.00000 -0.00020 -0.00020 1.87669 A6 1.91291 0.00004 0.00000 0.00036 0.00036 1.91327 A7 2.12112 -0.00014 0.00000 -0.00031 -0.00031 2.12081 A8 1.96339 0.00008 0.00000 0.00021 0.00021 1.96360 A9 2.00834 0.00003 0.00000 0.00012 0.00012 2.00846 A10 1.98662 -0.00001 0.00000 0.00025 0.00025 1.98687 A11 1.96106 0.00005 0.00000 0.00025 0.00025 1.96131 A12 1.94102 -0.00008 0.00000 -0.00113 -0.00113 1.93989 A13 1.91558 -0.00001 0.00000 0.00019 0.00019 1.91577 A14 1.80958 0.00005 0.00000 0.00074 0.00074 1.81031 A15 1.83850 0.00000 0.00000 -0.00032 -0.00032 1.83818 A16 1.93640 0.00003 0.00000 0.00002 0.00002 1.93643 A17 1.94715 0.00005 0.00000 0.00002 0.00002 1.94717 A18 1.91534 -0.00006 0.00000 -0.00008 -0.00008 1.91526 A19 1.88398 -0.00000 0.00000 0.00003 0.00003 1.88401 A20 1.88053 -0.00002 0.00000 0.00001 0.00001 1.88053 A21 1.89870 0.00000 0.00000 0.00001 0.00001 1.89871 A22 1.19577 0.00021 0.00000 0.00017 0.00017 1.19594 A23 1.92233 0.00001 0.00000 0.00007 0.00007 1.92241 A24 1.92296 0.00001 0.00000 -0.00004 -0.00004 1.92292 A25 1.95175 -0.00000 0.00000 0.00009 0.00009 1.95183 A26 1.89432 -0.00001 0.00000 -0.00008 -0.00008 1.89424 A27 1.87881 0.00000 0.00000 0.00004 0.00004 1.87884 A28 1.89214 -0.00001 0.00000 -0.00008 -0.00008 1.89206 A29 1.93049 -0.00001 0.00000 -0.00024 -0.00024 1.93025 A30 1.90282 0.00000 0.00000 0.00006 0.00006 1.90287 A31 1.95594 0.00001 0.00000 0.00047 0.00047 1.95641 A32 1.87825 0.00001 0.00000 0.00011 0.00011 1.87836 A33 1.88188 -0.00001 0.00000 -0.00047 -0.00047 1.88142 A34 1.91281 -0.00000 0.00000 0.00006 0.00006 1.91286 A35 1.81285 -0.00011 0.00000 -0.00118 -0.00118 1.81168 A36 1.95937 0.00005 0.00000 0.00039 0.00039 1.95976 A37 1.97644 -0.00018 0.00000 -0.00108 -0.00108 1.97536 A38 1.96276 0.00005 0.00000 0.00002 0.00002 1.96278 A39 1.87290 0.00007 0.00000 0.00061 0.00061 1.87351 A40 1.81550 -0.00003 0.00000 -0.00024 -0.00024 1.81526 A41 1.86653 0.00007 0.00000 0.00038 0.00038 1.86692 A42 1.92774 -0.00017 0.00000 -0.00167 -0.00167 1.92607 A43 1.95988 0.00002 0.00000 0.00050 0.00050 1.96038 A44 1.92294 0.00001 0.00000 0.00002 0.00002 1.92296 A45 1.88682 0.00009 0.00000 0.00081 0.00081 1.88764 A46 1.87546 0.00006 0.00000 0.00022 0.00022 1.87568 A47 1.88843 0.00000 0.00000 0.00015 0.00015 1.88858 A48 3.17732 0.00010 0.00000 0.00230 0.00230 3.17961 A49 3.05247 0.00005 0.00000 0.00094 0.00094 3.05340 D1 -3.00205 -0.00006 0.00000 0.00012 0.00012 -3.00193 D2 0.79607 -0.00004 0.00000 0.00002 0.00002 0.79609 D3 -0.83720 -0.00005 0.00000 0.00011 0.00011 -0.83710 D4 2.96092 -0.00002 0.00000 0.00000 0.00000 2.96093 D5 1.24203 -0.00004 0.00000 0.00033 0.00033 1.24236 D6 -1.24303 -0.00001 0.00000 0.00023 0.00023 -1.24280 D7 -0.89393 -0.00004 0.00000 -0.00033 -0.00033 -0.89426 D8 1.20742 0.00001 0.00000 -0.00027 -0.00027 1.20715 D9 -2.97009 0.00000 0.00000 -0.00030 -0.00030 -2.97039 D10 -3.07819 -0.00003 0.00000 -0.00027 -0.00027 -3.07846 D11 -0.97685 0.00002 0.00000 -0.00020 -0.00020 -0.97705 D12 1.12883 0.00001 0.00000 -0.00024 -0.00024 1.12859 D13 1.12405 -0.00005 0.00000 -0.00054 -0.00054 1.12351 D14 -3.05779 -0.00000 0.00000 -0.00047 -0.00047 -3.05826 D15 -0.95211 -0.00001 0.00000 -0.00051 -0.00051 -0.95262 D16 -3.08718 -0.00003 0.00000 -0.00033 -0.00033 -3.08751 D17 -0.99792 -0.00003 0.00000 -0.00041 -0.00041 -0.99833 D18 1.10767 -0.00004 0.00000 -0.00048 -0.00048 1.10718 D19 -0.89948 0.00003 0.00000 -0.00014 -0.00014 -0.89963 D20 1.18978 0.00003 0.00000 -0.00023 -0.00023 1.18955 D21 -2.98782 0.00002 0.00000 -0.00030 -0.00030 -2.98812 D22 1.15925 0.00000 0.00000 -0.00022 -0.00022 1.15903 D23 -3.03467 0.00000 0.00000 -0.00030 -0.00030 -3.03497 D24 -0.92909 -0.00000 0.00000 -0.00037 -0.00037 -0.92946 D25 1.16815 0.00003 0.00000 0.00113 0.00113 1.16928 D26 -3.05306 0.00004 0.00000 0.00116 0.00116 -3.05191 D27 -0.93240 0.00004 0.00000 0.00157 0.00157 -0.93083 D28 -0.92567 -0.00003 0.00000 0.00101 0.00101 -0.92466 D29 1.13631 -0.00002 0.00000 0.00104 0.00103 1.13734 D30 -3.02622 -0.00001 0.00000 0.00145 0.00145 -3.02476 D31 -3.00959 -0.00002 0.00000 0.00102 0.00102 -3.00857 D32 -0.94761 -0.00001 0.00000 0.00104 0.00104 -0.94657 D33 1.17304 -0.00001 0.00000 0.00146 0.00146 1.17451 D34 0.91930 -0.00003 0.00000 -0.00175 -0.00175 0.91755 D35 3.11025 -0.00001 0.00000 -0.00107 -0.00107 3.10919 D36 -1.11684 -0.00003 0.00000 -0.00207 -0.00207 -1.11891 D37 -2.89434 -0.00004 0.00000 -0.00162 -0.00162 -2.89595 D38 -0.70338 -0.00002 0.00000 -0.00094 -0.00094 -0.70432 D39 1.35271 -0.00005 0.00000 -0.00194 -0.00194 1.35077 D40 -1.16888 -0.00001 0.00000 -0.00261 -0.00261 -1.17149 D41 2.95944 -0.00003 0.00000 -0.00353 -0.00353 2.95591 D42 0.96654 -0.00004 0.00000 -0.00397 -0.00397 0.96257 D43 1.25176 0.00013 0.00000 0.00024 0.00024 1.25200 D44 -0.88667 0.00005 0.00000 0.00018 0.00018 -0.88648 D45 -2.93442 0.00006 0.00000 0.00016 0.00016 -2.93427 D46 2.33675 -0.00001 0.00000 -0.00938 -0.00938 2.32737 D47 -1.82210 -0.00001 0.00000 -0.00908 -0.00908 -1.83118 D48 0.29640 -0.00003 0.00000 -0.00936 -0.00936 0.28704 D49 1.06543 -0.00002 0.00000 -0.00411 -0.00411 1.06132 D50 -3.11016 -0.00002 0.00000 -0.00390 -0.00390 -3.11407 D51 -1.00387 0.00000 0.00000 -0.00337 -0.00337 -1.00723 D52 -3.04565 -0.00004 0.00000 -0.00389 -0.00389 -3.04954 D53 -0.93806 -0.00003 0.00000 -0.00368 -0.00368 -0.94174 D54 1.16824 -0.00001 0.00000 -0.00314 -0.00314 1.16510 D55 -1.10635 -0.00001 0.00000 -0.00371 -0.00371 -1.11005 D56 1.00124 -0.00000 0.00000 -0.00350 -0.00350 0.99775 D57 3.10754 0.00002 0.00000 -0.00296 -0.00296 3.10458 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.034591 0.001800 NO RMS Displacement 0.006898 0.001200 NO Predicted change in Energy=-1.564396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077747 0.072731 0.111496 2 6 0 0.588435 0.288882 1.536909 3 6 0 1.995225 0.194822 1.858215 4 1 0 2.636190 0.817393 1.225605 5 1 0 2.196776 0.407645 2.912041 6 1 0 -0.084877 -0.121839 2.287659 7 6 0 -1.417882 0.414273 -0.030125 8 1 0 -2.011519 -0.097135 0.737991 9 1 0 -1.595453 1.487609 0.066532 10 1 0 -1.782308 0.082784 -1.010020 11 6 0 0.896257 0.871541 -0.917973 12 1 0 0.473239 0.740001 -1.920724 13 1 0 0.877934 1.938035 -0.669600 14 1 0 1.940116 0.542353 -0.952169 15 6 0 0.238524 -1.451571 -0.161922 16 1 0 -0.441930 -2.031668 0.474058 17 1 0 -0.026589 -1.657530 -1.206568 18 1 0 1.257533 -1.799650 0.033703 19 1 0 2.421975 -0.955170 1.668457 20 8 0 3.027838 -2.258341 1.507274 21 6 0 2.411411 -3.028046 2.467437 22 1 0 2.071243 -4.012784 2.066488 23 6 0 3.311564 -3.314093 3.685877 24 1 0 3.599164 -2.375126 4.177107 25 1 0 2.815171 -3.952755 4.431243 26 1 0 4.234790 -3.814693 3.365497 27 1 0 1.473255 -2.555393 2.857716 28 35 0 -0.068817 2.528379 2.130454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529485 0.000000 3 C 2.596662 1.446078 0.000000 4 H 2.888146 2.137647 1.094817 0.000000 5 H 3.527818 2.119399 1.093831 1.790264 0.000000 6 H 2.190888 1.088882 2.147445 3.068276 2.424076 7 C 1.540654 2.548848 3.906825 4.263199 4.660701 8 H 2.187781 2.747188 4.170628 4.761862 4.763512 9 H 2.191689 2.892806 4.215969 4.438405 4.862535 10 H 2.172028 3.485649 4.744373 5.006076 5.596535 11 C 1.538786 2.541790 3.061519 2.761381 4.071309 12 H 2.175220 3.488841 4.110236 3.818866 5.141660 13 H 2.174803 2.769874 3.267564 2.817641 4.112127 14 H 2.195528 2.843730 2.832326 2.302795 3.875066 15 C 1.556953 2.457161 3.142858 3.580814 4.091538 16 H 2.197729 2.752500 3.579508 4.261079 4.342440 17 H 2.177610 3.419568 4.112401 4.373912 5.115784 18 H 2.214443 2.658813 2.801955 3.189082 3.746887 19 H 2.996016 2.219649 1.241212 1.839561 1.858624 20 O 4.010627 3.527026 2.684672 3.113337 3.125943 21 C 4.539962 3.897580 3.306243 4.047230 3.470981 22 H 4.948479 4.580775 4.213444 4.935267 4.502323 23 C 5.891040 5.001492 4.169603 4.855743 3.961427 24 H 5.909448 4.809581 3.815038 4.453185 3.363168 25 H 6.508320 5.597053 4.949261 5.749996 4.658698 26 H 6.556035 5.786102 4.833609 5.347045 4.710336 27 H 4.049222 3.258425 2.972397 3.923250 3.050579 28 Br 3.182433 2.408241 3.127278 3.326151 3.200203 6 7 8 9 10 6 H 0.000000 7 C 2.726984 0.000000 8 H 2.472657 1.097244 0.000000 9 H 3.131385 1.092211 1.770700 0.000000 10 H 3.714544 1.096762 1.772132 1.779723 0.000000 11 C 3.496500 2.520439 3.483635 2.749075 2.793801 12 H 4.331830 2.693846 3.734111 2.964388 2.519684 13 H 3.730344 2.828702 3.804230 2.619622 3.261094 14 H 3.877916 3.484641 4.345228 3.798883 3.751132 15 C 2.805927 2.498485 2.776155 3.471951 2.675309 16 H 2.657835 2.681289 2.505133 3.725857 2.910328 17 H 3.817247 2.759001 3.186862 3.738184 2.479894 18 H 3.114070 3.473237 3.752503 4.352778 3.724721 19 H 2.713330 4.416453 4.610625 4.967199 5.091914 20 O 3.855209 5.410258 5.536942 6.122312 5.912287 21 C 3.835337 5.722837 5.580639 6.496956 6.273535 22 H 4.453899 6.014035 5.810866 6.906432 6.410026 23 C 4.866344 7.076514 6.882882 7.761109 7.716071 24 H 4.713753 7.117043 6.963945 7.668220 7.868154 25 H 5.261287 7.542776 7.197420 8.252385 8.187168 26 H 5.784326 7.833717 7.729193 8.543379 8.398866 27 H 2.945323 5.051457 4.762344 5.792542 5.702460 28 Br 2.654926 3.310215 3.550545 2.770126 4.333540 11 12 13 14 15 11 C 0.000000 12 H 1.096247 0.000000 13 H 1.095187 1.778870 0.000000 14 H 1.095068 1.768868 1.776515 0.000000 15 C 2.530034 2.819834 3.486547 2.737816 0.000000 16 H 3.486707 3.775536 4.336882 3.786007 1.097271 17 H 2.707607 2.551079 3.746277 2.961779 1.097265 18 H 2.858579 3.299202 3.822175 2.631130 1.094443 19 H 3.514870 4.421923 4.027556 3.056541 2.892085 20 O 4.496846 5.221801 5.193308 3.882768 3.349234 21 C 5.381772 6.100053 6.070791 4.966243 3.757691 22 H 5.843306 6.406281 6.657508 5.466146 3.858041 23 C 6.674480 7.478352 7.244141 6.185832 5.264800 24 H 6.618640 7.527215 7.035554 6.129730 5.565432 25 H 7.454540 8.237359 8.029501 7.067732 5.830282 26 H 7.173194 7.927083 7.787450 6.549170 5.830710 27 H 5.131533 5.890089 5.743454 4.932465 3.444009 28 Br 3.601304 4.461409 3.014157 4.181229 4.603200 16 17 18 19 20 16 H 0.000000 17 H 1.771156 0.000000 18 H 1.770852 1.790933 0.000000 19 H 3.284416 3.841165 2.177497 0.000000 20 O 3.627424 4.129823 2.348572 1.446134 0.000000 21 C 3.620481 4.617410 2.960312 2.221552 1.376349 22 H 3.574450 4.545439 3.113245 3.103295 2.075057 23 C 5.103833 6.150081 4.455441 3.228912 2.437503 24 H 5.491901 6.530313 4.793976 3.113740 2.732775 25 H 5.473444 6.717780 5.138137 4.095498 3.386127 26 H 5.780252 6.611845 4.901563 3.787231 2.707759 27 H 3.102265 4.424262 2.931336 2.207968 2.080543 28 Br 4.865891 5.353442 4.988728 4.307273 5.735008 21 22 23 24 25 21 C 0.000000 22 H 1.116326 0.000000 23 C 1.541654 2.156151 0.000000 24 H 2.181750 3.077529 1.098035 0.000000 25 H 2.207859 2.479738 1.099938 1.779928 0.000000 26 H 2.179459 2.531325 1.097994 1.770617 1.780504 27 H 1.120649 1.762844 2.154265 2.508541 2.495865 28 Br 6.094173 6.882642 6.926817 6.456565 7.457621 26 27 28 26 H 0.000000 27 H 3.077297 0.000000 28 Br 7.764080 5.362055 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 -0.559629 1.434980 -0.054742 2 6 0 -0.217806 -0.050622 -0.179113 3 6 0 0.643754 -0.710589 0.776554 4 1 0 0.336770 -0.572377 1.818323 5 1 0 0.761453 -1.777093 0.563991 6 1 0 -0.083390 -0.362194 -1.213773 7 6 0 -1.641462 1.870663 -1.061437 8 1 0 -1.378518 1.557895 -2.079760 9 1 0 -2.614376 1.438500 -0.817309 10 1 0 -1.730108 2.963835 -1.059873 11 6 0 -0.995250 1.805314 1.373876 12 1 0 -1.285725 2.861447 1.418201 13 1 0 -1.852784 1.195414 1.677347 14 1 0 -0.188391 1.652194 2.098243 15 6 0 0.750172 2.195421 -0.415646 16 1 0 1.001864 2.050013 -1.473715 17 1 0 0.595680 3.269896 -0.255565 18 1 0 1.601987 1.854136 0.180795 19 1 0 1.792168 -0.240865 0.743195 20 8 0 3.166312 0.208187 0.780403 21 6 0 3.668932 -0.171075 -0.443472 22 1 0 4.245610 0.647804 -0.936488 23 6 0 4.594175 -1.401683 -0.364564 24 1 0 4.045249 -2.267690 0.028363 25 1 0 5.009627 -1.675573 -1.345506 26 1 0 5.430328 -1.203646 0.318973 27 1 0 2.861257 -0.415929 -1.180739 28 35 0 -2.323900 -1.213592 -0.071905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1226383 0.3983892 0.3273914 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 818.9772629043 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.45D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000476 -0.000017 -0.000357 Ang= 0.07 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= 12632112. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1473 201. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 355. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-14 for 1534 1493. Error on total polarization charges = 0.01147 SCF Done: E(RB3LYP) = -2962.70055439 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 0.19728596D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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=218439523. 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= 3.21D+02 1.52D+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= 4.18D+01 1.26D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 7.93D-01 9.17D-02. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.81D-03 4.25D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.79D-06 1.55D-04. 41 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 1.19D-09 3.29D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 7.84D-13 8.16D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 6.38D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 465 with 87 vectors. Isotropic polarizability for W= 0.000000 180.15 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. 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 -0.000002123 0.000000967 0.000003074 2 6 0.000002758 0.000000346 0.000002899 3 6 0.000003014 -0.000000460 -0.000005060 4 1 0.000002094 -0.000001061 -0.000004456 5 1 0.000009189 -0.000001727 -0.000003990 6 1 0.000004275 0.000002262 0.000004379 7 6 -0.000000649 0.000002958 0.000008923 8 1 -0.000000813 0.000003072 0.000009895 9 1 -0.000003998 0.000003139 0.000008229 10 1 -0.000006288 0.000003725 0.000009902 11 6 -0.000005131 -0.000000266 0.000000887 12 1 -0.000008580 0.000000905 0.000002181 13 1 -0.000001434 0.000001342 -0.000000915 14 1 -0.000005945 -0.000000610 -0.000003609 15 6 -0.000005196 0.000000381 0.000002789 16 1 -0.000004305 0.000002074 0.000005538 17 1 -0.000009026 0.000001441 0.000003874 18 1 -0.000004905 0.000005051 -0.000000099 19 1 0.000002861 -0.000002200 -0.000005699 20 8 -0.000001363 -0.000006587 -0.000005075 21 6 0.000002097 -0.000001817 -0.000001866 22 1 -0.000001643 -0.000000778 -0.000003268 23 6 0.000007396 -0.000002770 -0.000006604 24 1 0.000009318 -0.000002166 -0.000009765 25 1 0.000007500 -0.000002096 -0.000005862 26 1 0.000001480 -0.000005070 -0.000011309 27 1 0.000003947 -0.000001388 -0.000001251 28 35 0.000005469 0.000001333 0.000006260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011309 RMS 0.000004694 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018384 RMS 0.000003334 Search for a saddle point. Step number 24 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04999 0.00157 0.00231 0.00268 0.00315 Eigenvalues --- 0.00340 0.00374 0.00853 0.01316 0.01988 Eigenvalues --- 0.02360 0.03700 0.03950 0.04208 0.04509 Eigenvalues --- 0.04528 0.04593 0.04621 0.04728 0.04803 Eigenvalues --- 0.04854 0.04994 0.05204 0.05287 0.05522 Eigenvalues --- 0.06083 0.06286 0.06597 0.08530 0.08664 Eigenvalues --- 0.09234 0.09710 0.10245 0.10648 0.12008 Eigenvalues --- 0.12189 0.12297 0.12342 0.12598 0.12904 Eigenvalues --- 0.13117 0.14217 0.14317 0.14882 0.15396 Eigenvalues --- 0.16414 0.16614 0.17699 0.18357 0.19132 Eigenvalues --- 0.23170 0.23669 0.26142 0.26259 0.26869 Eigenvalues --- 0.27117 0.27925 0.28346 0.31649 0.32865 Eigenvalues --- 0.33063 0.33144 0.33308 0.33647 0.33661 Eigenvalues --- 0.33788 0.33891 0.34003 0.34080 0.34347 Eigenvalues --- 0.34576 0.34747 0.35161 0.35382 0.41722 Eigenvalues --- 0.43245 0.62121 0.67640 Eigenvectors required to have negative eigenvalues: R20 R9 D34 D43 R5 1 0.71272 -0.34402 0.19766 -0.19444 0.18404 D44 D38 D45 R13 D36 1 -0.18003 -0.16604 -0.15981 -0.13892 0.11944 RFO step: Lambda0=2.109042108D-13 Lambda=-2.83924323D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092783 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89031 0.00000 0.00000 0.00001 0.00001 2.89032 R2 2.91141 0.00000 0.00000 -0.00000 -0.00000 2.91141 R3 2.90788 0.00000 0.00000 0.00001 0.00001 2.90789 R4 2.94221 -0.00000 0.00000 -0.00000 -0.00000 2.94221 R5 2.73269 0.00000 0.00000 0.00000 0.00000 2.73269 R6 2.05769 0.00000 0.00000 -0.00000 -0.00000 2.05769 R7 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R8 2.06704 -0.00000 0.00000 0.00000 0.00000 2.06704 R9 2.34555 0.00001 0.00000 0.00007 0.00007 2.34562 R10 2.07349 0.00000 0.00000 -0.00000 -0.00000 2.07349 R11 2.06398 0.00000 0.00000 0.00000 0.00000 2.06398 R12 2.07258 -0.00000 0.00000 0.00000 0.00000 2.07258 R13 6.70956 -0.00000 0.00000 0.00008 0.00008 6.70963 R14 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 R15 2.06960 0.00000 0.00000 0.00000 0.00000 2.06961 R16 2.06938 -0.00000 0.00000 -0.00000 -0.00000 2.06938 R17 2.07354 0.00000 0.00000 0.00000 0.00000 2.07355 R18 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 R19 2.06820 -0.00000 0.00000 -0.00001 -0.00001 2.06819 R20 2.73280 0.00000 0.00000 -0.00011 -0.00011 2.73269 R21 2.60092 0.00000 0.00000 0.00001 0.00001 2.60093 R22 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10956 R23 2.91330 -0.00000 0.00000 -0.00001 -0.00001 2.91329 R24 2.11772 -0.00000 0.00000 -0.00000 -0.00000 2.11772 R25 2.07498 0.00000 0.00000 -0.00000 -0.00000 2.07498 R26 2.07858 -0.00000 0.00000 -0.00000 -0.00000 2.07858 R27 2.07491 -0.00000 0.00000 -0.00001 -0.00001 2.07490 A1 1.95895 0.00000 0.00000 0.00003 0.00003 1.95897 A2 1.95252 -0.00000 0.00000 0.00001 0.00001 1.95253 A3 1.84164 -0.00000 0.00000 -0.00002 -0.00002 1.84162 A4 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A5 1.87669 -0.00000 0.00000 -0.00002 -0.00002 1.87666 A6 1.91327 -0.00000 0.00000 0.00000 0.00000 1.91327 A7 2.12081 -0.00001 0.00000 -0.00003 -0.00003 2.12079 A8 1.96360 0.00001 0.00000 0.00000 0.00000 1.96361 A9 2.00846 0.00000 0.00000 -0.00000 -0.00000 2.00846 A10 1.98687 -0.00000 0.00000 0.00001 0.00001 1.98689 A11 1.96131 0.00001 0.00000 0.00001 0.00001 1.96132 A12 1.93989 -0.00001 0.00000 -0.00005 -0.00005 1.93984 A13 1.91577 -0.00000 0.00000 0.00000 0.00000 1.91577 A14 1.81031 0.00001 0.00000 0.00008 0.00008 1.81040 A15 1.83818 -0.00000 0.00000 -0.00006 -0.00006 1.83812 A16 1.93643 0.00000 0.00000 -0.00000 -0.00000 1.93643 A17 1.94717 0.00000 0.00000 0.00004 0.00004 1.94721 A18 1.91526 -0.00000 0.00000 -0.00001 -0.00001 1.91524 A19 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A20 1.88053 -0.00000 0.00000 -0.00001 -0.00001 1.88052 A21 1.89871 -0.00000 0.00000 -0.00001 -0.00001 1.89869 A22 1.19594 0.00002 0.00000 -0.00000 -0.00000 1.19594 A23 1.92241 -0.00000 0.00000 -0.00001 -0.00001 1.92240 A24 1.92292 0.00000 0.00000 0.00002 0.00002 1.92295 A25 1.95183 0.00000 0.00000 0.00001 0.00001 1.95184 A26 1.89424 -0.00000 0.00000 -0.00001 -0.00001 1.89423 A27 1.87884 -0.00000 0.00000 -0.00001 -0.00001 1.87884 A28 1.89206 -0.00000 0.00000 -0.00001 -0.00001 1.89205 A29 1.93025 0.00000 0.00000 -0.00001 -0.00001 1.93025 A30 1.90287 0.00000 0.00000 0.00001 0.00001 1.90288 A31 1.95641 -0.00001 0.00000 -0.00000 -0.00000 1.95641 A32 1.87836 0.00000 0.00000 -0.00000 -0.00000 1.87836 A33 1.88142 0.00000 0.00000 -0.00002 -0.00002 1.88140 A34 1.91286 0.00000 0.00000 0.00002 0.00002 1.91288 A35 1.81168 -0.00000 0.00000 0.00000 0.00000 1.81168 A36 1.95976 0.00000 0.00000 0.00005 0.00005 1.95981 A37 1.97536 -0.00000 0.00000 -0.00004 -0.00004 1.97532 A38 1.96278 0.00000 0.00000 -0.00002 -0.00002 1.96276 A39 1.87351 0.00000 0.00000 -0.00000 -0.00000 1.87351 A40 1.81526 -0.00000 0.00000 -0.00001 -0.00001 1.81525 A41 1.86692 0.00000 0.00000 0.00003 0.00003 1.86694 A42 1.92607 -0.00000 0.00000 -0.00003 -0.00003 1.92604 A43 1.96038 0.00000 0.00000 0.00001 0.00001 1.96039 A44 1.92296 -0.00000 0.00000 -0.00002 -0.00002 1.92295 A45 1.88764 0.00000 0.00000 0.00003 0.00003 1.88767 A46 1.87568 0.00000 0.00000 0.00002 0.00002 1.87569 A47 1.88858 0.00000 0.00000 -0.00001 -0.00001 1.88857 A48 3.17961 0.00001 0.00000 0.00019 0.00019 3.17980 A49 3.05340 0.00001 0.00000 0.00015 0.00015 3.05355 D1 -3.00193 -0.00001 0.00000 -0.00005 -0.00005 -3.00198 D2 0.79609 -0.00000 0.00000 -0.00001 -0.00001 0.79608 D3 -0.83710 -0.00000 0.00000 -0.00002 -0.00002 -0.83712 D4 2.96093 -0.00000 0.00000 0.00001 0.00001 2.96094 D5 1.24236 -0.00001 0.00000 -0.00003 -0.00003 1.24234 D6 -1.24280 -0.00000 0.00000 0.00001 0.00001 -1.24279 D7 -0.89426 -0.00000 0.00000 -0.00003 -0.00003 -0.89429 D8 1.20715 0.00000 0.00000 -0.00001 -0.00001 1.20714 D9 -2.97039 0.00000 0.00000 -0.00001 -0.00001 -2.97040 D10 -3.07846 -0.00001 0.00000 -0.00007 -0.00007 -3.07853 D11 -0.97705 -0.00000 0.00000 -0.00004 -0.00004 -0.97709 D12 1.12859 -0.00000 0.00000 -0.00004 -0.00004 1.12855 D13 1.12351 -0.00000 0.00000 -0.00006 -0.00006 1.12346 D14 -3.05826 0.00000 0.00000 -0.00003 -0.00003 -3.05829 D15 -0.95262 -0.00000 0.00000 -0.00003 -0.00003 -0.95265 D16 -3.08751 -0.00000 0.00000 0.00001 0.00001 -3.08750 D17 -0.99833 -0.00000 0.00000 0.00001 0.00001 -0.99832 D18 1.10718 -0.00000 0.00000 0.00002 0.00002 1.10721 D19 -0.89963 0.00000 0.00000 0.00006 0.00006 -0.89957 D20 1.18955 0.00000 0.00000 0.00006 0.00006 1.18961 D21 -2.98812 0.00000 0.00000 0.00007 0.00007 -2.98805 D22 1.15903 0.00000 0.00000 0.00003 0.00003 1.15907 D23 -3.03497 0.00000 0.00000 0.00003 0.00003 -3.03494 D24 -0.92946 0.00000 0.00000 0.00004 0.00004 -0.92942 D25 1.16928 0.00000 0.00000 0.00013 0.00013 1.16941 D26 -3.05191 0.00000 0.00000 0.00013 0.00013 -3.05177 D27 -0.93083 0.00000 0.00000 0.00016 0.00016 -0.93067 D28 -0.92466 -0.00000 0.00000 0.00012 0.00012 -0.92454 D29 1.13734 -0.00000 0.00000 0.00012 0.00012 1.13747 D30 -3.02476 -0.00000 0.00000 0.00015 0.00015 -3.02461 D31 -3.00857 -0.00000 0.00000 0.00013 0.00013 -3.00844 D32 -0.94657 0.00000 0.00000 0.00013 0.00013 -0.94644 D33 1.17451 -0.00000 0.00000 0.00016 0.00016 1.17467 D34 0.91755 -0.00000 0.00000 -0.00010 -0.00010 0.91745 D35 3.10919 -0.00000 0.00000 -0.00007 -0.00007 3.10911 D36 -1.11891 -0.00001 0.00000 -0.00018 -0.00018 -1.11909 D37 -2.89595 -0.00000 0.00000 -0.00013 -0.00013 -2.89609 D38 -0.70432 -0.00000 0.00000 -0.00011 -0.00011 -0.70443 D39 1.35077 -0.00001 0.00000 -0.00021 -0.00021 1.35056 D40 -1.17149 -0.00000 0.00000 -0.00057 -0.00057 -1.17206 D41 2.95591 -0.00000 0.00000 -0.00067 -0.00067 2.95524 D42 0.96257 -0.00000 0.00000 -0.00071 -0.00071 0.96186 D43 1.25200 0.00001 0.00000 -0.00001 -0.00001 1.25200 D44 -0.88648 -0.00000 0.00000 -0.00006 -0.00006 -0.88654 D45 -2.93427 0.00000 0.00000 -0.00003 -0.00003 -2.93430 D46 2.32737 -0.00000 0.00000 -0.00124 -0.00124 2.32612 D47 -1.83118 -0.00000 0.00000 -0.00124 -0.00124 -1.83242 D48 0.28704 -0.00000 0.00000 -0.00125 -0.00125 0.28580 D49 1.06132 -0.00000 0.00000 -0.00028 -0.00028 1.06104 D50 -3.11407 -0.00000 0.00000 -0.00025 -0.00025 -3.11432 D51 -1.00723 -0.00000 0.00000 -0.00027 -0.00027 -1.00750 D52 -3.04954 -0.00000 0.00000 -0.00024 -0.00024 -3.04978 D53 -0.94174 -0.00000 0.00000 -0.00022 -0.00022 -0.94196 D54 1.16510 -0.00000 0.00000 -0.00024 -0.00024 1.16486 D55 -1.11005 -0.00000 0.00000 -0.00025 -0.00025 -1.11030 D56 0.99775 -0.00000 0.00000 -0.00022 -0.00022 0.99752 D57 3.10458 -0.00000 0.00000 -0.00024 -0.00024 3.10434 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004818 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-1.419611D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077679 0.072837 0.111249 2 6 0 0.588176 0.288837 1.536758 3 6 0 1.994937 0.194795 1.858196 4 1 0 2.635963 0.817392 1.225675 5 1 0 2.196392 0.407566 2.912052 6 1 0 -0.085191 -0.122037 2.287373 7 6 0 -1.417963 0.414250 -0.030547 8 1 0 -2.011664 -0.097348 0.737393 9 1 0 -1.595697 1.487549 0.066229 10 1 0 -1.782196 0.082858 -1.010548 11 6 0 0.896258 0.871830 -0.918028 12 1 0 0.473352 0.740394 -1.920840 13 1 0 0.877861 1.938297 -0.669536 14 1 0 1.940138 0.542705 -0.952164 15 6 0 0.238608 -1.451421 -0.162320 16 1 0 -0.441981 -2.031632 0.473417 17 1 0 -0.026222 -1.657275 -1.207058 18 1 0 1.257573 -1.799474 0.033551 19 1 0 2.421660 -0.955258 1.668505 20 8 0 3.027254 -2.258537 1.507690 21 6 0 2.411134 -3.027704 2.468488 22 1 0 2.069509 -4.012084 2.067890 23 6 0 3.312410 -3.314712 3.685864 24 1 0 3.601714 -2.376029 4.176635 25 1 0 2.816166 -3.952725 4.431883 26 1 0 4.234642 -3.816443 3.364401 27 1 0 1.473899 -2.554127 2.859852 28 35 0 -0.069400 2.528152 2.130598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529490 0.000000 3 C 2.596648 1.446078 0.000000 4 H 2.888101 2.137656 1.094816 0.000000 5 H 3.527816 2.119407 1.093831 1.790264 0.000000 6 H 2.190895 1.088882 2.147443 3.068291 2.424113 7 C 1.540654 2.548876 3.906840 4.263207 4.660740 8 H 2.187778 2.747234 4.170660 4.761891 4.763593 9 H 2.191717 2.892865 4.216042 4.438510 4.862613 10 H 2.172018 3.485665 4.744360 5.006032 5.596551 11 C 1.538789 2.541804 3.061518 2.761340 4.071290 12 H 2.175218 3.488849 4.110232 3.818818 5.141642 13 H 2.174824 2.769905 3.267582 2.817654 4.112108 14 H 2.195535 2.843762 2.832343 2.302740 3.875061 15 C 1.556952 2.457145 3.142802 3.580692 4.091517 16 H 2.197726 2.752543 3.579548 4.261052 4.342538 17 H 2.177617 3.419556 4.112303 4.373716 5.115725 18 H 2.214438 2.658715 2.801811 3.188904 3.746755 19 H 2.996043 2.219638 1.241248 1.839650 1.858613 20 O 4.010654 3.526905 2.684655 3.113516 3.125807 21 C 4.540368 3.897530 3.306082 4.047209 3.470438 22 H 4.947970 4.579778 4.212762 4.934980 4.501334 23 C 5.892100 5.002566 4.170461 4.856377 3.962277 24 H 5.911272 4.811639 3.816546 4.454074 3.364892 25 H 6.509404 5.597905 4.949769 5.750327 4.658985 26 H 6.556664 5.787082 4.834766 5.348117 4.711829 27 H 4.050332 3.258455 2.971762 3.922763 3.048991 28 Br 3.182448 2.408233 3.127338 3.326345 3.200214 6 7 8 9 10 6 H 0.000000 7 C 2.727020 0.000000 8 H 2.472721 1.097244 0.000000 9 H 3.131433 1.092211 1.770702 0.000000 10 H 3.714578 1.096762 1.772125 1.779715 0.000000 11 C 3.496514 2.520441 3.483638 2.749129 2.793770 12 H 4.331837 2.693817 3.734075 2.964397 2.519619 13 H 3.730384 2.828752 3.804295 2.619736 3.261111 14 H 3.877943 3.484641 4.345228 3.798945 3.751084 15 C 2.805906 2.498464 2.776099 3.471953 2.675286 16 H 2.657873 2.681205 2.505004 3.725788 2.910223 17 H 3.817261 2.759046 3.186886 3.738239 2.479944 18 H 3.113924 3.473208 3.752404 4.352785 3.724716 19 H 2.713219 4.416451 4.610569 4.967268 5.091897 20 O 3.854848 5.410168 5.536677 6.122307 5.912230 21 C 3.835015 5.723129 5.580755 6.497157 6.274018 22 H 4.452344 6.013179 5.809591 6.905529 6.409443 23 C 4.867509 7.077662 6.884089 7.762279 7.717174 24 H 4.716255 7.119213 6.966404 7.670446 7.870163 25 H 5.262221 7.543978 7.198690 8.253487 8.188463 26 H 5.785291 7.834308 7.729760 8.544186 8.399230 27 H 2.945091 5.052577 4.763376 5.793263 5.704020 28 Br 2.654869 3.310249 3.550586 2.770209 4.333581 11 12 13 14 15 11 C 0.000000 12 H 1.096247 0.000000 13 H 1.095189 1.778865 0.000000 14 H 1.095068 1.768862 1.776510 0.000000 15 C 2.530038 2.819849 3.486560 2.737808 0.000000 16 H 3.486703 3.775503 4.336896 3.786024 1.097273 17 H 2.707560 2.551053 3.746256 2.961664 1.097264 18 H 2.858657 3.299330 3.822231 2.631223 1.094438 19 H 3.515004 4.422051 4.027706 3.056740 2.892026 20 O 4.497160 5.222147 5.193614 3.883254 3.349166 21 C 5.382352 6.100800 6.071186 4.966943 3.758416 22 H 5.843358 6.406537 6.657369 5.466586 3.857852 23 C 6.675384 7.479255 7.245043 6.186607 5.265798 24 H 6.619945 7.528475 7.036914 6.130614 5.567038 25 H 7.455463 8.238400 8.030296 7.068542 5.831555 26 H 7.173835 7.927537 7.788303 6.549783 5.830898 27 H 5.132566 5.891517 5.744016 4.933479 3.446074 28 Br 3.601391 4.461480 3.014297 4.181347 4.603189 16 17 18 19 20 16 H 0.000000 17 H 1.771157 0.000000 18 H 1.770836 1.790939 0.000000 19 H 3.284396 3.841070 2.177355 0.000000 20 O 3.627230 4.129781 2.348531 1.446078 0.000000 21 C 3.621151 4.618271 2.961110 2.221512 1.376355 22 H 3.573809 4.545602 3.113425 3.102854 2.075096 23 C 5.105052 6.150955 4.456197 3.229582 2.437470 24 H 5.493987 6.531667 4.795055 3.114777 2.732595 25 H 5.474996 6.719072 5.139166 4.095938 3.386109 26 H 5.780497 6.611748 4.901598 3.788053 2.707809 27 H 3.104620 4.426563 2.933304 2.207701 2.080535 28 Br 4.865870 5.353467 4.988668 4.307326 5.734952 21 22 23 24 25 21 C 0.000000 22 H 1.116329 0.000000 23 C 1.541647 2.156147 0.000000 24 H 2.181725 3.077521 1.098035 0.000000 25 H 2.207857 2.479816 1.099937 1.779946 0.000000 26 H 2.179438 2.531209 1.097991 1.770626 1.780495 27 H 1.120647 1.762836 2.154276 2.508632 2.495805 28 Br 6.093829 6.881391 6.927810 6.458664 7.458162 26 27 28 26 H 0.000000 27 H 3.077290 0.000000 28 Br 7.765368 5.361264 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 -0.559991 1.435038 -0.054676 2 6 0 -0.217890 -0.050508 -0.179017 3 6 0 0.643817 -0.710257 0.776668 4 1 0 0.336887 -0.571988 1.818444 5 1 0 0.761675 -1.776764 0.564205 6 1 0 -0.083401 -0.362077 -1.213668 7 6 0 -1.641872 1.870549 -1.061392 8 1 0 -1.378835 1.557860 -2.079715 9 1 0 -2.614736 1.438237 -0.817326 10 1 0 -1.730694 2.963708 -1.059805 11 6 0 -0.995683 1.805335 1.373933 12 1 0 -1.286364 2.861413 1.418215 13 1 0 -1.853097 1.195288 1.677448 14 1 0 -0.188794 1.652410 2.098307 15 6 0 0.749686 2.195686 -0.415594 16 1 0 1.001330 2.050398 -1.473693 17 1 0 0.595070 3.270128 -0.255412 18 1 0 1.601586 1.854445 0.180742 19 1 0 1.792203 -0.240385 0.743080 20 8 0 3.166296 0.208688 0.779709 21 6 0 3.668740 -0.171592 -0.443929 22 1 0 4.244276 0.647262 -0.938324 23 6 0 4.595372 -1.401069 -0.363831 24 1 0 4.047635 -2.267072 0.030759 25 1 0 5.010473 -1.675954 -1.344643 26 1 0 5.431764 -1.201095 0.318843 27 1 0 2.860966 -0.418294 -1.180468 28 35 0 -2.323754 -1.213889 -0.071932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1225780 0.3983557 0.3273571 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 818.9628831674 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.45D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000043 0.000000 -0.000065 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12632112. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 928. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 264 229. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 928. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-14 for 1552 1493. Error on total polarization charges = 0.01147 SCF Done: E(RB3LYP) = -2962.70055462 A.U. after 7 cycles NFock= 7 Conv=0.57D-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 0.19728588D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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=218439523. 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= 3.21D+02 1.52D+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= 4.18D+01 1.26D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 7.93D-01 9.17D-02. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.81D-03 4.25D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.79D-06 1.55D-04. 41 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 1.19D-09 3.29D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 7.84D-13 8.15D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 6.38D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 465 with 87 vectors. Isotropic polarizability for W= 0.000000 180.15 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. 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 -0.000002523 0.000001252 0.000003515 2 6 0.000002612 0.000000595 0.000001896 3 6 0.000003787 -0.000001085 -0.000003349 4 1 0.000002330 -0.000001894 -0.000005289 5 1 0.000007835 -0.000001455 -0.000003860 6 1 0.000004760 0.000001594 0.000004171 7 6 -0.000002381 0.000003170 0.000008756 8 1 -0.000000601 0.000003890 0.000010722 9 1 -0.000001222 0.000003325 0.000009176 10 1 -0.000006392 0.000003639 0.000010010 11 6 -0.000005084 0.000000165 0.000000733 12 1 -0.000008714 0.000000739 0.000002173 13 1 -0.000002675 0.000000287 0.000000440 14 1 -0.000005641 -0.000001065 -0.000002974 15 6 -0.000005450 0.000001043 0.000003019 16 1 -0.000004015 0.000002026 0.000005378 17 1 -0.000009296 0.000001385 0.000003959 18 1 -0.000005385 0.000000322 -0.000000368 19 1 0.000001603 -0.000001668 -0.000004776 20 8 -0.000000254 -0.000003096 -0.000006129 21 6 0.000001733 -0.000001604 -0.000004339 22 1 -0.000001006 -0.000001101 -0.000003196 23 6 0.000005726 -0.000002831 -0.000007541 24 1 0.000008447 -0.000002954 -0.000008639 25 1 0.000007333 -0.000002070 -0.000005831 26 1 0.000003526 -0.000003901 -0.000010832 27 1 0.000003679 -0.000000480 -0.000001229 28 35 0.000007270 0.000001770 0.000004404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010832 RMS 0.000004579 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002971 RMS 0.000000432 Search for a saddle point. Step number 25 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05000 0.00157 0.00235 0.00270 0.00315 Eigenvalues --- 0.00343 0.00375 0.00853 0.01317 0.01989 Eigenvalues --- 0.02361 0.03701 0.03952 0.04209 0.04509 Eigenvalues --- 0.04528 0.04594 0.04620 0.04728 0.04803 Eigenvalues --- 0.04854 0.04994 0.05205 0.05287 0.05522 Eigenvalues --- 0.06083 0.06284 0.06597 0.08530 0.08664 Eigenvalues --- 0.09235 0.09724 0.10245 0.10649 0.12008 Eigenvalues --- 0.12189 0.12296 0.12341 0.12598 0.12906 Eigenvalues --- 0.13113 0.14217 0.14318 0.14882 0.15399 Eigenvalues --- 0.16414 0.16614 0.17703 0.18357 0.19132 Eigenvalues --- 0.23175 0.23663 0.26141 0.26259 0.26870 Eigenvalues --- 0.27118 0.27925 0.28347 0.31649 0.32866 Eigenvalues --- 0.33063 0.33145 0.33307 0.33647 0.33661 Eigenvalues --- 0.33788 0.33891 0.34003 0.34080 0.34348 Eigenvalues --- 0.34577 0.34747 0.35161 0.35382 0.41721 Eigenvalues --- 0.43262 0.62111 0.67632 Eigenvectors required to have negative eigenvalues: R20 R9 D34 D43 R5 1 0.71272 -0.34412 0.19764 -0.19443 0.18404 D44 D38 D45 R13 D36 1 -0.18000 -0.16605 -0.15979 -0.13890 0.11943 RFO step: Lambda0=2.939145455D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89032 0.00000 0.00000 0.00000 0.00000 2.89032 R2 2.91141 0.00000 0.00000 -0.00000 -0.00000 2.91141 R3 2.90789 0.00000 0.00000 0.00000 0.00000 2.90789 R4 2.94221 -0.00000 0.00000 -0.00000 -0.00000 2.94221 R5 2.73269 0.00000 0.00000 0.00000 0.00000 2.73269 R6 2.05769 0.00000 0.00000 -0.00000 -0.00000 2.05769 R7 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R8 2.06704 -0.00000 0.00000 -0.00000 -0.00000 2.06704 R9 2.34562 0.00000 0.00000 -0.00000 -0.00000 2.34562 R10 2.07349 0.00000 0.00000 -0.00000 -0.00000 2.07349 R11 2.06398 -0.00000 0.00000 0.00000 0.00000 2.06398 R12 2.07258 -0.00000 0.00000 0.00000 0.00000 2.07258 R13 6.70963 0.00000 0.00000 0.00001 0.00001 6.70964 R14 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 R15 2.06961 -0.00000 0.00000 0.00000 0.00000 2.06961 R16 2.06938 -0.00000 0.00000 -0.00000 -0.00000 2.06938 R17 2.07355 -0.00000 0.00000 -0.00000 -0.00000 2.07355 R18 2.07353 0.00000 0.00000 -0.00000 -0.00000 2.07353 R19 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R20 2.73269 0.00000 0.00000 0.00001 0.00001 2.73270 R21 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R22 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 R23 2.91329 -0.00000 0.00000 -0.00000 -0.00000 2.91329 R24 2.11772 -0.00000 0.00000 0.00000 0.00000 2.11772 R25 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 R26 2.07858 -0.00000 0.00000 -0.00000 -0.00000 2.07858 R27 2.07490 -0.00000 0.00000 -0.00000 -0.00000 2.07490 A1 1.95897 0.00000 0.00000 0.00000 0.00000 1.95898 A2 1.95253 -0.00000 0.00000 0.00000 0.00000 1.95253 A3 1.84162 -0.00000 0.00000 -0.00000 -0.00000 1.84161 A4 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A5 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A6 1.91327 0.00000 0.00000 -0.00000 -0.00000 1.91327 A7 2.12079 -0.00000 0.00000 -0.00000 -0.00000 2.12079 A8 1.96361 0.00000 0.00000 0.00000 0.00000 1.96361 A9 2.00846 -0.00000 0.00000 0.00000 0.00000 2.00846 A10 1.98689 -0.00000 0.00000 0.00000 0.00000 1.98689 A11 1.96132 0.00000 0.00000 0.00000 0.00000 1.96132 A12 1.93984 0.00000 0.00000 -0.00000 -0.00000 1.93984 A13 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A14 1.81040 0.00000 0.00000 0.00001 0.00001 1.81041 A15 1.83812 -0.00000 0.00000 -0.00001 -0.00001 1.83811 A16 1.93643 0.00000 0.00000 -0.00000 -0.00000 1.93643 A17 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A18 1.91524 -0.00000 0.00000 -0.00000 -0.00000 1.91524 A19 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A20 1.88052 -0.00000 0.00000 -0.00000 -0.00000 1.88052 A21 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A22 1.19594 0.00000 0.00000 0.00000 0.00000 1.19594 A23 1.92240 -0.00000 0.00000 -0.00000 -0.00000 1.92240 A24 1.92295 0.00000 0.00000 0.00000 0.00000 1.92295 A25 1.95184 0.00000 0.00000 0.00000 0.00000 1.95184 A26 1.89423 -0.00000 0.00000 -0.00000 -0.00000 1.89423 A27 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A28 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A29 1.93025 0.00000 0.00000 -0.00000 -0.00000 1.93025 A30 1.90288 0.00000 0.00000 0.00000 0.00000 1.90288 A31 1.95641 -0.00000 0.00000 -0.00000 -0.00000 1.95641 A32 1.87836 -0.00000 0.00000 0.00000 0.00000 1.87836 A33 1.88140 0.00000 0.00000 -0.00000 -0.00000 1.88139 A34 1.91288 0.00000 0.00000 0.00000 0.00000 1.91288 A35 1.81168 -0.00000 0.00000 -0.00001 -0.00001 1.81167 A36 1.95981 0.00000 0.00000 0.00000 0.00000 1.95981 A37 1.97532 -0.00000 0.00000 -0.00000 -0.00000 1.97532 A38 1.96276 0.00000 0.00000 -0.00000 -0.00000 1.96276 A39 1.87351 0.00000 0.00000 0.00000 0.00000 1.87351 A40 1.81525 -0.00000 0.00000 -0.00000 -0.00000 1.81525 A41 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A42 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A43 1.96039 0.00000 0.00000 0.00000 0.00000 1.96039 A44 1.92295 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A45 1.88767 0.00000 0.00000 0.00000 0.00000 1.88767 A46 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A47 1.88857 0.00000 0.00000 0.00000 0.00000 1.88857 A48 3.17980 0.00000 0.00000 0.00003 0.00003 3.17983 A49 3.05355 0.00000 0.00000 0.00001 0.00001 3.05357 D1 -3.00198 -0.00000 0.00000 -0.00000 -0.00000 -3.00199 D2 0.79608 -0.00000 0.00000 -0.00000 -0.00000 0.79607 D3 -0.83712 -0.00000 0.00000 0.00000 0.00000 -0.83712 D4 2.96094 -0.00000 0.00000 0.00000 0.00000 2.96094 D5 1.24234 -0.00000 0.00000 0.00000 0.00000 1.24234 D6 -1.24279 -0.00000 0.00000 0.00000 0.00000 -1.24279 D7 -0.89429 -0.00000 0.00000 -0.00000 -0.00000 -0.89430 D8 1.20714 0.00000 0.00000 0.00000 0.00000 1.20715 D9 -2.97040 0.00000 0.00000 0.00000 0.00000 -2.97040 D10 -3.07853 -0.00000 0.00000 -0.00001 -0.00001 -3.07853 D11 -0.97709 -0.00000 0.00000 -0.00000 -0.00000 -0.97709 D12 1.12855 -0.00000 0.00000 -0.00000 -0.00000 1.12855 D13 1.12346 -0.00000 0.00000 -0.00000 -0.00000 1.12345 D14 -3.05829 0.00000 0.00000 -0.00000 -0.00000 -3.05829 D15 -0.95265 0.00000 0.00000 -0.00000 -0.00000 -0.95265 D16 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D17 -0.99832 -0.00000 0.00000 -0.00000 -0.00000 -0.99832 D18 1.10721 -0.00000 0.00000 0.00000 0.00000 1.10721 D19 -0.89957 0.00000 0.00000 0.00001 0.00001 -0.89957 D20 1.18961 0.00000 0.00000 0.00000 0.00000 1.18961 D21 -2.98805 0.00000 0.00000 0.00001 0.00001 -2.98805 D22 1.15907 -0.00000 0.00000 0.00000 0.00000 1.15907 D23 -3.03494 -0.00000 0.00000 0.00000 0.00000 -3.03494 D24 -0.92942 -0.00000 0.00000 0.00000 0.00000 -0.92941 D25 1.16941 0.00000 0.00000 0.00002 0.00002 1.16943 D26 -3.05177 0.00000 0.00000 0.00002 0.00002 -3.05175 D27 -0.93067 0.00000 0.00000 0.00002 0.00002 -0.93065 D28 -0.92454 -0.00000 0.00000 0.00002 0.00002 -0.92452 D29 1.13747 -0.00000 0.00000 0.00002 0.00002 1.13749 D30 -3.02461 -0.00000 0.00000 0.00002 0.00002 -3.02459 D31 -3.00844 -0.00000 0.00000 0.00002 0.00002 -3.00842 D32 -0.94644 0.00000 0.00000 0.00002 0.00002 -0.94641 D33 1.17467 -0.00000 0.00000 0.00002 0.00002 1.17469 D34 0.91745 -0.00000 0.00000 -0.00002 -0.00002 0.91744 D35 3.10911 -0.00000 0.00000 -0.00001 -0.00001 3.10910 D36 -1.11909 -0.00000 0.00000 -0.00003 -0.00003 -1.11912 D37 -2.89609 -0.00000 0.00000 -0.00002 -0.00002 -2.89610 D38 -0.70443 -0.00000 0.00000 -0.00001 -0.00001 -0.70444 D39 1.35056 -0.00000 0.00000 -0.00003 -0.00003 1.35053 D40 -1.17206 0.00000 0.00000 0.00003 0.00003 -1.17203 D41 2.95524 -0.00000 0.00000 0.00001 0.00001 2.95525 D42 0.96186 -0.00000 0.00000 0.00001 0.00001 0.96187 D43 1.25200 0.00000 0.00000 -0.00000 -0.00000 1.25199 D44 -0.88654 0.00000 0.00000 -0.00001 -0.00001 -0.88654 D45 -2.93430 0.00000 0.00000 -0.00000 -0.00000 -2.93430 D46 2.32612 -0.00000 0.00000 -0.00005 -0.00005 2.32607 D47 -1.83242 -0.00000 0.00000 -0.00005 -0.00005 -1.83247 D48 0.28580 -0.00000 0.00000 -0.00005 -0.00005 0.28575 D49 1.06104 -0.00000 0.00000 -0.00001 -0.00001 1.06103 D50 -3.11432 -0.00000 0.00000 -0.00001 -0.00001 -3.11433 D51 -1.00750 -0.00000 0.00000 -0.00001 -0.00001 -1.00751 D52 -3.04978 -0.00000 0.00000 -0.00001 -0.00001 -3.04979 D53 -0.94196 0.00000 0.00000 -0.00001 -0.00001 -0.94196 D54 1.16486 -0.00000 0.00000 -0.00001 -0.00001 1.16486 D55 -1.11030 -0.00000 0.00000 -0.00001 -0.00001 -1.11031 D56 0.99752 0.00000 0.00000 -0.00001 -0.00001 0.99752 D57 3.10434 -0.00000 0.00000 -0.00001 -0.00001 3.10434 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000147 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-8.897220D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5295 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5407 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5388 -DE/DX = 0.0 ! ! R4 R(1,15) 1.557 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4461 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0948 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0938 -DE/DX = 0.0 ! ! R9 R(3,19) 1.2412 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0972 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0968 -DE/DX = 0.0 ! ! R13 R(8,28) 3.5506 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0962 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0952 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0951 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0973 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0973 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0944 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4461 -DE/DX = 0.0 ! ! R21 R(20,21) 1.3764 -DE/DX = 0.0 ! ! R22 R(21,22) 1.1163 -DE/DX = 0.0 ! ! R23 R(21,23) 1.5416 -DE/DX = 0.0 ! ! R24 R(21,27) 1.1206 -DE/DX = 0.0 ! ! R25 R(23,24) 1.098 -DE/DX = 0.0 ! ! R26 R(23,25) 1.0999 -DE/DX = 0.0 ! ! R27 R(23,26) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,7) 112.2409 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.8719 -DE/DX = 0.0 ! ! A3 A(2,1,15) 105.5168 -DE/DX = 0.0 ! ! A4 A(7,1,11) 109.8644 -DE/DX = 0.0 ! ! A5 A(7,1,15) 107.5249 -DE/DX = 0.0 ! ! A6 A(11,1,15) 109.6223 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5123 -DE/DX = 0.0 ! ! A8 A(1,2,6) 112.5065 -DE/DX = 0.0 ! ! A9 A(3,2,6) 115.076 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.8401 -DE/DX = 0.0 ! ! A11 A(2,3,5) 112.3755 -DE/DX = 0.0 ! ! A12 A(2,3,19) 111.1445 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.7656 -DE/DX = 0.0 ! ! A14 A(4,3,19) 103.7281 -DE/DX = 0.0 ! ! A15 A(5,3,19) 105.3164 -DE/DX = 0.0 ! ! A16 A(1,7,8) 110.9491 -DE/DX = 0.0 ! ! A17 A(1,7,9) 111.5667 -DE/DX = 0.0 ! ! A18 A(1,7,10) 109.7353 -DE/DX = 0.0 ! ! A19 A(8,7,9) 107.946 -DE/DX = 0.0 ! ! A20 A(8,7,10) 107.746 -DE/DX = 0.0 ! ! A21 A(9,7,10) 108.7871 -DE/DX = 0.0 ! ! A22 A(7,8,28) 68.5223 -DE/DX = 0.0 ! ! A23 A(1,11,12) 110.1454 -DE/DX = 0.0 ! ! A24 A(1,11,13) 110.1767 -DE/DX = 0.0 ! ! A25 A(1,11,14) 111.8323 -DE/DX = 0.0 ! ! A26 A(12,11,13) 108.5316 -DE/DX = 0.0 ! ! A27 A(12,11,14) 107.6494 -DE/DX = 0.0 ! ! A28 A(13,11,14) 108.4065 -DE/DX = 0.0 ! ! A29 A(1,15,16) 110.595 -DE/DX = 0.0 ! ! A30 A(1,15,17) 109.0272 -DE/DX = 0.0 ! ! A31 A(1,15,18) 112.0941 -DE/DX = 0.0 ! ! A32 A(16,15,17) 107.6223 -DE/DX = 0.0 ! ! A33 A(16,15,18) 107.796 -DE/DX = 0.0 ! ! A34 A(17,15,18) 109.6 -DE/DX = 0.0 ! ! A35 A(19,20,21) 103.8016 -DE/DX = 0.0 ! ! A36 A(20,21,22) 112.2887 -DE/DX = 0.0 ! ! A37 A(20,21,23) 113.1773 -DE/DX = 0.0 ! ! A38 A(20,21,27) 112.4581 -DE/DX = 0.0 ! ! A39 A(22,21,23) 107.3445 -DE/DX = 0.0 ! ! A40 A(22,21,27) 104.0061 -DE/DX = 0.0 ! ! A41 A(23,21,27) 106.968 -DE/DX = 0.0 ! ! A42 A(21,23,24) 110.3541 -DE/DX = 0.0 ! ! A43 A(21,23,25) 112.3219 -DE/DX = 0.0 ! ! A44 A(21,23,26) 110.1767 -DE/DX = 0.0 ! ! A45 A(24,23,25) 108.1553 -DE/DX = 0.0 ! ! A46 A(24,23,26) 107.4693 -DE/DX = 0.0 ! ! A47 A(25,23,26) 108.2072 -DE/DX = 0.0 ! ! A48 L(3,19,20,14,-1) 182.1894 -DE/DX = 0.0 ! ! A49 L(3,19,20,14,-2) 174.9557 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -172.001 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 45.6118 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -47.9634 -DE/DX = 0.0 ! ! D4 D(11,1,2,6) 169.6494 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 71.1806 -DE/DX = 0.0 ! ! D6 D(15,1,2,6) -71.2066 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) -51.2393 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) 69.1643 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) -170.1916 -DE/DX = 0.0 ! ! D10 D(11,1,7,8) -176.3866 -DE/DX = 0.0 ! ! D11 D(11,1,7,9) -55.983 -DE/DX = 0.0 ! ! D12 D(11,1,7,10) 64.6611 -DE/DX = 0.0 ! ! D13 D(15,1,7,8) 64.3693 -DE/DX = 0.0 ! ! D14 D(15,1,7,9) -175.2271 -DE/DX = 0.0 ! ! D15 D(15,1,7,10) -54.583 -DE/DX = 0.0 ! ! D16 D(2,1,11,12) -176.9005 -DE/DX = 0.0 ! ! D17 D(2,1,11,13) -57.1993 -DE/DX = 0.0 ! ! D18 D(2,1,11,14) 63.4384 -DE/DX = 0.0 ! ! D19 D(7,1,11,12) -51.5416 -DE/DX = 0.0 ! ! D20 D(7,1,11,13) 68.1595 -DE/DX = 0.0 ! ! D21 D(7,1,11,14) -171.2028 -DE/DX = 0.0 ! ! D22 D(15,1,11,12) 66.4096 -DE/DX = 0.0 ! ! D23 D(15,1,11,13) -173.8893 -DE/DX = 0.0 ! ! D24 D(15,1,11,14) -53.2516 -DE/DX = 0.0 ! ! D25 D(2,1,15,16) 67.0022 -DE/DX = 0.0 ! ! D26 D(2,1,15,17) -174.8537 -DE/DX = 0.0 ! ! D27 D(2,1,15,18) -53.3233 -DE/DX = 0.0 ! ! D28 D(7,1,15,16) -52.972 -DE/DX = 0.0 ! ! D29 D(7,1,15,17) 65.172 -DE/DX = 0.0 ! ! D30 D(7,1,15,18) -173.2976 -DE/DX = 0.0 ! ! D31 D(11,1,15,16) -172.3708 -DE/DX = 0.0 ! ! D32 D(11,1,15,17) -54.2268 -DE/DX = 0.0 ! ! D33 D(11,1,15,18) 67.3036 -DE/DX = 0.0 ! ! D34 D(1,2,3,4) 52.5662 -DE/DX = 0.0 ! ! D35 D(1,2,3,5) 178.1389 -DE/DX = 0.0 ! ! D36 D(1,2,3,19) -64.1188 -DE/DX = 0.0 ! ! D37 D(6,2,3,4) -165.9336 -DE/DX = 0.0 ! ! D38 D(6,2,3,5) -40.3609 -DE/DX = 0.0 ! ! D39 D(6,2,3,19) 77.3813 -DE/DX = 0.0 ! ! D40 D(2,3,20,21) -67.154 -DE/DX = 0.0 ! ! D41 D(4,3,20,21) 169.3228 -DE/DX = 0.0 ! ! D42 D(5,3,20,21) 55.1106 -DE/DX = 0.0 ! ! D43 D(1,7,8,28) 71.734 -DE/DX = 0.0 ! ! D44 D(9,7,8,28) -50.7949 -DE/DX = 0.0 ! ! D45 D(10,7,8,28) -168.123 -DE/DX = 0.0 ! ! D46 D(19,20,21,22) 133.277 -DE/DX = 0.0 ! ! D47 D(19,20,21,23) -104.9898 -DE/DX = 0.0 ! ! D48 D(19,20,21,27) 16.3749 -DE/DX = 0.0 ! ! D49 D(20,21,23,24) 60.7931 -DE/DX = 0.0 ! ! D50 D(20,21,23,25) -178.4375 -DE/DX = 0.0 ! ! D51 D(20,21,23,26) -57.7256 -DE/DX = 0.0 ! ! D52 D(22,21,23,24) -174.7395 -DE/DX = 0.0 ! ! D53 D(22,21,23,25) -53.9701 -DE/DX = 0.0 ! ! D54 D(22,21,23,26) 66.7418 -DE/DX = 0.0 ! ! D55 D(27,21,23,24) -63.6155 -DE/DX = 0.0 ! ! D56 D(27,21,23,25) 57.1539 -DE/DX = 0.0 ! ! D57 D(27,21,23,26) 177.8658 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077679 0.072837 0.111249 2 6 0 0.588176 0.288837 1.536758 3 6 0 1.994937 0.194795 1.858196 4 1 0 2.635963 0.817392 1.225675 5 1 0 2.196392 0.407566 2.912052 6 1 0 -0.085191 -0.122037 2.287373 7 6 0 -1.417963 0.414250 -0.030547 8 1 0 -2.011664 -0.097348 0.737393 9 1 0 -1.595697 1.487549 0.066229 10 1 0 -1.782196 0.082858 -1.010548 11 6 0 0.896258 0.871830 -0.918028 12 1 0 0.473352 0.740394 -1.920840 13 1 0 0.877861 1.938297 -0.669536 14 1 0 1.940138 0.542705 -0.952164 15 6 0 0.238608 -1.451421 -0.162320 16 1 0 -0.441981 -2.031632 0.473417 17 1 0 -0.026222 -1.657275 -1.207058 18 1 0 1.257573 -1.799474 0.033551 19 1 0 2.421660 -0.955258 1.668505 20 8 0 3.027254 -2.258537 1.507690 21 6 0 2.411134 -3.027704 2.468488 22 1 0 2.069509 -4.012084 2.067890 23 6 0 3.312410 -3.314712 3.685864 24 1 0 3.601714 -2.376029 4.176635 25 1 0 2.816166 -3.952725 4.431883 26 1 0 4.234642 -3.816443 3.364401 27 1 0 1.473899 -2.554127 2.859852 28 35 0 -0.069400 2.528152 2.130598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529490 0.000000 3 C 2.596648 1.446078 0.000000 4 H 2.888101 2.137656 1.094816 0.000000 5 H 3.527816 2.119407 1.093831 1.790264 0.000000 6 H 2.190895 1.088882 2.147443 3.068291 2.424113 7 C 1.540654 2.548876 3.906840 4.263207 4.660740 8 H 2.187778 2.747234 4.170660 4.761891 4.763593 9 H 2.191717 2.892865 4.216042 4.438510 4.862613 10 H 2.172018 3.485665 4.744360 5.006032 5.596551 11 C 1.538789 2.541804 3.061518 2.761340 4.071290 12 H 2.175218 3.488849 4.110232 3.818818 5.141642 13 H 2.174824 2.769905 3.267582 2.817654 4.112108 14 H 2.195535 2.843762 2.832343 2.302740 3.875061 15 C 1.556952 2.457145 3.142802 3.580692 4.091517 16 H 2.197726 2.752543 3.579548 4.261052 4.342538 17 H 2.177617 3.419556 4.112303 4.373716 5.115725 18 H 2.214438 2.658715 2.801811 3.188904 3.746755 19 H 2.996043 2.219638 1.241248 1.839650 1.858613 20 O 4.010654 3.526905 2.684655 3.113516 3.125807 21 C 4.540368 3.897530 3.306082 4.047209 3.470438 22 H 4.947970 4.579778 4.212762 4.934980 4.501334 23 C 5.892100 5.002566 4.170461 4.856377 3.962277 24 H 5.911272 4.811639 3.816546 4.454074 3.364892 25 H 6.509404 5.597905 4.949769 5.750327 4.658985 26 H 6.556664 5.787082 4.834766 5.348117 4.711829 27 H 4.050332 3.258455 2.971762 3.922763 3.048991 28 Br 3.182448 2.408233 3.127338 3.326345 3.200214 6 7 8 9 10 6 H 0.000000 7 C 2.727020 0.000000 8 H 2.472721 1.097244 0.000000 9 H 3.131433 1.092211 1.770702 0.000000 10 H 3.714578 1.096762 1.772125 1.779715 0.000000 11 C 3.496514 2.520441 3.483638 2.749129 2.793770 12 H 4.331837 2.693817 3.734075 2.964397 2.519619 13 H 3.730384 2.828752 3.804295 2.619736 3.261111 14 H 3.877943 3.484641 4.345228 3.798945 3.751084 15 C 2.805906 2.498464 2.776099 3.471953 2.675286 16 H 2.657873 2.681205 2.505004 3.725788 2.910223 17 H 3.817261 2.759046 3.186886 3.738239 2.479944 18 H 3.113924 3.473208 3.752404 4.352785 3.724716 19 H 2.713219 4.416451 4.610569 4.967268 5.091897 20 O 3.854848 5.410168 5.536677 6.122307 5.912230 21 C 3.835015 5.723129 5.580755 6.497157 6.274018 22 H 4.452344 6.013179 5.809591 6.905529 6.409443 23 C 4.867509 7.077662 6.884089 7.762279 7.717174 24 H 4.716255 7.119213 6.966404 7.670446 7.870163 25 H 5.262221 7.543978 7.198690 8.253487 8.188463 26 H 5.785291 7.834308 7.729760 8.544186 8.399230 27 H 2.945091 5.052577 4.763376 5.793263 5.704020 28 Br 2.654869 3.310249 3.550586 2.770209 4.333581 11 12 13 14 15 11 C 0.000000 12 H 1.096247 0.000000 13 H 1.095189 1.778865 0.000000 14 H 1.095068 1.768862 1.776510 0.000000 15 C 2.530038 2.819849 3.486560 2.737808 0.000000 16 H 3.486703 3.775503 4.336896 3.786024 1.097273 17 H 2.707560 2.551053 3.746256 2.961664 1.097264 18 H 2.858657 3.299330 3.822231 2.631223 1.094438 19 H 3.515004 4.422051 4.027706 3.056740 2.892026 20 O 4.497160 5.222147 5.193614 3.883254 3.349166 21 C 5.382352 6.100800 6.071186 4.966943 3.758416 22 H 5.843358 6.406537 6.657369 5.466586 3.857852 23 C 6.675384 7.479255 7.245043 6.186607 5.265798 24 H 6.619945 7.528475 7.036914 6.130614 5.567038 25 H 7.455463 8.238400 8.030296 7.068542 5.831555 26 H 7.173835 7.927537 7.788303 6.549783 5.830898 27 H 5.132566 5.891517 5.744016 4.933479 3.446074 28 Br 3.601391 4.461480 3.014297 4.181347 4.603189 16 17 18 19 20 16 H 0.000000 17 H 1.771157 0.000000 18 H 1.770836 1.790939 0.000000 19 H 3.284396 3.841070 2.177355 0.000000 20 O 3.627230 4.129781 2.348531 1.446078 0.000000 21 C 3.621151 4.618271 2.961110 2.221512 1.376355 22 H 3.573809 4.545602 3.113425 3.102854 2.075096 23 C 5.105052 6.150955 4.456197 3.229582 2.437470 24 H 5.493987 6.531667 4.795055 3.114777 2.732595 25 H 5.474996 6.719072 5.139166 4.095938 3.386109 26 H 5.780497 6.611748 4.901598 3.788053 2.707809 27 H 3.104620 4.426563 2.933304 2.207701 2.080535 28 Br 4.865870 5.353467 4.988668 4.307326 5.734952 21 22 23 24 25 21 C 0.000000 22 H 1.116329 0.000000 23 C 1.541647 2.156147 0.000000 24 H 2.181725 3.077521 1.098035 0.000000 25 H 2.207857 2.479816 1.099937 1.779946 0.000000 26 H 2.179438 2.531209 1.097991 1.770626 1.780495 27 H 1.120647 1.762836 2.154276 2.508632 2.495805 28 Br 6.093829 6.881391 6.927810 6.458664 7.458162 26 27 28 26 H 0.000000 27 H 3.077290 0.000000 28 Br 7.765368 5.361264 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 -0.559991 1.435038 -0.054676 2 6 0 -0.217890 -0.050508 -0.179017 3 6 0 0.643817 -0.710257 0.776668 4 1 0 0.336887 -0.571988 1.818444 5 1 0 0.761675 -1.776764 0.564205 6 1 0 -0.083401 -0.362077 -1.213668 7 6 0 -1.641872 1.870549 -1.061392 8 1 0 -1.378835 1.557860 -2.079715 9 1 0 -2.614736 1.438237 -0.817326 10 1 0 -1.730694 2.963708 -1.059805 11 6 0 -0.995683 1.805335 1.373933 12 1 0 -1.286364 2.861413 1.418215 13 1 0 -1.853097 1.195288 1.677448 14 1 0 -0.188794 1.652410 2.098307 15 6 0 0.749686 2.195686 -0.415594 16 1 0 1.001330 2.050398 -1.473693 17 1 0 0.595070 3.270128 -0.255412 18 1 0 1.601586 1.854445 0.180742 19 1 0 1.792203 -0.240385 0.743080 20 8 0 3.166296 0.208688 0.779709 21 6 0 3.668740 -0.171592 -0.443929 22 1 0 4.244276 0.647262 -0.938324 23 6 0 4.595372 -1.401069 -0.363831 24 1 0 4.047635 -2.267072 0.030759 25 1 0 5.010473 -1.675954 -1.344643 26 1 0 5.431764 -1.201095 0.318843 27 1 0 2.860966 -0.418294 -1.180468 28 35 0 -2.323754 -1.213889 -0.071932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1225780 0.3983557 0.3273571 ********************************************************************** 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 -- -482.83123 -61.79310 -56.31237 -56.31051 -56.31045 Alpha occ. eigenvalues -- -19.02915 -10.22537 -10.19467 -10.18176 -10.16170 Alpha occ. eigenvalues -- -10.16026 -10.15937 -10.14609 -10.13995 -8.50300 Alpha occ. eigenvalues -- -6.45220 -6.44644 -6.44626 -2.56859 -2.56708 Alpha occ. eigenvalues -- -2.56694 -2.56236 -2.56236 -0.89130 -0.81854 Alpha occ. eigenvalues -- -0.72984 -0.69117 -0.67833 -0.67396 -0.66133 Alpha occ. eigenvalues -- -0.59894 -0.55154 -0.51266 -0.45538 -0.43520 Alpha occ. eigenvalues -- -0.42713 -0.42295 -0.40291 -0.39257 -0.38246 Alpha occ. eigenvalues -- -0.36790 -0.36152 -0.35772 -0.35002 -0.34431 Alpha occ. eigenvalues -- -0.32496 -0.32082 -0.31428 -0.31013 -0.29709 Alpha occ. eigenvalues -- -0.25548 -0.23207 -0.23022 -0.17385 -0.16341 Alpha virt. eigenvalues -- -0.02326 0.09173 0.12425 0.13632 0.14431 Alpha virt. eigenvalues -- 0.15124 0.16009 0.16662 0.17487 0.17954 Alpha virt. eigenvalues -- 0.18477 0.19035 0.20338 0.20575 0.21232 Alpha virt. eigenvalues -- 0.21743 0.22766 0.23752 0.23866 0.25709 Alpha virt. eigenvalues -- 0.26314 0.27280 0.27647 0.28772 0.30361 Alpha virt. eigenvalues -- 0.32629 0.35789 0.45367 0.47302 0.49532 Alpha virt. eigenvalues -- 0.49992 0.51275 0.51394 0.51898 0.53709 Alpha virt. eigenvalues -- 0.54030 0.55641 0.57245 0.59178 0.59342 Alpha virt. eigenvalues -- 0.60716 0.61226 0.61791 0.64092 0.65531 Alpha virt. eigenvalues -- 0.66810 0.68652 0.70279 0.71524 0.75882 Alpha virt. eigenvalues -- 0.76471 0.77452 0.79157 0.84148 0.85444 Alpha virt. eigenvalues -- 0.86125 0.87362 0.89050 0.89642 0.90058 Alpha virt. eigenvalues -- 0.90740 0.92139 0.92529 0.92664 0.93495 Alpha virt. eigenvalues -- 0.94194 0.94523 0.95493 0.96189 0.96445 Alpha virt. eigenvalues -- 0.98664 1.00154 1.01010 1.02034 1.03096 Alpha virt. eigenvalues -- 1.04088 1.06071 1.09227 1.10872 1.18495 Alpha virt. eigenvalues -- 1.22205 1.34165 1.36485 1.40841 1.43692 Alpha virt. eigenvalues -- 1.48489 1.49496 1.51398 1.54448 1.55723 Alpha virt. eigenvalues -- 1.62630 1.63649 1.65913 1.69633 1.72677 Alpha virt. eigenvalues -- 1.74183 1.79179 1.82268 1.84993 1.85512 Alpha virt. eigenvalues -- 1.90079 1.90880 1.91331 1.94878 1.96627 Alpha virt. eigenvalues -- 1.99117 2.01800 2.06565 2.09465 2.11454 Alpha virt. eigenvalues -- 2.13076 2.15680 2.19016 2.21618 2.22173 Alpha virt. eigenvalues -- 2.24509 2.25479 2.27704 2.28263 2.28619 Alpha virt. eigenvalues -- 2.29822 2.31522 2.34794 2.42973 2.46614 Alpha virt. eigenvalues -- 2.50503 2.51662 2.52512 2.59099 2.70862 Alpha virt. eigenvalues -- 2.72891 2.74776 2.77474 2.80666 2.92109 Alpha virt. eigenvalues -- 3.98519 4.16336 4.19963 4.30571 4.32622 Alpha virt. eigenvalues -- 4.37702 4.44412 4.50721 4.69540 8.70902 Alpha virt. eigenvalues -- 73.45286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.763819 0.381661 -0.042672 -0.009655 0.004937 -0.040540 2 C 0.381661 4.990559 0.408335 -0.032531 -0.025967 0.359889 3 C -0.042672 0.408335 5.436743 0.365059 0.360790 -0.047773 4 H -0.009655 -0.032531 0.365059 0.580161 -0.035872 0.005447 5 H 0.004937 -0.025967 0.360790 -0.035872 0.585317 -0.006232 6 H -0.040540 0.359889 -0.047773 0.005447 -0.006232 0.581861 7 C 0.384707 -0.050015 0.004610 -0.000005 -0.000159 -0.006173 8 H -0.028501 -0.005755 0.000015 0.000002 -0.000006 0.005546 9 H -0.027396 -0.004732 0.000063 0.000008 0.000001 0.000002 10 H -0.030602 0.005096 -0.000140 -0.000002 0.000002 -0.000109 11 C 0.383136 -0.054003 -0.008235 0.004283 0.000072 0.005909 12 H -0.029394 0.005413 0.000103 -0.000066 -0.000001 -0.000157 13 H -0.030089 -0.005810 -0.000490 0.001037 -0.000045 0.000068 14 H -0.027523 -0.005929 0.002891 0.001443 -0.000052 -0.000080 15 C 0.366735 -0.052736 -0.008377 0.000290 -0.000041 -0.003087 16 H -0.031138 -0.003559 -0.000181 0.000021 -0.000024 0.003414 17 H -0.028627 0.005373 0.000421 -0.000042 0.000001 -0.000156 18 H -0.022954 -0.009108 0.005818 0.000043 0.000126 -0.000535 19 H -0.001736 -0.012182 0.181119 -0.016972 -0.017502 -0.001571 20 O 0.000219 -0.003248 -0.097231 0.000208 0.000005 -0.000222 21 C -0.000252 -0.001073 0.005814 0.000131 0.000097 0.000010 22 H 0.000025 -0.000072 -0.001038 -0.000012 -0.000007 -0.000021 23 C 0.000002 -0.000051 -0.000845 0.000003 0.000172 -0.000021 24 H 0.000000 0.000016 0.000016 -0.000023 0.000338 -0.000003 25 H 0.000000 0.000003 0.000050 0.000000 -0.000018 0.000002 26 H -0.000000 0.000002 0.000058 0.000001 0.000000 0.000000 27 H -0.000218 0.003469 0.014652 0.000111 -0.000031 0.002346 28 Br -0.026419 0.113302 -0.039080 -0.003041 -0.000650 -0.024203 7 8 9 10 11 12 1 C 0.384707 -0.028501 -0.027396 -0.030602 0.383136 -0.029394 2 C -0.050015 -0.005755 -0.004732 0.005096 -0.054003 0.005413 3 C 0.004610 0.000015 0.000063 -0.000140 -0.008235 0.000103 4 H -0.000005 0.000002 0.000008 -0.000002 0.004283 -0.000066 5 H -0.000159 -0.000006 0.000001 0.000002 0.000072 -0.000001 6 H -0.006173 0.005546 0.000002 -0.000109 0.005909 -0.000157 7 C 5.176771 0.364151 0.363055 0.359631 -0.060624 -0.005756 8 H 0.364151 0.584049 -0.029024 -0.030850 0.005659 0.000023 9 H 0.363055 -0.029024 0.551353 -0.028414 -0.004459 0.000001 10 H 0.359631 -0.030850 -0.028414 0.593430 -0.004949 0.004121 11 C -0.060624 0.005659 -0.004459 -0.004949 5.169757 0.365478 12 H -0.005756 0.000023 0.000001 0.004121 0.365478 0.582406 13 H -0.004278 -0.000058 0.003151 -0.000109 0.363118 -0.028571 14 H 0.005452 -0.000191 -0.000013 -0.000056 0.366871 -0.030655 15 C -0.060890 -0.004351 0.005456 -0.005406 -0.057290 -0.004313 16 H -0.006218 0.004510 0.000001 -0.000097 0.005868 -0.000064 17 H -0.005513 -0.000203 -0.000045 0.004185 -0.006184 0.003719 18 H 0.004518 -0.000039 -0.000157 0.000054 -0.003935 -0.000111 19 H -0.000002 -0.000005 -0.000001 -0.000002 -0.000325 -0.000002 20 O -0.000008 -0.000000 0.000000 -0.000000 -0.000025 0.000000 21 C -0.000001 -0.000001 0.000000 0.000000 0.000001 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 27 H 0.000009 -0.000000 -0.000000 0.000000 0.000009 -0.000000 28 Br -0.015792 0.000297 0.014755 0.000833 -0.012227 0.000116 13 14 15 16 17 18 1 C -0.030089 -0.027523 0.366735 -0.031138 -0.028627 -0.022954 2 C -0.005810 -0.005929 -0.052736 -0.003559 0.005373 -0.009108 3 C -0.000490 0.002891 -0.008377 -0.000181 0.000421 0.005818 4 H 0.001037 0.001443 0.000290 0.000021 -0.000042 0.000043 5 H -0.000045 -0.000052 -0.000041 -0.000024 0.000001 0.000126 6 H 0.000068 -0.000080 -0.003087 0.003414 -0.000156 -0.000535 7 C -0.004278 0.005452 -0.060890 -0.006218 -0.005513 0.004518 8 H -0.000058 -0.000191 -0.004351 0.004510 -0.000203 -0.000039 9 H 0.003151 -0.000013 0.005456 0.000001 -0.000045 -0.000157 10 H -0.000109 -0.000056 -0.005406 -0.000097 0.004185 0.000054 11 C 0.363118 0.366871 -0.057290 0.005868 -0.006184 -0.003935 12 H -0.028571 -0.030655 -0.004313 -0.000064 0.003719 -0.000111 13 H 0.560770 -0.029625 0.005392 -0.000191 0.000022 -0.000050 14 H -0.029625 0.571982 -0.004205 -0.000011 -0.000108 0.003099 15 C 0.005392 -0.004205 5.275420 0.365582 0.353676 0.312472 16 H -0.000191 -0.000011 0.365582 0.587545 -0.031514 -0.029129 17 H 0.000022 -0.000108 0.353676 -0.031514 0.588465 -0.020236 18 H -0.000050 0.003099 0.312472 -0.029129 -0.020236 0.544987 19 H 0.000062 0.000084 0.002624 -0.000027 -0.000109 -0.004570 20 O 0.000000 -0.000029 -0.014939 -0.000247 0.000136 0.043246 21 C -0.000000 -0.000006 0.000036 0.000093 0.000040 0.001099 22 H -0.000000 -0.000000 0.001233 0.000101 -0.000046 -0.003170 23 C -0.000000 0.000000 -0.000100 -0.000002 -0.000000 0.000599 24 H -0.000000 -0.000000 0.000003 0.000000 -0.000000 -0.000023 25 H -0.000000 0.000000 0.000005 0.000000 -0.000000 -0.000025 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 27 H -0.000000 0.000004 -0.000111 0.001089 0.000040 -0.000527 28 Br 0.014475 0.000178 0.002746 -0.000037 -0.000054 0.000005 19 20 21 22 23 24 1 C -0.001736 0.000219 -0.000252 0.000025 0.000002 0.000000 2 C -0.012182 -0.003248 -0.001073 -0.000072 -0.000051 0.000016 3 C 0.181119 -0.097231 0.005814 -0.001038 -0.000845 0.000016 4 H -0.016972 0.000208 0.000131 -0.000012 0.000003 -0.000023 5 H -0.017502 0.000005 0.000097 -0.000007 0.000172 0.000338 6 H -0.001571 -0.000222 0.000010 -0.000021 -0.000021 -0.000003 7 C -0.000002 -0.000008 -0.000001 0.000000 -0.000000 -0.000000 8 H -0.000005 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 9 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 0.000000 11 C -0.000325 -0.000025 0.000001 0.000000 -0.000000 0.000000 12 H -0.000002 0.000000 0.000000 0.000000 -0.000000 0.000000 13 H 0.000062 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 14 H 0.000084 -0.000029 -0.000006 -0.000000 0.000000 -0.000000 15 C 0.002624 -0.014939 0.000036 0.001233 -0.000100 0.000003 16 H -0.000027 -0.000247 0.000093 0.000101 -0.000002 0.000000 17 H -0.000109 0.000136 0.000040 -0.000046 -0.000000 -0.000000 18 H -0.004570 0.043246 0.001099 -0.003170 0.000599 -0.000023 19 H 0.463980 0.135532 -0.022069 0.005584 0.000554 0.001427 20 O 0.135532 8.501760 0.286216 -0.044870 -0.064557 0.004286 21 C -0.022069 0.286216 4.740676 0.351816 0.350550 -0.029463 22 H 0.005584 -0.044870 0.351816 0.782329 -0.072888 0.007313 23 C 0.000554 -0.064557 0.350550 -0.072888 5.267067 0.360323 24 H 0.001427 0.004286 -0.029463 0.007313 0.360323 0.608793 25 H -0.000078 0.004175 -0.018828 0.005310 0.306453 -0.028010 26 H -0.000323 0.004356 -0.030192 -0.007663 0.359271 -0.036528 27 H -0.022150 -0.056042 0.325872 -0.074502 -0.063926 -0.008320 28 Br 0.001269 -0.000037 -0.000006 -0.000001 0.000000 -0.000001 25 26 27 28 1 C 0.000000 -0.000000 -0.000218 -0.026419 2 C 0.000003 0.000002 0.003469 0.113302 3 C 0.000050 0.000058 0.014652 -0.039080 4 H 0.000000 0.000001 0.000111 -0.003041 5 H -0.000018 0.000000 -0.000031 -0.000650 6 H 0.000002 0.000000 0.002346 -0.024203 7 C 0.000000 0.000000 0.000009 -0.015792 8 H -0.000000 -0.000000 -0.000000 0.000297 9 H -0.000000 -0.000000 -0.000000 0.014755 10 H -0.000000 0.000000 0.000000 0.000833 11 C 0.000000 -0.000000 0.000009 -0.012227 12 H -0.000000 0.000000 -0.000000 0.000116 13 H -0.000000 0.000000 -0.000000 0.014475 14 H 0.000000 0.000000 0.000004 0.000178 15 C 0.000005 0.000000 -0.000111 0.002746 16 H 0.000000 0.000000 0.001089 -0.000037 17 H -0.000000 0.000000 0.000040 -0.000054 18 H -0.000025 -0.000003 -0.000527 0.000005 19 H -0.000078 -0.000323 -0.022150 0.001269 20 O 0.004175 0.004356 -0.056042 -0.000037 21 C -0.018828 -0.030192 0.325872 -0.000006 22 H 0.005310 -0.007663 -0.074502 -0.000001 23 C 0.306453 0.359271 -0.063926 0.000000 24 H -0.028010 -0.036528 -0.008320 -0.000001 25 H 0.651391 -0.030054 0.004103 0.000000 26 H -0.030054 0.614449 0.008095 0.000000 27 H 0.004103 0.008095 0.826078 0.000086 28 Br 0.000000 0.000000 0.000086 35.528341 Mulliken charges: 1 1 C 0.092477 2 C -0.006346 3 C -0.540494 4 H 0.139973 5 H 0.134750 6 H 0.166391 7 C -0.447467 8 H 0.134731 9 H 0.156396 10 H 0.133384 11 C -0.457906 12 H 0.137710 13 H 0.151222 14 H 0.146479 15 C -0.475824 16 H 0.134214 17 H 0.136759 18 H 0.178508 19 H 0.307390 20 O -0.698687 21 C 0.039441 22 H 0.050580 23 C -0.442603 24 H 0.119856 25 H 0.105521 26 H 0.118530 27 H 0.039867 28 Br -0.554853 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092477 2 C 0.160045 3 C 0.041619 7 C -0.022956 11 C -0.022495 15 C -0.026343 20 O -0.698687 21 C 0.129888 23 C -0.098696 28 Br -0.554853 APT charges: 1 1 C 0.026961 2 C 1.401654 3 C -0.867784 4 H 0.072326 5 H 0.049113 6 H -0.095338 7 C 0.068293 8 H -0.041942 9 H 0.007175 10 H -0.048512 11 C 0.056374 12 H -0.036900 13 H 0.000000 14 H -0.024709 15 C 0.007537 16 H -0.038054 17 H -0.052742 18 H 0.083877 19 H 0.963627 20 O -1.595644 21 C 0.922864 22 H -0.276957 23 C 0.069543 24 H -0.060634 25 H -0.105346 26 H -0.068537 27 H -0.181410 28 Br -1.234834 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026961 2 C 1.306316 3 C 0.217282 7 C -0.014986 11 C -0.005234 15 C 0.000617 20 O -1.595644 21 C 0.464496 23 C -0.164975 28 Br -1.234834 Electronic spatial extent (au): = 3410.2475 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1848 Y= 3.1054 Z= -2.2314 Tot= 4.9765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -129.4300 YY= -86.7886 ZZ= -83.8971 XY= -9.0307 XZ= -7.0972 YZ= -0.6407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.3914 YY= 13.2500 ZZ= 16.1414 XY= -9.0307 XZ= -7.0972 YZ= -0.6407 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -146.5581 YYY= -23.8199 ZZZ= -1.8483 XYY= -18.9829 XXY= 7.1521 XXZ= -17.4091 XZZ= -29.0775 YZZ= -11.7841 YYZ= 1.3810 XYZ= -2.1528 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3431.4837 YYYY= -1032.3410 ZZZZ= -367.1648 XXXY= 76.9634 XXXZ= -45.8674 YYYX= 77.0542 YYYZ= 3.9241 ZZZX= 9.3522 ZZZY= 2.1034 XXYY= -714.8384 XXZZ= -586.4311 YYZZ= -240.6247 XXYZ= -9.3023 YYXZ= 4.6861 ZZXY= 28.4353 N-N= 8.189628831674D+02 E-N=-8.697253604254D+03 KE= 2.943146571842D+03 Exact polarizability: 257.415 19.341 152.869 5.529 -0.604 130.155 Approx polarizability: 291.923 33.656 165.688 19.685 3.578 152.453 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -536.9374 -5.2072 -0.0121 -0.0103 -0.0088 9.1897 Low frequencies --- 14.7770 33.3579 45.1760 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 715.5859116 53.9601563 55.5272364 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 -- -536.9371 32.9260 44.7644 Red. masses -- 2.2744 2.9646 3.3936 Frc consts -- 0.3863 0.0019 0.0040 IR Inten -- 5470.4536 0.9346 1.5547 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.02 0.00 0.01 0.05 -0.05 -0.02 2 6 0.20 0.04 0.04 -0.04 0.00 -0.05 -0.00 -0.06 0.01 3 6 0.09 0.08 -0.04 0.00 -0.03 -0.12 -0.04 -0.08 0.04 4 1 0.28 0.16 0.00 0.04 -0.08 -0.10 -0.05 -0.05 0.03 5 1 0.22 0.09 -0.02 0.01 -0.02 -0.17 -0.07 -0.08 0.06 6 1 0.03 -0.02 0.04 -0.08 0.04 -0.07 -0.00 -0.09 0.02 7 6 0.01 -0.02 0.01 -0.08 0.04 0.09 0.10 -0.03 -0.07 8 1 0.01 -0.02 0.00 -0.16 0.06 0.07 0.14 -0.05 -0.06 9 1 0.02 -0.03 0.01 -0.07 0.04 0.14 0.08 -0.00 -0.11 10 1 0.00 -0.02 0.00 -0.07 0.04 0.13 0.13 -0.03 -0.09 11 6 0.01 0.00 -0.00 0.07 -0.04 0.05 0.01 -0.01 -0.05 12 1 -0.01 -0.00 0.00 0.08 -0.04 0.10 0.05 0.00 -0.08 13 1 0.01 -0.02 -0.02 0.08 -0.04 0.08 -0.03 0.03 -0.07 14 1 -0.00 0.01 0.01 0.11 -0.07 -0.01 -0.02 -0.03 -0.01 15 6 -0.00 0.05 -0.00 -0.04 -0.00 -0.05 0.09 -0.10 0.01 16 1 0.03 -0.00 0.01 -0.11 0.02 -0.07 0.13 -0.13 0.03 17 1 -0.02 0.05 -0.06 -0.02 -0.00 -0.02 0.11 -0.09 -0.03 18 1 -0.02 0.11 0.03 -0.01 -0.02 -0.11 0.05 -0.10 0.06 19 1 0.78 0.26 0.02 0.00 -0.01 -0.13 -0.03 -0.11 0.05 20 8 -0.16 -0.06 0.00 -0.02 0.01 -0.10 -0.02 -0.11 0.08 21 6 -0.00 -0.02 -0.04 0.08 -0.09 -0.03 -0.04 0.06 0.02 22 1 -0.02 0.06 0.16 0.01 -0.09 -0.11 -0.22 0.19 0.02 23 6 -0.01 0.01 0.01 0.23 0.04 0.19 0.19 0.22 -0.11 24 1 -0.01 -0.00 -0.02 0.32 0.03 0.30 0.37 0.10 -0.13 25 1 0.01 0.03 0.02 0.30 -0.06 0.25 0.18 0.36 -0.16 26 1 -0.02 0.00 0.02 0.18 0.24 0.19 0.19 0.34 -0.15 27 1 0.03 0.04 -0.03 0.14 -0.29 -0.03 -0.05 -0.04 0.06 28 35 -0.03 -0.02 -0.00 -0.04 0.01 0.00 -0.06 0.03 0.02 4 5 6 A A A Frequencies -- 55.8036 81.7177 117.4127 Red. masses -- 2.2921 3.1526 4.1018 Frc consts -- 0.0042 0.0124 0.0333 IR Inten -- 2.3155 3.8037 15.9520 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 0.06 -0.01 0.02 0.08 -0.08 0.01 2 6 -0.01 -0.03 -0.07 0.02 -0.03 0.05 0.05 -0.08 -0.04 3 6 0.02 -0.06 -0.12 -0.03 -0.02 0.09 0.05 -0.11 -0.05 4 1 0.03 -0.11 -0.11 -0.07 -0.02 0.08 0.03 -0.16 -0.05 5 1 0.03 -0.05 -0.17 -0.01 -0.02 0.10 0.10 -0.09 -0.10 6 1 -0.06 -0.02 -0.09 0.05 -0.04 0.06 0.03 -0.07 -0.04 7 6 -0.02 0.00 0.02 -0.03 -0.01 0.13 0.16 -0.02 -0.06 8 1 -0.06 0.02 0.00 -0.18 -0.09 0.11 0.26 0.04 -0.05 9 1 -0.01 0.01 0.05 -0.03 0.07 0.27 0.14 -0.05 -0.18 10 1 -0.01 0.00 0.05 0.04 -0.01 0.07 0.15 -0.03 -0.00 11 6 0.09 -0.05 -0.01 0.23 0.05 0.05 -0.02 -0.16 -0.00 12 1 0.12 -0.04 0.03 0.25 0.06 0.04 -0.01 -0.16 0.04 13 1 0.09 -0.03 0.02 0.25 0.08 0.17 -0.04 -0.17 -0.10 14 1 0.12 -0.08 -0.05 0.31 0.07 -0.03 -0.07 -0.21 0.04 15 6 0.02 -0.05 -0.08 0.05 -0.08 -0.15 0.10 -0.05 0.13 16 1 -0.01 -0.06 -0.08 -0.05 -0.15 -0.17 0.13 0.06 0.12 17 1 0.03 -0.04 -0.09 0.10 -0.06 -0.21 0.08 -0.06 0.22 18 1 0.02 -0.04 -0.08 0.09 -0.06 -0.19 0.09 -0.10 0.11 19 1 0.01 -0.04 -0.08 -0.04 0.01 0.12 0.00 -0.00 -0.03 20 8 -0.00 0.02 0.07 -0.07 0.08 0.03 -0.07 0.23 -0.13 21 6 0.13 0.15 0.08 -0.15 0.02 0.01 -0.09 0.04 -0.08 22 1 0.33 0.16 0.32 -0.24 0.01 -0.09 -0.09 -0.04 -0.21 23 6 -0.07 0.00 0.01 -0.09 0.07 0.02 -0.12 0.04 0.11 24 1 -0.26 0.01 -0.25 -0.02 0.07 0.14 -0.13 0.12 0.29 25 1 0.06 0.12 0.02 -0.17 0.01 0.00 -0.15 -0.16 0.16 26 1 -0.15 -0.25 0.18 -0.04 0.15 -0.07 -0.10 0.14 0.05 27 1 0.21 0.41 -0.09 -0.21 -0.06 0.10 -0.11 -0.06 -0.03 28 35 -0.03 0.01 0.02 0.00 -0.01 -0.05 -0.02 0.03 0.02 7 8 9 A A A Frequencies -- 137.8027 152.4987 183.9661 Red. masses -- 4.9270 4.0198 2.9414 Frc consts -- 0.0551 0.0551 0.0587 IR Inten -- 6.5163 6.2672 16.2274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.07 -0.05 -0.12 0.03 0.01 -0.01 -0.03 2 6 -0.01 -0.01 -0.15 0.03 -0.11 0.09 0.09 0.02 -0.05 3 6 -0.01 -0.06 -0.21 0.05 -0.04 0.11 0.10 0.05 -0.02 4 1 -0.07 -0.21 -0.21 0.10 0.03 0.12 0.02 -0.01 -0.04 5 1 0.07 -0.02 -0.33 0.08 -0.05 0.18 0.18 0.06 -0.05 6 1 -0.02 0.06 -0.18 0.10 -0.12 0.10 0.06 -0.01 -0.04 7 6 -0.07 0.03 -0.02 -0.10 -0.23 0.03 -0.03 -0.06 -0.00 8 1 -0.06 0.14 -0.05 -0.22 -0.48 0.07 -0.04 -0.05 -0.01 9 1 -0.04 -0.04 -0.05 -0.13 -0.06 0.20 -0.00 -0.09 0.03 10 1 -0.13 0.02 0.08 0.02 -0.22 -0.20 -0.07 -0.06 -0.01 11 6 -0.01 -0.12 -0.04 -0.06 -0.11 0.02 0.03 -0.10 -0.00 12 1 -0.00 -0.12 0.05 -0.22 -0.15 -0.03 -0.14 -0.15 0.02 13 1 0.01 -0.14 -0.06 0.04 -0.22 0.08 0.14 -0.24 0.03 14 1 0.01 -0.17 -0.07 -0.01 0.05 0.00 0.09 0.02 -0.05 15 6 -0.06 0.04 -0.05 -0.12 -0.05 -0.04 -0.04 0.08 -0.03 16 1 -0.02 0.05 -0.04 -0.16 -0.05 -0.05 -0.05 0.15 -0.04 17 1 -0.11 0.04 -0.06 -0.17 -0.06 -0.05 -0.10 0.06 0.03 18 1 -0.08 0.08 -0.01 -0.08 0.00 -0.07 -0.01 0.11 -0.05 19 1 0.02 0.02 -0.01 0.12 -0.01 0.03 0.02 0.09 0.09 20 8 -0.13 -0.12 0.14 -0.02 -0.01 -0.04 0.21 0.06 0.12 21 6 -0.21 -0.07 0.08 0.05 0.01 -0.03 -0.01 -0.03 0.07 22 1 -0.37 -0.01 0.01 0.10 0.02 0.06 -0.10 -0.07 -0.12 23 6 -0.06 0.04 0.00 0.02 -0.01 -0.01 0.01 -0.03 -0.05 24 1 0.08 -0.01 0.10 -0.04 -0.02 -0.11 0.12 0.05 0.28 25 1 -0.16 0.06 -0.04 0.10 0.04 0.02 -0.35 -0.19 -0.15 26 1 0.00 0.15 -0.11 -0.04 -0.06 0.08 0.26 0.05 -0.37 27 1 -0.27 -0.17 0.19 0.09 0.07 -0.08 -0.15 -0.09 0.24 28 35 0.11 0.05 0.05 0.03 0.12 -0.03 -0.07 0.00 -0.00 10 11 12 A A A Frequencies -- 232.5676 252.0054 280.6217 Red. masses -- 1.2602 1.1789 1.7231 Frc consts -- 0.0402 0.0441 0.0799 IR Inten -- 1.8133 2.3777 24.2619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.00 -0.02 -0.02 0.03 0.01 0.00 2 6 -0.01 -0.01 0.03 0.00 -0.02 0.00 0.04 0.01 0.01 3 6 0.06 -0.01 -0.03 -0.02 0.04 0.07 -0.02 -0.09 0.01 4 1 0.09 -0.10 -0.01 -0.04 0.13 0.05 -0.07 -0.17 0.00 5 1 0.13 0.01 -0.10 -0.04 0.02 0.16 -0.05 -0.07 -0.08 6 1 -0.03 0.02 0.02 0.04 -0.06 0.02 0.05 0.02 0.01 7 6 -0.02 -0.02 0.02 -0.00 0.02 0.00 0.01 -0.12 -0.03 8 1 0.04 0.09 0.01 0.24 0.49 -0.08 0.12 -0.06 -0.02 9 1 0.00 -0.12 -0.05 0.10 -0.38 -0.29 0.07 -0.30 -0.10 10 1 -0.11 -0.03 0.11 -0.34 -0.01 0.41 -0.18 -0.14 -0.01 11 6 -0.04 0.05 0.01 0.02 -0.07 0.00 0.08 0.05 0.00 12 1 0.39 0.17 0.05 -0.06 -0.09 0.04 0.36 0.13 0.04 13 1 -0.33 0.38 -0.13 0.09 -0.14 0.03 -0.08 0.27 -0.02 14 1 -0.19 -0.34 0.09 0.07 -0.01 -0.03 0.03 -0.18 0.01 15 6 -0.02 -0.07 -0.01 -0.01 -0.01 -0.04 -0.04 0.16 0.02 16 1 0.09 -0.31 0.05 0.03 -0.11 -0.01 -0.12 0.39 -0.03 17 1 -0.04 -0.03 -0.27 -0.05 0.01 -0.15 -0.11 0.11 0.25 18 1 -0.06 0.08 0.13 -0.03 0.08 0.03 0.02 0.10 -0.10 19 1 0.07 0.05 -0.01 -0.01 0.01 0.03 -0.09 -0.09 0.04 20 8 0.03 0.02 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 21 6 0.01 0.00 0.00 0.01 -0.00 -0.01 -0.02 -0.02 0.00 22 1 -0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.04 -0.02 -0.04 23 6 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 24 1 0.02 0.03 0.11 -0.01 -0.02 -0.07 -0.02 -0.08 -0.20 25 1 -0.11 -0.08 -0.03 0.07 0.04 0.01 0.19 0.14 0.04 26 1 0.07 0.02 -0.11 -0.04 -0.02 0.06 -0.13 -0.04 0.17 27 1 -0.02 -0.00 0.03 0.01 -0.00 -0.02 -0.03 -0.04 0.01 28 35 0.00 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.00 13 14 15 A A A Frequencies -- 295.1494 301.2558 328.5399 Red. masses -- 1.4553 1.2275 1.3798 Frc consts -- 0.0747 0.0656 0.0878 IR Inten -- 1.3132 24.3591 26.0271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.04 0.00 -0.01 -0.02 0.02 0.02 -0.02 2 6 -0.02 0.00 0.02 -0.00 -0.02 0.00 -0.01 0.01 -0.02 3 6 -0.01 -0.09 -0.06 -0.05 0.00 0.05 -0.07 0.01 0.04 4 1 0.02 -0.16 -0.04 -0.03 0.09 0.04 -0.10 0.07 0.02 5 1 -0.04 -0.07 -0.15 -0.10 -0.02 0.13 -0.13 -0.01 0.10 6 1 -0.05 0.06 -0.00 0.02 -0.05 0.02 0.02 -0.01 -0.01 7 6 0.01 -0.08 -0.01 -0.01 0.02 -0.00 0.03 0.00 -0.03 8 1 0.15 0.01 -0.01 -0.01 0.07 -0.02 -0.05 -0.19 0.01 9 1 0.06 -0.23 -0.12 -0.00 -0.01 -0.02 -0.02 0.15 0.07 10 1 -0.14 -0.09 0.03 -0.02 0.01 0.05 0.15 0.01 -0.20 11 6 0.02 0.11 0.03 0.01 -0.03 -0.02 0.06 -0.08 0.02 12 1 -0.25 0.04 -0.12 0.18 0.01 0.04 0.16 -0.06 0.15 13 1 0.21 -0.06 0.22 -0.10 0.09 -0.09 0.02 -0.05 -0.03 14 1 0.14 0.45 -0.03 -0.05 -0.21 0.00 0.06 -0.24 -0.02 15 6 -0.01 0.02 0.04 -0.01 0.02 -0.02 -0.02 0.09 0.01 16 1 0.10 -0.12 0.08 -0.16 0.27 -0.09 0.25 -0.23 0.12 17 1 -0.07 0.03 -0.13 0.06 -0.01 0.27 -0.24 0.12 -0.40 18 1 -0.05 0.13 0.16 0.06 -0.15 -0.20 -0.10 0.41 0.30 19 1 -0.02 -0.07 -0.06 0.01 -0.05 -0.01 -0.09 -0.03 -0.00 20 8 -0.04 -0.02 -0.01 -0.06 -0.04 -0.01 -0.02 -0.01 -0.02 21 6 0.03 0.03 0.00 0.06 0.04 0.00 0.02 0.01 -0.00 22 1 0.08 0.04 0.07 0.13 0.06 0.13 0.06 0.01 0.03 23 6 -0.00 0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 0.00 24 1 0.02 0.11 0.27 0.03 0.15 0.36 0.00 0.03 0.07 25 1 -0.24 -0.19 -0.04 -0.33 -0.26 -0.07 -0.05 -0.06 -0.01 26 1 0.16 0.05 -0.21 0.24 0.06 -0.31 0.05 0.00 -0.05 27 1 0.07 0.07 -0.06 0.12 0.13 -0.09 0.05 0.03 -0.05 28 35 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 373.4181 384.6933 416.2748 Red. masses -- 2.4143 2.1761 2.3662 Frc consts -- 0.1983 0.1897 0.2416 IR Inten -- 3.7532 1.3678 2.2544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 -0.02 -0.06 0.02 0.08 0.02 0.11 0.06 2 6 -0.11 -0.02 -0.03 -0.04 0.01 0.10 0.01 0.17 -0.03 3 6 0.03 0.17 -0.04 0.04 -0.04 0.00 -0.08 0.09 -0.05 4 1 0.10 0.25 -0.03 0.09 -0.21 0.04 -0.13 0.05 -0.06 5 1 0.12 0.15 0.09 0.11 0.00 -0.16 -0.15 0.09 -0.10 6 1 -0.13 -0.04 -0.02 -0.04 0.06 0.08 -0.01 0.23 -0.05 7 6 -0.02 -0.05 -0.12 0.13 0.07 -0.11 -0.00 -0.15 -0.01 8 1 0.11 -0.11 -0.06 0.37 0.01 -0.03 0.11 -0.27 0.06 9 1 -0.05 -0.05 -0.22 0.02 0.19 -0.34 0.09 -0.34 0.01 10 1 -0.03 -0.05 -0.20 0.26 0.08 -0.18 -0.24 -0.17 -0.19 11 6 0.16 0.00 0.05 -0.01 -0.03 0.12 -0.05 -0.06 0.10 12 1 0.31 0.04 0.11 -0.03 -0.04 0.23 -0.08 -0.08 0.28 13 1 0.16 0.11 0.28 0.03 -0.08 0.14 -0.05 -0.15 -0.08 14 1 0.32 -0.07 -0.15 0.05 -0.08 0.05 -0.10 -0.19 0.13 15 6 -0.04 -0.09 0.14 -0.11 0.00 -0.13 0.12 -0.06 -0.05 16 1 0.04 0.05 0.14 -0.37 -0.01 -0.19 -0.04 -0.15 -0.08 17 1 0.02 -0.10 0.29 -0.09 0.01 -0.12 0.34 -0.03 -0.07 18 1 -0.11 -0.21 0.16 0.02 0.02 -0.31 0.12 -0.21 -0.14 19 1 0.06 0.19 -0.08 0.03 0.04 0.01 -0.10 -0.00 -0.01 20 8 -0.00 -0.01 0.01 -0.01 0.01 0.01 -0.00 -0.02 -0.01 21 6 -0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 22 1 -0.02 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.01 0.00 23 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 24 1 -0.00 -0.00 -0.00 0.02 -0.02 -0.03 -0.01 0.02 0.03 25 1 0.00 0.01 0.00 -0.01 0.02 -0.03 0.00 -0.02 0.02 26 1 -0.01 0.01 0.01 0.02 -0.02 -0.02 -0.01 0.02 0.01 27 1 -0.02 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 -0.02 28 35 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 433.7483 496.2764 537.6294 Red. masses -- 2.9153 2.3796 2.6775 Frc consts -- 0.3232 0.3453 0.4560 IR Inten -- 57.1144 80.0730 50.6213 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.10 0.06 -0.06 -0.05 -0.10 0.06 2 6 -0.00 0.00 -0.01 0.15 0.11 0.07 0.21 0.04 -0.20 3 6 -0.05 -0.00 -0.01 -0.01 -0.10 0.09 -0.10 0.01 -0.01 4 1 -0.08 -0.03 -0.01 -0.17 -0.48 0.09 -0.37 0.24 -0.12 5 1 0.01 0.01 -0.03 0.03 -0.03 -0.29 -0.22 -0.04 0.18 6 1 0.01 0.02 -0.02 0.28 0.11 0.08 0.30 0.16 -0.22 7 6 -0.01 -0.01 0.01 -0.14 0.07 -0.11 0.06 0.00 0.03 8 1 -0.01 -0.01 0.00 -0.16 0.08 -0.12 0.14 0.02 0.04 9 1 0.00 -0.03 0.02 -0.14 0.08 -0.10 -0.01 0.10 -0.10 10 1 -0.03 -0.01 0.00 -0.12 0.08 -0.10 0.20 0.01 0.06 11 6 0.00 0.00 -0.00 0.03 -0.02 -0.02 -0.01 0.06 0.06 12 1 -0.00 0.00 -0.01 0.04 -0.03 0.14 0.10 0.10 -0.17 13 1 0.00 0.00 -0.00 0.10 -0.07 0.06 -0.08 0.21 0.19 14 1 0.00 0.01 -0.00 0.17 -0.10 -0.18 -0.02 0.15 0.09 15 6 0.02 -0.02 0.02 -0.00 -0.07 0.05 -0.13 -0.09 0.02 16 1 0.03 -0.01 0.02 0.11 -0.10 0.08 -0.20 -0.12 0.00 17 1 0.04 -0.02 0.03 0.16 -0.05 0.05 -0.16 -0.09 -0.02 18 1 0.01 -0.04 0.02 -0.12 -0.21 0.13 -0.08 -0.05 -0.03 19 1 -0.02 0.07 0.03 0.05 -0.10 0.22 -0.02 -0.13 0.10 20 8 -0.16 0.21 -0.00 0.01 0.01 -0.02 0.02 0.01 -0.00 21 6 0.04 -0.09 0.16 0.02 0.00 -0.02 0.01 0.00 -0.01 22 1 0.08 -0.14 0.12 0.03 0.01 0.00 0.01 0.00 -0.02 23 6 0.12 -0.12 -0.11 0.01 -0.00 0.00 0.00 -0.00 0.00 24 1 0.29 -0.32 -0.31 -0.01 0.01 0.02 -0.01 0.01 0.01 25 1 -0.13 0.27 -0.32 0.01 -0.03 0.01 0.02 -0.02 0.01 26 1 0.31 -0.31 -0.29 -0.00 0.01 0.01 -0.01 0.01 0.01 27 1 0.10 -0.14 0.11 0.02 0.03 -0.03 -0.00 0.01 -0.01 28 35 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 611.1870 724.5014 800.4737 Red. masses -- 1.2709 2.9287 1.0972 Frc consts -- 0.2797 0.9057 0.4142 IR Inten -- 6.4809 18.8058 1.6972 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 2 6 -0.03 -0.01 -0.01 0.03 -0.20 -0.13 -0.00 0.00 0.00 3 6 -0.04 0.09 0.04 0.04 -0.03 0.04 0.01 -0.00 -0.00 4 1 -0.36 -0.41 0.01 -0.23 0.02 -0.04 0.01 0.01 -0.01 5 1 0.52 0.22 -0.32 0.45 -0.02 0.23 -0.02 -0.01 0.01 6 1 0.14 0.05 -0.01 0.17 -0.14 -0.14 -0.02 -0.00 -0.00 7 6 0.05 -0.02 0.05 -0.12 0.04 -0.11 0.00 -0.00 0.00 8 1 0.03 -0.01 0.03 -0.09 0.01 -0.09 0.00 -0.00 0.00 9 1 0.05 -0.01 0.06 -0.12 0.03 -0.13 0.00 -0.00 0.00 10 1 0.06 -0.02 0.07 -0.16 0.04 -0.18 -0.00 -0.00 -0.00 11 6 0.01 -0.00 -0.04 -0.06 0.06 0.22 0.00 -0.00 -0.00 12 1 -0.01 -0.00 -0.11 -0.05 0.07 0.19 0.00 -0.00 0.00 13 1 -0.00 0.01 -0.03 -0.08 0.10 0.25 0.00 -0.00 -0.01 14 1 -0.01 0.04 -0.01 -0.08 0.08 0.24 0.00 -0.00 -0.00 15 6 -0.01 -0.00 0.00 0.14 0.09 -0.04 -0.00 -0.00 0.00 16 1 -0.01 0.04 -0.00 0.14 0.04 -0.04 -0.00 -0.00 0.00 17 1 -0.08 -0.02 0.02 0.21 0.10 -0.08 -0.00 -0.00 -0.00 18 1 0.02 0.04 -0.01 0.14 0.06 -0.04 -0.00 -0.00 0.00 19 1 -0.16 0.34 0.18 -0.07 0.16 0.09 0.00 -0.02 0.01 20 8 -0.02 -0.03 -0.02 -0.02 -0.02 -0.01 0.02 0.01 0.00 21 6 0.01 0.01 -0.02 -0.00 0.00 0.00 -0.05 -0.04 -0.01 22 1 0.05 0.01 0.04 0.03 0.00 0.03 0.37 -0.18 0.24 23 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.03 -0.01 24 1 -0.00 0.01 0.02 0.01 -0.01 0.01 0.42 -0.26 0.12 25 1 0.02 -0.03 0.01 0.01 -0.00 0.00 0.14 0.12 0.03 26 1 0.00 0.01 0.00 0.00 0.01 -0.00 -0.12 0.48 -0.06 27 1 0.04 0.05 -0.07 0.02 0.03 -0.04 -0.04 0.44 -0.17 28 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 26 27 A A A Frequencies -- 859.5482 873.4711 909.9018 Red. masses -- 1.9895 2.1934 1.8110 Frc consts -- 0.8660 0.9860 0.8834 IR Inten -- 1139.8745 28.8239 1269.2006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.01 0.04 0.20 -0.00 0.03 0.02 -0.02 2 6 0.03 0.03 -0.03 -0.01 -0.10 -0.07 -0.01 -0.05 0.01 3 6 0.12 0.01 0.03 0.04 -0.05 0.03 -0.11 -0.01 -0.02 4 1 0.19 0.03 0.05 -0.10 0.06 -0.03 -0.28 -0.06 -0.06 5 1 0.13 0.00 0.07 0.25 -0.07 0.24 -0.07 0.00 -0.06 6 1 0.31 0.16 -0.04 0.08 -0.01 -0.10 -0.37 -0.24 0.03 7 6 0.01 0.00 0.01 0.06 0.04 0.05 0.00 0.01 -0.01 8 1 0.02 -0.02 0.02 0.12 -0.19 0.14 -0.01 -0.01 -0.00 9 1 0.03 -0.02 0.03 0.19 -0.20 0.15 0.03 -0.03 0.03 10 1 -0.02 -0.00 -0.01 -0.25 0.02 -0.24 -0.05 0.01 -0.04 11 6 0.01 -0.00 -0.02 0.03 0.05 -0.06 0.00 0.02 0.02 12 1 0.00 -0.00 0.01 -0.11 -0.00 0.25 -0.04 0.00 0.06 13 1 0.01 -0.01 -0.03 0.10 -0.16 -0.30 0.01 -0.03 -0.06 14 1 0.01 -0.02 -0.03 -0.00 -0.12 -0.06 -0.03 -0.01 0.06 15 6 -0.02 -0.01 0.01 -0.15 -0.04 0.05 -0.03 -0.01 0.00 16 1 -0.04 -0.04 0.01 -0.20 -0.19 0.06 -0.00 -0.00 0.01 17 1 -0.02 -0.00 -0.02 0.17 0.02 -0.03 0.03 -0.00 0.02 18 1 -0.01 -0.00 0.00 -0.19 -0.20 0.02 -0.05 -0.04 0.01 19 1 -0.44 -0.07 -0.23 0.03 0.05 0.07 0.48 0.07 0.25 20 8 -0.01 -0.07 -0.12 -0.01 0.01 0.01 0.06 0.02 0.00 21 6 0.01 -0.05 0.13 -0.01 0.02 -0.02 0.10 -0.12 -0.03 22 1 0.12 -0.14 -0.00 -0.03 0.05 0.01 0.11 -0.14 -0.02 23 6 -0.10 0.11 0.07 0.03 -0.03 -0.01 -0.09 0.11 0.04 24 1 0.03 -0.05 -0.11 -0.01 0.01 0.03 -0.04 0.02 -0.10 25 1 -0.34 0.47 -0.14 0.08 -0.12 0.03 -0.27 0.38 -0.11 26 1 0.07 -0.03 -0.10 -0.01 -0.01 0.02 0.02 0.03 -0.08 27 1 0.15 -0.15 -0.07 -0.03 0.03 0.00 0.10 -0.14 0.03 28 35 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 28 29 30 A A A Frequencies -- 940.5210 954.3458 984.6069 Red. masses -- 1.7984 1.6971 1.4381 Frc consts -- 0.9373 0.9107 0.8214 IR Inten -- 59.1437 5.0105 275.7667 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.02 -0.04 -0.05 0.01 -0.13 -0.02 -0.00 -0.01 2 6 0.01 0.04 0.02 0.00 -0.00 -0.01 -0.01 0.02 -0.02 3 6 -0.00 0.02 -0.00 0.02 0.01 0.01 0.14 0.03 0.03 4 1 0.10 -0.03 0.03 0.01 -0.04 0.01 -0.41 -0.11 -0.10 5 1 -0.03 0.04 -0.10 -0.06 0.00 -0.03 -0.23 -0.02 0.02 6 1 -0.04 -0.08 0.05 0.03 -0.08 0.01 -0.34 -0.04 -0.04 7 6 -0.02 0.04 -0.10 0.12 -0.06 0.02 -0.02 -0.02 0.05 8 1 -0.31 0.06 -0.18 -0.24 0.12 -0.12 0.25 -0.04 0.13 9 1 0.12 -0.09 0.20 0.17 -0.00 0.31 -0.13 0.07 -0.22 10 1 -0.19 0.03 -0.03 0.17 -0.06 0.31 0.11 -0.01 -0.04 11 6 0.05 0.04 0.10 -0.10 0.07 0.07 0.04 0.02 0.01 12 1 -0.14 -0.01 0.04 -0.03 0.07 0.50 -0.10 -0.02 0.02 13 1 -0.02 -0.06 -0.27 0.05 -0.05 0.24 0.01 -0.07 -0.23 14 1 -0.23 0.06 0.42 0.16 -0.17 -0.27 -0.12 -0.01 0.18 15 6 -0.07 -0.11 0.01 -0.02 -0.01 -0.05 -0.00 -0.00 -0.06 16 1 0.01 0.15 -0.01 0.25 0.13 -0.01 0.31 0.15 -0.00 17 1 -0.46 -0.19 0.14 -0.02 -0.03 0.10 -0.06 -0.04 0.13 18 1 -0.00 0.13 0.04 -0.17 -0.08 0.12 -0.17 -0.06 0.15 19 1 -0.13 0.01 -0.08 0.01 -0.05 0.01 0.04 -0.19 0.26 20 8 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.02 -0.02 -0.04 21 6 -0.02 0.02 0.01 -0.01 0.00 0.00 -0.03 0.03 0.03 22 1 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.02 0.05 0.05 23 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 24 1 0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.02 -0.01 25 1 0.03 -0.03 0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 26 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.04 -0.07 0.00 27 1 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.01 0.02 -0.04 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 -- 989.7209 1024.8201 1039.4600 Red. masses -- 1.3088 1.3019 1.2878 Frc consts -- 0.7554 0.8056 0.8198 IR Inten -- 151.8783 51.3704 5.4531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.02 -0.02 0.03 0.02 -0.01 0.06 2 6 0.00 -0.02 0.01 -0.08 -0.03 0.00 0.01 0.02 0.03 3 6 -0.10 -0.03 -0.02 0.05 0.01 -0.00 -0.00 -0.04 -0.03 4 1 0.31 0.10 0.08 -0.16 -0.01 -0.06 -0.20 0.18 -0.11 5 1 0.18 0.01 -0.00 -0.20 -0.04 0.08 0.24 -0.06 0.24 6 1 0.34 0.10 0.01 0.47 0.45 -0.09 -0.25 0.23 -0.07 7 6 -0.03 -0.03 0.05 0.00 0.03 -0.00 -0.04 -0.07 -0.05 8 1 0.23 0.01 0.10 0.00 -0.07 0.03 -0.15 0.22 -0.17 9 1 -0.17 0.12 -0.25 0.06 -0.08 0.04 -0.17 0.21 -0.08 10 1 0.19 -0.01 0.02 -0.14 0.02 -0.10 0.26 -0.04 0.28 11 6 0.04 0.04 0.01 -0.01 0.02 -0.03 0.02 0.06 -0.05 12 1 -0.13 -0.01 0.11 -0.04 0.01 0.15 -0.09 0.01 0.30 13 1 0.03 -0.10 -0.28 0.05 -0.07 -0.04 0.11 -0.17 -0.23 14 1 -0.12 -0.04 0.18 0.04 -0.09 -0.11 0.02 -0.16 -0.10 15 6 -0.01 -0.00 -0.06 0.06 -0.04 -0.01 0.01 -0.01 0.04 16 1 0.36 0.16 0.01 0.03 0.17 -0.05 -0.18 -0.06 0.00 17 1 0.04 -0.03 0.15 -0.35 -0.11 0.05 -0.05 -0.00 -0.05 18 1 -0.22 -0.10 0.17 0.17 0.22 -0.02 0.14 0.08 -0.08 19 1 -0.02 0.13 -0.20 0.28 -0.09 0.10 -0.09 0.11 0.04 20 8 0.01 0.01 0.03 -0.01 0.02 0.03 0.00 -0.01 -0.01 21 6 0.02 -0.02 -0.02 0.03 -0.04 -0.03 -0.00 0.00 0.00 22 1 0.02 -0.04 -0.04 0.02 -0.02 0.02 0.00 0.00 0.00 23 6 -0.01 0.01 -0.01 -0.01 0.02 -0.02 0.00 -0.00 0.00 24 1 -0.00 0.01 0.01 -0.04 0.05 0.00 -0.00 -0.00 -0.00 25 1 0.01 0.01 0.00 0.01 -0.02 0.01 -0.01 0.00 -0.00 26 1 -0.03 0.05 -0.00 -0.04 0.04 0.01 0.01 -0.02 -0.00 27 1 -0.00 -0.02 0.03 0.03 -0.03 0.00 0.01 0.00 -0.01 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 -- 1066.9988 1087.2659 1112.0585 Red. masses -- 1.3915 1.8807 1.3294 Frc consts -- 0.9334 1.3099 0.9686 IR Inten -- 73.8874 127.4481 38.6643 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.01 0.01 -0.01 0.01 -0.00 0.01 0.01 2 6 -0.07 -0.03 -0.00 -0.02 -0.05 0.01 -0.04 0.06 0.04 3 6 0.05 0.05 0.00 -0.05 0.03 -0.03 0.01 -0.08 -0.01 4 1 -0.08 -0.12 -0.01 0.02 -0.03 0.00 -0.15 0.18 -0.09 5 1 -0.28 0.02 -0.09 -0.15 0.03 -0.11 0.32 -0.11 0.33 6 1 0.38 0.16 -0.01 0.28 0.02 0.03 -0.09 0.44 -0.08 7 6 0.01 -0.06 -0.05 -0.01 -0.00 -0.00 0.04 0.01 -0.03 8 1 -0.20 0.18 -0.17 -0.01 0.01 -0.01 -0.15 0.01 -0.08 9 1 -0.06 0.13 0.04 -0.02 0.01 -0.02 0.12 -0.06 0.17 10 1 0.18 -0.04 0.24 0.00 -0.00 0.01 -0.07 0.00 0.03 11 6 0.05 -0.01 0.03 0.01 0.02 -0.01 0.00 -0.08 0.02 12 1 -0.03 -0.03 -0.13 -0.03 0.00 0.08 0.11 -0.03 -0.30 13 1 -0.03 0.03 -0.11 0.03 -0.04 -0.06 -0.10 0.13 0.15 14 1 -0.11 0.08 0.23 -0.01 -0.04 -0.00 -0.01 0.14 0.08 15 6 -0.06 0.06 0.03 0.00 0.01 0.01 -0.03 0.01 -0.06 16 1 -0.10 -0.22 0.05 -0.07 -0.03 0.00 0.27 0.08 0.00 17 1 0.40 0.15 -0.10 0.04 0.02 -0.03 0.09 -0.00 0.11 18 1 -0.13 -0.22 -0.03 0.04 0.01 -0.03 -0.21 -0.12 0.13 19 1 0.13 -0.12 0.05 0.27 -0.02 0.04 0.05 0.10 0.08 20 8 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.00 -0.00 0.01 21 6 0.02 -0.03 -0.01 -0.09 0.15 -0.06 -0.01 0.01 -0.04 22 1 0.01 -0.01 0.03 -0.08 0.12 -0.09 0.01 0.01 -0.02 23 6 -0.01 0.02 -0.02 0.03 -0.08 0.15 0.00 -0.01 0.03 24 1 -0.05 0.06 0.02 0.26 -0.37 -0.16 0.03 -0.06 -0.04 25 1 0.03 -0.05 0.01 -0.24 0.36 -0.10 -0.06 0.08 -0.02 26 1 -0.05 0.04 0.02 0.33 -0.29 -0.15 0.07 -0.07 -0.03 27 1 0.02 -0.02 0.00 -0.11 0.13 -0.03 0.01 0.01 -0.04 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 -- 1189.2207 1192.4866 1219.8831 Red. masses -- 1.6417 2.8372 2.3207 Frc consts -- 1.3679 2.3771 2.0348 IR Inten -- 5.1614 175.3203 1.9036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 -0.05 0.07 0.25 0.13 -0.04 2 6 -0.00 0.01 -0.01 0.03 -0.08 0.13 -0.02 -0.02 0.04 3 6 -0.01 -0.00 -0.00 -0.08 0.02 -0.11 0.01 0.01 -0.04 4 1 0.13 0.01 0.04 -0.24 0.21 -0.19 -0.17 0.03 -0.09 5 1 0.03 0.00 -0.00 -0.01 0.02 -0.03 -0.06 -0.01 0.03 6 1 0.02 -0.03 0.00 0.21 0.02 0.13 0.18 -0.03 0.07 7 6 -0.00 -0.00 0.01 0.01 0.05 -0.02 -0.10 -0.05 0.04 8 1 0.02 0.00 0.01 -0.08 -0.05 -0.02 0.23 0.12 0.06 9 1 -0.02 0.01 -0.02 0.08 -0.07 0.07 -0.27 0.18 -0.32 10 1 0.02 -0.00 0.00 -0.16 0.03 -0.07 0.22 -0.01 -0.05 11 6 -0.00 0.00 0.00 -0.01 0.01 -0.03 -0.11 -0.06 0.00 12 1 0.00 0.00 0.00 0.01 0.00 0.06 0.25 0.05 -0.02 13 1 -0.00 0.00 0.01 0.03 -0.03 0.01 -0.06 0.12 0.46 14 1 -0.00 0.00 0.00 0.03 -0.04 -0.07 0.18 0.11 -0.27 15 6 0.00 -0.00 0.01 -0.02 0.02 -0.04 -0.05 -0.07 -0.00 16 1 -0.03 -0.00 -0.00 0.17 0.02 0.01 0.02 0.06 -0.00 17 1 -0.02 -0.00 -0.01 0.17 0.03 0.08 -0.17 -0.10 0.08 18 1 0.02 0.01 -0.01 -0.12 -0.06 0.05 -0.04 0.04 0.05 19 1 -0.02 -0.01 0.05 0.22 0.06 0.07 -0.02 0.04 0.01 20 8 0.05 0.03 0.01 0.08 -0.02 -0.18 -0.00 -0.00 -0.00 21 6 -0.15 -0.11 -0.04 -0.06 0.00 0.22 0.00 0.00 0.00 22 1 0.11 0.04 0.53 -0.15 0.16 0.33 -0.00 0.00 -0.01 23 6 0.09 0.07 0.02 0.02 0.01 -0.06 -0.00 -0.00 -0.00 24 1 -0.28 0.23 -0.12 -0.10 0.16 0.11 0.01 -0.00 0.00 25 1 -0.17 -0.12 -0.04 0.12 -0.19 0.05 0.00 0.00 0.00 26 1 0.14 -0.36 0.08 -0.13 0.06 0.12 -0.00 0.01 -0.00 27 1 0.15 0.18 -0.46 -0.18 0.16 0.28 0.00 -0.01 0.00 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 -- 1233.5413 1260.2510 1299.0314 Red. masses -- 1.7296 2.0848 2.6032 Frc consts -- 1.5506 1.9508 2.5882 IR Inten -- 415.9085 6.7479 10.0496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.06 0.13 -0.09 0.19 -0.11 0.23 0.21 2 6 -0.08 0.05 -0.12 -0.00 -0.02 -0.10 0.04 -0.09 -0.04 3 6 -0.04 -0.04 0.09 -0.01 0.04 0.09 -0.01 0.03 -0.01 4 1 0.38 -0.15 0.23 0.34 -0.22 0.22 -0.01 -0.06 0.00 5 1 0.21 -0.02 0.06 -0.10 0.08 -0.18 -0.13 0.03 -0.10 6 1 -0.12 0.19 -0.18 -0.31 0.24 -0.22 0.10 -0.40 0.07 7 6 -0.00 -0.05 0.02 -0.02 0.03 -0.04 0.04 -0.07 -0.07 8 1 0.04 0.07 -0.01 -0.14 0.02 -0.08 -0.19 0.18 -0.19 9 1 -0.07 0.08 -0.04 -0.01 0.00 -0.03 -0.02 0.20 0.19 10 1 0.15 -0.03 0.09 -0.15 0.02 -0.09 0.04 -0.06 0.28 11 6 0.01 -0.02 0.02 -0.05 0.03 -0.05 0.03 -0.06 -0.03 12 1 0.01 -0.01 -0.11 0.08 0.05 0.14 0.07 -0.04 -0.31 13 1 -0.05 0.06 0.01 0.10 -0.11 0.08 -0.08 0.06 -0.12 14 1 -0.02 0.07 0.08 0.12 -0.12 -0.27 0.06 0.10 -0.04 15 6 0.03 -0.03 0.03 -0.05 0.02 -0.07 0.03 -0.06 -0.06 16 1 -0.14 0.04 -0.02 0.28 -0.01 0.02 0.17 0.26 -0.06 17 1 -0.17 -0.04 -0.06 0.18 0.02 0.16 -0.20 -0.11 0.15 18 1 0.11 0.09 -0.04 -0.22 -0.12 0.10 -0.02 0.20 0.15 19 1 0.47 -0.12 0.19 0.05 -0.11 -0.02 -0.01 -0.01 -0.06 20 8 0.03 -0.01 -0.08 -0.00 0.00 0.01 -0.00 0.00 0.01 21 6 0.00 0.01 0.08 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 22 1 -0.13 0.13 0.16 0.00 -0.00 -0.00 0.03 -0.04 -0.02 23 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 24 1 -0.00 0.02 0.04 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 25 1 0.03 -0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 26 1 -0.04 0.05 0.02 0.01 -0.01 -0.00 0.00 -0.01 0.00 27 1 -0.16 0.10 0.24 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 43 44 45 A A A Frequencies -- 1315.3275 1403.2260 1405.4673 Red. masses -- 1.0892 1.3866 1.2515 Frc consts -- 1.1102 1.6086 1.4565 IR Inten -- 0.7353 2.8161 1.4118 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.03 0.05 -0.05 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 0.07 -0.12 0.04 -0.00 0.00 -0.00 3 6 0.01 -0.00 0.01 -0.01 0.02 0.04 0.01 -0.00 0.00 4 1 -0.02 -0.01 -0.00 0.01 0.05 0.03 -0.01 -0.02 0.00 5 1 -0.03 -0.01 0.00 -0.24 0.07 -0.29 -0.05 -0.01 0.02 6 1 -0.01 0.02 -0.01 -0.32 0.54 -0.21 0.00 -0.02 0.00 7 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 0.00 -0.00 0.00 0.07 0.02 0.01 0.00 -0.00 0.00 9 1 -0.00 -0.00 -0.00 0.02 -0.02 0.06 0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 0.07 0.00 0.01 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.03 -0.03 -0.04 -0.00 0.00 0.00 12 1 -0.00 -0.00 0.00 -0.06 -0.05 0.20 0.00 0.00 -0.02 13 1 -0.00 0.00 0.00 -0.05 0.18 0.19 0.00 -0.01 -0.01 14 1 -0.00 0.00 0.00 -0.14 0.15 0.19 0.01 -0.01 -0.01 15 6 -0.00 -0.00 0.00 -0.02 -0.03 0.02 -0.00 -0.00 -0.00 16 1 -0.00 -0.00 0.00 0.04 0.16 -0.00 0.01 0.00 0.00 17 1 0.01 0.00 0.00 0.11 0.01 -0.10 0.01 0.00 0.00 18 1 0.00 0.00 -0.00 0.10 0.14 -0.05 0.01 0.01 -0.01 19 1 0.00 0.03 -0.02 -0.07 0.19 -0.19 -0.05 0.08 -0.04 20 8 -0.03 -0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 21 6 -0.01 -0.01 -0.00 -0.02 0.01 0.01 0.01 -0.00 -0.02 22 1 0.36 -0.43 -0.33 0.03 -0.02 0.00 -0.07 0.09 0.04 23 6 0.06 0.05 0.01 0.00 -0.00 -0.01 0.09 -0.12 0.02 24 1 -0.16 0.15 -0.06 -0.01 0.01 0.02 -0.46 0.27 0.05 25 1 -0.06 -0.05 -0.01 0.00 -0.00 -0.01 -0.29 0.45 -0.28 26 1 0.08 -0.20 0.05 -0.01 0.00 0.01 -0.17 0.50 0.12 27 1 -0.41 0.43 0.33 0.04 -0.05 -0.04 -0.07 0.08 0.03 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 -- 1418.7017 1423.9294 1435.1624 Red. masses -- 1.2510 1.2267 1.2610 Frc consts -- 1.4835 1.4654 1.5302 IR Inten -- 8.9415 11.8682 31.6880 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.04 0.01 -0.01 0.02 -0.01 0.00 0.00 2 6 -0.02 0.03 -0.02 -0.02 0.03 -0.02 0.01 0.01 -0.01 3 6 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.03 -0.01 0.01 4 1 0.01 0.02 -0.01 -0.01 -0.09 0.01 -0.06 -0.06 -0.00 5 1 0.12 0.01 0.02 -0.08 -0.04 0.10 -0.14 -0.04 0.04 6 1 0.08 -0.17 0.06 0.04 -0.09 0.02 -0.01 -0.03 0.00 7 6 -0.03 0.01 -0.04 -0.08 0.03 -0.07 0.02 -0.01 0.02 8 1 0.16 -0.11 0.05 0.37 -0.20 0.13 -0.10 0.05 -0.04 9 1 0.07 -0.08 0.18 0.16 -0.23 0.35 -0.04 0.06 -0.09 10 1 0.13 0.02 0.18 0.34 0.05 0.31 -0.09 -0.01 -0.08 11 6 0.03 -0.02 -0.11 -0.01 0.01 0.01 0.01 -0.00 -0.02 12 1 -0.12 -0.07 0.44 0.04 0.03 -0.08 -0.04 -0.02 0.08 13 1 0.02 0.23 0.40 0.03 -0.08 -0.06 -0.00 0.05 0.07 14 1 -0.28 0.11 0.29 0.04 -0.04 -0.06 -0.05 0.01 0.05 15 6 0.03 0.03 -0.02 -0.05 -0.04 0.01 0.01 0.01 -0.01 16 1 -0.10 -0.17 -0.02 0.21 0.19 0.03 -0.02 -0.06 -0.00 17 1 -0.17 -0.03 0.14 0.27 0.04 -0.10 -0.04 -0.01 0.06 18 1 -0.13 -0.13 0.11 0.16 0.21 -0.13 -0.03 -0.03 0.03 19 1 0.03 -0.16 0.09 -0.02 0.16 -0.03 -0.19 0.25 -0.19 20 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 21 6 0.00 0.00 -0.00 0.02 -0.02 -0.01 0.08 -0.10 -0.04 22 1 0.01 -0.01 -0.02 -0.08 0.08 0.06 -0.44 0.38 0.17 23 6 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.04 24 1 -0.02 0.01 -0.00 0.03 -0.03 -0.02 0.07 -0.10 -0.10 25 1 -0.02 0.02 -0.01 0.02 -0.02 0.02 0.01 -0.02 0.06 26 1 -0.01 0.02 0.01 0.03 -0.03 -0.03 0.11 -0.07 -0.10 27 1 0.00 -0.00 -0.00 -0.06 0.08 0.05 -0.27 0.46 0.15 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 -- 1456.0887 1469.8366 1504.8545 Red. masses -- 1.2490 1.0803 1.0682 Frc consts -- 1.5602 1.3751 1.4252 IR Inten -- 22.5017 107.1029 6.0975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 2 6 -0.03 0.06 -0.03 -0.00 0.01 -0.02 -0.01 0.01 -0.01 3 6 0.01 -0.02 -0.01 0.01 -0.03 0.00 0.01 -0.03 0.02 4 1 0.02 -0.11 0.01 0.02 -0.25 0.05 -0.02 0.17 -0.01 5 1 -0.02 -0.07 0.19 -0.32 -0.11 0.23 -0.04 0.01 -0.17 6 1 0.11 -0.22 0.08 0.01 -0.01 -0.02 0.02 -0.02 0.00 7 6 0.04 -0.02 0.03 -0.01 0.00 0.00 0.02 0.01 -0.02 8 1 -0.22 0.08 -0.07 -0.00 0.01 -0.00 -0.00 -0.30 0.08 9 1 -0.09 0.14 -0.20 0.02 -0.05 -0.00 -0.08 0.18 -0.09 10 1 -0.20 -0.03 -0.14 0.06 0.01 -0.01 -0.24 -0.02 0.31 11 6 0.02 -0.00 -0.06 0.00 0.01 0.01 -0.03 -0.01 -0.01 12 1 -0.09 -0.04 0.21 -0.06 -0.01 -0.05 0.34 0.09 0.12 13 1 0.03 0.11 0.23 0.00 0.01 0.02 0.08 -0.19 -0.08 14 1 -0.17 0.01 0.16 -0.00 -0.07 -0.01 -0.03 0.25 0.07 15 6 -0.06 -0.05 0.02 0.03 0.02 -0.03 0.01 0.00 0.01 16 1 0.24 0.30 0.04 -0.16 -0.26 -0.02 -0.03 0.08 -0.01 17 1 0.35 0.05 -0.17 -0.05 -0.05 0.28 -0.06 0.01 -0.13 18 1 0.19 0.27 -0.16 -0.08 0.04 0.13 -0.05 -0.12 0.01 19 1 0.05 0.15 0.08 0.06 0.63 -0.09 -0.02 0.13 0.02 20 8 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.00 -0.00 -0.00 21 6 -0.01 0.02 0.00 -0.03 0.04 0.01 -0.01 0.01 -0.02 22 1 0.09 -0.05 0.01 0.20 -0.07 0.12 0.12 0.00 0.16 23 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.02 -0.02 0.01 24 1 -0.00 0.01 0.02 0.00 0.02 0.05 -0.16 0.10 0.05 25 1 0.02 0.00 -0.00 0.06 0.00 0.01 0.29 0.15 0.09 26 1 -0.01 -0.00 0.00 0.00 -0.03 -0.01 0.19 -0.00 -0.25 27 1 0.03 -0.10 0.01 0.03 -0.24 0.06 -0.07 -0.12 0.11 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 -- 1505.8539 1509.9651 1513.9130 Red. masses -- 1.0498 1.0484 1.0839 Frc consts -- 1.4026 1.4083 1.4636 IR Inten -- 2.7461 12.8991 1.6217 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 -0.00 -0.00 -0.01 2 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.02 0.02 3 6 -0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.02 0.04 -0.04 4 1 0.02 -0.04 0.01 0.01 -0.11 0.02 0.04 -0.28 0.03 5 1 0.02 0.00 0.05 -0.06 -0.03 0.10 -0.03 -0.03 0.27 6 1 -0.00 0.01 0.00 -0.01 0.02 -0.01 -0.04 0.07 -0.01 7 6 -0.01 -0.00 0.01 0.02 0.01 -0.01 0.00 -0.03 -0.02 8 1 0.01 0.12 -0.03 -0.06 -0.27 0.06 0.31 0.18 0.01 9 1 0.03 -0.07 0.04 -0.05 0.08 -0.14 -0.06 0.31 0.32 10 1 0.09 0.01 -0.12 -0.13 -0.00 0.25 -0.26 -0.04 -0.06 11 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.03 -0.01 12 1 -0.12 -0.03 -0.04 0.17 0.05 0.04 0.07 0.04 -0.16 13 1 -0.03 0.07 0.03 0.05 -0.10 -0.02 0.20 -0.18 0.20 14 1 0.01 -0.09 -0.03 -0.03 0.11 0.05 -0.16 -0.23 0.11 15 6 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.02 0.01 0.02 16 1 0.01 -0.02 0.00 -0.09 0.05 -0.03 -0.01 0.17 -0.02 17 1 0.02 -0.00 0.04 0.01 0.00 -0.03 -0.14 0.02 -0.27 18 1 0.02 0.04 -0.01 -0.05 -0.00 0.08 -0.08 -0.26 -0.01 19 1 0.01 -0.07 0.03 0.05 0.11 -0.02 -0.03 -0.02 -0.04 20 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.01 -0.02 0.01 0.00 -0.01 0.02 -0.00 0.00 0.00 22 1 -0.10 -0.02 -0.13 -0.18 -0.01 -0.24 0.01 -0.00 0.01 23 6 -0.03 -0.03 -0.02 0.02 0.01 -0.04 -0.00 -0.00 0.00 24 1 -0.08 0.25 0.48 0.27 -0.00 0.32 -0.01 0.00 -0.01 25 1 0.44 0.45 0.05 -0.21 0.07 -0.14 0.01 -0.00 0.01 26 1 0.16 -0.28 -0.16 -0.25 -0.24 0.37 0.01 0.01 -0.02 27 1 0.06 0.15 -0.14 0.12 0.19 -0.20 -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 55 56 57 A A A Frequencies -- 1516.0329 1519.5736 1529.8075 Red. masses -- 1.1264 1.0524 1.0772 Frc consts -- 1.5254 1.4317 1.4853 IR Inten -- 28.0463 4.5793 2.8448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.02 -0.01 -0.01 -0.02 -0.01 0.00 2 6 -0.03 0.03 -0.02 -0.00 0.01 -0.00 0.02 -0.01 0.01 3 6 0.02 -0.06 0.05 0.00 -0.01 0.01 -0.01 0.03 -0.04 4 1 -0.06 0.36 -0.04 -0.00 0.08 -0.01 0.06 -0.29 0.03 5 1 -0.01 0.02 -0.33 -0.00 0.01 -0.07 -0.02 -0.03 0.28 6 1 0.06 -0.07 0.02 0.00 0.01 -0.01 -0.01 0.01 0.00 7 6 -0.01 -0.03 0.01 0.01 -0.02 -0.03 -0.01 -0.01 0.01 8 1 0.20 0.37 -0.06 0.25 -0.09 0.07 0.04 0.18 -0.04 9 1 0.01 0.10 0.28 -0.12 0.39 0.16 0.03 -0.04 0.10 10 1 -0.02 -0.02 -0.29 -0.38 -0.04 0.18 0.05 -0.00 -0.18 11 6 -0.02 0.01 -0.01 0.02 -0.01 0.02 -0.02 -0.04 -0.00 12 1 0.27 0.08 0.01 -0.33 -0.10 0.03 0.28 0.04 0.33 13 1 0.17 -0.24 0.03 -0.23 0.29 -0.09 -0.14 0.00 -0.29 14 1 -0.11 0.06 0.12 0.18 -0.04 -0.18 0.12 0.54 -0.02 15 6 -0.01 0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.01 16 1 0.06 -0.17 0.03 0.19 -0.22 0.08 0.19 -0.12 0.07 17 1 0.04 -0.02 0.18 -0.05 -0.02 0.16 -0.11 -0.00 0.03 18 1 0.07 0.11 -0.06 0.14 -0.00 -0.22 0.10 -0.11 -0.22 19 1 0.04 0.15 0.04 0.01 0.03 0.02 -0.01 -0.04 0.01 20 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 1 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 23 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 24 1 0.10 -0.00 0.12 0.03 0.00 0.05 -0.00 0.00 -0.01 25 1 -0.08 0.03 -0.05 -0.02 0.02 -0.02 0.00 -0.00 0.00 26 1 -0.09 -0.09 0.14 -0.03 -0.04 0.05 0.00 0.00 -0.01 27 1 0.01 0.02 -0.02 -0.00 -0.00 0.00 0.01 0.00 -0.01 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 -- 1531.5947 1546.7376 1553.5794 Red. masses -- 1.0842 1.1001 1.0791 Frc consts -- 1.4984 1.5507 1.5345 IR Inten -- 9.5793 35.4490 36.5723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 0.01 -0.04 0.01 0.01 -0.03 -0.02 2 6 0.01 -0.02 0.02 -0.02 0.02 -0.02 0.01 0.00 0.01 3 6 -0.02 0.03 -0.02 0.01 -0.03 0.01 -0.00 0.02 -0.01 4 1 0.03 -0.13 0.01 0.02 0.07 0.00 -0.05 -0.08 -0.01 5 1 0.06 0.00 0.12 -0.07 -0.02 -0.05 0.11 0.02 0.07 6 1 -0.04 0.07 -0.02 0.04 -0.04 0.01 -0.02 0.01 0.01 7 6 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 8 1 0.03 -0.11 0.04 0.14 0.12 -0.01 0.13 0.07 0.01 9 1 -0.05 0.12 -0.03 -0.01 0.09 0.15 -0.02 0.12 0.12 10 1 -0.13 -0.01 0.12 -0.07 -0.01 -0.09 -0.11 -0.01 -0.05 11 6 -0.01 0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 12 1 0.17 0.06 -0.07 -0.07 -0.03 0.14 0.01 -0.01 0.10 13 1 0.14 -0.17 0.07 -0.15 0.13 -0.15 -0.08 0.05 -0.11 14 1 -0.11 -0.02 0.11 0.13 0.15 -0.10 0.07 0.13 -0.05 15 6 -0.02 -0.01 -0.03 0.03 -0.02 -0.00 0.01 -0.03 -0.02 16 1 -0.03 -0.28 0.02 -0.27 0.24 -0.10 -0.32 0.11 -0.11 17 1 0.20 -0.04 0.42 0.12 0.03 -0.16 0.29 0.01 0.08 18 1 0.12 0.41 0.03 -0.19 0.02 0.30 -0.12 0.33 0.37 19 1 0.03 -0.18 0.01 0.07 0.22 0.09 -0.05 -0.27 -0.14 20 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 21 6 -0.00 -0.01 0.03 -0.01 -0.01 0.06 0.01 -0.00 -0.05 22 1 -0.11 -0.04 -0.19 -0.16 -0.08 -0.30 0.13 0.08 0.27 23 6 -0.00 -0.00 0.02 0.00 -0.00 0.01 -0.00 0.00 -0.01 24 1 -0.15 -0.00 -0.20 -0.12 -0.01 -0.19 0.09 0.01 0.14 25 1 0.08 -0.08 0.07 0.06 -0.11 0.06 -0.04 0.09 -0.05 26 1 0.11 0.16 -0.18 0.08 0.16 -0.14 -0.05 -0.12 0.09 27 1 0.11 0.13 -0.16 0.19 0.18 -0.25 -0.18 -0.15 0.23 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 -- 1598.0084 2767.7980 2813.6043 Red. masses -- 1.0961 1.0824 1.0692 Frc consts -- 1.6492 4.8857 4.9872 IR Inten -- 195.1611 214.1310 348.5701 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 0.02 -0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.01 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 1 0.35 0.09 0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 1 -0.12 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 1 0.01 0.08 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.00 -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 1 -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 -0.02 -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 1 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 17 1 0.04 -0.00 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 1 -0.01 0.07 0.06 0.01 -0.00 0.00 -0.01 0.00 -0.01 19 1 -0.35 0.10 0.82 -0.03 -0.02 -0.00 0.04 0.01 -0.00 20 8 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 21 6 0.03 -0.00 -0.03 -0.07 -0.03 -0.04 -0.03 -0.06 0.03 22 1 0.02 0.05 0.04 0.05 0.12 -0.08 0.51 0.74 -0.40 23 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 0.04 -0.01 0.02 -0.01 -0.02 0.01 -0.01 -0.02 0.01 25 1 -0.03 0.02 -0.02 0.01 0.00 -0.02 -0.01 0.00 0.03 26 1 -0.02 -0.02 0.03 -0.02 -0.00 -0.01 -0.02 -0.00 -0.02 27 1 -0.06 -0.00 0.07 0.73 0.22 0.63 -0.13 -0.06 -0.10 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 -- 3013.6588 3029.2876 3041.7193 Red. masses -- 1.0362 1.0345 1.0380 Frc consts -- 5.5446 5.5935 5.6582 IR Inten -- 79.5613 46.2144 64.2637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 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 0.01 7 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.02 0.04 8 1 -0.00 -0.00 -0.00 -0.03 0.04 0.11 0.16 -0.19 -0.58 9 1 -0.00 -0.00 0.00 0.05 0.03 -0.02 -0.29 -0.14 0.08 10 1 -0.00 0.00 -0.00 0.01 -0.12 -0.00 -0.04 0.59 0.01 11 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 12 1 -0.00 0.00 0.00 0.01 -0.06 -0.00 0.06 -0.23 -0.00 13 1 0.00 0.00 0.00 0.03 0.03 -0.01 0.15 0.11 -0.05 14 1 -0.00 0.00 -0.00 -0.03 0.01 -0.03 -0.14 0.03 -0.12 15 6 -0.00 -0.00 0.00 -0.03 -0.03 0.02 -0.01 -0.00 0.00 16 1 0.00 -0.00 -0.02 0.13 -0.09 -0.58 0.02 -0.01 -0.07 17 1 -0.00 0.02 0.00 -0.10 0.60 0.10 -0.01 0.08 0.01 18 1 0.02 -0.01 0.01 0.35 -0.15 0.27 0.06 -0.02 0.04 19 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 -0.01 -0.02 0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 23 6 0.03 -0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 1 0.27 0.39 -0.18 -0.01 -0.02 0.01 -0.00 -0.00 0.00 25 1 -0.26 0.17 0.64 0.01 -0.01 -0.02 0.00 -0.00 -0.00 26 1 -0.37 -0.10 -0.31 0.01 0.00 0.01 0.00 0.00 0.00 27 1 0.01 0.00 0.01 -0.01 -0.00 -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 -- 3050.1764 3076.4196 3076.9144 Red. masses -- 1.0362 1.0990 1.0581 Frc consts -- 5.6797 6.1281 5.9022 IR Inten -- 38.2533 94.9385 31.4201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.01 0.04 -0.05 4 1 0.02 -0.01 -0.07 0.02 -0.01 -0.08 -0.21 0.11 0.72 5 1 -0.00 0.04 0.01 -0.01 0.07 0.02 0.08 -0.61 -0.14 6 1 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 0.01 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.06 -0.07 -0.22 -0.00 0.00 0.00 0.01 -0.01 -0.02 9 1 -0.10 -0.05 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.02 0.20 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 0.01 -0.02 -0.04 -0.00 0.00 0.00 0.01 -0.00 -0.00 12 1 -0.16 0.58 0.01 0.00 -0.01 -0.00 -0.02 0.08 0.00 13 1 -0.39 -0.28 0.13 0.01 0.00 -0.00 -0.05 -0.04 0.02 14 1 0.37 -0.08 0.32 0.00 0.00 0.00 -0.01 0.00 -0.01 15 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 0.02 -0.01 -0.08 -0.00 0.00 0.01 0.00 -0.00 -0.02 17 1 -0.01 0.08 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 18 1 0.06 -0.02 0.04 -0.00 0.00 -0.00 0.01 -0.00 0.01 19 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 20 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 0.02 0.01 -0.09 0.00 0.00 -0.01 24 1 -0.00 -0.00 0.00 -0.28 -0.43 0.18 -0.03 -0.04 0.02 25 1 0.00 -0.00 -0.00 -0.26 0.17 0.61 -0.03 0.02 0.06 26 1 0.00 0.00 0.00 0.35 0.09 0.27 0.04 0.01 0.03 27 1 -0.00 -0.00 -0.00 0.01 0.00 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 70 71 72 A A A Frequencies -- 3088.3053 3094.3415 3100.6330 Red. masses -- 1.1023 1.1022 1.1016 Frc consts -- 6.1944 6.2178 6.2401 IR Inten -- 94.7424 15.8562 98.3825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 1 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 5 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.01 6 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 7 6 0.00 -0.00 -0.00 -0.01 0.03 0.02 0.02 -0.07 -0.05 8 1 -0.00 0.00 0.00 0.07 -0.08 -0.27 -0.15 0.17 0.57 9 1 -0.00 -0.00 0.00 0.01 0.02 0.00 -0.02 -0.02 -0.00 10 1 -0.00 0.00 0.00 0.02 -0.31 0.00 -0.04 0.65 -0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 12 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.07 0.00 13 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.03 0.02 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.01 0.03 15 6 -0.00 0.00 0.00 0.02 -0.05 -0.06 0.01 -0.02 -0.03 16 1 0.00 -0.00 -0.01 -0.15 0.09 0.65 -0.07 0.04 0.30 17 1 0.00 -0.01 -0.00 -0.09 0.59 0.08 -0.04 0.27 0.04 18 1 -0.00 0.00 -0.00 0.05 -0.03 0.02 0.04 -0.02 0.02 19 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 1 0.02 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.07 -0.05 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 0.33 0.51 -0.25 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 -0.03 -0.00 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 0.56 0.14 0.47 0.01 0.00 0.01 0.00 0.00 0.00 27 1 0.02 0.01 0.02 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 -- 3113.9238 3124.2885 3125.8560 Red. masses -- 1.1016 1.1051 1.1029 Frc consts -- 6.2934 6.3557 6.3495 IR Inten -- 72.1576 12.2578 18.5160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 3 6 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.04 0.03 4 1 -0.02 0.01 0.05 0.00 -0.00 -0.01 0.09 -0.03 -0.29 5 1 -0.02 0.15 0.03 -0.00 0.01 0.00 0.04 -0.40 -0.08 6 1 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 0.04 0.11 7 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 8 1 -0.02 0.02 0.06 0.00 -0.00 -0.00 -0.01 0.01 0.02 9 1 -0.02 -0.01 0.00 -0.02 -0.01 0.01 -0.04 -0.02 0.01 10 1 -0.00 0.06 -0.00 0.00 -0.04 0.00 0.00 0.00 -0.00 11 6 0.03 -0.07 0.04 0.01 0.02 -0.00 -0.07 -0.04 -0.01 12 1 -0.18 0.68 0.03 0.03 -0.11 -0.00 -0.06 0.18 0.00 13 1 0.22 0.14 -0.07 -0.10 -0.07 0.04 0.54 0.39 -0.19 14 1 -0.45 0.08 -0.39 -0.00 0.00 -0.00 0.31 -0.07 0.28 15 6 -0.01 0.00 -0.01 -0.06 0.05 -0.06 -0.01 0.01 -0.01 16 1 -0.02 0.01 0.06 -0.07 0.05 0.25 -0.01 0.01 0.04 17 1 0.00 -0.01 -0.00 0.06 -0.38 -0.07 0.01 -0.04 -0.01 18 1 0.08 -0.03 0.06 0.66 -0.26 0.48 0.08 -0.03 0.06 19 1 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 20 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 24 1 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 -0.01 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 -- 3130.5822 3147.7785 3168.7364 Red. masses -- 1.1031 1.0981 1.0896 Frc consts -- 6.3699 6.4106 6.4459 IR Inten -- 28.4477 26.3119 35.6844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 0.02 -0.00 -0.00 -0.00 0.01 -0.02 -0.08 3 6 0.02 -0.05 -0.05 0.00 -0.00 -0.00 0.01 -0.02 -0.01 4 1 -0.16 0.06 0.51 -0.00 0.00 0.01 -0.04 0.02 0.14 5 1 -0.06 0.58 0.11 -0.00 0.01 0.00 -0.02 0.17 0.03 6 1 0.02 -0.06 -0.20 -0.00 0.00 0.01 -0.10 0.29 0.92 7 6 0.00 0.00 -0.00 -0.07 -0.04 0.03 0.00 0.00 -0.00 8 1 -0.00 0.01 0.01 0.05 -0.08 -0.21 -0.00 0.00 0.02 9 1 -0.04 -0.02 0.01 0.83 0.37 -0.21 -0.01 -0.00 0.00 10 1 0.00 -0.00 -0.00 -0.03 0.25 0.01 0.00 -0.01 0.00 11 6 -0.05 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 -0.01 0.01 -0.00 -0.01 0.02 0.00 0.01 -0.02 -0.00 13 1 0.28 0.21 -0.10 0.04 0.03 -0.02 0.00 0.00 -0.00 14 1 0.29 -0.06 0.26 0.01 -0.00 0.01 0.01 -0.00 0.01 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 0.02 17 1 0.00 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 18 1 0.03 -0.01 0.02 0.03 -0.01 0.02 0.01 -0.00 0.01 19 1 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 20 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 1 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 0.01 0.00 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 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 -- 1607.675515 4530.476208 5513.065946 X 0.997625 -0.068166 -0.009882 Y 0.068099 0.997654 -0.006979 Z 0.010334 0.006289 0.999927 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05388 0.01912 0.01571 Rotational constants (GHZ): 1.12258 0.39836 0.32736 1 imaginary frequencies ignored. Zero-point vibrational energy 637813.3 (Joules/Mol) 152.44103 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.37 64.41 80.29 117.57 168.93 (Kelvin) 198.27 219.41 264.69 334.61 362.58 403.75 424.65 433.44 472.70 537.27 553.49 598.93 624.07 714.03 773.53 879.36 1042.40 1151.70 1236.70 1256.73 1309.15 1353.20 1373.09 1416.63 1423.99 1474.49 1495.55 1535.17 1564.33 1600.00 1711.02 1715.72 1755.14 1774.79 1813.22 1869.02 1892.46 2018.93 2022.15 2041.20 2048.72 2064.88 2094.99 2114.77 2165.15 2166.59 2172.50 2178.18 2181.23 2186.33 2201.05 2203.62 2225.41 2235.25 2299.18 3982.24 4048.15 4335.98 4358.47 4376.36 4388.52 4426.28 4426.99 4443.38 4452.07 4461.12 4480.24 4495.15 4497.41 4504.21 4528.95 4559.10 Zero-point correction= 0.242930 (Hartree/Particle) Thermal correction to Energy= 0.257007 Thermal correction to Enthalpy= 0.257952 Thermal correction to Gibbs Free Energy= 0.200486 Sum of electronic and zero-point Energies= -2962.457624 Sum of electronic and thermal Energies= -2962.443547 Sum of electronic and thermal Enthalpies= -2962.442603 Sum of electronic and thermal Free Energies= -2962.500069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 161.275 49.905 120.947 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.916 Rotational 0.889 2.981 32.063 Vibrational 159.497 43.943 46.968 Vibration 1 0.594 1.983 5.645 Vibration 2 0.595 1.979 5.036 Vibration 3 0.596 1.975 4.600 Vibration 4 0.600 1.962 3.849 Vibration 5 0.608 1.935 3.143 Vibration 6 0.614 1.916 2.834 Vibration 7 0.619 1.900 2.641 Vibration 8 0.631 1.862 2.288 Vibration 9 0.653 1.791 1.859 Vibration 10 0.664 1.759 1.717 Vibration 11 0.680 1.709 1.530 Vibration 12 0.689 1.683 1.444 Vibration 13 0.693 1.671 1.410 Vibration 14 0.712 1.618 1.267 Vibration 15 0.745 1.527 1.066 Vibration 16 0.754 1.503 1.021 Vibration 17 0.779 1.435 0.905 Vibration 18 0.794 1.397 0.846 Vibration 19 0.852 1.258 0.667 Vibration 20 0.893 1.167 0.570 Vibration 21 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.606708D-92 -92.217020 -212.337537 Total V=0 0.333454D+20 19.523036 44.953451 Vib (Bot) 0.225125-106 -106.647576 -245.565118 Vib (Bot) 1 0.628703D+01 0.798446 1.838489 Vib (Bot) 2 0.462024D+01 0.664665 1.530447 Vib (Bot) 3 0.370227D+01 0.568468 1.308945 Vib (Bot) 4 0.251950D+01 0.401315 0.924061 Vib (Bot) 5 0.174154D+01 0.240932 0.554767 Vib (Bot) 6 0.147642D+01 0.169211 0.389622 Vib (Bot) 7 0.132868D+01 0.123419 0.284183 Vib (Bot) 8 0.109027D+01 0.037535 0.086427 Vib (Bot) 9 0.845930D+00 -0.072666 -0.167319 Vib (Bot) 10 0.773735D+00 -0.111408 -0.256526 Vib (Bot) 11 0.684902D+00 -0.164371 -0.378479 Vib (Bot) 12 0.646088D+00 -0.189708 -0.436819 Vib (Bot) 13 0.630832D+00 -0.200086 -0.460715 Vib (Bot) 14 0.569226D+00 -0.244715 -0.563478 Vib (Bot) 15 0.486406D+00 -0.313001 -0.720712 Vib (Bot) 16 0.468450D+00 -0.329336 -0.758325 Vib (Bot) 17 0.423008D+00 -0.373651 -0.860363 Vib (Bot) 18 0.400527D+00 -0.397368 -0.914975 Vib (Bot) 19 0.332265D+00 -0.478516 -1.101823 Vib (Bot) 20 0.295351D+00 -0.529661 -1.219589 Vib (Bot) 21 0.241496D+00 -0.617091 -1.420904 Vib (V=0) 0.123732D+06 5.092481 11.725870 Vib (V=0) 1 0.680688D+01 0.832948 1.917934 Vib (V=0) 2 0.514722D+01 0.711573 1.638457 Vib (V=0) 3 0.423588D+01 0.626943 1.443590 Vib (V=0) 4 0.306864D+01 0.486945 1.121233 Vib (V=0) 5 0.231189D+01 0.363967 0.838066 Vib (V=0) 6 0.205879D+01 0.313612 0.722118 Vib (V=0) 7 0.191964D+01 0.283220 0.652138 Vib (V=0) 8 0.169945D+01 0.230310 0.530307 Vib (V=0) 9 0.148265D+01 0.171038 0.393830 Vib (V=0) 10 0.142123D+01 0.152665 0.351523 Vib (V=0) 11 0.134799D+01 0.129687 0.298616 Vib (V=0) 12 0.131696D+01 0.119574 0.275329 Vib (V=0) 13 0.130495D+01 0.115595 0.266167 Vib (V=0) 14 0.125764D+01 0.099556 0.229237 Vib (V=0) 15 0.119756D+01 0.078297 0.180287 Vib (V=0) 16 0.118516D+01 0.073777 0.169879 Vib (V=0) 17 0.115493D+01 0.062556 0.144042 Vib (V=0) 18 0.114064D+01 0.057149 0.131591 Vib (V=0) 19 0.110033D+01 0.041524 0.095613 Vib (V=0) 20 0.108072D+01 0.033712 0.077625 Vib (V=0) 21 0.105527D+01 0.023362 0.053793 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118807D+09 8.074842 18.593011 Rotational 0.226837D+07 6.355713 14.634571 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002523 0.000001252 0.000003515 2 6 0.000002612 0.000000595 0.000001896 3 6 0.000003787 -0.000001085 -0.000003349 4 1 0.000002330 -0.000001894 -0.000005289 5 1 0.000007835 -0.000001455 -0.000003860 6 1 0.000004760 0.000001594 0.000004171 7 6 -0.000002381 0.000003170 0.000008756 8 1 -0.000000601 0.000003890 0.000010722 9 1 -0.000001222 0.000003325 0.000009176 10 1 -0.000006392 0.000003639 0.000010010 11 6 -0.000005084 0.000000165 0.000000733 12 1 -0.000008714 0.000000739 0.000002173 13 1 -0.000002675 0.000000287 0.000000440 14 1 -0.000005641 -0.000001065 -0.000002974 15 6 -0.000005450 0.000001043 0.000003019 16 1 -0.000004015 0.000002026 0.000005378 17 1 -0.000009296 0.000001385 0.000003959 18 1 -0.000005385 0.000000322 -0.000000368 19 1 0.000001603 -0.000001668 -0.000004776 20 8 -0.000000254 -0.000003096 -0.000006129 21 6 0.000001733 -0.000001604 -0.000004339 22 1 -0.000001006 -0.000001101 -0.000003196 23 6 0.000005726 -0.000002831 -0.000007541 24 1 0.000008447 -0.000002954 -0.000008639 25 1 0.000007333 -0.000002070 -0.000005831 26 1 0.000003526 -0.000003901 -0.000010832 27 1 0.000003679 -0.000000480 -0.000001229 28 35 0.000007270 0.000001770 0.000004404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010832 RMS 0.000004579 B after Tr= -0.249947 -0.513287 -0.461653 Rot= 0.996320 0.000898 0.060896 -0.060305 Ang= 9.83 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 H,7,B9,1,A8,2,D7,0 C,1,B10,2,A9,3,D8,0 H,11,B11,1,A10,2,D9,0 H,11,B12,1,A11,2,D10,0 H,11,B13,1,A12,2,D11,0 C,1,B14,2,A13,3,D12,0 H,15,B15,1,A14,2,D13,0 H,15,B16,1,A15,2,D14,0 H,15,B17,1,A16,2,D15,0 H,6,B18,2,A17,3,D16,0 O,6,B19,2,A18,3,D17,0 C,20,B20,6,A19,2,D18,0 H,21,B21,20,A20,6,D19,0 C,21,B22,20,A21,22,D20,0 H,23,B23,21,A22,20,D21,0 H,23,B24,21,A23,20,D22,0 H,23,B25,21,A24,20,D23,0 H,21,B26,20,A25,22,D24,0 Br,6,B27,2,A26,3,D25,0 Variables: B1=1.5294904 B2=1.44607847 B3=1.09481623 B4=1.09383138 B5=1.08888192 B6=1.54065385 B7=1.09724388 B8=1.09221134 B9=1.09676239 B10=1.5387892 B11=1.09624678 B12=1.09518864 B13=1.09506799 B14=1.55695224 B15=1.09727295 B16=1.09726404 B17=1.09443827 B18=2.71321932 B19=3.85484791 B20=1.37635543 B21=1.11632891 B22=1.54164676 B23=1.09803459 B24=1.09993749 B25=1.09799126 B26=1.12064695 B27=2.65486877 A1=121.51229665 A2=113.84013674 A3=109.76563706 A4=115.07604262 A5=112.24089726 A6=110.9490544 A7=111.5667451 A8=109.73527309 A9=111.871866 A10=110.14536401 A11=110.17668081 A12=111.83225815 A13=105.51683129 A14=110.59496201 A15=109.0271778 A16=112.09413015 A17=52.21330085 A18=64.55790439 A19=78.87821986 A20=112.28867494 A21=113.17732644 A22=110.35411558 A23=112.32187991 A24=110.17671851 A25=112.45805193 A26=65.0987593 D1=52.56624105 D2=-126.94376982 D3=-165.93357519 D4=-172.00098047 D5=-51.23931503 D6=69.16427339 D7=-170.19159912 D8=-47.96340022 D9=-176.90045257 D10=-57.1993467 D11=63.43836702 D12=71.18062527 D13=67.00223255 D14=-174.85370547 D15=-53.32330034 D16=-31.79344454 D17=-43.37971108 D18=179.63781612 D19=115.25664496 D20=121.7332421 D21=60.79307849 D22=-178.43752947 D23=-57.72564621 D24=-116.90210667 D25=107.76832136 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.195791D+01 0.497651D+01 0.165999D+02 x -0.170993D+01 -0.434620D+01 -0.144974D+02 y 0.243979D+00 0.620132D+00 0.206854D+01 z -0.921973D+00 -0.234342D+01 -0.781681D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.180147D+03 0.266950D+02 0.297021D+02 aniso 0.122619D+03 0.181702D+02 0.202171D+02 xx 0.164877D+03 0.244323D+02 0.271846D+02 yx -0.537138D+02 -0.795956D+01 -0.885621D+01 yy 0.231102D+03 0.342458D+02 0.381036D+02 zx 0.793033D+01 0.117515D+01 0.130754D+01 zy 0.348347D+01 0.516197D+00 0.574347D+00 zz 0.144460D+03 0.214067D+02 0.238182D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.10274510 -0.17324637 -0.21004408 6 -1.96071832 -0.98417652 -2.27020568 6 -1.22446944 -1.08072272 -4.90007705 1 0.48969393 -2.18551859 -5.24854365 1 -2.75069609 -1.75488692 -6.12023948 1 -3.86960521 -0.29854307 -1.92359349 6 -1.18175096 -0.56910517 2.46490876 1 -3.06083106 0.28964132 2.64090567 1 -1.35310750 -2.57387304 2.92486253 1 0.05790471 0.33222146 3.86006258 6 2.45242001 -1.53926124 -0.45694446 1 3.70429671 -0.99823012 1.10242793 1 2.17468803 -3.58925919 -0.39657267 1 3.41247819 -1.06178377 -2.22686855 6 0.28204567 2.71869500 -0.59113518 1 -1.46749559 3.74901295 -0.17025443 1 1.73653159 3.38664043 0.72713647 1 0.83718856 3.18088347 -2.52907279 1 -0.68396555 1.05462566 -5.70634895 8 -0.04980384 3.44466272 -6.86960443 6 -2.30358313 4.74272640 -6.88887847 1 -2.09089273 6.72539518 -6.20039215 6 -3.53284959 4.86668363 -9.52721091 1 -3.94835062 2.95553762 -10.22034951 1 -5.30475932 5.95333412 -9.52231840 1 -2.23340383 5.75156252 -10.88133481 1 -3.73597732 3.89612647 -5.57882666 35 -3.22595705 -5.21909362 -1.18607325 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.195791D+01 0.497651D+01 0.165999D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.195791D+01 0.497651D+01 0.165999D+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 0.180147D+03 0.266950D+02 0.297021D+02 aniso 0.122619D+03 0.181702D+02 0.202171D+02 xx 0.138721D+03 0.205563D+02 0.228720D+02 yx 0.218262D+02 0.323431D+01 0.359866D+01 yy 0.222535D+03 0.329763D+02 0.366911D+02 zx -0.378766D+01 -0.561274D+00 -0.624501D+00 zy -0.525752D+02 -0.779084D+01 -0.866848D+01 zz 0.179183D+03 0.265522D+02 0.295434D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C8H18Br1O1(1-)\BESSELMAN\22- Oct-2020\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcAll) SCRF=(PCM,S olvent=ethanol) Geom=Connectivity FREQ\\C8H18OBr(-1) E2 TS\\-1,1\C,0.0 776788772,0.0728367636,0.111248546\C,0.5881762776,0.288836743,1.536758 0362\C,1.994937392,0.1947954052,1.8581959591\H,2.6359627152,0.81739216 51,1.2256752896\H,2.1963920008,0.4075658192,2.9120516747\H,-0.08519113 9,-0.122036718,2.2873732259\C,-1.4179633353,0.4142496404,-0.0305467893 \H,-2.0116641955,-0.0973478517,0.7373929325\H,-1.5956973795,1.48754858 28,0.0662292838\H,-1.7821957196,0.0828582518,-1.0105479367\C,0.8962579 512,0.8718304281,-0.9180277214\H,0.4733515932,0.7403937811,-1.92083958 34\H,0.8778612486,1.9382973972,-0.6695364438\H,1.9401376871,0.54270479 24,-0.9521643552\C,0.2386084205,-1.4514211163,-0.1623202344\H,-0.44198 06975,-2.0316319577,0.4734169357\H,-0.0262218933,-1.6572747969,-1.2070 582595\H,1.2575728567,-1.7994742582,0.033551172\H,2.4216601087,-0.9552 579361,1.6685046803\O,3.0272537887,-2.258537056,1.5076904052\C,2.41113 39001,-3.0277039999,2.4684883858\H,2.0695085232,-4.0120836049,2.067889 9229\C,3.3124096053,-3.3147123266,3.6858638587\H,3.6017138308,-2.37602 87744,4.1766348938\H,2.8161663684,-3.952725137,4.4318831466\H,4.234642 1246,-3.8164430021,3.364401097\H,1.4738988972,-2.554127333,2.859851751 8\Br,-0.0694002099,2.5281520058,2.130597749\\Version=ES64L-G16RevC.01\ State=1-A\HF=-2962.7005546\RMSD=5.693e-09\RMSF=4.579e-06\ZeroPoint=0.2 429302\Thermal=0.2570073\ETot=-2962.4435473\HTot=-2962.4426031\GTot=-2 962.5000687\Dipole=-1.7099281,0.2439788,-0.921973\DipoleDeriv=0.147464 4,-0.0036041,-0.0052979,-0.0876086,-0.1332577,-0.2842632,0.0046931,-0. 0760584,0.0666775,1.3161745,-1.5727156,0.0769225,-1.0527699,2.3318902, 0.4685347,0.0670872,0.4402444,0.5568962,-1.1267311,1.4906468,-0.188076 1,0.9047869,-1.4465309,-0.0102186,-0.1352858,-0.0497906,-0.0300893,0.0 318864,-0.1265687,0.0657278,-0.2663899,0.209994,0.0837657,0.0284921,0. 1512217,-0.0249038,0.0451695,-0.0595051,-0.0356918,-0.1980964,0.270537 4,-0.0764755,-0.0821244,-0.0272867,-0.1683683,-0.0540906,-0.0162927,0. 075471,0.0278567,-0.1649584,-0.007022,0.0742044,-0.0319013,-0.0669638, 0.0456106,0.0472618,0.0070447,0.0625095,0.0648094,0.0414781,-0.0513872 ,0.0042814,0.0944594,-0.0596811,-0.0431304,0.0822813,-0.0802008,0.0038 645,0.0942599,0.1276198,0.0950418,-0.0700103,0.0354005,0.04771,0.00948 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45,0.00000386,-0.00000476,-0.00000159,-0.00000417,0.00000238,-0.000003 17,-0.00000876,0.00000060,-0.00000389,-0.00001072,0.00000122,-0.000003 32,-0.00000918,0.00000639,-0.00000364,-0.00001001,0.00000508,-0.000000 17,-0.00000073,0.00000871,-0.00000074,-0.00000217,0.00000267,-0.000000 29,-0.00000044,0.00000564,0.00000106,0.00000297,0.00000545,-0.00000104 ,-0.00000302,0.00000402,-0.00000203,-0.00000538,0.00000930,-0.00000139 ,-0.00000396,0.00000539,-0.00000032,0.00000037,-0.00000160,0.00000167, 0.00000478,0.00000025,0.00000310,0.00000613,-0.00000173,0.00000160,0.0 0000434,0.00000101,0.00000110,0.00000320,-0.00000573,0.00000283,0.0000 0754,-0.00000845,0.00000295,0.00000864,-0.00000733,0.00000207,0.000005 83,-0.00000353,0.00000390,0.00001083,-0.00000368,0.00000048,0.00000123 ,-0.00000727,-0.00000177,-0.00000440\\\@ The archive entry for this job was punched. TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 23 hours 39 minutes 46.6 seconds. Elapsed time: 0 days 1 hours 59 minutes 0.7 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 22 05:36:21 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-13362/536142/Gau-3182.chk" ------------------ C8H18OBr(-1) E2 TS ------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0776788772,0.0728367636,0.111248546 C,0,0.5881762776,0.288836743,1.5367580362 C,0,1.994937392,0.1947954052,1.8581959591 H,0,2.6359627152,0.8173921651,1.2256752896 H,0,2.1963920008,0.4075658192,2.9120516747 H,0,-0.085191139,-0.122036718,2.2873732259 C,0,-1.4179633353,0.4142496404,-0.0305467893 H,0,-2.0116641955,-0.0973478517,0.7373929325 H,0,-1.5956973795,1.4875485828,0.0662292838 H,0,-1.7821957196,0.0828582518,-1.0105479367 C,0,0.8962579512,0.8718304281,-0.9180277214 H,0,0.4733515932,0.7403937811,-1.9208395834 H,0,0.8778612486,1.9382973972,-0.6695364438 H,0,1.9401376871,0.5427047924,-0.9521643552 C,0,0.2386084205,-1.4514211163,-0.1623202344 H,0,-0.4419806975,-2.0316319577,0.4734169357 H,0,-0.0262218933,-1.6572747969,-1.2070582595 H,0,1.2575728567,-1.7994742582,0.033551172 H,0,2.4216601087,-0.9552579361,1.6685046803 O,0,3.0272537887,-2.258537056,1.5076904052 C,0,2.4111339001,-3.0277039999,2.4684883858 H,0,2.0695085232,-4.0120836049,2.0678899229 C,0,3.3124096053,-3.3147123266,3.6858638587 H,0,3.6017138308,-2.3760287744,4.1766348938 H,0,2.8161663684,-3.952725137,4.4318831466 H,0,4.2346421246,-3.8164430021,3.364401097 H,0,1.4738988972,-2.554127333,2.8598517518 Br,0,-0.0694002099,2.5281520058,2.130597749 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5295 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5407 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5388 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.557 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4461 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0948 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0938 calculate D2E/DX2 analytically ! ! R9 R(3,19) 1.2412 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0972 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0922 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0968 calculate D2E/DX2 analytically ! ! R13 R(8,28) 3.5506 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0962 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0952 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0951 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0973 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0973 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0944 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4461 calculate D2E/DX2 analytically ! ! R21 R(20,21) 1.3764 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.1163 calculate D2E/DX2 analytically ! ! R23 R(21,23) 1.5416 calculate D2E/DX2 analytically ! ! R24 R(21,27) 1.1206 calculate D2E/DX2 analytically ! ! R25 R(23,24) 1.098 calculate D2E/DX2 analytically ! ! R26 R(23,25) 1.0999 calculate D2E/DX2 analytically ! ! R27 R(23,26) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 112.2409 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 111.8719 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 105.5168 calculate D2E/DX2 analytically ! ! A4 A(7,1,11) 109.8644 calculate D2E/DX2 analytically ! ! A5 A(7,1,15) 107.5249 calculate D2E/DX2 analytically ! ! A6 A(11,1,15) 109.6223 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.5123 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 112.5065 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 115.076 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.8401 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 112.3755 calculate D2E/DX2 analytically ! ! A12 A(2,3,19) 111.1445 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 109.7656 calculate D2E/DX2 analytically ! ! A14 A(4,3,19) 103.7281 calculate D2E/DX2 analytically ! ! A15 A(5,3,19) 105.3164 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 110.9491 calculate D2E/DX2 analytically ! ! A17 A(1,7,9) 111.5667 calculate D2E/DX2 analytically ! ! A18 A(1,7,10) 109.7353 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 107.946 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 107.746 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 108.7871 calculate D2E/DX2 analytically ! ! A22 A(7,8,28) 68.5223 calculate D2E/DX2 analytically ! ! A23 A(1,11,12) 110.1454 calculate D2E/DX2 analytically ! ! A24 A(1,11,13) 110.1767 calculate D2E/DX2 analytically ! ! A25 A(1,11,14) 111.8323 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 108.5316 calculate D2E/DX2 analytically ! ! A27 A(12,11,14) 107.6494 calculate D2E/DX2 analytically ! ! A28 A(13,11,14) 108.4065 calculate D2E/DX2 analytically ! ! A29 A(1,15,16) 110.595 calculate D2E/DX2 analytically ! ! A30 A(1,15,17) 109.0272 calculate D2E/DX2 analytically ! ! A31 A(1,15,18) 112.0941 calculate D2E/DX2 analytically ! ! A32 A(16,15,17) 107.6223 calculate D2E/DX2 analytically ! ! A33 A(16,15,18) 107.796 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 109.6 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 103.8016 calculate D2E/DX2 analytically ! ! A36 A(20,21,22) 112.2887 calculate D2E/DX2 analytically ! ! A37 A(20,21,23) 113.1773 calculate D2E/DX2 analytically ! ! A38 A(20,21,27) 112.4581 calculate D2E/DX2 analytically ! ! A39 A(22,21,23) 107.3445 calculate D2E/DX2 analytically ! ! A40 A(22,21,27) 104.0061 calculate D2E/DX2 analytically ! ! A41 A(23,21,27) 106.968 calculate D2E/DX2 analytically ! ! A42 A(21,23,24) 110.3541 calculate D2E/DX2 analytically ! ! A43 A(21,23,25) 112.3219 calculate D2E/DX2 analytically ! ! A44 A(21,23,26) 110.1767 calculate D2E/DX2 analytically ! ! A45 A(24,23,25) 108.1553 calculate D2E/DX2 analytically ! ! A46 A(24,23,26) 107.4693 calculate D2E/DX2 analytically ! ! A47 A(25,23,26) 108.2072 calculate D2E/DX2 analytically ! ! A48 L(3,19,20,14,-1) 182.1894 calculate D2E/DX2 analytically ! ! A49 L(3,19,20,14,-2) 174.9557 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -172.001 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 45.6118 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -47.9634 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,6) 169.6494 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 71.1806 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,6) -71.2066 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) -51.2393 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) 69.1643 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,10) -170.1916 calculate D2E/DX2 analytically ! ! D10 D(11,1,7,8) -176.3866 calculate D2E/DX2 analytically ! ! D11 D(11,1,7,9) -55.983 calculate D2E/DX2 analytically ! ! D12 D(11,1,7,10) 64.6611 calculate D2E/DX2 analytically ! ! D13 D(15,1,7,8) 64.3693 calculate D2E/DX2 analytically ! ! D14 D(15,1,7,9) -175.2271 calculate D2E/DX2 analytically ! ! D15 D(15,1,7,10) -54.583 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,12) -176.9005 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,13) -57.1993 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,14) 63.4384 calculate D2E/DX2 analytically ! ! D19 D(7,1,11,12) -51.5416 calculate D2E/DX2 analytically ! ! D20 D(7,1,11,13) 68.1595 calculate D2E/DX2 analytically ! ! D21 D(7,1,11,14) -171.2028 calculate D2E/DX2 analytically ! ! D22 D(15,1,11,12) 66.4096 calculate D2E/DX2 analytically ! ! D23 D(15,1,11,13) -173.8893 calculate D2E/DX2 analytically ! ! D24 D(15,1,11,14) -53.2516 calculate D2E/DX2 analytically ! ! D25 D(2,1,15,16) 67.0022 calculate D2E/DX2 analytically ! ! D26 D(2,1,15,17) -174.8537 calculate D2E/DX2 analytically ! ! D27 D(2,1,15,18) -53.3233 calculate D2E/DX2 analytically ! ! D28 D(7,1,15,16) -52.972 calculate D2E/DX2 analytically ! ! D29 D(7,1,15,17) 65.172 calculate D2E/DX2 analytically ! ! D30 D(7,1,15,18) -173.2976 calculate D2E/DX2 analytically ! ! D31 D(11,1,15,16) -172.3708 calculate D2E/DX2 analytically ! ! D32 D(11,1,15,17) -54.2268 calculate D2E/DX2 analytically ! ! D33 D(11,1,15,18) 67.3036 calculate D2E/DX2 analytically ! ! D34 D(1,2,3,4) 52.5662 calculate D2E/DX2 analytically ! ! D35 D(1,2,3,5) 178.1389 calculate D2E/DX2 analytically ! ! D36 D(1,2,3,19) -64.1188 calculate D2E/DX2 analytically ! ! D37 D(6,2,3,4) -165.9336 calculate D2E/DX2 analytically ! ! D38 D(6,2,3,5) -40.3609 calculate D2E/DX2 analytically ! ! D39 D(6,2,3,19) 77.3813 calculate D2E/DX2 analytically ! ! D40 D(2,3,20,21) -67.154 calculate D2E/DX2 analytically ! ! D41 D(4,3,20,21) 169.3228 calculate D2E/DX2 analytically ! ! D42 D(5,3,20,21) 55.1106 calculate D2E/DX2 analytically ! ! D43 D(1,7,8,28) 71.734 calculate D2E/DX2 analytically ! ! D44 D(9,7,8,28) -50.7949 calculate D2E/DX2 analytically ! ! D45 D(10,7,8,28) -168.123 calculate D2E/DX2 analytically ! ! D46 D(19,20,21,22) 133.277 calculate D2E/DX2 analytically ! ! D47 D(19,20,21,23) -104.9898 calculate D2E/DX2 analytically ! ! D48 D(19,20,21,27) 16.3749 calculate D2E/DX2 analytically ! ! D49 D(20,21,23,24) 60.7931 calculate D2E/DX2 analytically ! ! D50 D(20,21,23,25) -178.4375 calculate D2E/DX2 analytically ! ! D51 D(20,21,23,26) -57.7256 calculate D2E/DX2 analytically ! ! D52 D(22,21,23,24) -174.7395 calculate D2E/DX2 analytically ! ! D53 D(22,21,23,25) -53.9701 calculate D2E/DX2 analytically ! ! D54 D(22,21,23,26) 66.7418 calculate D2E/DX2 analytically ! ! D55 D(27,21,23,24) -63.6155 calculate D2E/DX2 analytically ! ! D56 D(27,21,23,25) 57.1539 calculate D2E/DX2 analytically ! ! D57 D(27,21,23,26) 177.8658 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 0.077679 0.072837 0.111249 2 6 0 0.588176 0.288837 1.536758 3 6 0 1.994937 0.194795 1.858196 4 1 0 2.635963 0.817392 1.225675 5 1 0 2.196392 0.407566 2.912052 6 1 0 -0.085191 -0.122037 2.287373 7 6 0 -1.417963 0.414250 -0.030547 8 1 0 -2.011664 -0.097348 0.737393 9 1 0 -1.595697 1.487549 0.066229 10 1 0 -1.782196 0.082858 -1.010548 11 6 0 0.896258 0.871830 -0.918028 12 1 0 0.473352 0.740394 -1.920840 13 1 0 0.877861 1.938297 -0.669536 14 1 0 1.940138 0.542705 -0.952164 15 6 0 0.238608 -1.451421 -0.162320 16 1 0 -0.441981 -2.031632 0.473417 17 1 0 -0.026222 -1.657275 -1.207058 18 1 0 1.257573 -1.799474 0.033551 19 1 0 2.421660 -0.955258 1.668505 20 8 0 3.027254 -2.258537 1.507690 21 6 0 2.411134 -3.027704 2.468488 22 1 0 2.069509 -4.012084 2.067890 23 6 0 3.312410 -3.314712 3.685864 24 1 0 3.601714 -2.376029 4.176635 25 1 0 2.816166 -3.952725 4.431883 26 1 0 4.234642 -3.816443 3.364401 27 1 0 1.473899 -2.554127 2.859852 28 35 0 -0.069400 2.528152 2.130598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529490 0.000000 3 C 2.596648 1.446078 0.000000 4 H 2.888101 2.137656 1.094816 0.000000 5 H 3.527816 2.119407 1.093831 1.790264 0.000000 6 H 2.190895 1.088882 2.147443 3.068291 2.424113 7 C 1.540654 2.548876 3.906840 4.263207 4.660740 8 H 2.187778 2.747234 4.170660 4.761891 4.763593 9 H 2.191717 2.892865 4.216042 4.438510 4.862613 10 H 2.172018 3.485665 4.744360 5.006032 5.596551 11 C 1.538789 2.541804 3.061518 2.761340 4.071290 12 H 2.175218 3.488849 4.110232 3.818818 5.141642 13 H 2.174824 2.769905 3.267582 2.817654 4.112108 14 H 2.195535 2.843762 2.832343 2.302740 3.875061 15 C 1.556952 2.457145 3.142802 3.580692 4.091517 16 H 2.197726 2.752543 3.579548 4.261052 4.342538 17 H 2.177617 3.419556 4.112303 4.373716 5.115725 18 H 2.214438 2.658715 2.801811 3.188904 3.746755 19 H 2.996043 2.219638 1.241248 1.839650 1.858613 20 O 4.010654 3.526905 2.684655 3.113516 3.125807 21 C 4.540368 3.897530 3.306082 4.047209 3.470438 22 H 4.947970 4.579778 4.212762 4.934980 4.501334 23 C 5.892100 5.002566 4.170461 4.856377 3.962277 24 H 5.911272 4.811639 3.816546 4.454074 3.364892 25 H 6.509404 5.597905 4.949769 5.750327 4.658985 26 H 6.556664 5.787082 4.834766 5.348117 4.711829 27 H 4.050332 3.258455 2.971762 3.922763 3.048991 28 Br 3.182448 2.408233 3.127338 3.326345 3.200214 6 7 8 9 10 6 H 0.000000 7 C 2.727020 0.000000 8 H 2.472721 1.097244 0.000000 9 H 3.131433 1.092211 1.770702 0.000000 10 H 3.714578 1.096762 1.772125 1.779715 0.000000 11 C 3.496514 2.520441 3.483638 2.749129 2.793770 12 H 4.331837 2.693817 3.734075 2.964397 2.519619 13 H 3.730384 2.828752 3.804295 2.619736 3.261111 14 H 3.877943 3.484641 4.345228 3.798945 3.751084 15 C 2.805906 2.498464 2.776099 3.471953 2.675286 16 H 2.657873 2.681205 2.505004 3.725788 2.910223 17 H 3.817261 2.759046 3.186886 3.738239 2.479944 18 H 3.113924 3.473208 3.752404 4.352785 3.724716 19 H 2.713219 4.416451 4.610569 4.967268 5.091897 20 O 3.854848 5.410168 5.536677 6.122307 5.912230 21 C 3.835015 5.723129 5.580755 6.497157 6.274018 22 H 4.452344 6.013179 5.809591 6.905529 6.409443 23 C 4.867509 7.077662 6.884089 7.762279 7.717174 24 H 4.716255 7.119213 6.966404 7.670446 7.870163 25 H 5.262221 7.543978 7.198690 8.253487 8.188463 26 H 5.785291 7.834308 7.729760 8.544186 8.399230 27 H 2.945091 5.052577 4.763376 5.793263 5.704020 28 Br 2.654869 3.310249 3.550586 2.770209 4.333581 11 12 13 14 15 11 C 0.000000 12 H 1.096247 0.000000 13 H 1.095189 1.778865 0.000000 14 H 1.095068 1.768862 1.776510 0.000000 15 C 2.530038 2.819849 3.486560 2.737808 0.000000 16 H 3.486703 3.775503 4.336896 3.786024 1.097273 17 H 2.707560 2.551053 3.746256 2.961664 1.097264 18 H 2.858657 3.299330 3.822231 2.631223 1.094438 19 H 3.515004 4.422051 4.027706 3.056740 2.892026 20 O 4.497160 5.222147 5.193614 3.883254 3.349166 21 C 5.382352 6.100800 6.071186 4.966943 3.758416 22 H 5.843358 6.406537 6.657369 5.466586 3.857852 23 C 6.675384 7.479255 7.245043 6.186607 5.265798 24 H 6.619945 7.528475 7.036914 6.130614 5.567038 25 H 7.455463 8.238400 8.030296 7.068542 5.831555 26 H 7.173835 7.927537 7.788303 6.549783 5.830898 27 H 5.132566 5.891517 5.744016 4.933479 3.446074 28 Br 3.601391 4.461480 3.014297 4.181347 4.603189 16 17 18 19 20 16 H 0.000000 17 H 1.771157 0.000000 18 H 1.770836 1.790939 0.000000 19 H 3.284396 3.841070 2.177355 0.000000 20 O 3.627230 4.129781 2.348531 1.446078 0.000000 21 C 3.621151 4.618271 2.961110 2.221512 1.376355 22 H 3.573809 4.545602 3.113425 3.102854 2.075096 23 C 5.105052 6.150955 4.456197 3.229582 2.437470 24 H 5.493987 6.531667 4.795055 3.114777 2.732595 25 H 5.474996 6.719072 5.139166 4.095938 3.386109 26 H 5.780497 6.611748 4.901598 3.788053 2.707809 27 H 3.104620 4.426563 2.933304 2.207701 2.080535 28 Br 4.865870 5.353467 4.988668 4.307326 5.734952 21 22 23 24 25 21 C 0.000000 22 H 1.116329 0.000000 23 C 1.541647 2.156147 0.000000 24 H 2.181725 3.077521 1.098035 0.000000 25 H 2.207857 2.479816 1.099937 1.779946 0.000000 26 H 2.179438 2.531209 1.097991 1.770626 1.780495 27 H 1.120647 1.762836 2.154276 2.508632 2.495805 28 Br 6.093829 6.881391 6.927810 6.458664 7.458162 26 27 28 26 H 0.000000 27 H 3.077290 0.000000 28 Br 7.765368 5.361264 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 -0.559991 1.435038 -0.054676 2 6 0 -0.217890 -0.050508 -0.179017 3 6 0 0.643817 -0.710257 0.776668 4 1 0 0.336887 -0.571988 1.818444 5 1 0 0.761675 -1.776764 0.564205 6 1 0 -0.083401 -0.362077 -1.213668 7 6 0 -1.641872 1.870549 -1.061392 8 1 0 -1.378835 1.557860 -2.079715 9 1 0 -2.614736 1.438237 -0.817326 10 1 0 -1.730694 2.963708 -1.059805 11 6 0 -0.995683 1.805335 1.373933 12 1 0 -1.286364 2.861413 1.418215 13 1 0 -1.853097 1.195288 1.677448 14 1 0 -0.188794 1.652410 2.098307 15 6 0 0.749686 2.195686 -0.415594 16 1 0 1.001330 2.050398 -1.473693 17 1 0 0.595070 3.270128 -0.255412 18 1 0 1.601586 1.854445 0.180742 19 1 0 1.792203 -0.240385 0.743080 20 8 0 3.166296 0.208688 0.779709 21 6 0 3.668740 -0.171592 -0.443929 22 1 0 4.244276 0.647262 -0.938324 23 6 0 4.595372 -1.401069 -0.363831 24 1 0 4.047635 -2.267072 0.030759 25 1 0 5.010473 -1.675954 -1.344643 26 1 0 5.431764 -1.201095 0.318843 27 1 0 2.860966 -0.418294 -1.180468 28 35 0 -2.323754 -1.213889 -0.071932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1225780 0.3983557 0.3273571 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 818.9628831674 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.45D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/536142/Gau-3182.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= 12632112. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1514 249. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-14 for 1552 1493. Error on total polarization charges = 0.01147 SCF Done: E(RB3LYP) = -2962.70055462 A.U. after 1 cycles NFock= 1 Conv=0.13D-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 0.19728588D+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= 24.8520, EpsInf= 1.8526) 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= 24.8520, EpsInf= 1.8526) 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=218439523. 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= 3.21D+02 1.52D+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= 4.18D+01 1.26D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 7.93D-01 9.17D-02. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.81D-03 4.25D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.79D-06 1.55D-04. 41 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 1.19D-09 3.29D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 7.84D-13 8.15D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 6.38D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 465 with 87 vectors. Isotropic polarizability for W= 0.000000 180.15 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 -- -482.83123 -61.79310 -56.31237 -56.31051 -56.31045 Alpha occ. eigenvalues -- -19.02915 -10.22537 -10.19467 -10.18176 -10.16170 Alpha occ. eigenvalues -- -10.16026 -10.15937 -10.14609 -10.13995 -8.50300 Alpha occ. eigenvalues -- -6.45220 -6.44644 -6.44626 -2.56859 -2.56708 Alpha occ. eigenvalues -- -2.56694 -2.56236 -2.56236 -0.89130 -0.81854 Alpha occ. eigenvalues -- -0.72984 -0.69117 -0.67833 -0.67396 -0.66133 Alpha occ. eigenvalues -- -0.59894 -0.55154 -0.51266 -0.45538 -0.43520 Alpha occ. eigenvalues -- -0.42713 -0.42295 -0.40291 -0.39257 -0.38246 Alpha occ. eigenvalues -- -0.36790 -0.36152 -0.35772 -0.35002 -0.34431 Alpha occ. eigenvalues -- -0.32496 -0.32082 -0.31428 -0.31013 -0.29709 Alpha occ. eigenvalues -- -0.25548 -0.23207 -0.23022 -0.17385 -0.16341 Alpha virt. eigenvalues -- -0.02326 0.09173 0.12425 0.13632 0.14431 Alpha virt. eigenvalues -- 0.15124 0.16009 0.16662 0.17487 0.17954 Alpha virt. eigenvalues -- 0.18477 0.19035 0.20338 0.20575 0.21232 Alpha virt. eigenvalues -- 0.21743 0.22766 0.23752 0.23866 0.25709 Alpha virt. eigenvalues -- 0.26314 0.27280 0.27647 0.28772 0.30361 Alpha virt. eigenvalues -- 0.32629 0.35789 0.45367 0.47302 0.49532 Alpha virt. eigenvalues -- 0.49992 0.51275 0.51394 0.51898 0.53709 Alpha virt. eigenvalues -- 0.54030 0.55641 0.57245 0.59178 0.59342 Alpha virt. eigenvalues -- 0.60716 0.61226 0.61791 0.64092 0.65531 Alpha virt. eigenvalues -- 0.66810 0.68652 0.70279 0.71524 0.75882 Alpha virt. eigenvalues -- 0.76471 0.77452 0.79157 0.84148 0.85444 Alpha virt. eigenvalues -- 0.86125 0.87362 0.89050 0.89642 0.90058 Alpha virt. eigenvalues -- 0.90740 0.92139 0.92529 0.92664 0.93495 Alpha virt. eigenvalues -- 0.94194 0.94523 0.95493 0.96189 0.96445 Alpha virt. eigenvalues -- 0.98664 1.00154 1.01010 1.02034 1.03096 Alpha virt. eigenvalues -- 1.04088 1.06071 1.09227 1.10872 1.18495 Alpha virt. eigenvalues -- 1.22205 1.34165 1.36485 1.40841 1.43692 Alpha virt. eigenvalues -- 1.48489 1.49496 1.51398 1.54448 1.55723 Alpha virt. eigenvalues -- 1.62630 1.63649 1.65913 1.69633 1.72677 Alpha virt. eigenvalues -- 1.74183 1.79179 1.82268 1.84993 1.85512 Alpha virt. eigenvalues -- 1.90079 1.90880 1.91331 1.94878 1.96627 Alpha virt. eigenvalues -- 1.99117 2.01800 2.06565 2.09465 2.11454 Alpha virt. eigenvalues -- 2.13076 2.15680 2.19016 2.21618 2.22173 Alpha virt. eigenvalues -- 2.24509 2.25479 2.27704 2.28263 2.28619 Alpha virt. eigenvalues -- 2.29822 2.31522 2.34794 2.42973 2.46614 Alpha virt. eigenvalues -- 2.50503 2.51662 2.52512 2.59099 2.70862 Alpha virt. eigenvalues -- 2.72891 2.74776 2.77474 2.80666 2.92109 Alpha virt. eigenvalues -- 3.98519 4.16336 4.19963 4.30571 4.32622 Alpha virt. eigenvalues -- 4.37702 4.44412 4.50721 4.69540 8.70902 Alpha virt. eigenvalues -- 73.45286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.763819 0.381661 -0.042672 -0.009655 0.004937 -0.040540 2 C 0.381661 4.990559 0.408335 -0.032531 -0.025967 0.359889 3 C -0.042672 0.408335 5.436742 0.365059 0.360790 -0.047773 4 H -0.009655 -0.032531 0.365059 0.580161 -0.035872 0.005447 5 H 0.004937 -0.025967 0.360790 -0.035872 0.585317 -0.006232 6 H -0.040540 0.359889 -0.047773 0.005447 -0.006232 0.581861 7 C 0.384707 -0.050015 0.004610 -0.000005 -0.000159 -0.006173 8 H -0.028501 -0.005755 0.000015 0.000002 -0.000006 0.005546 9 H -0.027396 -0.004732 0.000063 0.000008 0.000001 0.000002 10 H -0.030602 0.005096 -0.000140 -0.000002 0.000002 -0.000109 11 C 0.383136 -0.054003 -0.008235 0.004283 0.000072 0.005909 12 H -0.029394 0.005413 0.000103 -0.000066 -0.000001 -0.000157 13 H -0.030089 -0.005810 -0.000490 0.001037 -0.000045 0.000068 14 H -0.027523 -0.005929 0.002891 0.001443 -0.000052 -0.000080 15 C 0.366735 -0.052736 -0.008377 0.000290 -0.000041 -0.003087 16 H -0.031138 -0.003559 -0.000181 0.000021 -0.000024 0.003414 17 H -0.028627 0.005373 0.000421 -0.000042 0.000001 -0.000156 18 H -0.022954 -0.009108 0.005818 0.000043 0.000126 -0.000535 19 H -0.001736 -0.012182 0.181119 -0.016972 -0.017502 -0.001571 20 O 0.000219 -0.003248 -0.097231 0.000208 0.000005 -0.000222 21 C -0.000252 -0.001073 0.005814 0.000131 0.000097 0.000010 22 H 0.000025 -0.000072 -0.001038 -0.000012 -0.000007 -0.000021 23 C 0.000002 -0.000051 -0.000845 0.000003 0.000172 -0.000021 24 H 0.000000 0.000016 0.000016 -0.000023 0.000338 -0.000003 25 H 0.000000 0.000003 0.000050 0.000000 -0.000018 0.000002 26 H -0.000000 0.000002 0.000058 0.000001 0.000000 0.000000 27 H -0.000218 0.003469 0.014652 0.000111 -0.000031 0.002346 28 Br -0.026419 0.113302 -0.039080 -0.003041 -0.000650 -0.024203 7 8 9 10 11 12 1 C 0.384707 -0.028501 -0.027396 -0.030602 0.383136 -0.029394 2 C -0.050015 -0.005755 -0.004732 0.005096 -0.054003 0.005413 3 C 0.004610 0.000015 0.000063 -0.000140 -0.008235 0.000103 4 H -0.000005 0.000002 0.000008 -0.000002 0.004283 -0.000066 5 H -0.000159 -0.000006 0.000001 0.000002 0.000072 -0.000001 6 H -0.006173 0.005546 0.000002 -0.000109 0.005909 -0.000157 7 C 5.176771 0.364151 0.363055 0.359631 -0.060624 -0.005756 8 H 0.364151 0.584049 -0.029024 -0.030850 0.005659 0.000023 9 H 0.363055 -0.029024 0.551353 -0.028414 -0.004459 0.000001 10 H 0.359631 -0.030850 -0.028414 0.593430 -0.004949 0.004121 11 C -0.060624 0.005659 -0.004459 -0.004949 5.169757 0.365478 12 H -0.005756 0.000023 0.000001 0.004121 0.365478 0.582406 13 H -0.004278 -0.000058 0.003151 -0.000109 0.363118 -0.028571 14 H 0.005452 -0.000191 -0.000013 -0.000056 0.366871 -0.030655 15 C -0.060890 -0.004351 0.005456 -0.005406 -0.057290 -0.004313 16 H -0.006218 0.004510 0.000001 -0.000097 0.005868 -0.000064 17 H -0.005513 -0.000203 -0.000045 0.004185 -0.006184 0.003719 18 H 0.004518 -0.000039 -0.000157 0.000054 -0.003935 -0.000111 19 H -0.000002 -0.000005 -0.000001 -0.000002 -0.000325 -0.000002 20 O -0.000008 -0.000000 0.000000 -0.000000 -0.000025 0.000000 21 C -0.000001 -0.000001 0.000000 0.000000 0.000001 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 27 H 0.000009 -0.000000 -0.000000 0.000000 0.000009 -0.000000 28 Br -0.015792 0.000297 0.014755 0.000833 -0.012227 0.000116 13 14 15 16 17 18 1 C -0.030089 -0.027523 0.366735 -0.031138 -0.028627 -0.022954 2 C -0.005810 -0.005929 -0.052736 -0.003559 0.005373 -0.009108 3 C -0.000490 0.002891 -0.008377 -0.000181 0.000421 0.005818 4 H 0.001037 0.001443 0.000290 0.000021 -0.000042 0.000043 5 H -0.000045 -0.000052 -0.000041 -0.000024 0.000001 0.000126 6 H 0.000068 -0.000080 -0.003087 0.003414 -0.000156 -0.000535 7 C -0.004278 0.005452 -0.060890 -0.006218 -0.005513 0.004518 8 H -0.000058 -0.000191 -0.004351 0.004510 -0.000203 -0.000039 9 H 0.003151 -0.000013 0.005456 0.000001 -0.000045 -0.000157 10 H -0.000109 -0.000056 -0.005406 -0.000097 0.004185 0.000054 11 C 0.363118 0.366871 -0.057290 0.005868 -0.006184 -0.003935 12 H -0.028571 -0.030655 -0.004313 -0.000064 0.003719 -0.000111 13 H 0.560770 -0.029625 0.005392 -0.000191 0.000022 -0.000050 14 H -0.029625 0.571982 -0.004205 -0.000011 -0.000108 0.003099 15 C 0.005392 -0.004205 5.275420 0.365582 0.353676 0.312472 16 H -0.000191 -0.000011 0.365582 0.587545 -0.031514 -0.029129 17 H 0.000022 -0.000108 0.353676 -0.031514 0.588465 -0.020236 18 H -0.000050 0.003099 0.312472 -0.029129 -0.020236 0.544987 19 H 0.000062 0.000084 0.002624 -0.000027 -0.000109 -0.004570 20 O 0.000000 -0.000029 -0.014939 -0.000247 0.000136 0.043246 21 C -0.000000 -0.000006 0.000036 0.000093 0.000040 0.001099 22 H -0.000000 -0.000000 0.001233 0.000101 -0.000046 -0.003170 23 C -0.000000 0.000000 -0.000100 -0.000002 -0.000000 0.000599 24 H -0.000000 -0.000000 0.000003 0.000000 -0.000000 -0.000023 25 H -0.000000 0.000000 0.000005 0.000000 -0.000000 -0.000025 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 27 H -0.000000 0.000004 -0.000111 0.001089 0.000040 -0.000527 28 Br 0.014475 0.000178 0.002746 -0.000037 -0.000054 0.000005 19 20 21 22 23 24 1 C -0.001736 0.000219 -0.000252 0.000025 0.000002 0.000000 2 C -0.012182 -0.003248 -0.001073 -0.000072 -0.000051 0.000016 3 C 0.181119 -0.097231 0.005814 -0.001038 -0.000845 0.000016 4 H -0.016972 0.000208 0.000131 -0.000012 0.000003 -0.000023 5 H -0.017502 0.000005 0.000097 -0.000007 0.000172 0.000338 6 H -0.001571 -0.000222 0.000010 -0.000021 -0.000021 -0.000003 7 C -0.000002 -0.000008 -0.000001 0.000000 -0.000000 -0.000000 8 H -0.000005 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 9 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 0.000000 11 C -0.000325 -0.000025 0.000001 0.000000 -0.000000 0.000000 12 H -0.000002 0.000000 0.000000 0.000000 -0.000000 0.000000 13 H 0.000062 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 14 H 0.000084 -0.000029 -0.000006 -0.000000 0.000000 -0.000000 15 C 0.002624 -0.014939 0.000036 0.001233 -0.000100 0.000003 16 H -0.000027 -0.000247 0.000093 0.000101 -0.000002 0.000000 17 H -0.000109 0.000136 0.000040 -0.000046 -0.000000 -0.000000 18 H -0.004570 0.043246 0.001099 -0.003170 0.000599 -0.000023 19 H 0.463980 0.135532 -0.022069 0.005584 0.000554 0.001427 20 O 0.135532 8.501759 0.286216 -0.044870 -0.064557 0.004286 21 C -0.022069 0.286216 4.740675 0.351816 0.350550 -0.029463 22 H 0.005584 -0.044870 0.351816 0.782329 -0.072888 0.007313 23 C 0.000554 -0.064557 0.350550 -0.072888 5.267067 0.360323 24 H 0.001427 0.004286 -0.029463 0.007313 0.360323 0.608793 25 H -0.000078 0.004175 -0.018828 0.005310 0.306453 -0.028010 26 H -0.000323 0.004356 -0.030192 -0.007663 0.359271 -0.036528 27 H -0.022150 -0.056042 0.325871 -0.074502 -0.063926 -0.008320 28 Br 0.001269 -0.000037 -0.000006 -0.000001 0.000000 -0.000001 25 26 27 28 1 C 0.000000 -0.000000 -0.000218 -0.026419 2 C 0.000003 0.000002 0.003469 0.113302 3 C 0.000050 0.000058 0.014652 -0.039080 4 H 0.000000 0.000001 0.000111 -0.003041 5 H -0.000018 0.000000 -0.000031 -0.000650 6 H 0.000002 0.000000 0.002346 -0.024203 7 C 0.000000 0.000000 0.000009 -0.015792 8 H -0.000000 -0.000000 -0.000000 0.000297 9 H -0.000000 -0.000000 -0.000000 0.014755 10 H -0.000000 0.000000 0.000000 0.000833 11 C 0.000000 -0.000000 0.000009 -0.012227 12 H -0.000000 0.000000 -0.000000 0.000116 13 H -0.000000 0.000000 -0.000000 0.014475 14 H 0.000000 0.000000 0.000004 0.000178 15 C 0.000005 0.000000 -0.000111 0.002746 16 H 0.000000 0.000000 0.001089 -0.000037 17 H -0.000000 0.000000 0.000040 -0.000054 18 H -0.000025 -0.000003 -0.000527 0.000005 19 H -0.000078 -0.000323 -0.022150 0.001269 20 O 0.004175 0.004356 -0.056042 -0.000037 21 C -0.018828 -0.030192 0.325871 -0.000006 22 H 0.005310 -0.007663 -0.074502 -0.000001 23 C 0.306453 0.359271 -0.063926 0.000000 24 H -0.028010 -0.036528 -0.008320 -0.000001 25 H 0.651391 -0.030054 0.004103 0.000000 26 H -0.030054 0.614449 0.008095 0.000000 27 H 0.004103 0.008095 0.826078 0.000086 28 Br 0.000000 0.000000 0.000086 35.528341 Mulliken charges: 1 1 C 0.092477 2 C -0.006345 3 C -0.540494 4 H 0.139973 5 H 0.134750 6 H 0.166391 7 C -0.447467 8 H 0.134731 9 H 0.156396 10 H 0.133384 11 C -0.457906 12 H 0.137710 13 H 0.151222 14 H 0.146479 15 C -0.475824 16 H 0.134214 17 H 0.136759 18 H 0.178508 19 H 0.307390 20 O -0.698687 21 C 0.039441 22 H 0.050579 23 C -0.442603 24 H 0.119856 25 H 0.105521 26 H 0.118530 27 H 0.039867 28 Br -0.554853 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092477 2 C 0.160045 3 C 0.041619 7 C -0.022956 11 C -0.022495 15 C -0.026343 20 O -0.698687 21 C 0.129888 23 C -0.098696 28 Br -0.554853 APT charges: 1 1 C 0.026962 2 C 1.401654 3 C -0.867784 4 H 0.072325 5 H 0.049113 6 H -0.095338 7 C 0.068293 8 H -0.041942 9 H 0.007175 10 H -0.048512 11 C 0.056374 12 H -0.036900 13 H 0.000000 14 H -0.024709 15 C 0.007537 16 H -0.038054 17 H -0.052742 18 H 0.083877 19 H 0.963627 20 O -1.595644 21 C 0.922864 22 H -0.276957 23 C 0.069543 24 H -0.060634 25 H -0.105346 26 H -0.068537 27 H -0.181410 28 Br -1.234834 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026962 2 C 1.306316 3 C 0.217282 7 C -0.014986 11 C -0.005235 15 C 0.000617 20 O -1.595644 21 C 0.464497 23 C -0.164975 28 Br -1.234834 Electronic spatial extent (au): = 3410.2475 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1848 Y= 3.1054 Z= -2.2314 Tot= 4.9765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -129.4300 YY= -86.7886 ZZ= -83.8971 XY= -9.0307 XZ= -7.0972 YZ= -0.6407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.3914 YY= 13.2500 ZZ= 16.1414 XY= -9.0307 XZ= -7.0972 YZ= -0.6407 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -146.5581 YYY= -23.8199 ZZZ= -1.8483 XYY= -18.9829 XXY= 7.1521 XXZ= -17.4090 XZZ= -29.0775 YZZ= -11.7841 YYZ= 1.3810 XYZ= -2.1528 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3431.4839 YYYY= -1032.3410 ZZZZ= -367.1648 XXXY= 76.9635 XXXZ= -45.8674 YYYX= 77.0542 YYYZ= 3.9241 ZZZX= 9.3522 ZZZY= 2.1034 XXYY= -714.8384 XXZZ= -586.4311 YYZZ= -240.6247 XXYZ= -9.3023 YYXZ= 4.6861 ZZXY= 28.4353 N-N= 8.189628831674D+02 E-N=-8.697253601371D+03 KE= 2.943146570849D+03 Exact polarizability: 257.415 19.341 152.869 5.529 -0.604 130.155 Approx polarizability: 291.923 33.656 165.688 19.685 3.578 152.453 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 --- -536.9375 -5.2078 0.0058 0.0062 0.0135 9.1894 Low frequencies --- 14.7766 33.3574 45.1757 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 715.5861721 53.9603857 55.5285160 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 -- -536.9372 32.9255 44.7641 Red. masses -- 2.2744 2.9646 3.3936 Frc consts -- 0.3863 0.0019 0.0040 IR Inten -- 5470.4563 0.9346 1.5547 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.02 0.00 0.01 0.05 -0.05 -0.02 2 6 0.20 0.04 0.04 -0.04 0.00 -0.05 -0.00 -0.06 0.01 3 6 0.09 0.08 -0.04 0.00 -0.03 -0.12 -0.04 -0.08 0.04 4 1 0.28 0.16 0.00 0.04 -0.08 -0.10 -0.05 -0.05 0.03 5 1 0.22 0.09 -0.02 0.01 -0.02 -0.17 -0.07 -0.08 0.06 6 1 0.03 -0.02 0.04 -0.08 0.04 -0.07 -0.00 -0.09 0.02 7 6 0.01 -0.02 0.01 -0.08 0.04 0.09 0.10 -0.03 -0.07 8 1 0.01 -0.02 0.00 -0.16 0.06 0.07 0.14 -0.05 -0.06 9 1 0.02 -0.03 0.01 -0.07 0.04 0.14 0.08 -0.00 -0.11 10 1 0.00 -0.02 0.00 -0.07 0.04 0.13 0.13 -0.03 -0.09 11 6 0.01 0.00 -0.00 0.07 -0.04 0.05 0.01 -0.01 -0.05 12 1 -0.01 -0.00 0.00 0.08 -0.04 0.10 0.05 0.00 -0.08 13 1 0.01 -0.02 -0.02 0.08 -0.04 0.08 -0.03 0.03 -0.07 14 1 -0.00 0.01 0.01 0.11 -0.07 -0.01 -0.02 -0.03 -0.01 15 6 -0.00 0.05 -0.00 -0.04 -0.00 -0.05 0.09 -0.10 0.01 16 1 0.03 -0.00 0.01 -0.11 0.02 -0.07 0.13 -0.13 0.03 17 1 -0.02 0.05 -0.06 -0.02 -0.00 -0.02 0.11 -0.09 -0.03 18 1 -0.02 0.11 0.03 -0.01 -0.02 -0.11 0.05 -0.10 0.06 19 1 0.78 0.26 0.02 0.00 -0.01 -0.13 -0.03 -0.11 0.05 20 8 -0.16 -0.06 0.00 -0.02 0.01 -0.10 -0.02 -0.11 0.08 21 6 -0.00 -0.02 -0.04 0.08 -0.09 -0.03 -0.04 0.06 0.02 22 1 -0.02 0.06 0.16 0.01 -0.09 -0.11 -0.22 0.19 0.02 23 6 -0.01 0.01 0.01 0.23 0.04 0.19 0.19 0.22 -0.11 24 1 -0.01 -0.00 -0.02 0.32 0.03 0.30 0.37 0.10 -0.13 25 1 0.01 0.03 0.02 0.30 -0.06 0.25 0.18 0.36 -0.16 26 1 -0.02 0.00 0.02 0.18 0.24 0.19 0.19 0.34 -0.15 27 1 0.03 0.04 -0.03 0.14 -0.29 -0.03 -0.05 -0.04 0.06 28 35 -0.03 -0.02 -0.00 -0.04 0.01 0.00 -0.06 0.03 0.02 4 5 6 A A A Frequencies -- 55.8030 81.7176 117.4126 Red. masses -- 2.2921 3.1526 4.1018 Frc consts -- 0.0042 0.0124 0.0333 IR Inten -- 2.3155 3.8037 15.9520 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 0.06 -0.01 0.02 0.08 -0.08 0.01 2 6 -0.01 -0.03 -0.07 0.02 -0.03 0.05 0.05 -0.08 -0.04 3 6 0.02 -0.06 -0.12 -0.03 -0.02 0.09 0.05 -0.11 -0.05 4 1 0.03 -0.11 -0.11 -0.07 -0.02 0.08 0.03 -0.16 -0.05 5 1 0.03 -0.05 -0.17 -0.01 -0.02 0.10 0.10 -0.09 -0.10 6 1 -0.06 -0.02 -0.09 0.05 -0.04 0.06 0.03 -0.07 -0.04 7 6 -0.02 0.00 0.02 -0.03 -0.01 0.13 0.16 -0.02 -0.06 8 1 -0.06 0.02 0.00 -0.18 -0.09 0.11 0.26 0.04 -0.05 9 1 -0.01 0.01 0.05 -0.03 0.07 0.27 0.14 -0.05 -0.18 10 1 -0.01 0.00 0.05 0.04 -0.01 0.07 0.15 -0.03 -0.00 11 6 0.09 -0.05 -0.01 0.23 0.05 0.05 -0.02 -0.16 -0.00 12 1 0.12 -0.04 0.03 0.25 0.06 0.04 -0.01 -0.16 0.04 13 1 0.09 -0.03 0.02 0.25 0.08 0.17 -0.04 -0.17 -0.10 14 1 0.12 -0.08 -0.05 0.31 0.07 -0.03 -0.07 -0.21 0.04 15 6 0.02 -0.05 -0.08 0.05 -0.08 -0.15 0.10 -0.05 0.13 16 1 -0.01 -0.06 -0.08 -0.05 -0.15 -0.17 0.13 0.06 0.12 17 1 0.03 -0.04 -0.09 0.10 -0.06 -0.21 0.08 -0.06 0.22 18 1 0.02 -0.04 -0.08 0.09 -0.06 -0.19 0.09 -0.10 0.11 19 1 0.01 -0.04 -0.08 -0.04 0.01 0.12 0.00 -0.00 -0.03 20 8 -0.00 0.02 0.07 -0.07 0.08 0.03 -0.07 0.23 -0.13 21 6 0.13 0.15 0.08 -0.15 0.02 0.01 -0.09 0.04 -0.08 22 1 0.33 0.16 0.32 -0.24 0.01 -0.09 -0.09 -0.04 -0.21 23 6 -0.07 0.00 0.01 -0.09 0.07 0.02 -0.12 0.04 0.11 24 1 -0.26 0.01 -0.25 -0.02 0.07 0.14 -0.13 0.12 0.29 25 1 0.06 0.12 0.02 -0.17 0.01 0.00 -0.15 -0.16 0.16 26 1 -0.15 -0.25 0.18 -0.04 0.15 -0.07 -0.10 0.14 0.05 27 1 0.21 0.41 -0.09 -0.21 -0.06 0.10 -0.11 -0.06 -0.03 28 35 -0.03 0.01 0.02 0.00 -0.01 -0.05 -0.02 0.03 0.02 7 8 9 A A A Frequencies -- 137.8027 152.4987 183.9659 Red. masses -- 4.9270 4.0198 2.9414 Frc consts -- 0.0551 0.0551 0.0587 IR Inten -- 6.5163 6.2672 16.2274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.07 -0.05 -0.12 0.03 0.01 -0.01 -0.03 2 6 -0.01 -0.01 -0.15 0.03 -0.11 0.09 0.09 0.02 -0.05 3 6 -0.01 -0.06 -0.21 0.05 -0.04 0.11 0.10 0.05 -0.02 4 1 -0.07 -0.21 -0.21 0.10 0.03 0.12 0.02 -0.01 -0.04 5 1 0.07 -0.02 -0.33 0.08 -0.05 0.18 0.18 0.06 -0.05 6 1 -0.02 0.06 -0.18 0.10 -0.12 0.10 0.06 -0.01 -0.04 7 6 -0.07 0.03 -0.02 -0.10 -0.23 0.03 -0.03 -0.06 -0.00 8 1 -0.06 0.14 -0.05 -0.22 -0.48 0.07 -0.04 -0.05 -0.01 9 1 -0.04 -0.04 -0.05 -0.13 -0.06 0.20 -0.00 -0.09 0.03 10 1 -0.13 0.02 0.08 0.02 -0.22 -0.20 -0.07 -0.06 -0.01 11 6 -0.01 -0.12 -0.04 -0.06 -0.11 0.02 0.03 -0.10 -0.00 12 1 -0.00 -0.12 0.05 -0.22 -0.15 -0.03 -0.14 -0.15 0.02 13 1 0.01 -0.14 -0.06 0.04 -0.22 0.08 0.14 -0.24 0.03 14 1 0.01 -0.17 -0.07 -0.01 0.05 0.00 0.09 0.02 -0.05 15 6 -0.06 0.04 -0.05 -0.12 -0.05 -0.04 -0.04 0.08 -0.03 16 1 -0.02 0.05 -0.04 -0.16 -0.05 -0.05 -0.05 0.15 -0.04 17 1 -0.11 0.04 -0.06 -0.17 -0.06 -0.05 -0.10 0.06 0.03 18 1 -0.08 0.08 -0.01 -0.08 0.00 -0.07 -0.01 0.11 -0.05 19 1 0.02 0.02 -0.01 0.12 -0.01 0.03 0.02 0.09 0.09 20 8 -0.13 -0.12 0.14 -0.02 -0.01 -0.04 0.21 0.06 0.12 21 6 -0.21 -0.07 0.08 0.05 0.01 -0.03 -0.01 -0.03 0.07 22 1 -0.37 -0.01 0.01 0.10 0.02 0.06 -0.10 -0.07 -0.12 23 6 -0.06 0.04 0.00 0.02 -0.01 -0.01 0.01 -0.03 -0.05 24 1 0.08 -0.01 0.10 -0.04 -0.02 -0.11 0.12 0.05 0.28 25 1 -0.16 0.06 -0.04 0.10 0.04 0.02 -0.35 -0.19 -0.15 26 1 0.00 0.15 -0.11 -0.04 -0.06 0.08 0.26 0.05 -0.37 27 1 -0.27 -0.17 0.19 0.09 0.07 -0.08 -0.15 -0.09 0.24 28 35 0.11 0.05 0.05 0.03 0.12 -0.03 -0.07 0.00 -0.00 10 11 12 A A A Frequencies -- 232.5675 252.0054 280.6217 Red. masses -- 1.2602 1.1789 1.7231 Frc consts -- 0.0402 0.0441 0.0799 IR Inten -- 1.8134 2.3777 24.2619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.00 -0.02 -0.02 0.03 0.01 0.00 2 6 -0.01 -0.01 0.03 0.00 -0.02 0.00 0.04 0.01 0.01 3 6 0.06 -0.01 -0.03 -0.02 0.04 0.07 -0.02 -0.09 0.01 4 1 0.09 -0.10 -0.01 -0.04 0.13 0.05 -0.07 -0.17 0.00 5 1 0.13 0.01 -0.10 -0.04 0.02 0.16 -0.05 -0.07 -0.08 6 1 -0.03 0.02 0.02 0.04 -0.06 0.02 0.05 0.02 0.01 7 6 -0.02 -0.02 0.02 -0.00 0.02 0.00 0.01 -0.12 -0.03 8 1 0.04 0.09 0.01 0.24 0.49 -0.08 0.12 -0.06 -0.02 9 1 0.00 -0.12 -0.05 0.10 -0.38 -0.29 0.07 -0.30 -0.10 10 1 -0.11 -0.03 0.11 -0.34 -0.01 0.41 -0.18 -0.14 -0.01 11 6 -0.04 0.05 0.01 0.02 -0.07 0.00 0.08 0.05 0.00 12 1 0.39 0.17 0.05 -0.06 -0.09 0.04 0.36 0.13 0.04 13 1 -0.33 0.38 -0.13 0.09 -0.14 0.03 -0.08 0.27 -0.02 14 1 -0.19 -0.34 0.09 0.07 -0.01 -0.03 0.03 -0.18 0.01 15 6 -0.02 -0.07 -0.01 -0.01 -0.01 -0.04 -0.04 0.16 0.02 16 1 0.09 -0.31 0.05 0.03 -0.11 -0.01 -0.12 0.39 -0.03 17 1 -0.04 -0.03 -0.27 -0.05 0.01 -0.15 -0.11 0.11 0.25 18 1 -0.06 0.08 0.13 -0.03 0.08 0.03 0.02 0.10 -0.10 19 1 0.07 0.05 -0.01 -0.01 0.01 0.03 -0.09 -0.09 0.04 20 8 0.03 0.02 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 21 6 0.01 0.00 0.00 0.01 -0.00 -0.01 -0.02 -0.02 0.00 22 1 -0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.04 -0.02 -0.04 23 6 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 24 1 0.02 0.03 0.11 -0.01 -0.02 -0.07 -0.02 -0.08 -0.20 25 1 -0.11 -0.08 -0.03 0.07 0.04 0.01 0.19 0.14 0.04 26 1 0.07 0.02 -0.11 -0.04 -0.02 0.06 -0.13 -0.04 0.17 27 1 -0.02 -0.00 0.03 0.01 -0.00 -0.02 -0.03 -0.04 0.01 28 35 0.00 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.00 13 14 15 A A A Frequencies -- 295.1493 301.2557 328.5399 Red. masses -- 1.4553 1.2275 1.3798 Frc consts -- 0.0747 0.0656 0.0878 IR Inten -- 1.3132 24.3590 26.0272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.04 0.00 -0.01 -0.02 0.02 0.02 -0.02 2 6 -0.02 0.00 0.02 -0.00 -0.02 0.00 -0.01 0.01 -0.02 3 6 -0.01 -0.09 -0.06 -0.05 0.00 0.05 -0.07 0.01 0.04 4 1 0.02 -0.16 -0.04 -0.03 0.09 0.04 -0.10 0.07 0.02 5 1 -0.04 -0.07 -0.15 -0.10 -0.02 0.13 -0.13 -0.01 0.10 6 1 -0.05 0.06 -0.00 0.02 -0.05 0.02 0.02 -0.01 -0.01 7 6 0.01 -0.08 -0.01 -0.01 0.02 -0.00 0.03 0.00 -0.03 8 1 0.15 0.01 -0.01 -0.01 0.07 -0.02 -0.05 -0.19 0.01 9 1 0.06 -0.23 -0.12 -0.00 -0.01 -0.02 -0.02 0.15 0.07 10 1 -0.14 -0.09 0.03 -0.02 0.01 0.05 0.15 0.01 -0.20 11 6 0.02 0.11 0.03 0.01 -0.03 -0.02 0.06 -0.08 0.02 12 1 -0.25 0.04 -0.12 0.18 0.01 0.04 0.16 -0.06 0.15 13 1 0.21 -0.06 0.22 -0.10 0.09 -0.09 0.02 -0.05 -0.03 14 1 0.14 0.45 -0.03 -0.05 -0.21 0.00 0.06 -0.24 -0.02 15 6 -0.01 0.02 0.04 -0.01 0.02 -0.02 -0.02 0.09 0.01 16 1 0.10 -0.12 0.08 -0.16 0.27 -0.09 0.25 -0.23 0.12 17 1 -0.07 0.03 -0.13 0.06 -0.01 0.27 -0.24 0.12 -0.40 18 1 -0.05 0.13 0.16 0.06 -0.15 -0.20 -0.10 0.41 0.30 19 1 -0.02 -0.07 -0.06 0.01 -0.05 -0.01 -0.09 -0.03 -0.00 20 8 -0.04 -0.02 -0.01 -0.06 -0.04 -0.01 -0.02 -0.01 -0.02 21 6 0.03 0.03 0.00 0.06 0.04 0.00 0.02 0.01 -0.00 22 1 0.08 0.04 0.07 0.13 0.06 0.13 0.06 0.01 0.03 23 6 -0.00 0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 0.00 24 1 0.02 0.11 0.27 0.03 0.15 0.36 0.00 0.03 0.07 25 1 -0.24 -0.19 -0.04 -0.33 -0.26 -0.07 -0.05 -0.06 -0.01 26 1 0.16 0.05 -0.21 0.24 0.06 -0.31 0.05 0.00 -0.05 27 1 0.07 0.07 -0.06 0.12 0.13 -0.09 0.05 0.03 -0.05 28 35 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 373.4181 384.6933 416.2748 Red. masses -- 2.4143 2.1761 2.3662 Frc consts -- 0.1983 0.1897 0.2416 IR Inten -- 3.7532 1.3678 2.2544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 -0.02 -0.06 0.02 0.08 0.02 0.11 0.06 2 6 -0.11 -0.02 -0.03 -0.04 0.01 0.10 0.01 0.17 -0.03 3 6 0.03 0.17 -0.04 0.04 -0.04 0.00 -0.08 0.09 -0.05 4 1 0.10 0.25 -0.03 0.09 -0.21 0.04 -0.13 0.05 -0.06 5 1 0.12 0.15 0.09 0.11 0.00 -0.16 -0.15 0.09 -0.10 6 1 -0.13 -0.04 -0.02 -0.04 0.06 0.08 -0.01 0.23 -0.05 7 6 -0.02 -0.05 -0.12 0.13 0.07 -0.11 -0.00 -0.15 -0.01 8 1 0.11 -0.11 -0.06 0.37 0.01 -0.03 0.11 -0.27 0.06 9 1 -0.05 -0.05 -0.22 0.02 0.19 -0.34 0.09 -0.34 0.01 10 1 -0.03 -0.05 -0.20 0.26 0.08 -0.18 -0.24 -0.17 -0.19 11 6 0.16 0.00 0.05 -0.01 -0.03 0.12 -0.05 -0.06 0.10 12 1 0.31 0.04 0.11 -0.03 -0.04 0.23 -0.08 -0.08 0.28 13 1 0.16 0.11 0.28 0.03 -0.08 0.14 -0.05 -0.15 -0.08 14 1 0.32 -0.07 -0.15 0.05 -0.08 0.05 -0.10 -0.19 0.13 15 6 -0.04 -0.09 0.14 -0.11 0.00 -0.13 0.12 -0.06 -0.05 16 1 0.04 0.05 0.14 -0.37 -0.01 -0.19 -0.04 -0.15 -0.08 17 1 0.02 -0.10 0.29 -0.09 0.01 -0.12 0.34 -0.03 -0.07 18 1 -0.11 -0.21 0.16 0.02 0.02 -0.31 0.12 -0.21 -0.14 19 1 0.06 0.19 -0.08 0.03 0.04 0.01 -0.10 -0.00 -0.01 20 8 -0.00 -0.01 0.01 -0.01 0.01 0.01 -0.00 -0.02 -0.01 21 6 -0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 22 1 -0.02 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.01 0.00 23 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 24 1 -0.00 -0.00 -0.00 0.02 -0.02 -0.03 -0.01 0.02 0.03 25 1 0.00 0.01 0.00 -0.01 0.02 -0.03 0.00 -0.02 0.02 26 1 -0.01 0.01 0.01 0.02 -0.02 -0.02 -0.01 0.02 0.01 27 1 -0.02 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 -0.02 28 35 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 433.7483 496.2764 537.6293 Red. masses -- 2.9153 2.3796 2.6775 Frc consts -- 0.3232 0.3453 0.4560 IR Inten -- 57.1144 80.0731 50.6212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.10 0.06 -0.06 -0.05 -0.10 0.06 2 6 -0.00 0.00 -0.01 0.15 0.11 0.07 0.21 0.04 -0.20 3 6 -0.05 -0.00 -0.01 -0.01 -0.10 0.09 -0.10 0.01 -0.01 4 1 -0.08 -0.03 -0.01 -0.17 -0.48 0.09 -0.37 0.24 -0.12 5 1 0.01 0.01 -0.03 0.03 -0.03 -0.29 -0.22 -0.04 0.18 6 1 0.01 0.02 -0.02 0.28 0.11 0.08 0.30 0.16 -0.22 7 6 -0.01 -0.01 0.01 -0.14 0.07 -0.11 0.06 0.00 0.03 8 1 -0.01 -0.01 0.00 -0.16 0.08 -0.12 0.14 0.02 0.04 9 1 0.00 -0.03 0.02 -0.14 0.08 -0.10 -0.01 0.10 -0.10 10 1 -0.03 -0.01 0.00 -0.12 0.08 -0.10 0.20 0.01 0.06 11 6 0.00 0.00 -0.00 0.03 -0.02 -0.02 -0.01 0.06 0.06 12 1 -0.00 0.00 -0.01 0.04 -0.03 0.14 0.10 0.10 -0.17 13 1 0.00 0.00 -0.00 0.10 -0.07 0.06 -0.08 0.21 0.19 14 1 0.00 0.01 -0.00 0.17 -0.10 -0.18 -0.02 0.15 0.09 15 6 0.02 -0.02 0.02 -0.00 -0.07 0.05 -0.13 -0.09 0.02 16 1 0.03 -0.01 0.02 0.11 -0.10 0.08 -0.20 -0.12 0.00 17 1 0.04 -0.02 0.03 0.16 -0.05 0.05 -0.16 -0.09 -0.02 18 1 0.01 -0.04 0.02 -0.12 -0.21 0.13 -0.08 -0.05 -0.03 19 1 -0.02 0.07 0.03 0.05 -0.10 0.22 -0.02 -0.13 0.10 20 8 -0.16 0.21 -0.00 0.01 0.01 -0.02 0.02 0.01 -0.00 21 6 0.04 -0.09 0.16 0.02 0.00 -0.02 0.01 0.00 -0.01 22 1 0.08 -0.14 0.12 0.03 0.01 0.00 0.01 0.00 -0.02 23 6 0.12 -0.12 -0.11 0.01 -0.00 0.00 0.00 -0.00 0.00 24 1 0.29 -0.32 -0.31 -0.01 0.01 0.02 -0.01 0.01 0.01 25 1 -0.13 0.27 -0.32 0.01 -0.03 0.01 0.02 -0.02 0.01 26 1 0.31 -0.31 -0.29 -0.00 0.01 0.01 -0.01 0.01 0.01 27 1 0.10 -0.14 0.11 0.02 0.03 -0.03 -0.00 0.01 -0.01 28 35 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 611.1869 724.5014 800.4737 Red. masses -- 1.2709 2.9287 1.0972 Frc consts -- 0.2797 0.9057 0.4142 IR Inten -- 6.4809 18.8058 1.6972 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 2 6 -0.03 -0.01 -0.01 0.03 -0.20 -0.13 -0.00 0.00 0.00 3 6 -0.04 0.09 0.04 0.04 -0.03 0.04 0.01 -0.00 -0.00 4 1 -0.36 -0.41 0.01 -0.23 0.02 -0.04 0.01 0.01 -0.01 5 1 0.52 0.22 -0.32 0.45 -0.02 0.23 -0.02 -0.01 0.01 6 1 0.14 0.05 -0.01 0.17 -0.14 -0.14 -0.02 -0.00 -0.00 7 6 0.05 -0.02 0.05 -0.12 0.04 -0.11 0.00 -0.00 0.00 8 1 0.03 -0.01 0.03 -0.09 0.01 -0.09 0.00 -0.00 0.00 9 1 0.05 -0.01 0.06 -0.12 0.03 -0.13 0.00 -0.00 0.00 10 1 0.06 -0.02 0.07 -0.16 0.04 -0.18 -0.00 -0.00 -0.00 11 6 0.01 -0.00 -0.04 -0.06 0.06 0.22 0.00 -0.00 -0.00 12 1 -0.01 -0.00 -0.11 -0.05 0.07 0.19 0.00 -0.00 0.00 13 1 -0.00 0.01 -0.03 -0.08 0.10 0.25 0.00 -0.00 -0.01 14 1 -0.01 0.04 -0.01 -0.08 0.08 0.24 0.00 -0.00 -0.00 15 6 -0.01 -0.00 0.00 0.14 0.09 -0.04 -0.00 -0.00 0.00 16 1 -0.01 0.04 -0.00 0.14 0.04 -0.04 -0.00 -0.00 0.00 17 1 -0.08 -0.02 0.02 0.21 0.10 -0.08 -0.00 -0.00 -0.00 18 1 0.02 0.04 -0.01 0.14 0.06 -0.04 -0.00 -0.00 0.00 19 1 -0.16 0.34 0.18 -0.07 0.16 0.09 0.00 -0.02 0.01 20 8 -0.02 -0.03 -0.02 -0.02 -0.02 -0.01 0.02 0.01 0.00 21 6 0.01 0.01 -0.02 -0.00 0.00 0.00 -0.05 -0.04 -0.01 22 1 0.05 0.01 0.04 0.03 0.00 0.03 0.37 -0.18 0.24 23 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.03 -0.01 24 1 -0.00 0.01 0.02 0.01 -0.01 0.01 0.42 -0.26 0.12 25 1 0.02 -0.03 0.01 0.01 -0.00 0.00 0.14 0.12 0.03 26 1 0.00 0.01 0.00 0.00 0.01 -0.00 -0.12 0.48 -0.06 27 1 0.04 0.05 -0.07 0.02 0.03 -0.04 -0.04 0.44 -0.17 28 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 26 27 A A A Frequencies -- 859.5481 873.4711 909.9017 Red. masses -- 1.9895 2.1934 1.8110 Frc consts -- 0.8660 0.9860 0.8834 IR Inten -- 1139.8782 28.8239 1269.1982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.01 0.04 0.20 -0.00 0.03 0.02 -0.02 2 6 0.03 0.03 -0.03 -0.01 -0.10 -0.07 -0.01 -0.05 0.01 3 6 0.12 0.01 0.03 0.04 -0.05 0.03 -0.11 -0.01 -0.02 4 1 0.19 0.03 0.05 -0.10 0.06 -0.03 -0.28 -0.06 -0.06 5 1 0.13 0.00 0.07 0.25 -0.07 0.24 -0.07 0.00 -0.06 6 1 0.31 0.16 -0.04 0.08 -0.01 -0.10 -0.37 -0.24 0.03 7 6 0.01 0.00 0.01 0.06 0.04 0.05 0.00 0.01 -0.01 8 1 0.02 -0.02 0.02 0.12 -0.19 0.14 -0.01 -0.01 -0.00 9 1 0.03 -0.02 0.03 0.19 -0.20 0.15 0.03 -0.03 0.03 10 1 -0.02 -0.00 -0.01 -0.25 0.02 -0.24 -0.05 0.01 -0.04 11 6 0.01 -0.00 -0.02 0.03 0.05 -0.06 0.00 0.02 0.02 12 1 0.00 -0.00 0.01 -0.11 -0.00 0.25 -0.04 0.00 0.06 13 1 0.01 -0.01 -0.03 0.10 -0.16 -0.30 0.01 -0.03 -0.06 14 1 0.01 -0.02 -0.03 -0.00 -0.12 -0.06 -0.03 -0.01 0.06 15 6 -0.02 -0.01 0.01 -0.15 -0.04 0.05 -0.03 -0.01 0.00 16 1 -0.04 -0.04 0.01 -0.20 -0.19 0.06 -0.00 -0.00 0.01 17 1 -0.02 -0.00 -0.02 0.17 0.02 -0.03 0.03 -0.00 0.02 18 1 -0.01 -0.00 0.00 -0.19 -0.20 0.02 -0.05 -0.04 0.01 19 1 -0.44 -0.07 -0.23 0.03 0.05 0.07 0.48 0.07 0.25 20 8 -0.01 -0.07 -0.12 -0.01 0.01 0.01 0.06 0.02 0.00 21 6 0.01 -0.05 0.13 -0.01 0.02 -0.02 0.10 -0.12 -0.03 22 1 0.12 -0.14 -0.00 -0.03 0.05 0.01 0.11 -0.14 -0.02 23 6 -0.10 0.11 0.07 0.03 -0.03 -0.01 -0.09 0.11 0.04 24 1 0.03 -0.05 -0.11 -0.01 0.01 0.03 -0.04 0.02 -0.10 25 1 -0.34 0.47 -0.14 0.08 -0.12 0.03 -0.27 0.38 -0.11 26 1 0.07 -0.03 -0.10 -0.01 -0.01 0.02 0.02 0.03 -0.08 27 1 0.15 -0.15 -0.07 -0.03 0.03 0.00 0.10 -0.14 0.03 28 35 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 28 29 30 A A A Frequencies -- 940.5210 954.3459 984.6069 Red. masses -- 1.7984 1.6971 1.4381 Frc consts -- 0.9373 0.9107 0.8214 IR Inten -- 59.1434 5.0105 275.7677 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.02 -0.04 -0.05 0.01 -0.13 -0.02 -0.00 -0.01 2 6 0.01 0.04 0.02 0.00 -0.00 -0.01 -0.01 0.02 -0.02 3 6 -0.00 0.02 -0.00 0.02 0.01 0.01 0.14 0.03 0.03 4 1 0.10 -0.03 0.03 0.01 -0.04 0.01 -0.41 -0.11 -0.10 5 1 -0.03 0.04 -0.10 -0.06 0.00 -0.03 -0.23 -0.02 0.02 6 1 -0.04 -0.08 0.05 0.03 -0.08 0.01 -0.34 -0.04 -0.04 7 6 -0.02 0.04 -0.10 0.12 -0.06 0.02 -0.02 -0.02 0.05 8 1 -0.31 0.06 -0.18 -0.24 0.12 -0.12 0.25 -0.04 0.13 9 1 0.12 -0.09 0.20 0.17 -0.00 0.31 -0.13 0.07 -0.22 10 1 -0.19 0.03 -0.03 0.17 -0.06 0.31 0.11 -0.01 -0.04 11 6 0.05 0.04 0.10 -0.10 0.07 0.07 0.04 0.02 0.01 12 1 -0.14 -0.01 0.04 -0.03 0.07 0.50 -0.10 -0.02 0.02 13 1 -0.02 -0.06 -0.27 0.05 -0.05 0.24 0.01 -0.07 -0.23 14 1 -0.23 0.06 0.42 0.16 -0.17 -0.27 -0.12 -0.01 0.18 15 6 -0.07 -0.11 0.01 -0.02 -0.01 -0.05 -0.00 -0.00 -0.06 16 1 0.01 0.15 -0.01 0.25 0.13 -0.01 0.31 0.15 -0.00 17 1 -0.46 -0.19 0.14 -0.02 -0.03 0.10 -0.06 -0.04 0.13 18 1 -0.00 0.13 0.04 -0.17 -0.08 0.12 -0.17 -0.06 0.15 19 1 -0.13 0.01 -0.08 0.01 -0.05 0.01 0.04 -0.19 0.26 20 8 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.02 -0.02 -0.04 21 6 -0.02 0.02 0.01 -0.01 0.00 0.00 -0.03 0.03 0.03 22 1 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.02 0.05 0.05 23 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 24 1 0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.02 -0.01 25 1 0.03 -0.03 0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 26 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.04 -0.07 0.00 27 1 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.01 0.02 -0.04 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 -- 989.7208 1024.8201 1039.4600 Red. masses -- 1.3088 1.3019 1.2878 Frc consts -- 0.7554 0.8056 0.8198 IR Inten -- 151.8759 51.3702 5.4531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.02 -0.02 0.03 0.02 -0.01 0.06 2 6 0.00 -0.02 0.01 -0.08 -0.03 0.00 0.01 0.02 0.03 3 6 -0.10 -0.03 -0.02 0.05 0.01 -0.00 -0.00 -0.04 -0.03 4 1 0.31 0.10 0.08 -0.16 -0.01 -0.06 -0.20 0.18 -0.11 5 1 0.18 0.01 -0.00 -0.20 -0.04 0.08 0.24 -0.06 0.24 6 1 0.34 0.10 0.01 0.47 0.45 -0.09 -0.25 0.23 -0.07 7 6 -0.03 -0.03 0.05 0.00 0.03 -0.00 -0.04 -0.07 -0.05 8 1 0.23 0.01 0.10 0.00 -0.07 0.03 -0.15 0.22 -0.17 9 1 -0.17 0.12 -0.25 0.06 -0.08 0.04 -0.17 0.21 -0.08 10 1 0.19 -0.01 0.02 -0.14 0.02 -0.10 0.26 -0.04 0.28 11 6 0.04 0.04 0.01 -0.01 0.02 -0.03 0.02 0.06 -0.05 12 1 -0.13 -0.01 0.11 -0.04 0.01 0.15 -0.09 0.01 0.30 13 1 0.03 -0.10 -0.28 0.05 -0.07 -0.04 0.11 -0.17 -0.23 14 1 -0.12 -0.04 0.18 0.04 -0.09 -0.11 0.02 -0.16 -0.10 15 6 -0.01 -0.00 -0.06 0.06 -0.04 -0.01 0.01 -0.01 0.04 16 1 0.36 0.16 0.01 0.03 0.17 -0.05 -0.18 -0.06 0.00 17 1 0.04 -0.03 0.15 -0.35 -0.11 0.05 -0.05 -0.00 -0.05 18 1 -0.22 -0.10 0.17 0.17 0.22 -0.02 0.14 0.08 -0.08 19 1 -0.02 0.13 -0.20 0.28 -0.09 0.10 -0.09 0.11 0.04 20 8 0.01 0.01 0.03 -0.01 0.02 0.03 0.00 -0.01 -0.01 21 6 0.02 -0.02 -0.02 0.03 -0.04 -0.03 -0.00 0.00 0.00 22 1 0.02 -0.04 -0.04 0.02 -0.02 0.02 0.00 0.00 0.00 23 6 -0.01 0.01 -0.01 -0.01 0.02 -0.02 0.00 -0.00 0.00 24 1 -0.00 0.01 0.01 -0.04 0.05 0.00 -0.00 -0.00 -0.00 25 1 0.01 0.01 0.00 0.01 -0.02 0.01 -0.01 0.00 -0.00 26 1 -0.03 0.05 -0.00 -0.04 0.04 0.01 0.01 -0.02 -0.00 27 1 -0.00 -0.02 0.03 0.03 -0.03 0.00 0.01 0.00 -0.01 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 -- 1066.9988 1087.2660 1112.0586 Red. masses -- 1.3915 1.8807 1.3294 Frc consts -- 0.9334 1.3099 0.9686 IR Inten -- 73.8874 127.4481 38.6643 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.01 0.01 -0.01 0.01 -0.00 0.01 0.01 2 6 -0.07 -0.03 -0.00 -0.02 -0.05 0.01 -0.04 0.06 0.04 3 6 0.05 0.05 0.00 -0.05 0.03 -0.03 0.01 -0.08 -0.01 4 1 -0.08 -0.12 -0.01 0.02 -0.03 0.00 -0.15 0.18 -0.09 5 1 -0.28 0.02 -0.09 -0.15 0.03 -0.11 0.32 -0.11 0.33 6 1 0.38 0.16 -0.01 0.28 0.02 0.03 -0.09 0.44 -0.08 7 6 0.01 -0.06 -0.05 -0.01 -0.00 -0.00 0.04 0.01 -0.03 8 1 -0.20 0.18 -0.17 -0.01 0.01 -0.01 -0.15 0.01 -0.08 9 1 -0.06 0.13 0.04 -0.02 0.01 -0.02 0.12 -0.06 0.17 10 1 0.18 -0.04 0.24 0.00 -0.00 0.01 -0.07 0.00 0.03 11 6 0.05 -0.01 0.03 0.01 0.02 -0.01 0.00 -0.08 0.02 12 1 -0.03 -0.03 -0.13 -0.03 0.00 0.08 0.11 -0.03 -0.30 13 1 -0.03 0.03 -0.11 0.03 -0.04 -0.06 -0.10 0.13 0.15 14 1 -0.11 0.08 0.23 -0.01 -0.04 -0.00 -0.01 0.14 0.08 15 6 -0.06 0.06 0.03 0.00 0.01 0.01 -0.03 0.01 -0.06 16 1 -0.10 -0.22 0.05 -0.07 -0.03 0.00 0.27 0.08 0.00 17 1 0.40 0.15 -0.10 0.04 0.02 -0.03 0.09 -0.00 0.11 18 1 -0.13 -0.22 -0.03 0.04 0.01 -0.03 -0.21 -0.12 0.13 19 1 0.13 -0.12 0.05 0.27 -0.02 0.04 0.05 0.10 0.08 20 8 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.00 -0.00 0.01 21 6 0.02 -0.03 -0.01 -0.09 0.15 -0.06 -0.01 0.01 -0.04 22 1 0.01 -0.01 0.03 -0.08 0.12 -0.09 0.01 0.01 -0.02 23 6 -0.01 0.02 -0.02 0.03 -0.08 0.15 0.00 -0.01 0.03 24 1 -0.05 0.06 0.02 0.26 -0.37 -0.16 0.03 -0.06 -0.04 25 1 0.03 -0.05 0.01 -0.24 0.36 -0.10 -0.06 0.08 -0.02 26 1 -0.05 0.04 0.02 0.33 -0.29 -0.15 0.07 -0.07 -0.03 27 1 0.02 -0.02 0.00 -0.11 0.13 -0.03 0.01 0.01 -0.04 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 -- 1189.2208 1192.4866 1219.8831 Red. masses -- 1.6417 2.8372 2.3207 Frc consts -- 1.3679 2.3771 2.0348 IR Inten -- 5.1615 175.3206 1.9036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 -0.05 0.07 0.25 0.13 -0.04 2 6 -0.00 0.01 -0.01 0.03 -0.08 0.13 -0.02 -0.02 0.04 3 6 -0.01 -0.00 -0.00 -0.08 0.02 -0.11 0.01 0.01 -0.04 4 1 0.13 0.01 0.04 -0.24 0.21 -0.19 -0.17 0.03 -0.09 5 1 0.03 0.00 -0.00 -0.01 0.02 -0.03 -0.06 -0.01 0.03 6 1 0.02 -0.03 0.00 0.21 0.02 0.13 0.18 -0.03 0.07 7 6 -0.00 -0.00 0.01 0.01 0.05 -0.02 -0.10 -0.05 0.04 8 1 0.02 0.00 0.01 -0.08 -0.05 -0.02 0.23 0.12 0.06 9 1 -0.02 0.01 -0.02 0.08 -0.07 0.07 -0.27 0.18 -0.32 10 1 0.02 -0.00 0.00 -0.16 0.03 -0.07 0.22 -0.01 -0.05 11 6 -0.00 0.00 0.00 -0.01 0.01 -0.03 -0.11 -0.06 0.00 12 1 0.00 0.00 0.00 0.01 0.00 0.06 0.25 0.05 -0.02 13 1 -0.00 0.00 0.01 0.03 -0.03 0.01 -0.06 0.12 0.46 14 1 -0.00 0.00 0.00 0.03 -0.04 -0.07 0.18 0.11 -0.27 15 6 0.00 -0.00 0.01 -0.02 0.02 -0.04 -0.05 -0.07 -0.00 16 1 -0.03 -0.00 -0.00 0.17 0.02 0.01 0.02 0.06 -0.00 17 1 -0.02 -0.00 -0.01 0.17 0.03 0.08 -0.17 -0.10 0.08 18 1 0.02 0.01 -0.01 -0.12 -0.06 0.05 -0.04 0.04 0.05 19 1 -0.02 -0.01 0.05 0.22 0.06 0.07 -0.02 0.04 0.01 20 8 0.05 0.03 0.01 0.08 -0.02 -0.18 -0.00 -0.00 -0.00 21 6 -0.15 -0.11 -0.04 -0.06 0.00 0.22 0.00 0.00 0.00 22 1 0.11 0.04 0.53 -0.15 0.16 0.33 -0.00 0.00 -0.01 23 6 0.09 0.07 0.02 0.02 0.01 -0.06 -0.00 -0.00 -0.00 24 1 -0.28 0.23 -0.12 -0.10 0.16 0.11 0.01 -0.00 0.00 25 1 -0.17 -0.12 -0.04 0.12 -0.19 0.05 0.00 0.00 0.00 26 1 0.14 -0.36 0.08 -0.13 0.06 0.12 -0.00 0.01 -0.00 27 1 0.15 0.18 -0.46 -0.18 0.16 0.28 0.00 -0.01 0.00 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 -- 1233.5413 1260.2510 1299.0314 Red. masses -- 1.7296 2.0848 2.6032 Frc consts -- 1.5506 1.9508 2.5882 IR Inten -- 415.9080 6.7479 10.0497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.06 0.13 -0.09 0.19 -0.11 0.23 0.21 2 6 -0.08 0.05 -0.12 -0.00 -0.02 -0.10 0.04 -0.09 -0.04 3 6 -0.04 -0.04 0.09 -0.01 0.04 0.09 -0.01 0.03 -0.01 4 1 0.38 -0.15 0.23 0.34 -0.22 0.22 -0.01 -0.06 0.00 5 1 0.21 -0.02 0.06 -0.10 0.08 -0.18 -0.13 0.03 -0.10 6 1 -0.12 0.19 -0.18 -0.31 0.24 -0.22 0.10 -0.40 0.07 7 6 -0.00 -0.05 0.02 -0.02 0.03 -0.04 0.04 -0.07 -0.07 8 1 0.04 0.07 -0.01 -0.14 0.02 -0.08 -0.19 0.18 -0.19 9 1 -0.07 0.08 -0.04 -0.01 0.00 -0.03 -0.02 0.20 0.19 10 1 0.15 -0.03 0.09 -0.15 0.02 -0.09 0.04 -0.06 0.28 11 6 0.01 -0.02 0.02 -0.05 0.03 -0.05 0.03 -0.06 -0.03 12 1 0.01 -0.01 -0.11 0.08 0.05 0.14 0.07 -0.04 -0.31 13 1 -0.05 0.06 0.01 0.10 -0.11 0.08 -0.08 0.06 -0.12 14 1 -0.02 0.07 0.08 0.12 -0.12 -0.27 0.06 0.10 -0.04 15 6 0.03 -0.03 0.03 -0.05 0.02 -0.07 0.03 -0.06 -0.06 16 1 -0.14 0.04 -0.02 0.28 -0.01 0.02 0.17 0.26 -0.06 17 1 -0.17 -0.04 -0.06 0.18 0.02 0.16 -0.20 -0.11 0.15 18 1 0.11 0.09 -0.04 -0.22 -0.12 0.10 -0.02 0.20 0.15 19 1 0.47 -0.12 0.19 0.05 -0.11 -0.02 -0.01 -0.01 -0.06 20 8 0.03 -0.01 -0.08 -0.00 0.00 0.01 -0.00 0.00 0.01 21 6 0.00 0.01 0.08 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 22 1 -0.13 0.13 0.16 0.00 -0.00 -0.00 0.03 -0.04 -0.02 23 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 24 1 -0.00 0.02 0.04 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 25 1 0.03 -0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 26 1 -0.04 0.05 0.02 0.01 -0.01 -0.00 0.00 -0.01 0.00 27 1 -0.16 0.10 0.24 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 43 44 45 A A A Frequencies -- 1315.3277 1403.2261 1405.4673 Red. masses -- 1.0892 1.3866 1.2515 Frc consts -- 1.1102 1.6086 1.4565 IR Inten -- 0.7353 2.8161 1.4118 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.03 0.05 -0.05 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 0.07 -0.12 0.04 -0.00 0.00 -0.00 3 6 0.01 -0.00 0.01 -0.01 0.02 0.04 0.01 -0.00 0.00 4 1 -0.02 -0.01 -0.00 0.01 0.05 0.03 -0.01 -0.02 0.00 5 1 -0.03 -0.01 0.00 -0.24 0.07 -0.29 -0.05 -0.01 0.02 6 1 -0.01 0.02 -0.01 -0.32 0.54 -0.21 0.00 -0.02 0.00 7 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 0.00 -0.00 0.00 0.07 0.02 0.01 0.00 -0.00 0.00 9 1 -0.00 -0.00 -0.00 0.02 -0.02 0.06 0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 0.07 0.00 0.01 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.03 -0.03 -0.04 -0.00 0.00 0.00 12 1 -0.00 -0.00 0.00 -0.06 -0.05 0.20 0.00 0.00 -0.02 13 1 -0.00 0.00 0.00 -0.05 0.18 0.19 0.00 -0.01 -0.01 14 1 -0.00 0.00 0.00 -0.14 0.15 0.19 0.01 -0.01 -0.01 15 6 -0.00 -0.00 0.00 -0.02 -0.03 0.02 -0.00 -0.00 -0.00 16 1 -0.00 -0.00 0.00 0.04 0.16 -0.00 0.01 0.00 0.00 17 1 0.01 0.00 0.00 0.11 0.01 -0.10 0.01 0.00 0.00 18 1 0.00 0.00 -0.00 0.10 0.14 -0.05 0.01 0.01 -0.01 19 1 0.00 0.03 -0.02 -0.07 0.19 -0.19 -0.05 0.08 -0.04 20 8 -0.03 -0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 21 6 -0.01 -0.01 -0.00 -0.02 0.01 0.01 0.01 -0.00 -0.02 22 1 0.36 -0.43 -0.33 0.03 -0.02 0.00 -0.07 0.09 0.04 23 6 0.06 0.05 0.01 0.00 -0.00 -0.01 0.09 -0.12 0.02 24 1 -0.16 0.15 -0.06 -0.01 0.01 0.02 -0.46 0.27 0.05 25 1 -0.06 -0.05 -0.01 0.00 -0.00 -0.01 -0.29 0.45 -0.28 26 1 0.08 -0.20 0.05 -0.01 0.00 0.01 -0.17 0.50 0.12 27 1 -0.41 0.43 0.33 0.04 -0.05 -0.04 -0.07 0.08 0.03 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 -- 1418.7017 1423.9294 1435.1625 Red. masses -- 1.2510 1.2267 1.2610 Frc consts -- 1.4835 1.4654 1.5302 IR Inten -- 8.9415 11.8682 31.6880 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.04 0.01 -0.01 0.02 -0.01 0.00 0.00 2 6 -0.02 0.03 -0.02 -0.02 0.03 -0.02 0.01 0.01 -0.01 3 6 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.03 -0.01 0.01 4 1 0.01 0.02 -0.01 -0.01 -0.09 0.01 -0.06 -0.06 -0.00 5 1 0.12 0.01 0.02 -0.08 -0.04 0.10 -0.14 -0.04 0.04 6 1 0.08 -0.17 0.06 0.04 -0.09 0.02 -0.01 -0.03 0.00 7 6 -0.03 0.01 -0.04 -0.08 0.03 -0.07 0.02 -0.01 0.02 8 1 0.16 -0.11 0.05 0.37 -0.20 0.13 -0.10 0.05 -0.04 9 1 0.07 -0.08 0.18 0.16 -0.23 0.35 -0.04 0.06 -0.09 10 1 0.13 0.02 0.18 0.34 0.05 0.31 -0.09 -0.01 -0.08 11 6 0.03 -0.02 -0.11 -0.01 0.01 0.01 0.01 -0.00 -0.02 12 1 -0.12 -0.07 0.44 0.04 0.03 -0.08 -0.04 -0.02 0.08 13 1 0.02 0.23 0.40 0.03 -0.08 -0.06 -0.00 0.05 0.07 14 1 -0.28 0.11 0.29 0.04 -0.04 -0.06 -0.05 0.01 0.05 15 6 0.03 0.03 -0.02 -0.05 -0.04 0.01 0.01 0.01 -0.01 16 1 -0.10 -0.17 -0.02 0.21 0.19 0.03 -0.02 -0.06 -0.00 17 1 -0.17 -0.03 0.14 0.27 0.04 -0.10 -0.04 -0.01 0.06 18 1 -0.13 -0.13 0.11 0.16 0.21 -0.13 -0.03 -0.03 0.03 19 1 0.03 -0.16 0.09 -0.02 0.16 -0.03 -0.19 0.25 -0.19 20 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 21 6 0.00 0.00 -0.00 0.02 -0.02 -0.01 0.08 -0.10 -0.04 22 1 0.01 -0.01 -0.02 -0.08 0.08 0.06 -0.44 0.38 0.17 23 6 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.04 24 1 -0.02 0.01 -0.00 0.03 -0.03 -0.02 0.07 -0.10 -0.10 25 1 -0.02 0.02 -0.01 0.02 -0.02 0.02 0.01 -0.02 0.06 26 1 -0.01 0.02 0.01 0.03 -0.03 -0.03 0.11 -0.07 -0.10 27 1 0.00 -0.00 -0.00 -0.06 0.08 0.05 -0.27 0.46 0.15 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 -- 1456.0887 1469.8367 1504.8546 Red. masses -- 1.2490 1.0803 1.0682 Frc consts -- 1.5602 1.3751 1.4252 IR Inten -- 22.5016 107.1032 6.0975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 2 6 -0.03 0.06 -0.03 -0.00 0.01 -0.02 -0.01 0.01 -0.01 3 6 0.01 -0.02 -0.01 0.01 -0.03 0.00 0.01 -0.03 0.02 4 1 0.02 -0.11 0.01 0.02 -0.25 0.05 -0.02 0.17 -0.01 5 1 -0.02 -0.07 0.19 -0.32 -0.11 0.23 -0.04 0.01 -0.17 6 1 0.11 -0.22 0.08 0.01 -0.01 -0.02 0.02 -0.02 0.00 7 6 0.04 -0.02 0.03 -0.01 0.00 0.00 0.02 0.01 -0.02 8 1 -0.22 0.08 -0.07 -0.00 0.01 -0.00 -0.00 -0.30 0.08 9 1 -0.09 0.14 -0.20 0.02 -0.05 -0.00 -0.08 0.18 -0.09 10 1 -0.20 -0.03 -0.14 0.06 0.01 -0.01 -0.24 -0.02 0.31 11 6 0.02 -0.00 -0.06 0.00 0.01 0.01 -0.03 -0.01 -0.01 12 1 -0.09 -0.04 0.21 -0.06 -0.01 -0.05 0.34 0.09 0.12 13 1 0.03 0.11 0.23 0.00 0.01 0.02 0.08 -0.19 -0.08 14 1 -0.17 0.01 0.16 -0.00 -0.07 -0.01 -0.03 0.25 0.07 15 6 -0.06 -0.05 0.02 0.03 0.02 -0.03 0.01 0.00 0.01 16 1 0.24 0.30 0.04 -0.16 -0.26 -0.02 -0.03 0.08 -0.01 17 1 0.35 0.05 -0.17 -0.05 -0.05 0.28 -0.06 0.01 -0.13 18 1 0.19 0.27 -0.16 -0.08 0.04 0.13 -0.05 -0.12 0.01 19 1 0.05 0.15 0.08 0.06 0.63 -0.09 -0.02 0.13 0.02 20 8 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.00 -0.00 -0.00 21 6 -0.01 0.02 0.00 -0.03 0.04 0.01 -0.01 0.01 -0.02 22 1 0.09 -0.05 0.01 0.20 -0.07 0.12 0.12 0.00 0.16 23 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.02 -0.02 0.01 24 1 -0.00 0.01 0.02 0.00 0.02 0.05 -0.16 0.10 0.05 25 1 0.02 0.00 -0.00 0.06 0.00 0.01 0.29 0.15 0.09 26 1 -0.01 -0.00 0.00 0.00 -0.03 -0.01 0.19 -0.00 -0.25 27 1 0.03 -0.10 0.01 0.03 -0.24 0.06 -0.07 -0.12 0.11 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 -- 1505.8540 1509.9652 1513.9130 Red. masses -- 1.0498 1.0484 1.0839 Frc consts -- 1.4026 1.4083 1.4636 IR Inten -- 2.7460 12.8991 1.6215 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 -0.00 -0.00 -0.01 2 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.02 0.02 3 6 -0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.02 0.04 -0.04 4 1 0.02 -0.04 0.01 0.01 -0.11 0.02 0.04 -0.28 0.03 5 1 0.02 0.00 0.05 -0.06 -0.03 0.10 -0.03 -0.03 0.27 6 1 -0.00 0.01 0.00 -0.01 0.02 -0.01 -0.04 0.07 -0.01 7 6 -0.01 -0.00 0.01 0.02 0.01 -0.01 0.00 -0.03 -0.02 8 1 0.01 0.12 -0.03 -0.06 -0.27 0.06 0.31 0.18 0.01 9 1 0.03 -0.07 0.04 -0.05 0.08 -0.14 -0.06 0.31 0.32 10 1 0.09 0.01 -0.12 -0.13 -0.00 0.25 -0.26 -0.04 -0.06 11 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.03 -0.01 12 1 -0.12 -0.03 -0.04 0.17 0.05 0.04 0.07 0.04 -0.16 13 1 -0.03 0.07 0.03 0.05 -0.10 -0.02 0.20 -0.18 0.20 14 1 0.01 -0.09 -0.03 -0.03 0.11 0.05 -0.16 -0.23 0.11 15 6 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.02 0.01 0.02 16 1 0.01 -0.02 0.00 -0.09 0.05 -0.03 -0.01 0.17 -0.02 17 1 0.02 -0.00 0.04 0.01 0.00 -0.03 -0.14 0.02 -0.27 18 1 0.02 0.04 -0.01 -0.05 -0.00 0.08 -0.08 -0.26 -0.01 19 1 0.01 -0.07 0.03 0.05 0.11 -0.02 -0.03 -0.02 -0.04 20 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.01 -0.02 0.01 0.00 -0.01 0.02 -0.00 0.00 0.00 22 1 -0.10 -0.02 -0.13 -0.18 -0.01 -0.24 0.01 -0.00 0.01 23 6 -0.03 -0.03 -0.02 0.02 0.01 -0.04 -0.00 -0.00 0.00 24 1 -0.08 0.25 0.48 0.27 -0.00 0.32 -0.01 0.00 -0.01 25 1 0.44 0.45 0.05 -0.21 0.07 -0.14 0.01 -0.00 0.01 26 1 0.16 -0.28 -0.16 -0.25 -0.24 0.37 0.01 0.01 -0.02 27 1 0.06 0.15 -0.14 0.12 0.19 -0.20 -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 55 56 57 A A A Frequencies -- 1516.0330 1519.5736 1529.8076 Red. masses -- 1.1264 1.0524 1.0772 Frc consts -- 1.5254 1.4317 1.4853 IR Inten -- 28.0466 4.5794 2.8448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.02 -0.01 -0.01 -0.02 -0.01 0.00 2 6 -0.03 0.03 -0.02 -0.00 0.01 -0.00 0.02 -0.01 0.01 3 6 0.02 -0.06 0.05 0.00 -0.01 0.01 -0.01 0.03 -0.04 4 1 -0.06 0.36 -0.04 -0.00 0.08 -0.01 0.06 -0.29 0.03 5 1 -0.01 0.02 -0.33 -0.00 0.01 -0.07 -0.02 -0.03 0.28 6 1 0.06 -0.07 0.02 0.00 0.01 -0.01 -0.01 0.01 0.00 7 6 -0.01 -0.03 0.01 0.01 -0.02 -0.03 -0.01 -0.01 0.01 8 1 0.20 0.37 -0.06 0.25 -0.09 0.07 0.04 0.18 -0.04 9 1 0.01 0.10 0.28 -0.12 0.39 0.16 0.03 -0.04 0.10 10 1 -0.02 -0.02 -0.29 -0.38 -0.04 0.18 0.05 -0.00 -0.18 11 6 -0.02 0.01 -0.01 0.02 -0.01 0.02 -0.02 -0.04 -0.00 12 1 0.27 0.08 0.01 -0.33 -0.10 0.03 0.28 0.04 0.33 13 1 0.17 -0.24 0.03 -0.23 0.29 -0.09 -0.14 0.00 -0.29 14 1 -0.11 0.06 0.12 0.18 -0.04 -0.18 0.12 0.54 -0.02 15 6 -0.01 0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.01 16 1 0.06 -0.17 0.03 0.19 -0.22 0.08 0.19 -0.12 0.07 17 1 0.04 -0.02 0.18 -0.05 -0.02 0.16 -0.11 -0.00 0.03 18 1 0.07 0.11 -0.06 0.14 -0.00 -0.22 0.10 -0.11 -0.22 19 1 0.04 0.15 0.04 0.01 0.03 0.02 -0.01 -0.04 0.01 20 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 1 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 23 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 24 1 0.10 -0.00 0.12 0.03 0.00 0.05 -0.00 0.00 -0.01 25 1 -0.08 0.03 -0.05 -0.02 0.02 -0.02 0.00 -0.00 0.00 26 1 -0.09 -0.09 0.14 -0.03 -0.04 0.05 0.00 0.00 -0.01 27 1 0.01 0.02 -0.02 -0.00 -0.00 0.00 0.01 0.00 -0.01 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 -- 1531.5948 1546.7377 1553.5795 Red. masses -- 1.0842 1.1001 1.0791 Frc consts -- 1.4984 1.5507 1.5345 IR Inten -- 9.5793 35.4487 36.5724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 0.01 -0.04 0.01 0.01 -0.03 -0.02 2 6 0.01 -0.02 0.02 -0.02 0.02 -0.02 0.01 0.00 0.01 3 6 -0.02 0.03 -0.02 0.01 -0.03 0.01 -0.00 0.02 -0.01 4 1 0.03 -0.13 0.01 0.02 0.07 0.00 -0.05 -0.08 -0.01 5 1 0.06 0.00 0.12 -0.07 -0.02 -0.05 0.11 0.02 0.07 6 1 -0.04 0.07 -0.02 0.04 -0.04 0.01 -0.02 0.01 0.01 7 6 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 8 1 0.03 -0.11 0.04 0.14 0.12 -0.01 0.13 0.07 0.01 9 1 -0.05 0.12 -0.03 -0.01 0.09 0.15 -0.02 0.12 0.12 10 1 -0.13 -0.01 0.12 -0.07 -0.01 -0.09 -0.11 -0.01 -0.05 11 6 -0.01 0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 12 1 0.17 0.06 -0.07 -0.07 -0.03 0.14 0.01 -0.01 0.10 13 1 0.14 -0.17 0.07 -0.15 0.13 -0.15 -0.08 0.05 -0.11 14 1 -0.11 -0.02 0.11 0.13 0.15 -0.10 0.07 0.13 -0.05 15 6 -0.02 -0.01 -0.03 0.03 -0.02 -0.00 0.01 -0.03 -0.02 16 1 -0.03 -0.28 0.02 -0.27 0.24 -0.10 -0.32 0.11 -0.11 17 1 0.20 -0.04 0.42 0.12 0.03 -0.16 0.29 0.01 0.08 18 1 0.12 0.41 0.03 -0.19 0.02 0.30 -0.12 0.33 0.37 19 1 0.03 -0.18 0.01 0.07 0.22 0.09 -0.05 -0.27 -0.14 20 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 21 6 -0.00 -0.01 0.03 -0.01 -0.01 0.06 0.01 -0.00 -0.05 22 1 -0.11 -0.04 -0.19 -0.16 -0.08 -0.30 0.13 0.08 0.27 23 6 -0.00 -0.00 0.02 0.00 -0.00 0.01 -0.00 0.00 -0.01 24 1 -0.15 -0.00 -0.20 -0.12 -0.01 -0.19 0.09 0.01 0.14 25 1 0.08 -0.08 0.07 0.06 -0.11 0.06 -0.04 0.09 -0.05 26 1 0.11 0.16 -0.18 0.08 0.16 -0.14 -0.05 -0.12 0.09 27 1 0.11 0.13 -0.16 0.19 0.18 -0.25 -0.18 -0.15 0.23 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 -- 1598.0085 2767.7980 2813.6043 Red. masses -- 1.0961 1.0824 1.0692 Frc consts -- 1.6492 4.8857 4.9872 IR Inten -- 195.1612 214.1313 348.5706 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 0.02 -0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.01 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 1 0.35 0.09 0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 1 -0.12 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 1 0.01 0.08 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.00 -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 1 -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 -0.02 -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 1 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 17 1 0.04 -0.00 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 1 -0.01 0.07 0.06 0.01 -0.00 0.00 -0.01 0.00 -0.01 19 1 -0.35 0.10 0.82 -0.03 -0.02 -0.00 0.04 0.01 -0.00 20 8 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 21 6 0.03 -0.00 -0.03 -0.07 -0.03 -0.04 -0.03 -0.06 0.03 22 1 0.02 0.05 0.04 0.05 0.12 -0.08 0.51 0.74 -0.40 23 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 0.04 -0.01 0.02 -0.01 -0.02 0.01 -0.01 -0.02 0.01 25 1 -0.03 0.02 -0.02 0.01 0.00 -0.02 -0.01 0.00 0.03 26 1 -0.02 -0.02 0.03 -0.02 -0.00 -0.01 -0.02 -0.00 -0.02 27 1 -0.06 -0.00 0.07 0.73 0.22 0.63 -0.13 -0.06 -0.10 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 -- 3013.6588 3029.2876 3041.7193 Red. masses -- 1.0362 1.0345 1.0380 Frc consts -- 5.5446 5.5935 5.6582 IR Inten -- 79.5614 46.2144 64.2637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 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 0.01 7 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.02 0.04 8 1 -0.00 -0.00 -0.00 -0.03 0.04 0.11 0.16 -0.19 -0.58 9 1 -0.00 -0.00 0.00 0.05 0.03 -0.02 -0.29 -0.14 0.08 10 1 -0.00 0.00 -0.00 0.01 -0.12 -0.00 -0.04 0.59 0.01 11 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 12 1 -0.00 0.00 0.00 0.01 -0.06 -0.00 0.06 -0.23 -0.00 13 1 0.00 0.00 0.00 0.03 0.03 -0.01 0.15 0.11 -0.05 14 1 -0.00 0.00 -0.00 -0.03 0.01 -0.03 -0.14 0.03 -0.12 15 6 -0.00 -0.00 0.00 -0.03 -0.03 0.02 -0.01 -0.00 0.00 16 1 0.00 -0.00 -0.02 0.13 -0.09 -0.58 0.02 -0.01 -0.07 17 1 -0.00 0.02 0.00 -0.10 0.60 0.10 -0.01 0.08 0.01 18 1 0.02 -0.01 0.01 0.35 -0.15 0.27 0.06 -0.02 0.04 19 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 -0.01 -0.02 0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 23 6 0.03 -0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 1 0.27 0.39 -0.18 -0.01 -0.02 0.01 -0.00 -0.00 0.00 25 1 -0.26 0.17 0.64 0.01 -0.01 -0.02 0.00 -0.00 -0.00 26 1 -0.37 -0.10 -0.31 0.01 0.00 0.01 0.00 0.00 0.00 27 1 0.01 0.00 0.01 -0.01 -0.00 -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 -- 3050.1764 3076.4196 3076.9144 Red. masses -- 1.0362 1.0990 1.0581 Frc consts -- 5.6797 6.1281 5.9022 IR Inten -- 38.2533 94.9390 31.4199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.01 0.04 -0.05 4 1 0.02 -0.01 -0.07 0.02 -0.01 -0.08 -0.21 0.11 0.72 5 1 -0.00 0.04 0.01 -0.01 0.07 0.02 0.08 -0.61 -0.14 6 1 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 0.01 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.06 -0.07 -0.22 -0.00 0.00 0.00 0.01 -0.01 -0.02 9 1 -0.10 -0.05 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.02 0.20 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 0.01 -0.02 -0.04 -0.00 0.00 0.00 0.01 -0.00 -0.00 12 1 -0.16 0.58 0.01 0.00 -0.01 -0.00 -0.02 0.08 0.00 13 1 -0.39 -0.28 0.13 0.01 0.00 -0.00 -0.05 -0.04 0.02 14 1 0.37 -0.08 0.32 0.00 0.00 0.00 -0.01 0.00 -0.01 15 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 0.02 -0.01 -0.08 -0.00 0.00 0.01 0.00 -0.00 -0.02 17 1 -0.01 0.08 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 18 1 0.06 -0.02 0.04 -0.00 0.00 -0.00 0.01 -0.00 0.01 19 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 20 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 0.02 0.01 -0.09 0.00 0.00 -0.01 24 1 -0.00 -0.00 0.00 -0.28 -0.43 0.18 -0.03 -0.04 0.02 25 1 0.00 -0.00 -0.00 -0.26 0.17 0.61 -0.03 0.02 0.06 26 1 0.00 0.00 0.00 0.35 0.09 0.27 0.04 0.01 0.03 27 1 -0.00 -0.00 -0.00 0.01 0.00 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 70 71 72 A A A Frequencies -- 3088.3054 3094.3415 3100.6330 Red. masses -- 1.1023 1.1022 1.1016 Frc consts -- 6.1944 6.2178 6.2401 IR Inten -- 94.7425 15.8562 98.3826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 1 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 5 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.01 6 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 7 6 0.00 -0.00 -0.00 -0.01 0.03 0.02 0.02 -0.07 -0.05 8 1 -0.00 0.00 0.00 0.07 -0.08 -0.27 -0.15 0.17 0.57 9 1 -0.00 -0.00 0.00 0.01 0.02 0.00 -0.02 -0.02 -0.00 10 1 -0.00 0.00 0.00 0.02 -0.31 0.00 -0.04 0.65 -0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 12 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.07 0.00 13 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.03 0.02 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.01 0.03 15 6 -0.00 0.00 0.00 0.02 -0.05 -0.06 0.01 -0.02 -0.03 16 1 0.00 -0.00 -0.01 -0.15 0.09 0.65 -0.07 0.04 0.30 17 1 0.00 -0.01 -0.00 -0.09 0.59 0.08 -0.04 0.27 0.04 18 1 -0.00 0.00 -0.00 0.05 -0.03 0.02 0.04 -0.02 0.02 19 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 1 0.02 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.07 -0.05 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 0.33 0.51 -0.25 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 -0.03 -0.00 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 0.56 0.14 0.47 0.01 0.00 0.01 0.00 0.00 0.00 27 1 0.02 0.01 0.02 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 -- 3113.9238 3124.2885 3125.8560 Red. masses -- 1.1016 1.1051 1.1029 Frc consts -- 6.2934 6.3557 6.3495 IR Inten -- 72.1576 12.2579 18.5160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 3 6 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.04 0.03 4 1 -0.02 0.01 0.05 0.00 -0.00 -0.01 0.09 -0.03 -0.29 5 1 -0.02 0.15 0.03 -0.00 0.01 0.00 0.04 -0.40 -0.08 6 1 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 0.04 0.11 7 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 8 1 -0.02 0.02 0.06 0.00 -0.00 -0.00 -0.01 0.01 0.02 9 1 -0.02 -0.01 0.00 -0.02 -0.01 0.01 -0.04 -0.02 0.01 10 1 -0.00 0.06 -0.00 0.00 -0.04 0.00 0.00 0.00 -0.00 11 6 0.03 -0.07 0.04 0.01 0.02 -0.00 -0.07 -0.04 -0.01 12 1 -0.18 0.68 0.03 0.03 -0.11 -0.00 -0.06 0.18 0.00 13 1 0.22 0.14 -0.07 -0.10 -0.07 0.04 0.54 0.39 -0.19 14 1 -0.45 0.08 -0.39 -0.00 0.00 -0.00 0.31 -0.07 0.28 15 6 -0.01 0.00 -0.01 -0.06 0.05 -0.06 -0.01 0.01 -0.01 16 1 -0.02 0.01 0.06 -0.07 0.05 0.25 -0.01 0.01 0.04 17 1 0.00 -0.01 -0.00 0.06 -0.38 -0.07 0.01 -0.04 -0.01 18 1 0.08 -0.03 0.06 0.66 -0.26 0.48 0.08 -0.03 0.06 19 1 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 20 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 24 1 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 -0.01 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 -- 3130.5822 3147.7785 3168.7364 Red. masses -- 1.1031 1.0981 1.0896 Frc consts -- 6.3699 6.4106 6.4459 IR Inten -- 28.4477 26.3119 35.6845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 0.02 -0.00 -0.00 -0.00 0.01 -0.02 -0.08 3 6 0.02 -0.05 -0.05 0.00 -0.00 -0.00 0.01 -0.02 -0.01 4 1 -0.16 0.06 0.51 -0.00 0.00 0.01 -0.04 0.02 0.14 5 1 -0.06 0.58 0.11 -0.00 0.01 0.00 -0.02 0.17 0.03 6 1 0.02 -0.06 -0.20 -0.00 0.00 0.01 -0.10 0.29 0.92 7 6 0.00 0.00 -0.00 -0.07 -0.04 0.03 0.00 0.00 -0.00 8 1 -0.00 0.01 0.01 0.05 -0.08 -0.21 -0.00 0.00 0.02 9 1 -0.04 -0.02 0.01 0.83 0.37 -0.21 -0.01 -0.00 0.00 10 1 0.00 -0.00 -0.00 -0.03 0.25 0.01 0.00 -0.01 0.00 11 6 -0.05 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 -0.01 0.01 -0.00 -0.01 0.02 0.00 0.01 -0.02 -0.00 13 1 0.28 0.21 -0.10 0.04 0.03 -0.02 0.00 0.00 -0.00 14 1 0.29 -0.06 0.26 0.01 -0.00 0.01 0.01 -0.00 0.01 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 0.02 17 1 0.00 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 18 1 0.03 -0.01 0.02 0.03 -0.01 0.02 0.01 -0.00 0.01 19 1 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 20 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 1 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 0.01 0.00 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 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 -- 1607.675515 4530.476208 5513.065946 X 0.997625 -0.068166 -0.009882 Y 0.068099 0.997654 -0.006979 Z 0.010334 0.006289 0.999927 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05388 0.01912 0.01571 Rotational constants (GHZ): 1.12258 0.39836 0.32736 1 imaginary frequencies ignored. Zero-point vibrational energy 637813.3 (Joules/Mol) 152.44103 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.37 64.41 80.29 117.57 168.93 (Kelvin) 198.27 219.41 264.69 334.61 362.58 403.75 424.65 433.44 472.70 537.27 553.49 598.93 624.07 714.03 773.53 879.36 1042.40 1151.70 1236.70 1256.73 1309.15 1353.20 1373.09 1416.63 1423.99 1474.49 1495.55 1535.17 1564.33 1600.00 1711.02 1715.72 1755.14 1774.79 1813.22 1869.02 1892.46 2018.93 2022.15 2041.20 2048.72 2064.88 2094.99 2114.77 2165.15 2166.59 2172.50 2178.18 2181.23 2186.33 2201.05 2203.62 2225.41 2235.25 2299.18 3982.24 4048.15 4335.98 4358.47 4376.36 4388.52 4426.28 4426.99 4443.38 4452.07 4461.12 4480.24 4495.15 4497.41 4504.21 4528.95 4559.10 Zero-point correction= 0.242930 (Hartree/Particle) Thermal correction to Energy= 0.257007 Thermal correction to Enthalpy= 0.257952 Thermal correction to Gibbs Free Energy= 0.200486 Sum of electronic and zero-point Energies= -2962.457624 Sum of electronic and thermal Energies= -2962.443547 Sum of electronic and thermal Enthalpies= -2962.442603 Sum of electronic and thermal Free Energies= -2962.500069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 161.275 49.905 120.947 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.916 Rotational 0.889 2.981 32.063 Vibrational 159.497 43.943 46.968 Vibration 1 0.594 1.983 5.645 Vibration 2 0.595 1.979 5.036 Vibration 3 0.596 1.975 4.600 Vibration 4 0.600 1.962 3.849 Vibration 5 0.608 1.935 3.143 Vibration 6 0.614 1.916 2.834 Vibration 7 0.619 1.900 2.641 Vibration 8 0.631 1.862 2.288 Vibration 9 0.653 1.791 1.859 Vibration 10 0.664 1.759 1.717 Vibration 11 0.680 1.709 1.530 Vibration 12 0.689 1.683 1.444 Vibration 13 0.693 1.671 1.410 Vibration 14 0.712 1.618 1.267 Vibration 15 0.745 1.527 1.066 Vibration 16 0.754 1.503 1.021 Vibration 17 0.779 1.435 0.905 Vibration 18 0.794 1.397 0.846 Vibration 19 0.852 1.258 0.667 Vibration 20 0.893 1.167 0.570 Vibration 21 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.606728D-92 -92.217006 -212.337503 Total V=0 0.333464D+20 19.523050 44.953483 Vib (Bot) 0.225133-106 -106.647561 -245.565085 Vib (Bot) 1 0.628712D+01 0.798452 1.838503 Vib (Bot) 2 0.462028D+01 0.664668 1.530454 Vib (Bot) 3 0.370231D+01 0.568472 1.308956 Vib (Bot) 4 0.251950D+01 0.401315 0.924062 Vib (Bot) 5 0.174154D+01 0.240933 0.554768 Vib (Bot) 6 0.147642D+01 0.169211 0.389622 Vib (Bot) 7 0.132868D+01 0.123419 0.284183 Vib (Bot) 8 0.109027D+01 0.037535 0.086427 Vib (Bot) 9 0.845930D+00 -0.072665 -0.167318 Vib (Bot) 10 0.773735D+00 -0.111408 -0.256526 Vib (Bot) 11 0.684902D+00 -0.164371 -0.378479 Vib (Bot) 12 0.646088D+00 -0.189708 -0.436819 Vib (Bot) 13 0.630833D+00 -0.200086 -0.460715 Vib (Bot) 14 0.569226D+00 -0.244715 -0.563478 Vib (Bot) 15 0.486406D+00 -0.313001 -0.720712 Vib (Bot) 16 0.468450D+00 -0.329336 -0.758325 Vib (Bot) 17 0.423008D+00 -0.373651 -0.860363 Vib (Bot) 18 0.400527D+00 -0.397368 -0.914975 Vib (Bot) 19 0.332265D+00 -0.478516 -1.101823 Vib (Bot) 20 0.295352D+00 -0.529661 -1.219589 Vib (Bot) 21 0.241496D+00 -0.617091 -1.420904 Vib (V=0) 0.123736D+06 5.092494 11.725902 Vib (V=0) 1 0.680697D+01 0.832954 1.917947 Vib (V=0) 2 0.514725D+01 0.711575 1.638463 Vib (V=0) 3 0.423592D+01 0.626947 1.443600 Vib (V=0) 4 0.306864D+01 0.486946 1.121234 Vib (V=0) 5 0.231189D+01 0.363968 0.838066 Vib (V=0) 6 0.205879D+01 0.313612 0.722118 Vib (V=0) 7 0.191964D+01 0.283220 0.652138 Vib (V=0) 8 0.169946D+01 0.230310 0.530308 Vib (V=0) 9 0.148265D+01 0.171038 0.393830 Vib (V=0) 10 0.142123D+01 0.152665 0.351523 Vib (V=0) 11 0.134799D+01 0.129687 0.298616 Vib (V=0) 12 0.131696D+01 0.119574 0.275329 Vib (V=0) 13 0.130495D+01 0.115595 0.266167 Vib (V=0) 14 0.125764D+01 0.099556 0.229237 Vib (V=0) 15 0.119756D+01 0.078297 0.180287 Vib (V=0) 16 0.118516D+01 0.073777 0.169879 Vib (V=0) 17 0.115493D+01 0.062556 0.144042 Vib (V=0) 18 0.114064D+01 0.057149 0.131591 Vib (V=0) 19 0.110033D+01 0.041524 0.095613 Vib (V=0) 20 0.108072D+01 0.033712 0.077625 Vib (V=0) 21 0.105527D+01 0.023362 0.053793 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118807D+09 8.074842 18.593011 Rotational 0.226837D+07 6.355713 14.634571 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002520 0.000001257 0.000003523 2 6 0.000002640 0.000000581 0.000001891 3 6 0.000003763 -0.000001073 -0.000003352 4 1 0.000002329 -0.000001896 -0.000005286 5 1 0.000007835 -0.000001456 -0.000003862 6 1 0.000004757 0.000001594 0.000004172 7 6 -0.000002372 0.000003170 0.000008756 8 1 -0.000000603 0.000003890 0.000010722 9 1 -0.000001224 0.000003324 0.000009176 10 1 -0.000006395 0.000003639 0.000010009 11 6 -0.000005091 0.000000162 0.000000738 12 1 -0.000008712 0.000000740 0.000002173 13 1 -0.000002674 0.000000287 0.000000438 14 1 -0.000005640 -0.000001064 -0.000002976 15 6 -0.000005456 0.000001051 0.000003014 16 1 -0.000004015 0.000002024 0.000005378 17 1 -0.000009295 0.000001384 0.000003961 18 1 -0.000005382 0.000000319 -0.000000367 19 1 0.000001605 -0.000001667 -0.000004778 20 8 -0.000000268 -0.000003118 -0.000006103 21 6 0.000001770 -0.000001594 -0.000004354 22 1 -0.000001008 -0.000001102 -0.000003197 23 6 0.000005708 -0.000002822 -0.000007564 24 1 0.000008449 -0.000002956 -0.000008637 25 1 0.000007334 -0.000002074 -0.000005824 26 1 0.000003527 -0.000003901 -0.000010829 27 1 0.000003673 -0.000000476 -0.000001226 28 35 0.000007265 0.000001779 0.000004406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010829 RMS 0.000004579 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002982 RMS 0.000000434 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 --- -0.05000 0.00157 0.00235 0.00270 0.00315 Eigenvalues --- 0.00343 0.00375 0.00853 0.01317 0.01989 Eigenvalues --- 0.02361 0.03701 0.03952 0.04209 0.04509 Eigenvalues --- 0.04528 0.04594 0.04620 0.04728 0.04803 Eigenvalues --- 0.04854 0.04994 0.05205 0.05287 0.05522 Eigenvalues --- 0.06083 0.06284 0.06597 0.08530 0.08664 Eigenvalues --- 0.09235 0.09724 0.10245 0.10649 0.12008 Eigenvalues --- 0.12189 0.12296 0.12341 0.12598 0.12906 Eigenvalues --- 0.13113 0.14217 0.14318 0.14882 0.15399 Eigenvalues --- 0.16414 0.16614 0.17703 0.18357 0.19132 Eigenvalues --- 0.23175 0.23663 0.26141 0.26259 0.26870 Eigenvalues --- 0.27118 0.27925 0.28347 0.31649 0.32866 Eigenvalues --- 0.33063 0.33145 0.33307 0.33647 0.33661 Eigenvalues --- 0.33788 0.33891 0.34003 0.34080 0.34348 Eigenvalues --- 0.34577 0.34747 0.35161 0.35382 0.41721 Eigenvalues --- 0.43262 0.62111 0.67632 Eigenvectors required to have negative eigenvalues: R20 R9 D34 D43 R5 1 0.71272 -0.34412 0.19764 -0.19443 0.18404 D44 D38 D45 R13 D36 1 -0.18000 -0.16605 -0.15979 -0.13890 0.11943 Angle between quadratic step and forces= 74.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89032 0.00000 0.00000 0.00000 0.00000 2.89032 R2 2.91141 0.00000 0.00000 -0.00000 -0.00000 2.91141 R3 2.90789 0.00000 0.00000 0.00000 0.00000 2.90789 R4 2.94221 -0.00000 0.00000 -0.00000 -0.00000 2.94221 R5 2.73269 0.00000 0.00000 0.00000 0.00000 2.73269 R6 2.05769 0.00000 0.00000 -0.00000 -0.00000 2.05769 R7 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R8 2.06704 -0.00000 0.00000 -0.00000 -0.00000 2.06704 R9 2.34562 0.00000 0.00000 -0.00000 -0.00000 2.34562 R10 2.07349 0.00000 0.00000 -0.00000 -0.00000 2.07349 R11 2.06398 -0.00000 0.00000 0.00000 0.00000 2.06398 R12 2.07258 -0.00000 0.00000 0.00000 0.00000 2.07258 R13 6.70963 0.00000 0.00000 0.00001 0.00001 6.70964 R14 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 R15 2.06961 -0.00000 0.00000 0.00000 0.00000 2.06961 R16 2.06938 -0.00000 0.00000 -0.00000 -0.00000 2.06938 R17 2.07355 -0.00000 0.00000 -0.00000 -0.00000 2.07355 R18 2.07353 0.00000 0.00000 -0.00000 -0.00000 2.07353 R19 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R20 2.73269 0.00000 0.00000 0.00001 0.00001 2.73270 R21 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R22 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 R23 2.91329 -0.00000 0.00000 -0.00000 -0.00000 2.91329 R24 2.11772 -0.00000 0.00000 0.00000 0.00000 2.11772 R25 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 R26 2.07858 -0.00000 0.00000 -0.00000 -0.00000 2.07858 R27 2.07490 -0.00000 0.00000 -0.00000 -0.00000 2.07490 A1 1.95897 0.00000 0.00000 0.00000 0.00000 1.95898 A2 1.95253 -0.00000 0.00000 0.00000 0.00000 1.95253 A3 1.84162 -0.00000 0.00000 -0.00000 -0.00000 1.84161 A4 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A5 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A6 1.91327 0.00000 0.00000 -0.00000 -0.00000 1.91327 A7 2.12079 -0.00000 0.00000 -0.00000 -0.00000 2.12079 A8 1.96361 0.00000 0.00000 0.00000 0.00000 1.96361 A9 2.00846 -0.00000 0.00000 0.00000 0.00000 2.00846 A10 1.98689 -0.00000 0.00000 0.00000 0.00000 1.98689 A11 1.96132 0.00000 0.00000 0.00000 0.00000 1.96132 A12 1.93984 0.00000 0.00000 -0.00000 -0.00000 1.93984 A13 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A14 1.81040 0.00000 0.00000 0.00001 0.00001 1.81041 A15 1.83812 -0.00000 0.00000 -0.00001 -0.00001 1.83811 A16 1.93643 0.00000 0.00000 -0.00000 -0.00000 1.93643 A17 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A18 1.91524 -0.00000 0.00000 -0.00000 -0.00000 1.91524 A19 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A20 1.88052 -0.00000 0.00000 -0.00000 -0.00000 1.88052 A21 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A22 1.19594 0.00000 0.00000 0.00000 0.00000 1.19594 A23 1.92240 -0.00000 0.00000 -0.00000 -0.00000 1.92240 A24 1.92295 0.00000 0.00000 0.00000 0.00000 1.92295 A25 1.95184 0.00000 0.00000 0.00000 0.00000 1.95184 A26 1.89423 -0.00000 0.00000 -0.00000 -0.00000 1.89423 A27 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A28 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A29 1.93025 0.00000 0.00000 -0.00000 -0.00000 1.93025 A30 1.90288 0.00000 0.00000 0.00000 0.00000 1.90288 A31 1.95641 -0.00000 0.00000 -0.00000 -0.00000 1.95641 A32 1.87836 -0.00000 0.00000 0.00000 0.00000 1.87836 A33 1.88140 0.00000 0.00000 -0.00000 -0.00000 1.88139 A34 1.91288 0.00000 0.00000 0.00000 0.00000 1.91288 A35 1.81168 -0.00000 0.00000 -0.00001 -0.00001 1.81167 A36 1.95981 0.00000 0.00000 0.00000 0.00000 1.95981 A37 1.97532 -0.00000 0.00000 -0.00000 -0.00000 1.97532 A38 1.96276 0.00000 0.00000 -0.00000 -0.00000 1.96276 A39 1.87351 0.00000 0.00000 0.00000 0.00000 1.87351 A40 1.81525 -0.00000 0.00000 -0.00000 -0.00000 1.81525 A41 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A42 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A43 1.96039 0.00000 0.00000 0.00000 0.00000 1.96039 A44 1.92295 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A45 1.88767 0.00000 0.00000 0.00000 0.00000 1.88767 A46 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A47 1.88857 0.00000 0.00000 0.00000 0.00000 1.88857 A48 3.17980 0.00000 0.00000 0.00003 0.00003 3.17983 A49 3.05355 0.00000 0.00000 0.00001 0.00001 3.05357 D1 -3.00198 -0.00000 0.00000 -0.00000 -0.00000 -3.00199 D2 0.79608 -0.00000 0.00000 -0.00000 -0.00000 0.79607 D3 -0.83712 -0.00000 0.00000 0.00000 0.00000 -0.83712 D4 2.96094 -0.00000 0.00000 0.00000 0.00000 2.96094 D5 1.24234 -0.00000 0.00000 0.00000 0.00000 1.24234 D6 -1.24279 -0.00000 0.00000 0.00000 0.00000 -1.24279 D7 -0.89429 -0.00000 0.00000 -0.00000 -0.00000 -0.89430 D8 1.20714 0.00000 0.00000 0.00000 0.00000 1.20715 D9 -2.97040 0.00000 0.00000 0.00000 0.00000 -2.97040 D10 -3.07853 -0.00000 0.00000 -0.00001 -0.00001 -3.07853 D11 -0.97709 -0.00000 0.00000 -0.00000 -0.00000 -0.97709 D12 1.12855 -0.00000 0.00000 -0.00000 -0.00000 1.12855 D13 1.12346 -0.00000 0.00000 -0.00000 -0.00000 1.12345 D14 -3.05829 0.00000 0.00000 -0.00000 -0.00000 -3.05829 D15 -0.95265 0.00000 0.00000 -0.00000 -0.00000 -0.95265 D16 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D17 -0.99832 -0.00000 0.00000 -0.00000 -0.00000 -0.99832 D18 1.10721 -0.00000 0.00000 0.00000 0.00000 1.10721 D19 -0.89957 0.00000 0.00000 0.00001 0.00001 -0.89957 D20 1.18961 0.00000 0.00000 0.00000 0.00000 1.18961 D21 -2.98805 0.00000 0.00000 0.00001 0.00001 -2.98805 D22 1.15907 -0.00000 0.00000 0.00000 0.00000 1.15907 D23 -3.03494 -0.00000 0.00000 0.00000 0.00000 -3.03494 D24 -0.92942 -0.00000 0.00000 0.00000 0.00000 -0.92941 D25 1.16941 0.00000 0.00000 0.00002 0.00002 1.16943 D26 -3.05177 0.00000 0.00000 0.00002 0.00002 -3.05175 D27 -0.93067 0.00000 0.00000 0.00002 0.00002 -0.93065 D28 -0.92454 -0.00000 0.00000 0.00002 0.00002 -0.92452 D29 1.13747 -0.00000 0.00000 0.00002 0.00002 1.13749 D30 -3.02461 -0.00000 0.00000 0.00002 0.00002 -3.02459 D31 -3.00844 -0.00000 0.00000 0.00002 0.00002 -3.00842 D32 -0.94644 0.00000 0.00000 0.00002 0.00002 -0.94641 D33 1.17467 -0.00000 0.00000 0.00002 0.00002 1.17469 D34 0.91745 -0.00000 0.00000 -0.00002 -0.00002 0.91744 D35 3.10911 -0.00000 0.00000 -0.00001 -0.00001 3.10910 D36 -1.11909 -0.00000 0.00000 -0.00003 -0.00003 -1.11912 D37 -2.89609 -0.00000 0.00000 -0.00002 -0.00002 -2.89610 D38 -0.70443 -0.00000 0.00000 -0.00001 -0.00001 -0.70444 D39 1.35056 -0.00000 0.00000 -0.00003 -0.00003 1.35053 D40 -1.17206 0.00000 0.00000 0.00003 0.00003 -1.17203 D41 2.95524 -0.00000 0.00000 0.00001 0.00001 2.95525 D42 0.96186 -0.00000 0.00000 0.00001 0.00001 0.96187 D43 1.25200 0.00000 0.00000 -0.00000 -0.00000 1.25199 D44 -0.88654 0.00000 0.00000 -0.00001 -0.00001 -0.88654 D45 -2.93430 0.00000 0.00000 -0.00000 -0.00000 -2.93430 D46 2.32612 -0.00000 0.00000 -0.00005 -0.00005 2.32607 D47 -1.83242 -0.00000 0.00000 -0.00005 -0.00005 -1.83247 D48 0.28580 -0.00000 0.00000 -0.00005 -0.00005 0.28575 D49 1.06104 -0.00000 0.00000 -0.00001 -0.00001 1.06103 D50 -3.11432 -0.00000 0.00000 -0.00001 -0.00001 -3.11433 D51 -1.00750 -0.00000 0.00000 -0.00001 -0.00001 -1.00751 D52 -3.04978 -0.00000 0.00000 -0.00001 -0.00001 -3.04979 D53 -0.94196 0.00000 0.00000 -0.00001 -0.00001 -0.94196 D54 1.16486 -0.00000 0.00000 -0.00001 -0.00001 1.16486 D55 -1.11030 -0.00000 0.00000 -0.00001 -0.00001 -1.11031 D56 0.99752 0.00000 0.00000 -0.00001 -0.00001 0.99752 D57 3.10434 -0.00000 0.00000 -0.00001 -0.00001 3.10434 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-8.947249D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5295 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5407 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5388 -DE/DX = 0.0 ! ! R4 R(1,15) 1.557 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4461 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0948 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0938 -DE/DX = 0.0 ! ! R9 R(3,19) 1.2412 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0972 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0968 -DE/DX = 0.0 ! ! R13 R(8,28) 3.5506 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0962 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0952 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0951 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0973 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0973 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0944 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4461 -DE/DX = 0.0 ! ! R21 R(20,21) 1.3764 -DE/DX = 0.0 ! ! R22 R(21,22) 1.1163 -DE/DX = 0.0 ! ! R23 R(21,23) 1.5416 -DE/DX = 0.0 ! ! R24 R(21,27) 1.1206 -DE/DX = 0.0 ! ! R25 R(23,24) 1.098 -DE/DX = 0.0 ! ! R26 R(23,25) 1.0999 -DE/DX = 0.0 ! ! R27 R(23,26) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,7) 112.2409 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.8719 -DE/DX = 0.0 ! ! A3 A(2,1,15) 105.5168 -DE/DX = 0.0 ! ! A4 A(7,1,11) 109.8644 -DE/DX = 0.0 ! ! A5 A(7,1,15) 107.5249 -DE/DX = 0.0 ! ! A6 A(11,1,15) 109.6223 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5123 -DE/DX = 0.0 ! ! A8 A(1,2,6) 112.5065 -DE/DX = 0.0 ! ! A9 A(3,2,6) 115.076 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.8401 -DE/DX = 0.0 ! ! A11 A(2,3,5) 112.3755 -DE/DX = 0.0 ! ! A12 A(2,3,19) 111.1445 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.7656 -DE/DX = 0.0 ! ! A14 A(4,3,19) 103.7281 -DE/DX = 0.0 ! ! A15 A(5,3,19) 105.3164 -DE/DX = 0.0 ! ! A16 A(1,7,8) 110.9491 -DE/DX = 0.0 ! ! A17 A(1,7,9) 111.5667 -DE/DX = 0.0 ! ! A18 A(1,7,10) 109.7353 -DE/DX = 0.0 ! ! A19 A(8,7,9) 107.946 -DE/DX = 0.0 ! ! A20 A(8,7,10) 107.746 -DE/DX = 0.0 ! ! A21 A(9,7,10) 108.7871 -DE/DX = 0.0 ! ! A22 A(7,8,28) 68.5223 -DE/DX = 0.0 ! ! A23 A(1,11,12) 110.1454 -DE/DX = 0.0 ! ! A24 A(1,11,13) 110.1767 -DE/DX = 0.0 ! ! A25 A(1,11,14) 111.8323 -DE/DX = 0.0 ! ! A26 A(12,11,13) 108.5316 -DE/DX = 0.0 ! ! A27 A(12,11,14) 107.6494 -DE/DX = 0.0 ! ! A28 A(13,11,14) 108.4065 -DE/DX = 0.0 ! ! A29 A(1,15,16) 110.595 -DE/DX = 0.0 ! ! A30 A(1,15,17) 109.0272 -DE/DX = 0.0 ! ! A31 A(1,15,18) 112.0941 -DE/DX = 0.0 ! ! A32 A(16,15,17) 107.6223 -DE/DX = 0.0 ! ! A33 A(16,15,18) 107.796 -DE/DX = 0.0 ! ! A34 A(17,15,18) 109.6 -DE/DX = 0.0 ! ! A35 A(19,20,21) 103.8016 -DE/DX = 0.0 ! ! A36 A(20,21,22) 112.2887 -DE/DX = 0.0 ! ! A37 A(20,21,23) 113.1773 -DE/DX = 0.0 ! ! A38 A(20,21,27) 112.4581 -DE/DX = 0.0 ! ! A39 A(22,21,23) 107.3445 -DE/DX = 0.0 ! ! A40 A(22,21,27) 104.0061 -DE/DX = 0.0 ! ! A41 A(23,21,27) 106.968 -DE/DX = 0.0 ! ! A42 A(21,23,24) 110.3541 -DE/DX = 0.0 ! ! A43 A(21,23,25) 112.3219 -DE/DX = 0.0 ! ! A44 A(21,23,26) 110.1767 -DE/DX = 0.0 ! ! A45 A(24,23,25) 108.1553 -DE/DX = 0.0 ! ! A46 A(24,23,26) 107.4693 -DE/DX = 0.0 ! ! A47 A(25,23,26) 108.2072 -DE/DX = 0.0 ! ! A48 L(3,19,20,14,-1) 182.1894 -DE/DX = 0.0 ! ! A49 L(3,19,20,14,-2) 174.9557 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -172.001 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 45.6118 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -47.9634 -DE/DX = 0.0 ! ! D4 D(11,1,2,6) 169.6494 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 71.1806 -DE/DX = 0.0 ! ! D6 D(15,1,2,6) -71.2066 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) -51.2393 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) 69.1643 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) -170.1916 -DE/DX = 0.0 ! ! D10 D(11,1,7,8) -176.3866 -DE/DX = 0.0 ! ! D11 D(11,1,7,9) -55.983 -DE/DX = 0.0 ! ! D12 D(11,1,7,10) 64.6611 -DE/DX = 0.0 ! ! D13 D(15,1,7,8) 64.3693 -DE/DX = 0.0 ! ! D14 D(15,1,7,9) -175.2271 -DE/DX = 0.0 ! ! D15 D(15,1,7,10) -54.583 -DE/DX = 0.0 ! ! D16 D(2,1,11,12) -176.9005 -DE/DX = 0.0 ! ! D17 D(2,1,11,13) -57.1993 -DE/DX = 0.0 ! ! D18 D(2,1,11,14) 63.4384 -DE/DX = 0.0 ! ! D19 D(7,1,11,12) -51.5416 -DE/DX = 0.0 ! ! D20 D(7,1,11,13) 68.1595 -DE/DX = 0.0 ! ! D21 D(7,1,11,14) -171.2028 -DE/DX = 0.0 ! ! D22 D(15,1,11,12) 66.4096 -DE/DX = 0.0 ! ! D23 D(15,1,11,13) -173.8893 -DE/DX = 0.0 ! ! D24 D(15,1,11,14) -53.2516 -DE/DX = 0.0 ! ! D25 D(2,1,15,16) 67.0022 -DE/DX = 0.0 ! ! D26 D(2,1,15,17) -174.8537 -DE/DX = 0.0 ! ! D27 D(2,1,15,18) -53.3233 -DE/DX = 0.0 ! ! D28 D(7,1,15,16) -52.972 -DE/DX = 0.0 ! ! D29 D(7,1,15,17) 65.172 -DE/DX = 0.0 ! ! D30 D(7,1,15,18) -173.2976 -DE/DX = 0.0 ! ! D31 D(11,1,15,16) -172.3708 -DE/DX = 0.0 ! ! D32 D(11,1,15,17) -54.2268 -DE/DX = 0.0 ! ! D33 D(11,1,15,18) 67.3036 -DE/DX = 0.0 ! ! D34 D(1,2,3,4) 52.5662 -DE/DX = 0.0 ! ! D35 D(1,2,3,5) 178.1389 -DE/DX = 0.0 ! ! D36 D(1,2,3,19) -64.1188 -DE/DX = 0.0 ! ! D37 D(6,2,3,4) -165.9336 -DE/DX = 0.0 ! ! D38 D(6,2,3,5) -40.3609 -DE/DX = 0.0 ! ! D39 D(6,2,3,19) 77.3813 -DE/DX = 0.0 ! ! D40 D(2,3,20,21) -67.154 -DE/DX = 0.0 ! ! D41 D(4,3,20,21) 169.3228 -DE/DX = 0.0 ! ! D42 D(5,3,20,21) 55.1106 -DE/DX = 0.0 ! ! D43 D(1,7,8,28) 71.734 -DE/DX = 0.0 ! ! D44 D(9,7,8,28) -50.7949 -DE/DX = 0.0 ! ! D45 D(10,7,8,28) -168.123 -DE/DX = 0.0 ! ! D46 D(19,20,21,22) 133.277 -DE/DX = 0.0 ! ! D47 D(19,20,21,23) -104.9898 -DE/DX = 0.0 ! ! D48 D(19,20,21,27) 16.3749 -DE/DX = 0.0 ! ! D49 D(20,21,23,24) 60.7931 -DE/DX = 0.0 ! ! D50 D(20,21,23,25) -178.4375 -DE/DX = 0.0 ! ! D51 D(20,21,23,26) -57.7256 -DE/DX = 0.0 ! ! D52 D(22,21,23,24) -174.7395 -DE/DX = 0.0 ! ! D53 D(22,21,23,25) -53.9701 -DE/DX = 0.0 ! ! D54 D(22,21,23,26) 66.7418 -DE/DX = 0.0 ! ! D55 D(27,21,23,24) -63.6155 -DE/DX = 0.0 ! ! D56 D(27,21,23,25) 57.1539 -DE/DX = 0.0 ! ! D57 D(27,21,23,26) 177.8658 -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 0.195791D+01 0.497651D+01 0.165999D+02 x -0.170993D+01 -0.434620D+01 -0.144974D+02 y 0.243978D+00 0.620131D+00 0.206853D+01 z -0.921973D+00 -0.234342D+01 -0.781681D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.180147D+03 0.266950D+02 0.297021D+02 aniso 0.122619D+03 0.181702D+02 0.202171D+02 xx 0.164877D+03 0.244323D+02 0.271846D+02 yx -0.537138D+02 -0.795956D+01 -0.885621D+01 yy 0.231102D+03 0.342458D+02 0.381036D+02 zx 0.793034D+01 0.117515D+01 0.130754D+01 zy 0.348346D+01 0.516196D+00 0.574346D+00 zz 0.144460D+03 0.214067D+02 0.238182D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.10274508 -0.17324631 -0.21004414 6 -1.96071794 -0.98417577 -2.27020633 6 -1.22446850 -1.08072145 -4.90007757 1 0.48969482 -2.18551744 -5.24854404 1 -2.75069496 -1.75488520 -6.12024048 1 -3.86960483 -0.29854217 -1.92359440 6 -1.18175156 -0.56910560 2.46490837 1 -3.06083161 0.28964108 2.64090507 1 -1.35310844 -2.57387355 2.92486165 1 0.05790391 0.33222057 3.86006267 6 2.45241993 -1.53926142 -0.45694428 1 3.70429635 -0.99823081 1.10242851 1 2.17468769 -3.58925935 -0.39657302 1 3.41247855 -1.06178366 -2.22686805 6 0.28204612 2.71869510 -0.59113449 1 -1.46749511 3.74901316 -0.17025389 1 1.73653183 3.38664006 0.72713763 1 0.83718949 3.18088395 -2.52907188 1 -0.68396418 1.05462705 -5.70634886 8 -0.04980194 3.44466430 -6.86960365 6 -2.30358107 4.74272825 -6.88887789 1 -2.09089058 6.72539685 -6.20039106 6 -3.53284693 4.86668623 -9.52721057 1 -3.94834804 2.95554043 -10.22034969 1 -5.30475654 5.95333693 -9.52231819 1 -2.23340077 5.75156528 -10.88133398 1 -3.73597564 3.89612819 -5.57882658 35 -3.22595741 -5.21909297 -1.18607515 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.195791D+01 0.497651D+01 0.165999D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.195791D+01 0.497651D+01 0.165999D+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 0.180147D+03 0.266950D+02 0.297021D+02 aniso 0.122619D+03 0.181702D+02 0.202171D+02 xx 0.138721D+03 0.205563D+02 0.228720D+02 yx 0.218263D+02 0.323432D+01 0.359866D+01 yy 0.222535D+03 0.329763D+02 0.366911D+02 zx -0.378767D+01 -0.561275D+00 -0.624503D+00 zy -0.525752D+02 -0.779084D+01 -0.866848D+01 zz 0.179183D+03 0.265522D+02 0.295434D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C8H18Br1O1(1-)\BESSELMAN\22- Oct-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\C8H18OBr(-1) E2 TS\\-1,1\C,0.0776788772,0.0728367636,0.111 248546\C,0.5881762776,0.288836743,1.5367580362\C,1.994937392,0.1947954 052,1.8581959591\H,2.6359627152,0.8173921651,1.2256752896\H,2.19639200 08,0.4075658192,2.9120516747\H,-0.085191139,-0.122036718,2.2873732259\ 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IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 51 minutes 30.0 seconds. Elapsed time: 0 days 0 hours 4 minutes 19.2 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 22 05:40:40 2020.