Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/523063/Gau-21954.inp" -scrdir="/scratch/webmo-13362/523063/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21955. 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 21-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcFC) SCRF=(PCM,Solvent=1-prop anol) 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=54,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=54/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=54,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=54/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C8H18OCl(-1) E2 zaitsev ----------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 C 5 B5 4 A4 1 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 C 5 B9 4 A8 1 D7 0 H 10 B10 5 A9 4 D8 0 H 10 B11 5 A10 4 D9 0 H 10 B12 5 A11 4 D10 0 H 4 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 O 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 H 18 B18 17 A17 1 D16 0 C 18 B19 17 A18 19 D17 0 H 20 B20 18 A19 17 D18 0 C 20 B21 18 A20 17 D19 0 H 22 B22 20 A21 18 D20 0 H 22 B23 20 A22 18 D21 0 H 22 B24 20 A23 18 D22 0 H 20 B25 18 A24 17 D23 0 H 18 B26 17 A25 19 D24 0 Cl 1 B27 2 A26 3 D25 0 Variables: B1 1.0982 B2 1.09623 B3 1.52601 B4 1.455 B5 1.5089 B6 1.09257 B7 1.09963 B8 1.09334 B9 1.51078 B10 1.09242 B11 1.09141 B12 1.10001 B13 1.09654 B14 1.09623 B15 2.22148 B16 3.52498 B17 1.37342 B18 1.12164 B19 1.54707 B20 1.10091 B21 1.53148 B22 1.09808 B23 1.09792 B24 1.09711 B25 1.1005 B26 1.12122 B27 3.58358 A1 107.77659 A2 112.24003 A3 119.31215 A4 114.55646 A5 112.49982 A6 105.76554 A7 111.80401 A8 117.8488 A9 111.61609 A10 112.48658 A11 107.43495 A12 111.60497 A13 107.70872 A14 143.42827 A15 159.04119 A16 115.32504 A17 112.73593 A18 113.8683 A19 108.08712 A20 114.50633 A21 111.18517 A22 111.24721 A23 111.94208 A24 108.15154 A25 112.95345 A26 57.37538 D1 -123.66178 D2 60.59573 D3 -179.98598 D4 173.35315 D5 -67.37035 D6 49.79091 D7 41.47623 D8 -176.62758 D9 -53.74924 D10 65.03771 D11 -70.61937 D12 115.09547 D13 -119.87524 D14 -117.09265 D15 -76.28125 D16 143.75356 D17 121.60246 D18 58.85312 D19 -178.54213 D20 -59.64138 D21 59.90484 D22 -179.83094 D23 -55.60457 D24 -117.42516 D25 -105.23283 Add virtual bond connecting atoms H16 and C4 Dist= 2.29D+00. Add virtual bond connecting atoms O17 and H16 Dist= 2.85D+00. Add virtual bond connecting atoms Cl28 and C5 Dist= 4.30D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0982 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0962 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.526 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0962 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.455 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.0965 calculate D2E/DX2 analytically ! ! R7 R(4,16) 1.2132 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.5089 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.5108 calculate D2E/DX2 analytically ! ! R10 R(5,28) 2.2767 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0924 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0914 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.1 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.5103 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.3734 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.1216 calculate D2E/DX2 analytically ! ! R20 R(18,20) 1.5471 calculate D2E/DX2 analytically ! ! R21 R(18,27) 1.1212 calculate D2E/DX2 analytically ! ! R22 R(20,21) 1.1009 calculate D2E/DX2 analytically ! ! R23 R(20,22) 1.5315 calculate D2E/DX2 analytically ! ! R24 R(20,26) 1.1005 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0981 calculate D2E/DX2 analytically ! ! R26 R(22,24) 1.0979 calculate D2E/DX2 analytically ! ! R27 R(22,25) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.7766 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 112.24 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 107.7087 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.9009 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 106.9701 calculate D2E/DX2 analytically ! ! A6 A(4,1,15) 110.0112 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.3121 calculate D2E/DX2 analytically ! ! A8 A(1,4,14) 111.605 calculate D2E/DX2 analytically ! ! A9 A(1,4,16) 107.8432 calculate D2E/DX2 analytically ! ! A10 A(5,4,14) 110.7262 calculate D2E/DX2 analytically ! ! A11 A(5,4,16) 101.6307 calculate D2E/DX2 analytically ! ! A12 A(14,4,16) 104.0765 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 114.5565 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 117.8488 calculate D2E/DX2 analytically ! ! A15 A(4,5,28) 107.6892 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 114.1126 calculate D2E/DX2 analytically ! ! A17 A(6,5,28) 100.0753 calculate D2E/DX2 analytically ! ! A18 A(10,5,28) 99.2997 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 112.4998 calculate D2E/DX2 analytically ! ! A20 A(5,6,8) 105.7655 calculate D2E/DX2 analytically ! ! A21 A(5,6,9) 111.804 calculate D2E/DX2 analytically ! ! A22 A(7,6,8) 109.3191 calculate D2E/DX2 analytically ! ! A23 A(7,6,9) 109.3951 calculate D2E/DX2 analytically ! ! A24 A(8,6,9) 107.8771 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 111.6161 calculate D2E/DX2 analytically ! ! A26 A(5,10,12) 112.4866 calculate D2E/DX2 analytically ! ! A27 A(5,10,13) 107.435 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 108.9906 calculate D2E/DX2 analytically ! ! A29 A(11,10,13) 108.095 calculate D2E/DX2 analytically ! ! A30 A(12,10,13) 108.0534 calculate D2E/DX2 analytically ! ! A31 A(16,17,18) 105.6969 calculate D2E/DX2 analytically ! ! A32 A(17,18,19) 112.7359 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 113.8683 calculate D2E/DX2 analytically ! ! A34 A(17,18,27) 112.9535 calculate D2E/DX2 analytically ! ! A35 A(19,18,20) 106.5938 calculate D2E/DX2 analytically ! ! A36 A(19,18,27) 103.9127 calculate D2E/DX2 analytically ! ! A37 A(20,18,27) 105.9948 calculate D2E/DX2 analytically ! ! A38 A(18,20,21) 108.0871 calculate D2E/DX2 analytically ! ! A39 A(18,20,22) 114.5063 calculate D2E/DX2 analytically ! ! A40 A(18,20,26) 108.1515 calculate D2E/DX2 analytically ! ! A41 A(21,20,22) 109.7121 calculate D2E/DX2 analytically ! ! A42 A(21,20,26) 106.0966 calculate D2E/DX2 analytically ! ! A43 A(22,20,26) 109.9318 calculate D2E/DX2 analytically ! ! A44 A(20,22,23) 111.1852 calculate D2E/DX2 analytically ! ! A45 A(20,22,24) 111.2472 calculate D2E/DX2 analytically ! ! A46 A(20,22,25) 111.9421 calculate D2E/DX2 analytically ! ! A47 A(23,22,24) 107.3124 calculate D2E/DX2 analytically ! ! A48 A(23,22,25) 107.4501 calculate D2E/DX2 analytically ! ! A49 A(24,22,25) 107.475 calculate D2E/DX2 analytically ! ! A50 L(4,16,17,6,-1) 179.1427 calculate D2E/DX2 analytically ! ! A51 L(4,16,17,6,-2) 182.6872 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 60.5957 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,14) -70.6194 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,16) 175.6589 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -60.729 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,14) 168.0558 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,16) 54.3341 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) -179.4928 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,14) 49.2921 calculate D2E/DX2 analytically ! ! D9 D(15,1,4,16) -64.4296 calculate D2E/DX2 analytically ! ! D10 D(1,4,5,6) -179.986 calculate D2E/DX2 analytically ! ! D11 D(1,4,5,10) 41.4762 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,28) -69.6447 calculate D2E/DX2 analytically ! ! D13 D(14,4,5,6) -48.385 calculate D2E/DX2 analytically ! ! D14 D(14,4,5,10) 173.0772 calculate D2E/DX2 analytically ! ! D15 D(14,4,5,28) 61.9562 calculate D2E/DX2 analytically ! ! D16 D(16,4,5,6) 61.698 calculate D2E/DX2 analytically ! ! D17 D(16,4,5,10) -76.8398 calculate D2E/DX2 analytically ! ! D18 D(16,4,5,28) 172.0392 calculate D2E/DX2 analytically ! ! D19 D(1,4,17,18) 120.0549 calculate D2E/DX2 analytically ! ! D20 D(5,4,17,18) -113.0362 calculate D2E/DX2 analytically ! ! D21 D(14,4,17,18) 1.6719 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 173.3531 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,8) -67.3703 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 49.7909 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -46.5437 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,8) 72.7328 calculate D2E/DX2 analytically ! ! D27 D(10,5,6,9) -170.1059 calculate D2E/DX2 analytically ! ! D28 D(28,5,6,7) 58.4877 calculate D2E/DX2 analytically ! ! D29 D(28,5,6,8) 177.7642 calculate D2E/DX2 analytically ! ! D30 D(28,5,6,9) -65.0745 calculate D2E/DX2 analytically ! ! D31 D(4,5,10,11) -176.6276 calculate D2E/DX2 analytically ! ! D32 D(4,5,10,12) -53.7492 calculate D2E/DX2 analytically ! ! D33 D(4,5,10,13) 65.0377 calculate D2E/DX2 analytically ! ! D34 D(6,5,10,11) 44.6578 calculate D2E/DX2 analytically ! ! D35 D(6,5,10,12) 167.5362 calculate D2E/DX2 analytically ! ! D36 D(6,5,10,13) -73.6769 calculate D2E/DX2 analytically ! ! D37 D(28,5,10,11) -60.8584 calculate D2E/DX2 analytically ! ! D38 D(28,5,10,12) 62.0199 calculate D2E/DX2 analytically ! ! D39 D(28,5,10,13) -179.1931 calculate D2E/DX2 analytically ! ! D40 D(16,17,18,19) 120.9218 calculate D2E/DX2 analytically ! ! D41 D(16,17,18,20) -117.4757 calculate D2E/DX2 analytically ! ! D42 D(16,17,18,27) 3.4967 calculate D2E/DX2 analytically ! ! D43 D(17,18,20,21) 58.8531 calculate D2E/DX2 analytically ! ! D44 D(17,18,20,22) -178.5421 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,26) -55.6046 calculate D2E/DX2 analytically ! ! D46 D(19,18,20,21) -176.1976 calculate D2E/DX2 analytically ! ! D47 D(19,18,20,22) -53.5929 calculate D2E/DX2 analytically ! ! D48 D(19,18,20,26) 69.3447 calculate D2E/DX2 analytically ! ! D49 D(27,18,20,21) -65.9294 calculate D2E/DX2 analytically ! ! D50 D(27,18,20,22) 56.6753 calculate D2E/DX2 analytically ! ! D51 D(27,18,20,26) 179.6129 calculate D2E/DX2 analytically ! ! D52 D(18,20,22,23) -59.6414 calculate D2E/DX2 analytically ! ! D53 D(18,20,22,24) 59.9048 calculate D2E/DX2 analytically ! ! D54 D(18,20,22,25) -179.8309 calculate D2E/DX2 analytically ! ! D55 D(21,20,22,23) 62.0786 calculate D2E/DX2 analytically ! ! D56 D(21,20,22,24) -178.3752 calculate D2E/DX2 analytically ! ! D57 D(21,20,22,25) -58.111 calculate D2E/DX2 analytically ! ! D58 D(26,20,22,23) 178.3873 calculate D2E/DX2 analytically ! ! D59 D(26,20,22,24) -62.0665 calculate D2E/DX2 analytically ! ! D60 D(26,20,22,25) 58.1977 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 148 maximum allowed number of steps= 168. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.098195 3 1 0 1.043891 0.000000 -0.334686 4 6 0 -0.782924 1.175643 -0.577575 5 6 0 -0.359117 2.533287 -0.270622 6 6 0 -1.208618 3.611989 -0.896333 7 1 0 -0.934091 4.612210 -0.552962 8 1 0 -1.034468 3.538695 -1.979604 9 1 0 -2.274040 3.445794 -0.715675 10 6 0 1.122226 2.829832 -0.282176 11 1 0 1.328881 3.859463 0.018696 12 1 0 1.688637 2.152018 0.358851 13 1 0 1.476689 2.698043 -1.315139 14 1 0 -1.861521 1.060194 -0.417244 15 1 0 -0.442911 -0.945708 -0.333449 16 1 0 -0.659313 1.147727 -1.784094 17 8 0 -0.574241 1.122519 -3.291759 18 6 0 -1.868837 1.005112 -3.735064 19 1 0 -2.179234 1.855794 -4.396936 20 6 0 -2.143569 -0.294600 -4.527968 21 1 0 -1.911530 -1.149376 -3.874120 22 6 0 -3.574018 -0.424151 -5.059438 23 1 0 -4.304990 -0.404861 -4.240232 24 1 0 -3.822499 0.401978 -5.738553 25 1 0 -3.723058 -1.360529 -5.611371 26 1 0 -1.427431 -0.345227 -5.362046 27 1 0 -2.619513 1.023580 -2.902424 28 17 0 -0.792999 2.912125 1.932024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098195 0.000000 3 H 1.096231 1.772811 0.000000 4 C 1.526007 2.191646 2.185951 0.000000 5 C 2.572886 2.901752 2.896563 1.455001 0.000000 6 C 3.912880 4.299461 4.293682 2.493713 1.508896 7 H 4.738225 4.987116 5.023200 3.439978 2.175370 8 H 4.184653 4.802639 4.421278 2.759163 2.094652 9 H 4.190101 4.509422 4.798679 2.719575 2.167412 10 C 3.057280 3.342568 2.831403 2.540314 1.510778 11 H 4.081879 4.222168 3.886072 3.466721 2.166053 12 H 2.758885 2.833603 2.351143 2.817590 2.175981 13 H 3.345092 3.909505 2.903108 2.822686 2.118571 14 H 2.182514 2.624086 3.093905 1.096543 2.109199 15 H 1.096231 1.772044 1.762085 2.162252 3.480570 16 H 2.221477 3.171681 2.513755 1.213156 2.073763 17 O 3.524979 4.567439 3.552841 2.722713 3.341229 18 C 4.295755 5.278560 4.588770 3.343356 4.076387 19 H 5.246530 6.195926 5.507666 4.123083 4.560515 20 C 5.018384 6.027885 5.275444 4.429286 5.413521 21 H 4.470326 5.449673 4.752175 4.188875 5.381189 22 C 6.208979 7.132318 6.620292 5.516942 6.481882 23 H 6.056106 6.869910 6.635340 5.321466 6.321427 24 H 6.906814 7.843100 7.283208 6.039311 6.814379 25 H 6.870203 7.792976 7.240045 6.357331 7.416300 26 H 5.559521 6.625063 5.612571 5.061580 5.945564 27 H 4.041489 4.890247 4.589283 2.966666 3.783515 28 Cl 3.583579 3.131228 4.122210 3.051812 2.276713 6 7 8 9 10 6 C 0.000000 7 H 1.092571 0.000000 8 H 1.099625 1.788244 0.000000 9 H 1.093335 1.783947 1.772763 0.000000 10 C 2.534126 2.734710 2.834622 3.478787 0.000000 11 H 2.708768 2.452440 3.111514 3.700198 1.092416 12 H 3.478662 3.709804 3.847927 4.304796 1.091406 13 H 2.867328 3.171247 2.730224 3.871235 1.100011 14 H 2.677212 3.673604 3.044332 2.439328 3.471687 15 H 4.655722 5.583896 4.813485 4.773303 4.087417 16 H 2.676274 3.686981 2.428105 3.004992 2.873868 17 O 3.512543 4.450667 2.787735 3.863047 3.853635 18 C 3.910254 4.900069 3.193251 3.903566 4.919197 19 H 4.034915 4.891252 3.160085 4.011081 5.364666 20 C 5.415195 6.429642 4.734809 5.342392 6.201149 21 H 5.659673 6.721708 5.131904 5.587735 6.159532 22 C 6.262346 7.255513 5.624841 5.961098 7.447506 23 H 6.074888 7.080249 5.599856 5.601322 7.455476 24 H 6.370529 7.277315 5.633987 6.073866 7.753505 25 H 7.299310 8.308998 6.664881 7.012006 8.332840 26 H 5.970764 6.924367 5.165286 6.056183 6.510517 27 H 3.565793 4.608566 3.112839 3.281515 4.912113 28 Cl 2.943154 3.014192 3.968846 3.080357 2.928744 11 12 13 14 15 11 H 0.000000 12 H 1.777779 0.000000 13 H 1.774785 1.773501 0.000000 14 H 4.266688 3.794473 3.825234 0.000000 15 H 5.133510 3.823438 4.233852 2.458276 0.000000 16 H 3.815296 3.333719 2.680654 1.822429 2.556104 17 O 4.698069 4.416722 3.255091 3.150208 3.611981 18 C 5.697670 5.543569 4.462578 3.318285 4.172523 19 H 5.984929 6.137238 4.855166 4.070856 5.232127 20 C 7.070100 6.674784 5.690734 4.337404 4.572764 21 H 7.123395 6.463625 5.729839 4.103010 3.838577 22 C 8.256829 7.980604 7.019795 5.165839 5.693051 23 H 8.250057 7.975761 7.184149 4.767826 5.520066 24 H 8.463855 8.403189 7.274607 5.709204 6.515598 25 H 9.190651 8.790221 7.871912 6.025295 6.227994 26 H 7.364039 6.976730 5.837196 5.158944 5.159132 27 H 5.671419 5.519913 4.701295 2.598463 3.900682 28 Cl 3.010092 3.034988 3.967541 3.176547 4.487516 16 17 18 19 20 16 H 0.000000 17 O 1.510273 0.000000 18 C 2.299907 1.373421 0.000000 19 H 3.104588 2.082094 1.121642 0.000000 20 C 3.436884 2.449333 1.547070 2.154678 0.000000 21 H 3.348573 2.699814 2.159393 3.062034 1.100910 22 C 4.657702 3.809927 2.589286 2.753630 1.531479 23 H 4.661985 4.141375 2.859731 3.107081 2.183275 24 H 5.118558 4.130032 2.862609 2.571738 2.183928 25 H 5.506899 4.632622 3.543292 3.768684 2.191974 26 H 3.952297 2.677368 2.159936 2.518162 1.100501 27 H 2.260190 2.084349 1.121224 1.766350 2.146279 28 Cl 4.115885 5.526161 6.075361 6.564543 7.337481 21 22 23 24 25 21 H 0.000000 22 C 2.166748 0.000000 23 H 2.533178 1.098085 0.000000 24 H 3.087817 1.097920 1.768828 0.000000 25 H 2.518782 1.097109 1.769737 1.769885 0.000000 26 H 1.759242 2.169248 3.089073 2.537011 2.522480 27 H 2.483379 2.767619 2.582829 3.142800 3.773617 28 Cl 7.173438 8.230756 7.837935 8.620700 9.151155 26 27 28 26 H 0.000000 27 H 3.056866 0.000000 28 Cl 8.013508 5.502240 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.841134 2.149232 -0.122718 2 1 0 1.768632 2.451855 -0.626900 3 1 0 0.911571 2.464212 0.924922 4 6 0 0.576493 0.651773 -0.250310 5 6 0 1.542622 -0.291115 0.292448 6 6 0 1.174568 -1.742640 0.107037 7 1 0 1.972601 -2.419701 0.420794 8 1 0 0.288159 -1.908823 0.736194 9 1 0 0.897777 -1.962449 -0.927590 10 6 0 2.157026 0.023015 1.636427 11 1 0 2.908415 -0.718073 1.918518 12 1 0 2.608659 1.016119 1.667075 13 1 0 1.349817 -0.007575 2.383088 14 1 0 0.299141 0.376639 -1.274900 15 1 0 0.017152 2.715449 -0.572355 16 1 0 -0.412267 0.392045 0.402869 17 8 0 -1.667276 0.031919 1.161939 18 6 0 -2.528314 -0.492093 0.229035 19 1 0 -2.839200 -1.542952 0.468045 20 6 0 -3.830389 0.324139 0.050731 21 1 0 -3.554484 1.345818 -0.252668 22 6 0 -4.816881 -0.266493 -0.960909 23 1 0 -4.364256 -0.342839 -1.958452 24 1 0 -5.131578 -1.276379 -0.666758 25 1 0 -5.722111 0.345956 -1.056366 26 1 0 -4.313599 0.418133 1.034995 27 1 0 -2.071349 -0.571701 -0.791744 28 17 0 3.413387 -0.186235 -1.000866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8571174 0.3687294 0.3635900 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 628.2653770012 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 : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.66D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12867123. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 465. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1848 465. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2067. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1484 511. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.01113 SCF Done: E(RB3LYP) = -851.192990397 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 190 NBasis= 190 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 190 NOA= 46 NOB= 46 NVA= 144 NVB= 144 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= 20.5240, EpsInf= 1.9182) 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= 20.5240, EpsInf= 1.9182) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=176844541. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 7.61D-15 1.15D-09 XBig12= 1.18D-01 1.24D-01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.61D-15 1.15D-09 XBig12= 5.29D-03 1.36D-02. 81 vectors produced by pass 2 Test12= 7.61D-15 1.15D-09 XBig12= 4.05D-05 1.43D-03. 81 vectors produced by pass 3 Test12= 7.61D-15 1.15D-09 XBig12= 1.25D-07 4.49D-05. 81 vectors produced by pass 4 Test12= 7.61D-15 1.15D-09 XBig12= 9.80D-11 1.17D-06. 41 vectors produced by pass 5 Test12= 7.61D-15 1.15D-09 XBig12= 7.70D-14 3.32D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 446 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.46059 -19.01599 -10.24021 -10.17364 -10.17343 Alpha occ. eigenvalues -- -10.16997 -10.15997 -10.15803 -10.14706 -10.14693 Alpha occ. eigenvalues -- -9.37499 -7.13558 -7.13121 -7.13119 -0.87876 Alpha occ. eigenvalues -- -0.81481 -0.73616 -0.72259 -0.71197 -0.68696 Alpha occ. eigenvalues -- -0.62000 -0.61419 -0.53916 -0.51199 -0.44837 Alpha occ. eigenvalues -- -0.44585 -0.43191 -0.42182 -0.40091 -0.39185 Alpha occ. eigenvalues -- -0.38441 -0.37542 -0.36989 -0.36437 -0.35641 Alpha occ. eigenvalues -- -0.32993 -0.32651 -0.32042 -0.31371 -0.30421 Alpha occ. eigenvalues -- -0.29491 -0.26193 -0.25061 -0.24997 -0.16245 Alpha occ. eigenvalues -- -0.15544 Alpha virt. eigenvalues -- -0.01876 0.09998 0.11555 0.13160 0.14328 Alpha virt. eigenvalues -- 0.15497 0.16333 0.16861 0.17418 0.17495 Alpha virt. eigenvalues -- 0.18294 0.18817 0.18887 0.20058 0.20289 Alpha virt. eigenvalues -- 0.21310 0.22461 0.23178 0.25165 0.26168 Alpha virt. eigenvalues -- 0.26510 0.27349 0.29646 0.29821 0.31572 Alpha virt. eigenvalues -- 0.35059 0.40661 0.47264 0.48129 0.49793 Alpha virt. eigenvalues -- 0.50200 0.51548 0.55652 0.55972 0.57086 Alpha virt. eigenvalues -- 0.57292 0.59626 0.60553 0.61571 0.63088 Alpha virt. eigenvalues -- 0.64382 0.66131 0.66995 0.70347 0.72310 Alpha virt. eigenvalues -- 0.72965 0.74051 0.75976 0.77144 0.77370 Alpha virt. eigenvalues -- 0.79222 0.82256 0.84815 0.86007 0.88580 Alpha virt. eigenvalues -- 0.89275 0.89855 0.90405 0.90790 0.91401 Alpha virt. eigenvalues -- 0.91686 0.92547 0.93174 0.94064 0.94635 Alpha virt. eigenvalues -- 0.95312 0.95762 0.97927 0.98200 0.98462 Alpha virt. eigenvalues -- 0.99410 0.99982 1.00253 1.02620 1.03253 Alpha virt. eigenvalues -- 1.03839 1.06018 1.08747 1.12830 1.17820 Alpha virt. eigenvalues -- 1.24374 1.36614 1.38076 1.40762 1.43434 Alpha virt. eigenvalues -- 1.45492 1.46884 1.49274 1.49901 1.51719 Alpha virt. eigenvalues -- 1.56115 1.63568 1.65595 1.71860 1.72848 Alpha virt. eigenvalues -- 1.78767 1.82684 1.85959 1.88946 1.90567 Alpha virt. eigenvalues -- 1.91549 1.93876 1.95992 1.97832 1.99684 Alpha virt. eigenvalues -- 2.01826 2.03643 2.05453 2.09404 2.10493 Alpha virt. eigenvalues -- 2.12765 2.13634 2.19007 2.22220 2.24085 Alpha virt. eigenvalues -- 2.25574 2.27237 2.30572 2.32613 2.32929 Alpha virt. eigenvalues -- 2.35081 2.36687 2.39001 2.45767 2.50240 Alpha virt. eigenvalues -- 2.54138 2.55210 2.56809 2.63090 2.66224 Alpha virt. eigenvalues -- 2.79830 2.80776 2.83768 2.98253 3.97895 Alpha virt. eigenvalues -- 4.16875 4.18467 4.26759 4.30301 4.32265 Alpha virt. eigenvalues -- 4.33912 4.48368 4.51771 4.61688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.089463 0.369327 0.375817 0.352568 -0.037875 0.005077 2 H 0.369327 0.585198 -0.034728 -0.034081 -0.007645 0.000047 3 H 0.375817 -0.034728 0.582466 -0.033659 -0.006700 -0.000006 4 C 0.352568 -0.034081 -0.033659 5.336893 0.431559 -0.059837 5 C -0.037875 -0.007645 -0.006700 0.431559 4.819650 0.379000 6 C 0.005077 0.000047 -0.000006 -0.059837 0.379000 5.187815 7 H -0.000168 0.000005 0.000001 0.005559 -0.027059 0.361471 8 H 0.000131 -0.000030 0.000020 -0.006621 -0.028535 0.330864 9 H -0.000048 0.000014 0.000000 -0.003332 -0.028308 0.370021 10 C -0.007300 -0.000568 0.003406 -0.061853 0.373337 -0.060695 11 H 0.000141 -0.000021 -0.000052 0.005276 -0.027112 -0.005501 12 H 0.002961 0.001379 0.000779 -0.005858 -0.025105 0.004871 13 H 0.000117 -0.000083 0.000868 -0.005485 -0.028808 -0.003132 14 H -0.043965 -0.001910 0.004839 0.367438 -0.035521 -0.007463 15 H 0.369163 -0.032458 -0.030673 -0.028966 0.004756 -0.000140 16 H -0.019874 0.002554 -0.002675 0.182464 -0.020178 -0.002948 17 O 0.001358 -0.000034 0.000586 -0.095329 -0.003571 -0.004965 18 C 0.000209 -0.000009 -0.000023 0.005529 -0.000543 -0.000173 19 H -0.000007 0.000000 0.000001 -0.001380 -0.000083 0.000657 20 C -0.000005 -0.000000 0.000002 -0.000529 -0.000007 -0.000030 21 H -0.000023 0.000001 0.000002 -0.000101 0.000002 0.000001 22 C -0.000001 0.000000 -0.000000 0.000027 0.000001 0.000001 23 H 0.000000 -0.000000 -0.000000 -0.000001 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 0.000001 0.000000 -0.000000 0.000038 0.000001 0.000000 27 H -0.000193 0.000015 -0.000015 0.014084 0.000360 0.000094 28 Cl -0.006112 0.010661 -0.000244 -0.043920 0.117229 -0.047603 7 8 9 10 11 12 1 C -0.000168 0.000131 -0.000048 -0.007300 0.000141 0.002961 2 H 0.000005 -0.000030 0.000014 -0.000568 -0.000021 0.001379 3 H 0.000001 0.000020 0.000000 0.003406 -0.000052 0.000779 4 C 0.005559 -0.006621 -0.003332 -0.061853 0.005276 -0.005858 5 C -0.027059 -0.028535 -0.028308 0.373337 -0.027112 -0.025105 6 C 0.361471 0.330864 0.370021 -0.060695 -0.005501 0.004871 7 H 0.559316 -0.024365 -0.028245 -0.005391 0.004515 0.000012 8 H -0.024365 0.561720 -0.026492 -0.003847 0.000107 -0.000092 9 H -0.028245 -0.026492 0.548951 0.005179 0.000015 -0.000170 10 C -0.005391 -0.003847 0.005179 5.166765 0.369208 0.370483 11 H 0.004515 0.000107 0.000015 0.369208 0.550078 -0.027985 12 H 0.000012 -0.000092 -0.000170 0.370483 -0.027985 0.538723 13 H 0.000145 0.002901 -0.000106 0.350088 -0.027809 -0.027205 14 H -0.000026 0.000469 0.004840 0.006244 -0.000179 -0.000052 15 H 0.000002 -0.000001 -0.000007 0.000179 -0.000003 -0.000082 16 H -0.000102 0.000814 -0.000503 -0.002945 -0.000091 -0.000035 17 O 0.000029 0.017067 -0.000194 -0.001007 -0.000004 -0.000021 18 C 0.000014 0.002148 -0.000071 -0.000016 -0.000000 0.000000 19 H -0.000015 -0.001395 -0.000045 0.000015 -0.000000 -0.000000 20 C -0.000000 0.000213 -0.000001 -0.000001 -0.000000 -0.000000 21 H -0.000000 -0.000005 -0.000000 0.000000 -0.000000 -0.000000 22 C -0.000000 -0.000010 0.000000 0.000000 0.000000 0.000000 23 H 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 -0.000003 0.000000 -0.000000 0.000000 0.000000 27 H 0.000027 -0.001292 0.000943 -0.000006 0.000001 0.000001 28 Cl -0.000303 0.003446 -0.001202 -0.047665 -0.001013 -0.001731 13 14 15 16 17 18 1 C 0.000117 -0.043965 0.369163 -0.019874 0.001358 0.000209 2 H -0.000083 -0.001910 -0.032458 0.002554 -0.000034 -0.000009 3 H 0.000868 0.004839 -0.030673 -0.002675 0.000586 -0.000023 4 C -0.005485 0.367438 -0.028966 0.182464 -0.095329 0.005529 5 C -0.028808 -0.035521 0.004756 -0.020178 -0.003571 -0.000543 6 C -0.003132 -0.007463 -0.000140 -0.002948 -0.004965 -0.000173 7 H 0.000145 -0.000026 0.000002 -0.000102 0.000029 0.000014 8 H 0.002901 0.000469 -0.000001 0.000814 0.017067 0.002148 9 H -0.000106 0.004840 -0.000007 -0.000503 -0.000194 -0.000071 10 C 0.350088 0.006244 0.000179 -0.002945 -0.001007 -0.000016 11 H -0.027809 -0.000179 -0.000003 -0.000091 -0.000004 -0.000000 12 H -0.027205 -0.000052 -0.000082 -0.000035 -0.000021 0.000000 13 H 0.561758 0.000015 -0.000021 0.001935 0.003256 -0.000094 14 H 0.000015 0.605265 -0.003792 -0.024410 -0.000519 -0.000932 15 H -0.000021 -0.003792 0.585051 -0.001015 0.000601 0.000087 16 H 0.001935 -0.024410 -0.001015 0.496377 0.142252 -0.021495 17 O 0.003256 -0.000519 0.000601 0.142252 8.514312 0.304630 18 C -0.000094 -0.000932 0.000087 -0.021495 0.304630 4.748084 19 H -0.000008 -0.000002 0.000005 0.005689 -0.049516 0.332261 20 C 0.000005 0.000013 -0.000032 0.001440 -0.063719 0.357156 21 H -0.000000 0.000002 0.000188 0.001047 0.007189 -0.033074 22 C -0.000000 -0.000001 0.000001 -0.000080 0.003838 -0.027640 23 H -0.000000 -0.000000 -0.000000 -0.000010 0.000004 -0.004078 24 H -0.000000 -0.000000 0.000000 0.000003 0.000017 -0.004020 25 H 0.000000 0.000000 -0.000000 0.000002 -0.000058 0.003162 26 H -0.000000 0.000002 -0.000001 -0.000310 0.005897 -0.034982 27 H -0.000015 0.004356 -0.000093 -0.024203 -0.055265 0.319886 28 Cl 0.003850 -0.002481 -0.000039 0.001316 -0.000056 -0.000005 19 20 21 22 23 24 1 C -0.000007 -0.000005 -0.000023 -0.000001 0.000000 -0.000000 2 H 0.000000 -0.000000 0.000001 0.000000 -0.000000 0.000000 3 H 0.000001 0.000002 0.000002 -0.000000 -0.000000 0.000000 4 C -0.001380 -0.000529 -0.000101 0.000027 -0.000001 -0.000000 5 C -0.000083 -0.000007 0.000002 0.000001 0.000000 0.000000 6 C 0.000657 -0.000030 0.000001 0.000001 0.000000 0.000000 7 H -0.000015 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 8 H -0.001395 0.000213 -0.000005 -0.000010 -0.000000 -0.000000 9 H -0.000045 -0.000001 -0.000000 0.000000 0.000000 0.000000 10 C 0.000015 -0.000001 0.000000 0.000000 -0.000000 0.000000 11 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 12 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 13 H -0.000008 0.000005 -0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000002 0.000013 0.000002 -0.000001 -0.000000 -0.000000 15 H 0.000005 -0.000032 0.000188 0.000001 -0.000000 0.000000 16 H 0.005689 0.001440 0.001047 -0.000080 -0.000010 0.000003 17 O -0.049516 -0.063719 0.007189 0.003838 0.000004 0.000017 18 C 0.332261 0.357156 -0.033074 -0.027640 -0.004078 -0.004020 19 H 0.836529 -0.081248 0.009203 0.005033 -0.000551 0.007576 20 C -0.081248 5.225482 0.347324 0.274116 -0.037715 -0.038324 21 H 0.009203 0.347324 0.655670 -0.031643 -0.004767 0.005849 22 C 0.005033 0.274116 -0.031643 5.139439 0.376800 0.377171 23 H -0.000551 -0.037715 -0.004767 0.376800 0.592425 -0.034033 24 H 0.007576 -0.038324 0.005849 0.377171 -0.034033 0.592848 25 H -0.000272 -0.021213 -0.003467 0.367206 -0.033629 -0.033935 26 H -0.009211 0.352271 -0.044771 -0.034731 0.005797 -0.004827 27 H -0.080503 -0.068407 -0.010252 0.003537 0.007092 -0.000685 28 Cl -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000000 25 26 27 28 1 C 0.000000 0.000001 -0.000193 -0.006112 2 H -0.000000 0.000000 0.000015 0.010661 3 H 0.000000 -0.000000 -0.000015 -0.000244 4 C -0.000000 0.000038 0.014084 -0.043920 5 C -0.000000 0.000001 0.000360 0.117229 6 C -0.000000 0.000000 0.000094 -0.047603 7 H 0.000000 0.000000 0.000027 -0.000303 8 H 0.000000 -0.000003 -0.001292 0.003446 9 H -0.000000 0.000000 0.000943 -0.001202 10 C -0.000000 -0.000000 -0.000006 -0.047665 11 H 0.000000 0.000000 0.000001 -0.001013 12 H -0.000000 0.000000 0.000001 -0.001731 13 H 0.000000 -0.000000 -0.000015 0.003850 14 H 0.000000 0.000002 0.004356 -0.002481 15 H -0.000000 -0.000001 -0.000093 -0.000039 16 H 0.000002 -0.000310 -0.024203 0.001316 17 O -0.000058 0.005897 -0.055265 -0.000056 18 C 0.003162 -0.034982 0.319886 -0.000005 19 H -0.000272 -0.009211 -0.080503 -0.000001 20 C -0.021213 0.352271 -0.068407 0.000000 21 H -0.003467 -0.044771 -0.010252 -0.000000 22 C 0.367206 -0.034731 0.003537 0.000000 23 H -0.033629 0.005797 0.007092 0.000000 24 H -0.033935 -0.004827 -0.000685 -0.000000 25 H 0.593423 -0.003014 -0.000220 -0.000000 26 H -0.003014 0.657192 0.009484 0.000000 27 H -0.000220 0.009484 0.852915 0.000050 28 Cl -0.000000 0.000000 0.000050 17.593372 Mulliken charges: 1 1 C -0.450764 2 H 0.142366 3 H 0.139988 4 C -0.320482 5 C 0.151156 6 C -0.447428 7 H 0.154576 8 H 0.172791 9 H 0.158763 10 C -0.453609 11 H 0.160431 12 H 0.169127 13 H 0.167828 14 H 0.127768 15 H 0.137290 16 H 0.284983 17 O -0.726778 18 C 0.053990 19 H 0.027267 20 C -0.246790 21 H 0.101626 22 C -0.453064 23 H 0.132667 24 H 0.132361 25 H 0.132014 26 H 0.101168 27 H 0.028303 28 Cl -0.577549 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031119 4 C 0.092269 5 C 0.151156 6 C 0.038702 10 C 0.043776 17 O -0.726778 18 C 0.109561 20 C -0.043996 22 C -0.056022 28 Cl -0.577549 APT charges: 1 1 C -1.279879 2 H 0.479113 3 H 0.397284 4 C -0.447924 5 C -0.115590 6 C -1.017188 7 H 0.593002 8 H 0.245921 9 H 0.332472 10 C -1.174204 11 H 0.593072 12 H 0.477640 13 H 0.282838 14 H 0.300563 15 H 0.394227 16 H 0.322604 17 O -0.786640 18 C -0.399170 19 H 0.286921 20 C -0.625972 21 H 0.207275 22 C -1.553664 23 H 0.198104 24 H 0.497144 25 H 0.794810 26 H 0.483137 27 H 0.118755 28 Cl -0.604650 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009255 4 C 0.175243 5 C -0.115590 6 C 0.154207 10 C 0.179345 17 O -0.786640 18 C 0.006506 20 C 0.064440 22 C -0.063606 28 Cl -0.604650 Electronic spatial extent (au): = 3275.3564 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2270 Y= -0.1780 Z= 0.4322 Tot= 2.2755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.9565 YY= -75.9648 ZZ= -82.5425 XY= 0.3812 XZ= 17.2613 YZ= -1.0597 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.8019 YY= 17.1898 ZZ= 10.6121 XY= 0.3812 XZ= 17.2613 YZ= -1.0597 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -67.7083 YYY= -2.1618 ZZZ= 2.4395 XYY= 4.6316 XXY= 6.0419 XXZ= 35.1330 XZZ= 3.0435 YZZ= 0.5141 YYZ= 2.0499 XYZ= -0.3632 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4105.3309 YYYY= -551.5857 ZZZZ= -452.9273 XXXY= 5.4677 XXXZ= 109.1915 YYYX= -10.7409 YYYZ= -0.6627 ZZZX= 17.4297 ZZZY= 0.5798 XXYY= -686.3580 XXZZ= -719.1979 YYZZ= -163.7952 XXYZ= -16.6097 YYXZ= 4.0770 ZZXY= -0.3168 N-N= 6.282653770012D+02 E-N=-3.272441196408D+03 KE= 8.459120406987D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 241.845 -7.247 134.912 -35.613 1.919 151.311 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 0.000025975 0.000091539 0.000615996 2 1 -0.000250737 0.000196144 -0.000042121 3 1 0.000098922 -0.000142138 0.000145687 4 6 0.000637274 -0.000043833 0.001009333 5 6 -0.000048991 -0.000470729 -0.000435743 6 6 -0.000220262 -0.000395730 0.000188855 7 1 0.000116246 -0.000076434 -0.000098462 8 1 -0.000054701 0.000564913 -0.000453793 9 1 0.000022184 0.000037266 -0.000018327 10 6 0.000161532 -0.000068758 0.000042825 11 1 0.000010434 0.000014630 0.000062340 12 1 0.000029404 -0.000121097 -0.000086804 13 1 0.000076530 -0.000135006 -0.000197235 14 1 0.000013659 -0.000057327 -0.000193020 15 1 0.000028635 0.000131588 -0.000112733 16 1 0.000178425 0.000057945 -0.000680379 17 8 -0.002180480 -0.000086278 -0.000591267 18 6 0.000936143 -0.000420632 0.000219430 19 1 -0.000597021 -0.000009183 -0.000370050 20 6 0.001616925 -0.000725417 0.000350741 21 1 0.000316613 0.000452172 -0.000111885 22 6 -0.000061151 0.000285281 0.000048247 23 1 -0.000060182 0.000089190 0.000027054 24 1 -0.000074803 0.000155252 -0.000019881 25 1 -0.000071275 0.000082432 -0.000000312 26 1 -0.000111449 -0.000082832 -0.000030953 27 1 -0.000614371 0.000637234 -0.000067244 28 17 0.000076522 0.000039808 0.000799701 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180480 RMS 0.000433157 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003040574 RMS 0.000497172 Search for a saddle point. Step number 1 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02172 -0.00230 0.00161 0.00192 0.00241 Eigenvalues --- 0.00302 0.00340 0.00430 0.00760 0.01551 Eigenvalues --- 0.02379 0.02434 0.03304 0.03487 0.03953 Eigenvalues --- 0.04269 0.04367 0.04545 0.04669 0.04681 Eigenvalues --- 0.04692 0.04765 0.04810 0.05007 0.05086 Eigenvalues --- 0.05338 0.05433 0.05969 0.06346 0.06422 Eigenvalues --- 0.06815 0.08755 0.09750 0.10280 0.10957 Eigenvalues --- 0.12171 0.12306 0.12540 0.12775 0.13110 Eigenvalues --- 0.13159 0.13909 0.14255 0.14459 0.14769 Eigenvalues --- 0.15198 0.15594 0.15975 0.17173 0.17508 Eigenvalues --- 0.18442 0.18861 0.20325 0.23524 0.25393 Eigenvalues --- 0.26491 0.27076 0.29549 0.29832 0.30133 Eigenvalues --- 0.31332 0.31988 0.32931 0.33113 0.33157 Eigenvalues --- 0.33195 0.33242 0.33335 0.33506 0.33566 Eigenvalues --- 0.34307 0.34452 0.34526 0.34750 0.35058 Eigenvalues --- 0.35376 0.37724 0.41862 Eigenvectors required to have negative eigenvalues: R17 R10 R7 D13 R5 1 0.63380 -0.58737 -0.26197 -0.13014 0.12404 A50 D11 D16 D34 D35 1 -0.10367 0.09608 -0.07907 0.07732 0.07699 RFO step: Lambda0=8.582122570D-06 Lambda=-2.87188756D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14429660 RMS(Int)= 0.03073114 Iteration 2 RMS(Cart)= 0.14528839 RMS(Int)= 0.00532702 Iteration 3 RMS(Cart)= 0.01224368 RMS(Int)= 0.00004048 Iteration 4 RMS(Cart)= 0.00007634 RMS(Int)= 0.00003163 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07529 -0.00004 0.00000 0.00006 0.00006 2.07535 R2 2.07158 0.00004 0.00000 -0.00083 -0.00083 2.07074 R3 2.88374 -0.00004 0.00000 0.00078 0.00078 2.88452 R4 2.07158 -0.00009 0.00000 -0.00010 -0.00010 2.07147 R5 2.74955 -0.00057 0.00000 -0.00217 -0.00217 2.74738 R6 2.07217 -0.00003 0.00000 0.00070 0.00070 2.07287 R7 2.29253 0.00120 0.00000 0.00431 0.00431 2.29684 R8 2.85140 0.00034 0.00000 -0.00090 -0.00090 2.85050 R9 2.85496 0.00018 0.00000 0.00108 0.00108 2.85604 R10 4.30236 0.00077 0.00000 0.02020 0.02020 4.32256 R11 2.06466 -0.00007 0.00000 -0.00010 -0.00010 2.06456 R12 2.07799 0.00040 0.00000 0.00207 0.00207 2.08006 R13 2.06610 -0.00002 0.00000 -0.00008 -0.00008 2.06603 R14 2.06437 0.00004 0.00000 -0.00017 -0.00017 2.06420 R15 2.06246 0.00004 0.00000 0.00009 0.00009 2.06255 R16 2.07872 0.00022 0.00000 0.00059 0.00059 2.07931 R17 2.85400 0.00055 0.00000 0.01233 0.01233 2.86634 R18 2.59539 -0.00134 0.00000 -0.00585 -0.00585 2.58954 R19 2.11960 0.00038 0.00000 0.00017 0.00017 2.11976 R20 2.92354 -0.00061 0.00000 0.00000 0.00000 2.92354 R21 2.11881 0.00037 0.00000 0.00287 0.00287 2.12168 R22 2.08042 -0.00035 0.00000 0.00087 0.00087 2.08128 R23 2.89408 0.00014 0.00000 0.00175 0.00175 2.89583 R24 2.07965 -0.00004 0.00000 0.00067 0.00067 2.08031 R25 2.07508 0.00005 0.00000 0.00011 0.00011 2.07519 R26 2.07477 0.00015 0.00000 0.00082 0.00082 2.07559 R27 2.07323 -0.00006 0.00000 -0.00035 -0.00035 2.07289 A1 1.88106 0.00006 0.00000 0.00122 0.00123 1.88228 A2 1.95896 -0.00049 0.00000 -0.00459 -0.00459 1.95437 A3 1.87987 0.00023 0.00000 0.00024 0.00023 1.88010 A4 1.95304 0.00043 0.00000 0.00381 0.00381 1.95685 A5 1.86698 -0.00008 0.00000 -0.00040 -0.00040 1.86658 A6 1.92006 -0.00014 0.00000 -0.00019 -0.00019 1.91986 A7 2.08239 -0.00087 0.00000 -0.00732 -0.00718 2.07521 A8 1.94787 -0.00018 0.00000 -0.00258 -0.00262 1.94526 A9 1.88222 0.00095 0.00000 0.02235 0.02234 1.90456 A10 1.93254 0.00071 0.00000 0.00673 0.00664 1.93918 A11 1.77379 -0.00023 0.00000 -0.00823 -0.00821 1.76558 A12 1.81648 -0.00029 0.00000 -0.01126 -0.01124 1.80523 A13 1.99939 0.00046 0.00000 0.00392 0.00393 2.00332 A14 2.05685 -0.00066 0.00000 -0.00528 -0.00531 2.05154 A15 1.87953 0.00001 0.00000 -0.00492 -0.00494 1.87459 A16 1.99164 0.00019 0.00000 0.00582 0.00582 1.99746 A17 1.74664 -0.00004 0.00000 0.00103 0.00104 1.74769 A18 1.73311 0.00007 0.00000 -0.00185 -0.00188 1.73123 A19 1.96349 -0.00025 0.00000 0.00006 0.00006 1.96355 A20 1.84596 0.00080 0.00000 -0.00052 -0.00053 1.84543 A21 1.95135 0.00001 0.00000 0.00045 0.00045 1.95180 A22 1.90798 -0.00039 0.00000 0.00257 0.00257 1.91055 A23 1.90930 0.00005 0.00000 -0.00020 -0.00020 1.90910 A24 1.88281 -0.00022 0.00000 -0.00240 -0.00240 1.88041 A25 1.94807 0.00003 0.00000 0.00111 0.00111 1.94917 A26 1.96326 -0.00004 0.00000 -0.00222 -0.00222 1.96104 A27 1.87509 -0.00003 0.00000 0.00416 0.00415 1.87925 A28 1.90224 0.00003 0.00000 -0.00041 -0.00041 1.90184 A29 1.88661 0.00006 0.00000 0.00061 0.00060 1.88722 A30 1.88589 -0.00005 0.00000 -0.00324 -0.00324 1.88265 A31 1.84476 0.00304 0.00000 0.05470 0.05470 1.89946 A32 1.96761 0.00107 0.00000 -0.00009 -0.00012 1.96750 A33 1.98738 -0.00233 0.00000 -0.00961 -0.00961 1.97776 A34 1.97141 0.00084 0.00000 0.00978 0.00979 1.98120 A35 1.86041 0.00016 0.00000 0.00046 0.00044 1.86085 A36 1.81362 -0.00050 0.00000 -0.00311 -0.00312 1.81050 A37 1.84996 0.00089 0.00000 0.00292 0.00294 1.85289 A38 1.88648 0.00011 0.00000 0.00025 0.00027 1.88675 A39 1.99851 -0.00124 0.00000 -0.00822 -0.00822 1.99029 A40 1.88760 0.00051 0.00000 0.00181 0.00179 1.88939 A41 1.91484 0.00071 0.00000 0.01021 0.01022 1.92505 A42 1.85174 -0.00024 0.00000 -0.00315 -0.00316 1.84858 A43 1.91867 0.00021 0.00000 -0.00068 -0.00070 1.91798 A44 1.94055 0.00000 0.00000 0.00075 0.00074 1.94129 A45 1.94163 -0.00004 0.00000 -0.00384 -0.00384 1.93779 A46 1.95376 0.00013 0.00000 0.00440 0.00439 1.95815 A47 1.87295 -0.00005 0.00000 -0.00189 -0.00190 1.87106 A48 1.87536 -0.00002 0.00000 0.00084 0.00083 1.87619 A49 1.87579 -0.00003 0.00000 -0.00038 -0.00038 1.87541 A50 3.12663 -0.00014 0.00000 -0.02695 -0.02695 3.09968 A51 3.18849 -0.00068 0.00000 -0.01275 -0.01270 3.17580 D1 1.05760 0.00015 0.00000 -0.01099 -0.01100 1.04660 D2 -1.23254 0.00014 0.00000 -0.01103 -0.01104 -1.24358 D3 3.06583 0.00004 0.00000 -0.00902 -0.00901 3.05682 D4 -1.05992 0.00012 0.00000 -0.01203 -0.01203 -1.07196 D5 2.93313 0.00011 0.00000 -0.01207 -0.01207 2.92105 D6 0.94831 0.00001 0.00000 -0.01006 -0.01005 0.93826 D7 -3.13274 0.00003 0.00000 -0.01383 -0.01383 3.13661 D8 0.86031 0.00002 0.00000 -0.01386 -0.01387 0.84644 D9 -1.12451 -0.00008 0.00000 -0.01186 -0.01184 -1.13635 D10 -3.14135 0.00041 0.00000 -0.00867 -0.00865 3.13319 D11 0.72390 0.00034 0.00000 -0.01700 -0.01697 0.70693 D12 -1.21553 0.00060 0.00000 -0.00840 -0.00839 -1.22392 D13 -0.84448 0.00004 0.00000 -0.01265 -0.01265 -0.85713 D14 3.02077 -0.00004 0.00000 -0.02099 -0.02097 2.99980 D15 1.08134 0.00023 0.00000 -0.01239 -0.01239 1.06895 D16 1.07683 -0.00015 0.00000 -0.02688 -0.02691 1.04993 D17 -1.34111 -0.00023 0.00000 -0.03521 -0.03522 -1.37633 D18 3.00265 0.00004 0.00000 -0.02661 -0.02665 2.97600 D19 2.09535 -0.00028 0.00000 -0.39688 -0.39669 1.69867 D20 -1.97285 -0.00112 0.00000 -0.40237 -0.40260 -2.37546 D21 0.02918 -0.00050 0.00000 -0.40564 -0.40560 -0.37642 D22 3.02558 0.00012 0.00000 0.02656 0.02654 3.05213 D23 -1.17583 0.00001 0.00000 0.02939 0.02937 -1.14646 D24 0.86902 0.00023 0.00000 0.02643 0.02642 0.89544 D25 -0.81234 -0.00017 0.00000 0.02993 0.02994 -0.78240 D26 1.26943 -0.00028 0.00000 0.03276 0.03277 1.30220 D27 -2.96891 -0.00006 0.00000 0.02981 0.02982 -2.93909 D28 1.02080 -0.00005 0.00000 0.03012 0.03012 1.05092 D29 3.10257 -0.00016 0.00000 0.03295 0.03295 3.13552 D30 -1.13576 0.00006 0.00000 0.03000 0.03000 -1.10576 D31 -3.08273 0.00017 0.00000 0.00743 0.00743 -3.07531 D32 -0.93810 0.00020 0.00000 0.00609 0.00608 -0.93202 D33 1.13512 0.00010 0.00000 0.00348 0.00347 1.13859 D34 0.77943 -0.00002 0.00000 -0.00014 -0.00013 0.77929 D35 2.92406 0.00002 0.00000 -0.00148 -0.00148 2.92258 D36 -1.28590 -0.00009 0.00000 -0.00409 -0.00409 -1.29000 D37 -1.06218 -0.00006 0.00000 -0.00207 -0.00207 -1.06425 D38 1.08245 -0.00003 0.00000 -0.00342 -0.00341 1.07904 D39 -3.12751 -0.00013 0.00000 -0.00603 -0.00603 -3.13354 D40 2.11048 0.00072 0.00000 0.15498 0.15498 2.26546 D41 -2.05034 -0.00001 0.00000 0.14818 0.14819 -1.90215 D42 0.06103 0.00005 0.00000 0.15229 0.15228 0.21331 D43 1.02718 0.00003 0.00000 0.00836 0.00835 1.03553 D44 -3.11615 0.00019 0.00000 0.01615 0.01615 -3.10000 D45 -0.97048 -0.00000 0.00000 0.01099 0.01099 -0.95950 D46 -3.07523 -0.00005 0.00000 0.00211 0.00212 -3.07311 D47 -0.93537 0.00011 0.00000 0.00991 0.00992 -0.92546 D48 1.21029 -0.00008 0.00000 0.00475 0.00476 1.21505 D49 -1.15069 -0.00017 0.00000 0.00004 0.00004 -1.15064 D50 0.98917 -0.00001 0.00000 0.00784 0.00784 0.99701 D51 3.13484 -0.00020 0.00000 0.00268 0.00268 3.13752 D52 -1.04094 0.00009 0.00000 0.00266 0.00267 -1.03827 D53 1.04554 0.00000 0.00000 -0.00180 -0.00178 1.04375 D54 -3.13864 0.00003 0.00000 -0.00194 -0.00193 -3.14057 D55 1.08348 -0.00010 0.00000 0.00494 0.00493 1.08840 D56 -3.11323 -0.00019 0.00000 0.00048 0.00048 -3.11276 D57 -1.01423 -0.00016 0.00000 0.00034 0.00033 -1.01390 D58 3.11345 0.00015 0.00000 0.00666 0.00666 3.12011 D59 -1.08326 0.00005 0.00000 0.00221 0.00221 -1.08105 D60 1.01574 0.00008 0.00000 0.00207 0.00206 1.01780 Item Value Threshold Converged? Maximum Force 0.003041 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.873188 0.001800 NO RMS Displacement 0.281470 0.001200 NO Predicted change in Energy=-1.712125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221918 0.022798 -0.131741 2 1 0 -0.136797 -0.041688 0.961284 3 1 0 0.784085 -0.080784 -0.553625 4 6 0 -0.901425 1.315235 -0.576534 5 6 0 -0.294427 2.587120 -0.219391 6 6 0 -1.036358 3.803203 -0.715377 7 1 0 -0.599696 4.736443 -0.352085 8 1 0 -0.966312 3.768407 -1.813314 9 1 0 -2.095928 3.770094 -0.447967 10 6 0 1.210548 2.692944 -0.309009 11 1 0 1.568510 3.663120 0.042841 12 1 0 1.716309 1.904002 0.250498 13 1 0 1.490298 2.588297 -1.368018 14 1 0 -1.972224 1.307963 -0.338708 15 1 0 -0.802103 -0.842429 -0.472868 16 1 0 -0.882181 1.377932 -1.790199 17 8 0 -0.910834 1.516423 -3.300391 18 6 0 -2.126255 1.082760 -3.761341 19 1 0 -2.613972 1.817266 -4.454818 20 6 0 -2.047990 -0.261020 -4.523941 21 1 0 -1.636831 -1.019544 -3.839398 22 6 0 -3.388843 -0.732732 -5.096539 23 1 0 -4.135216 -0.866932 -4.302289 24 1 0 -3.795791 0.002400 -5.803902 25 1 0 -3.299012 -1.687308 -5.629418 26 1 0 -1.310980 -0.154940 -5.334769 27 1 0 -2.887459 0.937225 -2.948972 28 17 0 -0.545794 2.855296 2.038285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098229 0.000000 3 H 1.095790 1.773274 0.000000 4 C 1.526422 2.188785 2.188684 0.000000 5 C 2.566843 2.886082 2.897001 1.453852 0.000000 6 C 3.910934 4.289941 4.292497 2.495489 1.508417 7 H 4.733890 4.976922 5.016089 3.441813 2.174945 8 H 4.172697 4.785741 4.412140 2.748070 2.094627 9 H 4.201683 4.511526 4.809876 2.733075 2.167276 10 C 3.035302 3.302604 2.816962 2.535760 1.511350 11 H 4.060548 4.180576 3.871423 3.463635 2.167274 12 H 2.727958 2.779375 2.335601 2.807696 2.174973 13 H 3.322928 3.871680 2.878536 2.822671 2.122402 14 H 2.181297 2.623039 3.093873 1.096916 2.113169 15 H 1.096176 1.772176 1.761424 2.162436 3.476175 16 H 2.241165 3.184584 2.536417 1.215436 2.067614 17 O 3.570135 4.603120 3.601186 2.731293 3.319474 18 C 4.233676 5.246476 4.484791 3.420124 4.261936 19 H 5.256523 6.239092 5.510780 4.269185 4.889971 20 C 4.765136 5.812784 4.880220 4.402411 5.451242 21 H 4.103070 5.123753 4.187888 4.079007 5.283420 22 C 5.937126 6.910178 6.202937 5.550844 6.662087 23 H 5.787832 6.661350 6.234584 5.394489 6.584238 24 H 6.704208 7.691418 6.967610 6.117701 7.080049 25 H 6.528203 7.492998 6.709417 6.347860 7.521081 26 H 5.318755 6.405608 5.220549 4.996995 5.892314 27 H 3.984731 4.880012 4.500474 3.117000 4.110545 28 Cl 3.582869 3.117648 4.136079 3.055411 2.287401 6 7 8 9 10 6 C 0.000000 7 H 1.092516 0.000000 8 H 1.100719 1.790724 0.000000 9 H 1.093295 1.783742 1.772064 0.000000 10 C 2.538975 2.730334 2.856269 3.480280 0.000000 11 H 2.716589 2.451348 3.143521 3.698709 1.092327 12 H 3.480956 3.708060 3.864167 4.301547 1.091455 13 H 2.878528 3.164605 2.761500 3.886407 1.100323 14 H 2.691458 3.693032 3.039755 2.467657 3.471180 15 H 4.657852 5.583849 4.804536 4.790614 4.071421 16 H 2.657245 3.664364 2.392067 2.999535 2.881439 17 O 3.453609 4.376967 2.699241 3.823585 3.851340 18 C 4.226888 5.225209 3.514679 4.266278 5.064142 19 H 4.518433 5.423221 3.674136 4.487401 5.708020 20 C 5.660960 6.669076 4.975320 5.732866 6.091767 21 H 5.777453 6.809434 5.242050 5.886698 5.861209 22 C 6.730785 7.758934 6.075234 6.599719 7.470615 23 H 6.654248 7.713743 6.141931 6.365258 7.562816 24 H 6.924858 7.896106 6.173617 6.765434 7.905460 25 H 7.707990 8.740774 7.054712 7.620898 8.235865 26 H 6.089425 7.018454 5.283189 6.316872 6.302920 27 H 4.077910 5.139235 3.605012 3.860919 5.181275 28 Cl 2.953275 3.042283 3.980631 3.069400 2.936135 11 12 13 14 15 11 H 0.000000 12 H 1.777488 0.000000 13 H 1.775355 1.771704 0.000000 14 H 4.269561 3.782553 3.832466 0.000000 15 H 5.117200 3.795858 4.222118 2.451810 0.000000 16 H 3.819425 3.345646 2.696643 1.816567 2.582978 17 O 4.683231 4.434063 3.263191 3.153026 3.683869 18 C 5.897571 5.615567 4.590653 3.433491 4.034078 19 H 6.413211 6.395222 5.193059 4.196856 5.119841 20 C 7.023778 6.453878 5.531541 4.470305 4.278022 21 H 6.875561 6.043006 5.376168 4.217180 3.472991 22 C 8.385231 7.848933 6.981198 5.367328 5.299207 23 H 8.481393 7.914941 7.224609 5.011854 5.076880 24 H 8.738478 8.405659 7.369306 5.907473 6.172182 25 H 9.192082 8.521993 7.705701 6.222832 5.791233 26 H 7.196370 6.678243 5.577421 5.247662 4.936566 27 H 6.019727 5.689108 4.938645 2.790803 3.694181 28 Cl 3.017393 3.036158 3.977419 3.174750 4.477137 16 17 18 19 20 16 H 0.000000 17 O 1.516799 0.000000 18 C 2.349520 1.370323 0.000000 19 H 3.208163 2.079396 1.121729 0.000000 20 C 3.393910 2.439161 1.547071 2.155083 0.000000 21 H 3.242931 2.692347 2.159933 3.062848 1.101368 22 C 4.655120 3.798075 2.583195 2.741299 1.532406 23 H 4.683188 4.132895 2.851289 3.089072 2.184667 24 H 5.146943 4.108870 2.850716 2.551560 2.182314 25 H 5.475068 4.625111 3.540953 3.759122 2.195776 26 H 3.885556 2.663131 2.161539 2.522240 1.100854 27 H 2.357566 2.089501 1.122745 1.765458 2.149658 28 Cl 4.117408 5.516094 6.267009 6.893131 7.418277 21 22 23 24 25 21 H 0.000000 22 C 2.175365 0.000000 23 H 2.545484 1.098142 0.000000 24 H 3.092694 1.098357 1.767990 0.000000 25 H 2.532376 1.096926 1.770177 1.769844 0.000000 26 H 1.757798 2.169818 3.090187 2.533599 2.527299 27 H 2.487142 2.766259 2.577469 3.138405 3.773903 28 Cl 7.124037 8.477180 8.181798 8.955523 9.327869 26 27 28 26 H 0.000000 27 H 3.061068 0.000000 28 Cl 8.000560 5.833963 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.619446 1.978720 0.479608 2 1 0 1.536930 2.512099 0.197057 3 1 0 0.572175 1.948272 1.573955 4 6 0 0.556468 0.583993 -0.137429 5 6 0 1.603400 -0.373173 0.181088 6 6 0 1.443631 -1.724738 -0.469351 7 1 0 2.293544 -2.383986 -0.277957 8 1 0 0.534055 -2.161879 -0.029850 9 1 0 1.285245 -1.640712 -1.547844 10 6 0 2.096155 -0.420595 1.609066 11 1 0 2.924726 -1.122562 1.726918 12 1 0 2.407337 0.559957 1.973700 13 1 0 1.262574 -0.766010 2.238782 14 1 0 0.380317 0.631367 -1.219072 15 1 0 -0.233086 2.577993 0.139514 16 1 0 -0.426501 0.006304 0.283677 17 8 0 -1.642385 -0.770029 0.752307 18 6 0 -2.633850 -0.647589 -0.185666 19 1 0 -3.073905 -1.635721 -0.482690 20 6 0 -3.812408 0.239224 0.281231 21 1 0 -3.416583 1.240750 0.512058 22 6 0 -4.957010 0.340684 -0.732603 23 1 0 -4.608118 0.760504 -1.685463 24 1 0 -5.380351 -0.649347 -0.949416 25 1 0 -5.774911 0.976421 -0.371880 26 1 0 -4.190305 -0.162936 1.233775 27 1 0 -2.279729 -0.210613 -1.157369 28 17 0 3.519451 0.342422 -0.843059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9883729 0.3603106 0.3486965 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 625.8984388458 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.62D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.980333 -0.197040 0.002715 -0.010768 Ang= -22.76 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13041675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.31D-14 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 1876 472. Iteration 1 A^-1*A deviation from unit magnitude is 1.31D-14 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2078 1996. Error on total polarization charges = 0.01111 SCF Done: E(RB3LYP) = -851.193416027 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000903256 -0.000319368 0.000022898 2 1 -0.000079737 0.000109954 0.000013728 3 1 0.000171912 0.000053201 -0.000045820 4 6 -0.000088148 -0.000645565 -0.000164164 5 6 0.000505180 -0.000135807 -0.000263564 6 6 -0.000082691 -0.000220033 -0.000317893 7 1 0.000000383 -0.000015569 -0.000004681 8 1 -0.000330917 -0.000030547 0.000360660 9 1 0.000009684 -0.000062724 0.000106802 10 6 0.000126953 0.000098231 0.000110268 11 1 -0.000113473 0.000124146 -0.000000110 12 1 -0.000105363 0.000137542 0.000077325 13 1 -0.000204996 0.000080142 -0.000072044 14 1 0.000186903 0.000537495 0.000022754 15 1 0.000028839 -0.000028473 0.000001659 16 1 0.000501592 -0.000559456 0.000119191 17 8 0.000303665 0.001135935 0.000267189 18 6 0.000925159 -0.000660166 -0.000035938 19 1 -0.000167350 -0.000048821 -0.000260160 20 6 -0.000193661 -0.000270126 -0.000278301 21 1 -0.000550621 0.000280127 -0.000198695 22 6 0.000147997 -0.000058685 0.000096930 23 1 0.000035931 -0.000080259 0.000068764 24 1 0.000038316 -0.000119104 0.000085905 25 1 0.000013183 -0.000096079 0.000029117 26 1 -0.000291268 0.000399495 0.000338541 27 1 0.000007681 0.000342036 0.000089184 28 17 0.000108101 0.000052481 -0.000169544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135935 RMS 0.000294818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001796209 RMS 0.000350695 Search for a saddle point. Step number 2 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02173 0.00092 0.00160 0.00192 0.00245 Eigenvalues --- 0.00304 0.00346 0.00462 0.00766 0.01553 Eigenvalues --- 0.02379 0.02434 0.03306 0.03506 0.03953 Eigenvalues --- 0.04272 0.04367 0.04545 0.04670 0.04681 Eigenvalues --- 0.04693 0.04766 0.04810 0.05007 0.05086 Eigenvalues --- 0.05339 0.05436 0.05972 0.06347 0.06426 Eigenvalues --- 0.06815 0.08815 0.09761 0.10291 0.10957 Eigenvalues --- 0.12172 0.12306 0.12541 0.12780 0.13110 Eigenvalues --- 0.13161 0.13913 0.14256 0.14460 0.14771 Eigenvalues --- 0.15197 0.15594 0.15975 0.17173 0.17508 Eigenvalues --- 0.18456 0.18911 0.20376 0.23542 0.25394 Eigenvalues --- 0.26491 0.27077 0.29549 0.29835 0.30134 Eigenvalues --- 0.31333 0.31989 0.32940 0.33113 0.33157 Eigenvalues --- 0.33195 0.33244 0.33337 0.33506 0.33566 Eigenvalues --- 0.34307 0.34452 0.34526 0.34750 0.35058 Eigenvalues --- 0.35377 0.37724 0.41863 Eigenvectors required to have negative eigenvalues: R17 R10 R7 D13 R5 1 0.63370 -0.58706 -0.26190 -0.13030 0.12399 A50 D11 D16 D34 D35 1 -0.10377 0.09602 -0.07916 0.07733 0.07699 RFO step: Lambda0=9.674776472D-07 Lambda=-4.46309362D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09070120 RMS(Int)= 0.00231486 Iteration 2 RMS(Cart)= 0.00483111 RMS(Int)= 0.00003408 Iteration 3 RMS(Cart)= 0.00001400 RMS(Int)= 0.00003254 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07535 0.00000 0.00000 -0.00008 -0.00008 2.07527 R2 2.07074 0.00017 0.00000 0.00075 0.00075 2.07150 R3 2.88452 -0.00019 0.00000 -0.00218 -0.00218 2.88234 R4 2.07147 0.00000 0.00000 0.00002 0.00002 2.07149 R5 2.74738 -0.00004 0.00000 -0.00214 -0.00214 2.74524 R6 2.07287 -0.00018 0.00000 -0.00080 -0.00080 2.07207 R7 2.29684 -0.00032 0.00000 0.00349 0.00349 2.30033 R8 2.85050 -0.00011 0.00000 0.00016 0.00016 2.85065 R9 2.85604 -0.00027 0.00000 -0.00176 -0.00176 2.85428 R10 4.32256 -0.00017 0.00000 0.01455 0.01455 4.33711 R11 2.06456 -0.00002 0.00000 0.00015 0.00015 2.06471 R12 2.08006 -0.00038 0.00000 -0.00143 -0.00143 2.07863 R13 2.06603 0.00002 0.00000 -0.00013 -0.00013 2.06590 R14 2.06420 0.00007 0.00000 0.00003 0.00003 2.06423 R15 2.06255 -0.00011 0.00000 -0.00017 -0.00017 2.06238 R16 2.07931 0.00001 0.00000 -0.00003 -0.00003 2.07928 R17 2.86634 -0.00015 0.00000 -0.00484 -0.00484 2.86149 R18 2.58954 0.00016 0.00000 0.00110 0.00110 2.59064 R19 2.11976 0.00020 0.00000 -0.00080 -0.00080 2.11896 R20 2.92354 -0.00015 0.00000 -0.00063 -0.00063 2.92291 R21 2.12168 0.00002 0.00000 -0.00065 -0.00065 2.12103 R22 2.08128 -0.00052 0.00000 -0.00094 -0.00094 2.08034 R23 2.89583 -0.00020 0.00000 -0.00094 -0.00094 2.89489 R24 2.08031 -0.00041 0.00000 -0.00140 -0.00140 2.07891 R25 2.07519 0.00004 0.00000 0.00011 0.00011 2.07530 R26 2.07559 -0.00015 0.00000 -0.00030 -0.00030 2.07530 R27 2.07289 0.00007 0.00000 0.00018 0.00018 2.07307 A1 1.88228 0.00010 0.00000 -0.00069 -0.00069 1.88159 A2 1.95437 -0.00020 0.00000 -0.00301 -0.00301 1.95136 A3 1.88010 0.00005 0.00000 0.00118 0.00119 1.88129 A4 1.95685 -0.00005 0.00000 0.00050 0.00050 1.95735 A5 1.86658 0.00001 0.00000 0.00055 0.00055 1.86712 A6 1.91986 0.00011 0.00000 0.00162 0.00162 1.92148 A7 2.07521 0.00138 0.00000 0.00902 0.00913 2.08433 A8 1.94526 -0.00036 0.00000 0.00106 0.00110 1.94636 A9 1.90456 0.00012 0.00000 0.00820 0.00824 1.91280 A10 1.93918 -0.00069 0.00000 -0.00593 -0.00608 1.93310 A11 1.76558 -0.00097 0.00000 -0.01704 -0.01709 1.74849 A12 1.80523 0.00038 0.00000 0.00304 0.00296 1.80819 A13 2.00332 -0.00111 0.00000 -0.00509 -0.00511 1.99821 A14 2.05154 0.00096 0.00000 0.00656 0.00656 2.05810 A15 1.87459 0.00018 0.00000 0.00122 0.00121 1.87580 A16 1.99746 0.00018 0.00000 0.00225 0.00226 1.99972 A17 1.74769 0.00010 0.00000 -0.00330 -0.00330 1.74439 A18 1.73123 -0.00031 0.00000 -0.00333 -0.00333 1.72790 A19 1.96355 0.00003 0.00000 -0.00014 -0.00014 1.96341 A20 1.84543 0.00023 0.00000 -0.00046 -0.00046 1.84497 A21 1.95180 -0.00023 0.00000 -0.00234 -0.00234 1.94945 A22 1.91055 0.00001 0.00000 0.00319 0.00319 1.91374 A23 1.90910 0.00005 0.00000 -0.00073 -0.00073 1.90837 A24 1.88041 -0.00009 0.00000 0.00070 0.00069 1.88110 A25 1.94917 -0.00018 0.00000 -0.00150 -0.00151 1.94767 A26 1.96104 0.00002 0.00000 0.00093 0.00093 1.96198 A27 1.87925 -0.00026 0.00000 -0.00295 -0.00295 1.87630 A28 1.90184 0.00009 0.00000 0.00069 0.00069 1.90253 A29 1.88722 0.00013 0.00000 0.00037 0.00037 1.88758 A30 1.88265 0.00021 0.00000 0.00255 0.00255 1.88520 A31 1.89946 -0.00180 0.00000 -0.02078 -0.02078 1.87867 A32 1.96750 0.00003 0.00000 -0.00497 -0.00497 1.96253 A33 1.97776 0.00080 0.00000 0.00584 0.00584 1.98360 A34 1.98120 -0.00054 0.00000 -0.00304 -0.00306 1.97814 A35 1.86085 -0.00029 0.00000 -0.00049 -0.00048 1.86037 A36 1.81050 0.00000 0.00000 0.00074 0.00073 1.81123 A37 1.85289 -0.00006 0.00000 0.00192 0.00192 1.85482 A38 1.88675 -0.00012 0.00000 -0.00117 -0.00117 1.88558 A39 1.99029 0.00079 0.00000 0.00306 0.00306 1.99335 A40 1.88939 -0.00055 0.00000 -0.00416 -0.00417 1.88523 A41 1.92505 -0.00055 0.00000 -0.00472 -0.00471 1.92034 A42 1.84858 0.00029 0.00000 0.00290 0.00291 1.85149 A43 1.91798 0.00010 0.00000 0.00404 0.00404 1.92202 A44 1.94129 -0.00009 0.00000 -0.00140 -0.00140 1.93989 A45 1.93779 0.00009 0.00000 0.00216 0.00216 1.93994 A46 1.95815 -0.00004 0.00000 -0.00060 -0.00060 1.95755 A47 1.87106 0.00004 0.00000 0.00029 0.00029 1.87135 A48 1.87619 -0.00000 0.00000 -0.00071 -0.00071 1.87548 A49 1.87541 0.00001 0.00000 0.00027 0.00027 1.87568 A50 3.09968 -0.00056 0.00000 -0.04582 -0.04585 3.05383 A51 3.17580 0.00031 0.00000 0.01236 0.01239 3.18818 D1 1.04660 0.00008 0.00000 0.01646 0.01644 1.06303 D2 -1.24358 0.00012 0.00000 0.01527 0.01529 -1.22829 D3 3.05682 -0.00021 0.00000 0.00626 0.00627 3.06308 D4 -1.07196 0.00014 0.00000 0.01917 0.01915 -1.05281 D5 2.92105 0.00018 0.00000 0.01798 0.01800 2.93905 D6 0.93826 -0.00015 0.00000 0.00897 0.00898 0.94724 D7 3.13661 0.00008 0.00000 0.01709 0.01706 -3.12951 D8 0.84644 0.00013 0.00000 0.01590 0.01591 0.86235 D9 -1.13635 -0.00020 0.00000 0.00688 0.00689 -1.12946 D10 3.13319 0.00040 0.00000 0.03535 0.03534 -3.11466 D11 0.70693 0.00032 0.00000 0.02967 0.02966 0.73659 D12 -1.22392 0.00007 0.00000 0.02952 0.02950 -1.19442 D13 -0.85713 0.00050 0.00000 0.03960 0.03959 -0.81753 D14 2.99980 0.00041 0.00000 0.03392 0.03392 3.03372 D15 1.06895 0.00017 0.00000 0.03377 0.03376 1.10271 D16 1.04993 0.00022 0.00000 0.03284 0.03286 1.08279 D17 -1.37633 0.00014 0.00000 0.02716 0.02718 -1.34915 D18 2.97600 -0.00011 0.00000 0.02701 0.02703 3.00303 D19 1.69867 -0.00034 0.00000 -0.08363 -0.08357 1.61509 D20 -2.37546 0.00085 0.00000 -0.07740 -0.07764 -2.45310 D21 -0.37642 -0.00021 0.00000 -0.09714 -0.09696 -0.47338 D22 3.05213 -0.00021 0.00000 0.01878 0.01879 3.07092 D23 -1.14646 -0.00004 0.00000 0.02230 0.02231 -1.12415 D24 0.89544 -0.00012 0.00000 0.02164 0.02165 0.91709 D25 -0.78240 0.00022 0.00000 0.02620 0.02620 -0.75620 D26 1.30220 0.00039 0.00000 0.02972 0.02971 1.33192 D27 -2.93909 0.00030 0.00000 0.02906 0.02905 -2.91003 D28 1.05092 -0.00003 0.00000 0.02138 0.02138 1.07230 D29 3.13552 0.00014 0.00000 0.02490 0.02489 -3.12277 D30 -1.10576 0.00005 0.00000 0.02424 0.02423 -1.08153 D31 -3.07531 -0.00034 0.00000 0.00295 0.00296 -3.07235 D32 -0.93202 -0.00034 0.00000 0.00342 0.00343 -0.92859 D33 1.13859 -0.00023 0.00000 0.00521 0.00522 1.14381 D34 0.77929 0.00009 0.00000 0.00021 0.00020 0.77950 D35 2.92258 0.00009 0.00000 0.00068 0.00067 2.92326 D36 -1.29000 0.00019 0.00000 0.00247 0.00246 -1.28753 D37 -1.06425 0.00009 0.00000 0.00502 0.00502 -1.05923 D38 1.07904 0.00009 0.00000 0.00549 0.00549 1.08453 D39 -3.13354 0.00019 0.00000 0.00728 0.00728 -3.12626 D40 2.26546 0.00020 0.00000 0.17661 0.17662 2.44208 D41 -1.90215 0.00043 0.00000 0.17658 0.17658 -1.72557 D42 0.21331 0.00055 0.00000 0.18130 0.18129 0.39460 D43 1.03553 -0.00018 0.00000 -0.01212 -0.01212 1.02341 D44 -3.10000 -0.00044 0.00000 -0.01699 -0.01699 -3.11699 D45 -0.95950 -0.00018 0.00000 -0.01281 -0.01281 -0.97231 D46 -3.07311 0.00017 0.00000 -0.01495 -0.01495 -3.08806 D47 -0.92546 -0.00009 0.00000 -0.01982 -0.01982 -0.94528 D48 1.21505 0.00017 0.00000 -0.01564 -0.01564 1.19941 D49 -1.15064 0.00003 0.00000 -0.01351 -0.01351 -1.16415 D50 0.99701 -0.00024 0.00000 -0.01838 -0.01838 0.97863 D51 3.13752 0.00003 0.00000 -0.01420 -0.01420 3.12331 D52 -1.03827 -0.00008 0.00000 -0.00465 -0.00465 -1.04292 D53 1.04375 -0.00003 0.00000 -0.00378 -0.00378 1.03997 D54 -3.14057 0.00002 0.00000 -0.00234 -0.00234 3.14027 D55 1.08840 -0.00009 0.00000 -0.00756 -0.00756 1.08084 D56 -3.11276 -0.00004 0.00000 -0.00669 -0.00669 -3.11945 D57 -1.01390 0.00001 0.00000 -0.00525 -0.00525 -1.01915 D58 3.12011 0.00001 0.00000 -0.00440 -0.00441 3.11570 D59 -1.08105 0.00006 0.00000 -0.00354 -0.00354 -1.08460 D60 1.01780 0.00010 0.00000 -0.00210 -0.00210 1.01570 Item Value Threshold Converged? Maximum Force 0.001796 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.332141 0.001800 NO RMS Displacement 0.091385 0.001200 NO Predicted change in Energy=-2.540592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281290 -0.008528 -0.199304 2 1 0 -0.216660 -0.101843 0.893002 3 1 0 0.730530 -0.120833 -0.605798 4 6 0 -0.926370 1.308597 -0.618216 5 6 0 -0.298214 2.562833 -0.240453 6 6 0 -1.048435 3.795355 -0.680488 7 1 0 -0.586156 4.717219 -0.319604 8 1 0 -1.030221 3.778334 -1.780168 9 1 0 -2.094289 3.766570 -0.363464 10 6 0 1.203951 2.665678 -0.359999 11 1 0 1.572426 3.623251 0.014827 12 1 0 1.719227 1.857586 0.162063 13 1 0 1.456448 2.595822 -1.428662 14 1 0 -1.997422 1.324302 -0.383905 15 1 0 -0.872002 -0.852853 -0.573201 16 1 0 -0.897113 1.409982 -1.830917 17 8 0 -0.935434 1.663650 -3.323263 18 6 0 -2.125533 1.175381 -3.797227 19 1 0 -2.585655 1.845036 -4.570001 20 6 0 -2.009017 -0.226417 -4.440486 21 1 0 -1.610262 -0.917441 -3.681937 22 6 0 -3.325303 -0.769927 -5.005054 23 1 0 -4.088551 -0.853748 -4.219899 24 1 0 -3.728359 -0.105037 -5.780624 25 1 0 -3.204127 -1.763672 -5.453657 26 1 0 -1.249451 -0.174301 -5.234581 27 1 0 -2.918916 1.094070 -3.007475 28 17 0 -0.492397 2.772488 2.036788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098188 0.000000 3 H 1.096189 1.773113 0.000000 4 C 1.525266 2.185592 2.188320 0.000000 5 C 2.571746 2.896873 2.897215 1.452719 0.000000 6 C 3.910189 4.284376 4.301956 2.490531 1.508501 7 H 4.737098 4.983001 5.022182 3.438548 2.174983 8 H 4.171373 4.781579 4.436541 2.731394 2.093800 9 H 4.191095 4.479823 4.811468 2.733233 2.165640 10 C 3.063192 3.353703 2.837110 2.539018 1.510419 11 H 4.083128 4.224731 3.887433 3.464441 2.165398 12 H 2.759536 2.849788 2.341212 2.812367 2.174733 13 H 3.363584 3.932787 2.929894 2.826940 2.119379 14 H 2.180739 2.614478 3.095056 1.096495 2.107569 15 H 1.096186 1.772918 1.762108 2.162603 3.479492 16 H 2.248015 3.188788 2.548241 1.217283 2.053612 17 O 3.603222 4.627147 3.653003 2.728264 3.273881 18 C 4.212829 5.222389 4.474650 3.400272 4.232583 19 H 5.277196 6.264733 5.529614 4.319444 4.949000 20 C 4.584774 5.627980 4.713926 4.258890 5.324194 21 H 3.836799 4.851535 3.946710 3.848290 5.067306 22 C 5.739423 6.700527 6.018684 5.414747 6.555302 23 H 5.601323 6.457449 6.068149 5.258065 6.471142 24 H 6.560696 7.541175 6.830868 6.041519 7.041088 25 H 6.263524 7.208794 6.456174 6.165103 7.371599 26 H 5.130189 6.214434 5.034761 4.859444 5.773913 27 H 4.007321 4.893477 4.534590 3.118465 4.084331 28 Cl 3.574734 3.105810 4.104889 3.062736 2.295101 6 7 8 9 10 6 C 0.000000 7 H 1.092598 0.000000 8 H 1.099962 1.792189 0.000000 9 H 1.093226 1.783289 1.771843 0.000000 10 C 2.540103 2.723037 2.871655 3.477119 0.000000 11 H 2.716983 2.442967 3.165411 3.688962 1.092343 12 H 3.482068 3.704632 3.875694 4.296895 1.091363 13 H 2.876297 3.146834 2.775862 3.887548 1.100307 14 H 2.663577 3.675281 2.984510 2.444274 3.471117 15 H 4.652793 5.583164 4.788496 4.782995 4.090856 16 H 2.652620 3.649462 2.372632 3.023269 2.855669 17 O 3.397234 4.297470 2.619545 3.811250 3.789718 18 C 4.211706 5.196937 3.470389 4.301856 5.012084 19 H 4.614662 5.505751 3.733656 4.650665 5.723520 20 C 5.588825 6.591338 4.906462 5.707305 5.944557 21 H 5.615585 6.641043 5.099360 5.760773 5.638600 22 C 6.687885 7.717845 6.029425 6.606024 7.341257 23 H 6.586645 7.649493 6.063156 6.340072 7.436112 24 H 6.957474 7.934124 6.193882 6.856030 7.835032 25 H 7.637600 8.672612 6.995300 7.597722 8.061988 26 H 6.044696 6.965912 5.253985 6.322342 6.151928 27 H 4.026228 5.078743 3.504102 3.848774 5.145592 28 Cl 2.956184 3.056690 3.983733 3.052124 2.938297 11 12 13 14 15 11 H 0.000000 12 H 1.777865 0.000000 13 H 1.775591 1.773261 0.000000 14 H 4.264736 3.794200 3.825898 0.000000 15 H 5.133860 3.821199 4.248159 2.458131 0.000000 16 H 3.795254 3.319270 2.665947 1.819853 2.588997 17 O 4.612185 4.385469 3.190542 3.143692 3.728224 18 C 5.847967 5.560896 4.523089 3.418970 4.009916 19 H 6.439902 6.397234 5.174001 4.259176 5.117580 20 C 6.891770 6.279039 5.389394 4.342893 4.079353 21 H 6.664341 5.793324 5.179283 4.006534 3.195847 22 C 8.275685 7.684413 6.854486 5.244433 5.066250 23 H 8.367980 7.764226 7.101940 4.881759 4.862571 24 H 8.694004 8.297205 7.288102 5.844975 5.986256 25 H 9.040946 8.299954 7.544980 6.057565 5.485184 26 H 7.066872 6.485783 5.429594 5.131699 4.725608 27 H 5.975218 5.669330 4.887916 2.790211 3.729083 28 Cl 3.012577 3.040217 3.979768 3.197201 4.483217 16 17 18 19 20 16 H 0.000000 17 O 1.514237 0.000000 18 C 2.330328 1.370905 0.000000 19 H 3.247003 2.076171 1.121307 0.000000 20 C 3.274750 2.443997 1.546738 2.154113 0.000000 21 H 3.058063 2.691852 2.158402 3.061262 1.100871 22 C 4.552280 3.802918 2.585057 2.752159 1.531910 23 H 4.584428 4.133206 2.854726 3.108810 2.183269 24 H 5.090326 4.119138 2.853487 2.564013 2.183309 25 H 5.340284 4.629479 3.541914 3.766447 2.194984 26 H 3.770812 2.670170 2.157579 2.510943 1.100111 27 H 2.360462 2.087665 1.122398 1.765361 2.150610 28 Cl 4.120602 5.491443 6.265270 6.992249 7.297167 21 22 23 24 25 21 H 0.000000 22 C 2.171120 0.000000 23 H 2.536805 1.098200 0.000000 24 H 3.090440 1.098199 1.768098 0.000000 25 H 2.528933 1.097021 1.769837 1.769970 0.000000 26 H 1.758734 2.171776 3.090585 2.539280 2.528804 27 H 2.492719 2.762237 2.575269 3.127844 3.772510 28 Cl 6.897029 8.376251 8.076387 8.936639 9.167168 26 27 28 26 H 0.000000 27 H 3.058738 0.000000 28 Cl 7.882227 5.843772 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.541396 1.942920 0.544292 2 1 0 1.441701 2.510822 0.274190 3 1 0 0.506519 1.869901 1.637490 4 6 0 0.514068 0.572477 -0.124719 5 6 0 1.573408 -0.380702 0.157492 6 6 0 1.456376 -1.685312 -0.590752 7 1 0 2.305040 -2.349029 -0.409037 8 1 0 0.532775 -2.157041 -0.224215 9 1 0 1.345448 -1.525646 -1.666551 10 6 0 2.040189 -0.516425 1.587548 11 1 0 2.882712 -1.206570 1.671629 12 1 0 2.321088 0.442532 2.026374 13 1 0 1.202338 -0.925576 2.171738 14 1 0 0.343488 0.655460 -1.204680 15 1 0 -0.330669 2.530551 0.234749 16 1 0 -0.451144 -0.055399 0.270144 17 8 0 -1.611106 -0.944093 0.667162 18 6 0 -2.627813 -0.723764 -0.225666 19 1 0 -3.157603 -1.669315 -0.513043 20 6 0 -3.711635 0.248783 0.295755 21 1 0 -3.224110 1.206805 0.533302 22 6 0 -4.871453 0.477712 -0.678493 23 1 0 -4.513856 0.895852 -1.628928 24 1 0 -5.385663 -0.464447 -0.910798 25 1 0 -5.620103 1.170681 -0.275041 26 1 0 -4.091243 -0.144916 1.250294 27 1 0 -2.275829 -0.306027 -1.206166 28 17 0 3.504161 0.438822 -0.774205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9663774 0.3708164 0.3554934 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 628.1713978177 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.62D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999430 -0.033691 0.001485 -0.001302 Ang= -3.87 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12941787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 345. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1547 174. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 711. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1622 254. Error on total polarization charges = 0.01116 SCF Done: E(RB3LYP) = -851.193578302 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0062 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067408 -0.000016655 0.000081885 2 1 -0.000016180 0.000095741 -0.000063684 3 1 -0.000005805 0.000038154 0.000057600 4 6 0.000121936 0.000192407 0.000177318 5 6 -0.000082917 -0.000056833 0.000169706 6 6 0.000002097 0.000005202 -0.000031402 7 1 0.000004711 0.000028074 -0.000070155 8 1 -0.000234685 -0.000130913 -0.000039892 9 1 -0.000005621 -0.000014819 0.000006264 10 6 -0.000056175 -0.000019900 -0.000067170 11 1 0.000014996 -0.000062427 0.000073900 12 1 0.000040804 -0.000071568 -0.000042791 13 1 -0.000184645 0.000001432 -0.000041971 14 1 -0.000107963 -0.000005801 -0.000025168 15 1 -0.000017410 0.000004144 -0.000016858 16 1 0.000261445 0.000105347 -0.000352204 17 8 0.000712264 0.000052782 -0.000177258 18 6 -0.000096847 -0.000167564 0.000045029 19 1 0.000057136 -0.000092742 0.000048648 20 6 -0.000114633 0.000142060 0.000150605 21 1 -0.000205421 0.000094423 -0.000194073 22 6 -0.000011679 0.000018084 0.000031110 23 1 0.000014123 0.000000329 -0.000007213 24 1 0.000036929 -0.000000111 0.000010366 25 1 0.000045412 0.000008800 0.000018541 26 1 0.000068975 -0.000060392 -0.000085993 27 1 -0.000271042 -0.000055623 -0.000038624 28 17 -0.000037213 -0.000031629 0.000383484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712264 RMS 0.000133649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611150 RMS 0.000157071 Search for a saddle point. Step number 3 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02176 0.00151 0.00175 0.00197 0.00247 Eigenvalues --- 0.00325 0.00339 0.00458 0.00748 0.01554 Eigenvalues --- 0.02381 0.02434 0.03306 0.03502 0.03953 Eigenvalues --- 0.04272 0.04368 0.04544 0.04670 0.04682 Eigenvalues --- 0.04693 0.04765 0.04810 0.05008 0.05093 Eigenvalues --- 0.05339 0.05436 0.05976 0.06348 0.06424 Eigenvalues --- 0.06817 0.08808 0.09758 0.10292 0.10958 Eigenvalues --- 0.12172 0.12306 0.12541 0.12779 0.13110 Eigenvalues --- 0.13161 0.13913 0.14258 0.14462 0.14772 Eigenvalues --- 0.15198 0.15594 0.15975 0.17176 0.17506 Eigenvalues --- 0.18455 0.18907 0.20385 0.23543 0.25394 Eigenvalues --- 0.26492 0.27078 0.29549 0.29835 0.30134 Eigenvalues --- 0.31334 0.31990 0.32940 0.33113 0.33157 Eigenvalues --- 0.33195 0.33244 0.33338 0.33506 0.33566 Eigenvalues --- 0.34307 0.34452 0.34526 0.34750 0.35058 Eigenvalues --- 0.35377 0.37728 0.41867 Eigenvectors required to have negative eigenvalues: R17 R10 R7 D13 R5 1 -0.63339 0.58774 0.26208 0.13307 -0.12407 A50 D11 D16 D34 D35 1 0.10093 -0.09377 0.08181 -0.07710 -0.07666 RFO step: Lambda0=3.315562152D-06 Lambda=-1.92099234D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08932268 RMS(Int)= 0.00335145 Iteration 2 RMS(Cart)= 0.00630360 RMS(Int)= 0.00001003 Iteration 3 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000516 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07527 -0.00007 0.00000 -0.00059 -0.00059 2.07468 R2 2.07150 -0.00002 0.00000 -0.00019 -0.00019 2.07131 R3 2.88234 -0.00007 0.00000 0.00024 0.00024 2.88258 R4 2.07149 0.00001 0.00000 0.00005 0.00005 2.07154 R5 2.74524 -0.00043 0.00000 0.00202 0.00202 2.74726 R6 2.07207 0.00009 0.00000 0.00048 0.00048 2.07255 R7 2.30033 0.00048 0.00000 -0.00318 -0.00318 2.29715 R8 2.85065 0.00006 0.00000 0.00135 0.00135 2.85201 R9 2.85428 -0.00016 0.00000 -0.00018 -0.00018 2.85409 R10 4.33711 0.00038 0.00000 -0.01269 -0.01269 4.32442 R11 2.06471 0.00001 0.00000 0.00027 0.00027 2.06498 R12 2.07863 0.00004 0.00000 -0.00010 -0.00010 2.07853 R13 2.06590 0.00000 0.00000 -0.00016 -0.00016 2.06573 R14 2.06423 -0.00003 0.00000 -0.00012 -0.00012 2.06411 R15 2.06238 0.00005 0.00000 0.00016 0.00016 2.06254 R16 2.07928 0.00001 0.00000 -0.00011 -0.00011 2.07917 R17 2.86149 0.00011 0.00000 0.01124 0.01124 2.87273 R18 2.59064 0.00054 0.00000 -0.00018 -0.00018 2.59045 R19 2.11896 -0.00011 0.00000 0.00001 0.00001 2.11898 R20 2.92291 -0.00019 0.00000 -0.00017 -0.00017 2.92274 R21 2.12103 0.00018 0.00000 0.00091 0.00091 2.12193 R22 2.08034 -0.00027 0.00000 -0.00060 -0.00060 2.07974 R23 2.89489 -0.00007 0.00000 -0.00015 -0.00015 2.89474 R24 2.07891 0.00010 0.00000 0.00048 0.00048 2.07939 R25 2.07530 0.00000 0.00000 0.00002 0.00002 2.07531 R26 2.07530 -0.00002 0.00000 0.00000 0.00000 2.07530 R27 2.07307 -0.00002 0.00000 -0.00004 -0.00004 2.07303 A1 1.88159 0.00003 0.00000 -0.00019 -0.00019 1.88139 A2 1.95136 -0.00012 0.00000 -0.00188 -0.00188 1.94949 A3 1.88129 0.00006 0.00000 0.00166 0.00166 1.88295 A4 1.95735 0.00000 0.00000 0.00065 0.00065 1.95800 A5 1.86712 0.00003 0.00000 0.00014 0.00014 1.86726 A6 1.92148 0.00001 0.00000 -0.00025 -0.00025 1.92123 A7 2.08433 0.00001 0.00000 -0.00088 -0.00087 2.08346 A8 1.94636 0.00007 0.00000 -0.00153 -0.00152 1.94483 A9 1.91280 -0.00007 0.00000 -0.00558 -0.00558 1.90721 A10 1.93310 -0.00011 0.00000 -0.00143 -0.00145 1.93166 A11 1.74849 0.00002 0.00000 0.00427 0.00426 1.75275 A12 1.80819 0.00008 0.00000 0.00679 0.00679 1.81498 A13 1.99821 -0.00026 0.00000 -0.00116 -0.00118 1.99703 A14 2.05810 -0.00019 0.00000 -0.00263 -0.00264 2.05546 A15 1.87580 0.00011 0.00000 0.00105 0.00105 1.87686 A16 1.99972 0.00036 0.00000 -0.00201 -0.00203 1.99769 A17 1.74439 0.00003 0.00000 0.00347 0.00347 1.74785 A18 1.72790 0.00004 0.00000 0.00397 0.00397 1.73187 A19 1.96341 0.00010 0.00000 -0.00004 -0.00004 1.96337 A20 1.84497 0.00000 0.00000 0.00141 0.00141 1.84638 A21 1.94945 -0.00006 0.00000 0.00010 0.00010 1.94955 A22 1.91374 0.00003 0.00000 -0.00255 -0.00255 1.91119 A23 1.90837 0.00000 0.00000 -0.00017 -0.00017 1.90820 A24 1.88110 -0.00008 0.00000 0.00128 0.00128 1.88238 A25 1.94767 0.00008 0.00000 0.00116 0.00115 1.94882 A26 1.96198 0.00008 0.00000 0.00196 0.00196 1.96393 A27 1.87630 -0.00030 0.00000 -0.00505 -0.00505 1.87125 A28 1.90253 -0.00004 0.00000 0.00002 0.00002 1.90255 A29 1.88758 0.00011 0.00000 0.00102 0.00102 1.88860 A30 1.88520 0.00007 0.00000 0.00082 0.00082 1.88601 A31 1.87867 -0.00035 0.00000 -0.00579 -0.00579 1.87289 A32 1.96253 -0.00021 0.00000 -0.00308 -0.00307 1.95946 A33 1.98360 0.00061 0.00000 0.00531 0.00531 1.98890 A34 1.97814 0.00000 0.00000 0.00223 0.00223 1.98037 A35 1.86037 -0.00019 0.00000 -0.00289 -0.00289 1.85748 A36 1.81123 0.00002 0.00000 -0.00050 -0.00050 1.81073 A37 1.85482 -0.00030 0.00000 -0.00178 -0.00179 1.85302 A38 1.88558 0.00008 0.00000 0.00168 0.00168 1.88726 A39 1.99335 -0.00011 0.00000 -0.00171 -0.00171 1.99164 A40 1.88523 0.00009 0.00000 0.00118 0.00118 1.88640 A41 1.92034 -0.00007 0.00000 -0.00195 -0.00195 1.91839 A42 1.85149 0.00000 0.00000 0.00023 0.00023 1.85171 A43 1.92202 0.00001 0.00000 0.00076 0.00077 1.92279 A44 1.93989 0.00000 0.00000 -0.00035 -0.00035 1.93954 A45 1.93994 -0.00001 0.00000 -0.00008 -0.00008 1.93986 A46 1.95755 -0.00005 0.00000 0.00008 0.00008 1.95763 A47 1.87135 0.00001 0.00000 -0.00003 -0.00003 1.87131 A48 1.87548 0.00002 0.00000 0.00003 0.00003 1.87551 A49 1.87568 0.00003 0.00000 0.00038 0.00038 1.87607 A50 3.05383 0.00038 0.00000 0.00538 0.00537 3.05921 A51 3.18818 0.00007 0.00000 -0.00309 -0.00309 3.18509 D1 1.06303 -0.00004 0.00000 0.01194 0.01194 1.07498 D2 -1.22829 0.00005 0.00000 0.01671 0.01671 -1.21158 D3 3.06308 -0.00006 0.00000 0.01263 0.01263 3.07571 D4 -1.05281 0.00002 0.00000 0.01308 0.01308 -1.03973 D5 2.93905 0.00010 0.00000 0.01784 0.01784 2.95689 D6 0.94724 -0.00000 0.00000 0.01376 0.01376 0.96100 D7 -3.12951 -0.00003 0.00000 0.01265 0.01265 -3.11686 D8 0.86235 0.00006 0.00000 0.01741 0.01742 0.87976 D9 -1.12946 -0.00005 0.00000 0.01333 0.01333 -1.11613 D10 -3.11466 0.00013 0.00000 0.02431 0.02431 -3.09035 D11 0.73659 0.00011 0.00000 0.03282 0.03282 0.76941 D12 -1.19442 0.00010 0.00000 0.02854 0.02854 -1.16588 D13 -0.81753 0.00013 0.00000 0.01953 0.01954 -0.79800 D14 3.03372 0.00011 0.00000 0.02805 0.02805 3.06176 D15 1.10271 0.00010 0.00000 0.02377 0.02377 1.12648 D16 1.08279 0.00019 0.00000 0.02862 0.02862 1.11141 D17 -1.34915 0.00018 0.00000 0.03714 0.03713 -1.31201 D18 3.00303 0.00016 0.00000 0.03286 0.03285 3.03588 D19 1.61509 0.00039 0.00000 0.09552 0.09552 1.71061 D20 -2.45310 0.00042 0.00000 0.09400 0.09397 -2.35913 D21 -0.47338 0.00039 0.00000 0.09650 0.09653 -0.37685 D22 3.07092 0.00013 0.00000 0.01574 0.01574 3.08666 D23 -1.12415 0.00023 0.00000 0.01351 0.01351 -1.11064 D24 0.91709 0.00010 0.00000 0.01592 0.01592 0.93301 D25 -0.75620 -0.00007 0.00000 0.00725 0.00725 -0.74895 D26 1.33192 0.00003 0.00000 0.00502 0.00502 1.33693 D27 -2.91003 -0.00010 0.00000 0.00743 0.00743 -2.90260 D28 1.07230 0.00010 0.00000 0.01296 0.01296 1.08526 D29 -3.12277 0.00019 0.00000 0.01074 0.01073 -3.11204 D30 -1.08153 0.00007 0.00000 0.01315 0.01315 -1.06839 D31 -3.07235 -0.00009 0.00000 0.01083 0.01083 -3.06151 D32 -0.92859 -0.00002 0.00000 0.01317 0.01317 -0.91542 D33 1.14381 -0.00008 0.00000 0.01207 0.01207 1.15588 D34 0.77950 0.00014 0.00000 0.01902 0.01901 0.79851 D35 2.92326 0.00021 0.00000 0.02135 0.02135 2.94460 D36 -1.28753 0.00015 0.00000 0.02025 0.02025 -1.26728 D37 -1.05923 -0.00002 0.00000 0.01360 0.01360 -1.04562 D38 1.08453 0.00005 0.00000 0.01594 0.01594 1.10047 D39 -3.12626 -0.00001 0.00000 0.01484 0.01484 -3.11142 D40 2.44208 -0.00000 0.00000 0.06377 0.06377 2.50585 D41 -1.72557 0.00004 0.00000 0.06157 0.06156 -1.66401 D42 0.39460 0.00012 0.00000 0.06502 0.06503 0.45963 D43 1.02341 0.00013 0.00000 0.00968 0.00968 1.03309 D44 -3.11699 0.00004 0.00000 0.00726 0.00726 -3.10973 D45 -0.97231 0.00005 0.00000 0.00797 0.00797 -0.96433 D46 -3.08806 0.00012 0.00000 0.00714 0.00714 -3.08092 D47 -0.94528 0.00003 0.00000 0.00472 0.00472 -0.94056 D48 1.19941 0.00004 0.00000 0.00543 0.00543 1.20483 D49 -1.16415 -0.00006 0.00000 0.00460 0.00461 -1.15955 D50 0.97863 -0.00015 0.00000 0.00219 0.00219 0.98082 D51 3.12331 -0.00014 0.00000 0.00290 0.00290 3.12621 D52 -1.04292 0.00002 0.00000 -0.00060 -0.00060 -1.04352 D53 1.03997 0.00003 0.00000 -0.00093 -0.00093 1.03904 D54 3.14027 0.00003 0.00000 -0.00044 -0.00044 3.13983 D55 1.08084 0.00000 0.00000 -0.00108 -0.00108 1.07976 D56 -3.11945 0.00001 0.00000 -0.00141 -0.00141 -3.12086 D57 -1.01915 0.00001 0.00000 -0.00093 -0.00093 -1.02008 D58 3.11570 -0.00003 0.00000 -0.00150 -0.00150 3.11420 D59 -1.08460 -0.00002 0.00000 -0.00183 -0.00183 -1.08643 D60 1.01570 -0.00002 0.00000 -0.00135 -0.00135 1.01435 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.348493 0.001800 NO RMS Displacement 0.092700 0.001200 NO Predicted change in Energy=-9.950061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221107 -0.024113 -0.207385 2 1 0 -0.196742 -0.121024 0.885932 3 1 0 0.809461 -0.097967 -0.573288 4 6 0 -0.895713 1.272558 -0.643708 5 6 0 -0.317780 2.545896 -0.246089 6 6 0 -1.112291 3.753966 -0.678587 7 1 0 -0.679872 4.690084 -0.316952 8 1 0 -1.097987 3.743554 -1.778355 9 1 0 -2.154818 3.688647 -0.356366 10 6 0 1.179264 2.706816 -0.364559 11 1 0 1.514338 3.666921 0.034190 12 1 0 1.726734 1.904543 0.133334 13 1 0 1.426445 2.674482 -1.436196 14 1 0 -1.972312 1.253993 -0.435273 15 1 0 -0.766308 -0.885853 -0.609682 16 1 0 -0.832276 1.370468 -1.853697 17 8 0 -0.827577 1.610560 -3.354794 18 6 0 -2.040316 1.192851 -3.838424 19 1 0 -2.413492 1.845272 -4.670548 20 6 0 -2.033540 -0.253549 -4.386153 21 1 0 -1.730669 -0.927300 -3.570342 22 6 0 -3.375551 -0.708751 -4.967791 23 1 0 -4.169262 -0.669334 -4.209813 24 1 0 -3.687103 -0.061749 -5.798676 25 1 0 -3.334383 -1.736906 -5.348065 26 1 0 -1.244908 -0.325771 -5.150118 27 1 0 -2.864063 1.234852 -3.076496 28 17 0 -0.526771 2.718405 2.026195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097874 0.000000 3 H 1.096088 1.772653 0.000000 4 C 1.525394 2.184131 2.188816 0.000000 5 C 2.572118 2.899755 2.892705 1.453787 0.000000 6 C 3.910258 4.278024 4.305996 2.491085 1.509217 7 H 4.737734 4.982680 5.020881 3.439889 2.175701 8 H 4.175187 4.779710 4.455090 2.726566 2.095459 9 H 4.188797 4.459928 4.813777 2.739598 2.166276 10 C 3.073063 3.384346 2.836746 2.537824 1.510322 11 H 4.085812 4.242851 3.878177 3.464227 2.166082 12 H 2.762225 2.892937 2.313169 2.807210 2.176082 13 H 3.392170 3.980184 2.968459 2.825923 2.115469 14 H 2.179956 2.605552 3.095982 1.096748 2.107672 15 H 1.096213 1.773761 1.762140 2.162554 3.479983 16 H 2.242483 3.183397 2.547754 1.215600 2.056877 17 O 3.598075 4.623861 3.651812 2.732924 3.286152 18 C 4.239690 5.238757 4.522008 3.394507 4.207462 19 H 5.312342 6.297204 5.563375 4.341324 4.945577 20 C 4.560664 5.584467 4.758655 4.198755 5.284019 21 H 3.795261 4.781359 4.015269 3.755225 5.010988 22 C 5.751583 6.687026 6.099101 5.364035 6.499013 23 H 5.658945 6.484456 6.191805 5.215761 6.393960 24 H 6.578532 7.541228 6.893844 6.012149 6.998813 25 H 6.249219 7.163699 6.531161 6.093846 7.312486 26 H 5.056656 6.129802 5.021921 4.794196 5.758085 27 H 4.099025 4.965262 4.640822 3.129581 4.026611 28 Cl 3.550171 3.077576 4.058914 3.058591 2.288386 6 7 8 9 10 6 C 0.000000 7 H 1.092741 0.000000 8 H 1.099911 1.790653 0.000000 9 H 1.093140 1.783226 1.772558 0.000000 10 C 2.538969 2.718825 2.873938 3.475653 0.000000 11 H 2.723015 2.446369 3.180477 3.689948 1.092281 12 H 3.484199 3.708604 3.874992 4.299916 1.091449 13 H 2.860846 3.122808 2.762742 3.875565 1.100251 14 H 2.654939 3.673026 2.960781 2.442759 3.471041 15 H 4.653211 5.584285 4.786149 4.787293 4.092994 16 H 2.672144 3.661238 2.389104 3.060240 2.837191 17 O 3.440543 4.328252 2.666073 3.882085 3.764398 18 C 4.171943 5.146087 3.411445 4.285655 4.972477 19 H 4.612157 5.481988 3.701190 4.698629 5.673773 20 C 5.536688 6.544488 4.863404 5.638688 5.937937 21 H 5.537047 6.575996 5.042656 5.640613 5.652571 22 C 6.590558 7.618688 5.931511 6.487877 7.321351 23 H 6.432744 7.486893 5.900703 6.156219 7.402101 24 H 6.885103 7.853194 6.111206 6.784697 7.802315 25 H 7.542638 8.582816 6.912289 7.466262 8.059467 26 H 6.054455 6.988388 5.286755 6.318508 6.162367 27 H 3.894176 4.931977 3.331333 3.731387 5.086234 28 Cl 2.954838 3.066153 3.981435 3.044421 2.937073 11 12 13 14 15 11 H 0.000000 12 H 1.777897 0.000000 13 H 1.776147 1.773811 0.000000 14 H 4.266069 3.798614 3.817221 0.000000 15 H 5.132608 3.814923 4.262308 2.462480 0.000000 16 H 3.787402 3.283605 2.641321 1.823506 2.577385 17 O 4.604172 4.333355 3.145403 3.156130 3.710993 18 C 5.809796 5.520148 4.470387 3.404379 4.045848 19 H 6.393811 6.342103 5.088589 4.299047 5.163613 20 C 6.891804 6.262810 5.408059 4.229170 4.033289 21 H 6.680538 5.804325 5.243546 3.826890 3.114036 22 C 8.250899 7.673597 6.854020 5.134702 5.082581 23 H 8.313722 7.762121 7.084206 4.772098 4.958621 24 H 8.659117 8.268294 7.257173 5.782541 6.011311 25 H 9.037705 8.301855 7.578162 5.910689 5.456334 26 H 7.101554 6.459088 5.470910 5.025389 4.599816 27 H 5.895907 5.641534 4.813686 2.787766 3.870806 28 Cl 3.005644 3.053453 3.975568 3.208258 4.471678 16 17 18 19 20 16 H 0.000000 17 O 1.520183 0.000000 18 C 2.330247 1.370809 0.000000 19 H 3.265017 2.073988 1.121313 0.000000 20 C 3.239413 2.448050 1.546650 2.151812 0.000000 21 H 3.005614 2.702363 2.159349 3.060042 1.100553 22 C 4.526476 3.804357 2.583488 2.745350 1.531831 23 H 4.565911 4.134710 2.852730 3.101330 2.182952 24 H 5.075839 4.116560 2.851055 2.555678 2.183181 25 H 5.303482 4.632789 3.540777 3.760196 2.194953 26 H 3.730132 2.673337 2.158571 2.511774 1.100363 27 H 2.375244 2.089470 1.122879 1.765398 2.149490 28 Cl 4.118717 5.502077 6.245950 7.012022 7.226415 21 22 23 24 25 21 H 0.000000 22 C 2.169392 0.000000 23 H 2.534206 1.098208 0.000000 24 H 3.089059 1.098201 1.768084 0.000000 25 H 2.527382 1.096999 1.769845 1.770201 0.000000 26 H 1.758833 2.172454 3.090963 2.540601 2.529109 27 H 2.490656 2.759748 2.571745 3.125514 3.769957 28 Cl 6.786882 8.293177 7.976986 8.885132 9.061578 26 27 28 26 H 0.000000 27 H 3.058941 0.000000 28 Cl 7.828295 5.805283 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.569617 1.933114 0.618743 2 1 0 1.459313 2.501412 0.317403 3 1 0 0.589418 1.833659 1.710130 4 6 0 0.500853 0.579845 -0.081803 5 6 0 1.560719 -0.390934 0.136757 6 6 0 1.417020 -1.662427 -0.663488 7 1 0 2.257222 -2.345626 -0.517257 8 1 0 0.491186 -2.137383 -0.307047 9 1 0 1.299002 -1.457198 -1.730684 10 6 0 2.047813 -0.594335 1.551832 11 1 0 2.895292 -1.282290 1.591511 12 1 0 2.327629 0.342729 2.036472 13 1 0 1.217656 -1.038274 2.121314 14 1 0 0.294356 0.693150 -1.152960 15 1 0 -0.313468 2.532139 0.367723 16 1 0 -0.456186 -0.041119 0.337916 17 8 0 -1.620411 -0.917651 0.770617 18 6 0 -2.621519 -0.750090 -0.150698 19 1 0 -3.183945 -1.700565 -0.344656 20 6 0 -3.675676 0.307336 0.252697 21 1 0 -3.160222 1.270095 0.389152 22 6 0 -4.819742 0.465989 -0.753508 23 1 0 -4.441014 0.767928 -1.739134 24 1 0 -5.361920 -0.479353 -0.889224 25 1 0 -5.548790 1.221477 -0.435495 26 1 0 -4.074710 0.032238 1.240570 27 1 0 -2.248847 -0.448596 -1.166117 28 17 0 3.473341 0.455635 -0.791632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9265697 0.3750594 0.3604493 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 629.0848168481 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.66D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999982 -0.005657 -0.000984 0.001758 Ang= -0.69 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12767907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2044 1989. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2058 724. Error on total polarization charges = 0.01100 SCF Done: E(RB3LYP) = -851.193606237 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0062 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026212 0.000047865 0.000019249 2 1 -0.000042997 -0.000062570 0.000011124 3 1 0.000009228 -0.000008836 -0.000006630 4 6 0.000207284 0.000093561 0.000214746 5 6 -0.000079390 -0.000028159 0.000170259 6 6 -0.000077343 -0.000048650 0.000047051 7 1 -0.000036162 -0.000037634 -0.000017872 8 1 0.000267408 -0.000011374 -0.000073797 9 1 -0.000005922 -0.000027425 -0.000017459 10 6 -0.000016214 0.000012060 -0.000050824 11 1 -0.000000148 0.000003218 0.000041659 12 1 0.000004163 -0.000012262 -0.000034695 13 1 0.000199855 -0.000033733 -0.000058378 14 1 0.000017023 -0.000139034 -0.000027145 15 1 -0.000013804 -0.000017477 0.000039192 16 1 -0.000221531 0.000345228 0.000156562 17 8 0.000084567 -0.000371634 -0.000035765 18 6 -0.000178000 0.000329629 -0.000367123 19 1 -0.000083657 0.000029862 0.000132543 20 6 0.000258788 0.000090471 0.000148692 21 1 0.000035605 -0.000124628 -0.000102671 22 6 -0.000024388 0.000001690 -0.000044824 23 1 0.000009303 0.000002733 -0.000013733 24 1 0.000033852 -0.000031802 -0.000019735 25 1 0.000017343 0.000000906 0.000001647 26 1 -0.000178908 -0.000007644 0.000020023 27 1 -0.000081528 -0.000106490 -0.000086258 28 17 -0.000130639 0.000112130 -0.000045837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371634 RMS 0.000117919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000663861 RMS 0.000116704 Search for a saddle point. Step number 4 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02179 0.00133 0.00192 0.00239 0.00298 Eigenvalues --- 0.00311 0.00366 0.00455 0.00872 0.01555 Eigenvalues --- 0.02393 0.02473 0.03307 0.03501 0.03954 Eigenvalues --- 0.04273 0.04369 0.04545 0.04670 0.04682 Eigenvalues --- 0.04693 0.04766 0.04811 0.05010 0.05102 Eigenvalues --- 0.05339 0.05437 0.05976 0.06348 0.06424 Eigenvalues --- 0.06820 0.08855 0.09793 0.10292 0.10965 Eigenvalues --- 0.12172 0.12306 0.12543 0.12782 0.13111 Eigenvalues --- 0.13161 0.13919 0.14265 0.14462 0.14775 Eigenvalues --- 0.15198 0.15594 0.15975 0.17185 0.17508 Eigenvalues --- 0.18461 0.18909 0.20396 0.23556 0.25394 Eigenvalues --- 0.26492 0.27078 0.29551 0.29836 0.30144 Eigenvalues --- 0.31334 0.31992 0.32941 0.33113 0.33157 Eigenvalues --- 0.33197 0.33244 0.33338 0.33506 0.33567 Eigenvalues --- 0.34307 0.34453 0.34527 0.34750 0.35058 Eigenvalues --- 0.35377 0.37728 0.41875 Eigenvectors required to have negative eigenvalues: R17 R10 R7 D13 R5 1 0.63348 -0.58838 -0.26210 -0.12941 0.12416 A50 D11 D34 D35 D36 1 -0.10153 0.09810 0.07935 0.07911 0.07754 RFO step: Lambda0=1.482689155D-06 Lambda=-8.30362456D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04118775 RMS(Int)= 0.00067732 Iteration 2 RMS(Cart)= 0.00092740 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07468 0.00001 0.00000 0.00016 0.00016 2.07484 R2 2.07131 0.00003 0.00000 -0.00002 -0.00002 2.07129 R3 2.88258 0.00006 0.00000 -0.00019 -0.00019 2.88239 R4 2.07154 0.00000 0.00000 0.00002 0.00002 2.07157 R5 2.74726 -0.00002 0.00000 -0.00093 -0.00093 2.74633 R6 2.07255 -0.00003 0.00000 0.00001 0.00001 2.07257 R7 2.29715 0.00016 0.00000 0.00099 0.00099 2.29814 R8 2.85201 -0.00017 0.00000 -0.00101 -0.00101 2.85100 R9 2.85409 0.00020 0.00000 0.00024 0.00024 2.85433 R10 4.32442 -0.00003 0.00000 0.00902 0.00902 4.33344 R11 2.06498 -0.00005 0.00000 -0.00019 -0.00019 2.06479 R12 2.07853 0.00007 0.00000 0.00036 0.00036 2.07889 R13 2.06573 0.00001 0.00000 0.00004 0.00004 2.06577 R14 2.06411 0.00002 0.00000 0.00001 0.00001 2.06412 R15 2.06254 -0.00001 0.00000 -0.00005 -0.00005 2.06249 R16 2.07917 0.00011 0.00000 0.00030 0.00030 2.07947 R17 2.87273 0.00029 0.00000 -0.00036 -0.00036 2.87237 R18 2.59045 0.00028 0.00000 0.00053 0.00053 2.59098 R19 2.11898 -0.00005 0.00000 -0.00004 -0.00004 2.11893 R20 2.92274 0.00006 0.00000 -0.00020 -0.00020 2.92254 R21 2.12193 0.00001 0.00000 -0.00021 -0.00021 2.12172 R22 2.07974 0.00001 0.00000 -0.00009 -0.00009 2.07966 R23 2.89474 0.00002 0.00000 0.00027 0.00027 2.89501 R24 2.07939 -0.00015 0.00000 -0.00034 -0.00034 2.07904 R25 2.07531 -0.00001 0.00000 -0.00004 -0.00004 2.07527 R26 2.07530 -0.00002 0.00000 -0.00005 -0.00005 2.07525 R27 2.07303 -0.00000 0.00000 0.00001 0.00001 2.07304 A1 1.88139 -0.00001 0.00000 -0.00003 -0.00003 1.88136 A2 1.94949 0.00006 0.00000 0.00065 0.00065 1.95014 A3 1.88295 -0.00006 0.00000 -0.00102 -0.00102 1.88193 A4 1.95800 -0.00001 0.00000 0.00044 0.00044 1.95844 A5 1.86726 -0.00001 0.00000 0.00003 0.00003 1.86729 A6 1.92123 0.00002 0.00000 -0.00015 -0.00015 1.92109 A7 2.08346 -0.00005 0.00000 0.00134 0.00133 2.08479 A8 1.94483 -0.00006 0.00000 -0.00051 -0.00051 1.94433 A9 1.90721 0.00025 0.00000 0.00505 0.00505 1.91227 A10 1.93166 0.00011 0.00000 0.00085 0.00085 1.93250 A11 1.75275 -0.00011 0.00000 -0.00062 -0.00063 1.75212 A12 1.81498 -0.00016 0.00000 -0.00723 -0.00723 1.80775 A13 1.99703 -0.00007 0.00000 -0.00003 -0.00003 1.99700 A14 2.05546 0.00007 0.00000 0.00161 0.00161 2.05707 A15 1.87686 0.00001 0.00000 -0.00005 -0.00005 1.87681 A16 1.99769 -0.00003 0.00000 0.00013 0.00013 1.99782 A17 1.74785 -0.00002 0.00000 -0.00149 -0.00149 1.74637 A18 1.73187 0.00004 0.00000 -0.00101 -0.00101 1.73086 A19 1.96337 0.00004 0.00000 0.00029 0.00029 1.96366 A20 1.84638 -0.00023 0.00000 -0.00201 -0.00201 1.84437 A21 1.94955 0.00002 0.00000 0.00028 0.00028 1.94983 A22 1.91119 0.00002 0.00000 0.00080 0.00080 1.91199 A23 1.90820 0.00001 0.00000 0.00051 0.00051 1.90871 A24 1.88238 0.00015 0.00000 0.00007 0.00007 1.88245 A25 1.94882 -0.00005 0.00000 -0.00060 -0.00060 1.94822 A26 1.96393 -0.00002 0.00000 -0.00030 -0.00030 1.96363 A27 1.87125 0.00026 0.00000 0.00251 0.00251 1.87376 A28 1.90255 0.00000 0.00000 -0.00015 -0.00015 1.90240 A29 1.88860 -0.00007 0.00000 -0.00052 -0.00052 1.88808 A30 1.88601 -0.00013 0.00000 -0.00093 -0.00093 1.88508 A31 1.87289 0.00066 0.00000 0.00569 0.00569 1.87858 A32 1.95946 0.00010 0.00000 0.00209 0.00209 1.96155 A33 1.98890 -0.00025 0.00000 -0.00249 -0.00249 1.98642 A34 1.98037 0.00015 0.00000 -0.00012 -0.00012 1.98025 A35 1.85748 0.00006 0.00000 0.00085 0.00086 1.85834 A36 1.81073 -0.00008 0.00000 -0.00078 -0.00078 1.80996 A37 1.85302 0.00002 0.00000 0.00058 0.00058 1.85360 A38 1.88726 0.00010 0.00000 0.00042 0.00042 1.88767 A39 1.99164 0.00003 0.00000 0.00054 0.00054 1.99218 A40 1.88640 0.00001 0.00000 0.00020 0.00020 1.88661 A41 1.91839 -0.00006 0.00000 0.00043 0.00043 1.91882 A42 1.85171 -0.00000 0.00000 0.00004 0.00004 1.85175 A43 1.92279 -0.00007 0.00000 -0.00163 -0.00163 1.92115 A44 1.93954 0.00001 0.00000 0.00033 0.00033 1.93987 A45 1.93986 0.00001 0.00000 0.00007 0.00007 1.93993 A46 1.95763 -0.00002 0.00000 -0.00046 -0.00046 1.95717 A47 1.87131 0.00001 0.00000 0.00024 0.00024 1.87155 A48 1.87551 0.00001 0.00000 0.00006 0.00006 1.87556 A49 1.87607 -0.00000 0.00000 -0.00022 -0.00022 1.87585 A50 3.05921 -0.00029 0.00000 -0.00286 -0.00287 3.05634 A51 3.18509 0.00015 0.00000 0.00607 0.00607 3.19116 D1 1.07498 0.00003 0.00000 0.01048 0.01048 1.08545 D2 -1.21158 -0.00003 0.00000 0.00838 0.00838 -1.20320 D3 3.07571 0.00006 0.00000 0.01446 0.01447 3.09018 D4 -1.03973 0.00001 0.00000 0.00974 0.00974 -1.02999 D5 2.95689 -0.00005 0.00000 0.00765 0.00765 2.96454 D6 0.96100 0.00003 0.00000 0.01373 0.01373 0.97473 D7 -3.11686 0.00001 0.00000 0.00952 0.00952 -3.10734 D8 0.87976 -0.00005 0.00000 0.00743 0.00743 0.88719 D9 -1.11613 0.00003 0.00000 0.01351 0.01351 -1.10262 D10 -3.09035 -0.00008 0.00000 -0.01378 -0.01378 -3.10414 D11 0.76941 -0.00003 0.00000 -0.01605 -0.01605 0.75336 D12 -1.16588 -0.00013 0.00000 -0.01562 -0.01562 -1.18150 D13 -0.79800 -0.00009 0.00000 -0.01230 -0.01230 -0.81030 D14 3.06176 -0.00004 0.00000 -0.01457 -0.01457 3.04719 D15 1.12648 -0.00014 0.00000 -0.01414 -0.01414 1.11234 D16 1.11141 -0.00029 0.00000 -0.02040 -0.02040 1.09101 D17 -1.31201 -0.00024 0.00000 -0.02267 -0.02267 -1.33469 D18 3.03588 -0.00034 0.00000 -0.02224 -0.02224 3.01364 D19 1.71061 -0.00003 0.00000 0.01265 0.01263 1.72324 D20 -2.35913 0.00000 0.00000 0.01779 0.01778 -2.34135 D21 -0.37685 -0.00001 0.00000 0.01573 0.01574 -0.36110 D22 3.08666 -0.00001 0.00000 -0.00781 -0.00781 3.07884 D23 -1.11064 -0.00011 0.00000 -0.00796 -0.00796 -1.11860 D24 0.93301 -0.00006 0.00000 -0.00892 -0.00892 0.92409 D25 -0.74895 -0.00002 0.00000 -0.00499 -0.00500 -0.75395 D26 1.33693 -0.00012 0.00000 -0.00514 -0.00514 1.33180 D27 -2.90260 -0.00007 0.00000 -0.00610 -0.00610 -2.90870 D28 1.08526 0.00001 0.00000 -0.00688 -0.00688 1.07838 D29 -3.11204 -0.00009 0.00000 -0.00702 -0.00702 -3.11906 D30 -1.06839 -0.00004 0.00000 -0.00798 -0.00798 -1.07637 D31 -3.06151 -0.00001 0.00000 0.00265 0.00265 -3.05886 D32 -0.91542 -0.00006 0.00000 0.00178 0.00178 -0.91363 D33 1.15588 -0.00006 0.00000 0.00208 0.00208 1.15796 D34 0.79851 0.00006 0.00000 0.00045 0.00045 0.79896 D35 2.94460 0.00001 0.00000 -0.00042 -0.00042 2.94418 D36 -1.26728 0.00001 0.00000 -0.00013 -0.00013 -1.26742 D37 -1.04562 0.00007 0.00000 0.00262 0.00262 -1.04300 D38 1.10047 0.00002 0.00000 0.00175 0.00175 1.10222 D39 -3.11142 0.00002 0.00000 0.00205 0.00205 -3.10937 D40 2.50585 -0.00020 0.00000 -0.05526 -0.05526 2.45059 D41 -1.66401 -0.00023 0.00000 -0.05438 -0.05438 -1.71839 D42 0.45963 -0.00028 0.00000 -0.05564 -0.05564 0.40399 D43 1.03309 0.00000 0.00000 -0.00825 -0.00825 1.02484 D44 -3.10973 0.00002 0.00000 -0.00703 -0.00703 -3.11675 D45 -0.96433 -0.00005 0.00000 -0.00861 -0.00861 -0.97295 D46 -3.08092 0.00002 0.00000 -0.00659 -0.00659 -3.08751 D47 -0.94056 0.00003 0.00000 -0.00536 -0.00536 -0.94592 D48 1.20483 -0.00004 0.00000 -0.00695 -0.00695 1.19788 D49 -1.15955 -0.00004 0.00000 -0.00686 -0.00686 -1.16641 D50 0.98082 -0.00002 0.00000 -0.00564 -0.00564 0.97518 D51 3.12621 -0.00009 0.00000 -0.00722 -0.00722 3.11899 D52 -1.04352 -0.00004 0.00000 -0.00032 -0.00032 -1.04384 D53 1.03904 -0.00002 0.00000 0.00024 0.00024 1.03928 D54 3.13983 -0.00004 0.00000 -0.00031 -0.00031 3.13951 D55 1.07976 0.00006 0.00000 0.00092 0.00092 1.08068 D56 -3.12086 0.00008 0.00000 0.00148 0.00148 -3.11938 D57 -1.02008 0.00007 0.00000 0.00093 0.00093 -1.01915 D58 3.11420 -0.00002 0.00000 0.00026 0.00026 3.11445 D59 -1.08643 -0.00000 0.00000 0.00082 0.00082 -1.08561 D60 1.01435 -0.00002 0.00000 0.00027 0.00027 1.01462 Item Value Threshold Converged? Maximum Force 0.000664 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.147458 0.001800 NO RMS Displacement 0.041394 0.001200 NO Predicted change in Energy=-4.138752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205171 -0.020283 -0.174360 2 1 0 -0.192599 -0.108969 0.919940 3 1 0 0.829883 -0.090743 -0.528040 4 6 0 -0.883333 1.268145 -0.628868 5 6 0 -0.312884 2.549048 -0.246852 6 6 0 -1.101836 3.747286 -0.713650 7 1 0 -0.680576 4.690268 -0.357011 8 1 0 -1.062874 3.719011 -1.812700 9 1 0 -2.151040 3.682627 -0.413666 10 6 0 1.185818 2.710976 -0.342367 11 1 0 1.511715 3.678516 0.045895 12 1 0 1.725739 1.918698 0.179152 13 1 0 1.454185 2.660781 -1.408367 14 1 0 -1.960743 1.246792 -0.424897 15 1 0 -0.740477 -0.888838 -0.575323 16 1 0 -0.823821 1.354174 -1.840486 17 8 0 -0.833613 1.582660 -3.343174 18 6 0 -2.053399 1.173994 -3.817509 19 1 0 -2.453163 1.856663 -4.612143 20 6 0 -2.042397 -0.247899 -4.425699 21 1 0 -1.706459 -0.950768 -3.648374 22 6 0 -3.393713 -0.698886 -4.989169 23 1 0 -4.166591 -0.703573 -4.209007 24 1 0 -3.737334 -0.022852 -5.783453 25 1 0 -3.348165 -1.709479 -5.413483 26 1 0 -1.275940 -0.276248 -5.214457 27 1 0 -2.859759 1.174357 -3.036234 28 17 0 -0.560050 2.766093 2.022593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097960 0.000000 3 H 1.096080 1.772696 0.000000 4 C 1.525295 2.184573 2.189030 0.000000 5 C 2.572609 2.905327 2.890238 1.453293 0.000000 6 C 3.910169 4.285561 4.300751 2.490196 1.508682 7 H 4.738001 4.990130 5.016851 3.438886 2.175352 8 H 4.171586 4.783109 4.443772 2.727717 2.093605 9 H 4.189894 4.471039 4.810125 2.735528 2.166021 10 C 3.069666 3.383126 2.830334 2.538746 1.510448 11 H 4.083788 4.244253 3.873190 3.464311 2.165770 12 H 2.759172 2.887944 2.310959 2.807735 2.175961 13 H 3.385902 3.975478 2.955606 2.830379 2.117577 14 H 2.179514 2.602500 3.096326 1.096755 2.107844 15 H 1.096226 1.773183 1.762164 2.162371 3.479911 16 H 2.246738 3.187347 2.558327 1.216126 2.056319 17 O 3.606348 4.631052 3.673210 2.732920 3.285159 18 C 4.256145 5.248999 4.553403 3.397845 4.203541 19 H 5.316982 6.291089 5.590230 4.321712 4.910800 20 C 4.636927 5.658349 4.844217 4.249441 5.317602 21 H 3.897234 4.885682 4.112074 3.836473 5.075540 22 C 5.814609 6.746310 6.173352 5.402170 6.521514 23 H 5.695446 6.515540 6.236171 5.242599 6.413211 24 H 6.628582 7.583405 6.963005 6.031728 6.999677 25 H 6.338786 7.254755 6.629023 6.150950 7.351331 26 H 5.158937 6.231567 5.141148 4.854577 5.795418 27 H 4.082195 4.940848 4.637345 3.116162 4.019577 28 Cl 3.566011 3.101104 4.074206 3.062451 2.293159 6 7 8 9 10 6 C 0.000000 7 H 1.092642 0.000000 8 H 1.100104 1.791235 0.000000 9 H 1.093161 1.783484 1.772773 0.000000 10 C 2.538730 2.720521 2.869605 3.476177 0.000000 11 H 2.722552 2.447879 3.175614 3.691475 1.092286 12 H 3.483678 3.709369 3.871042 4.300267 1.091422 13 H 2.862930 3.127518 2.760240 3.877015 1.100407 14 H 2.659619 3.674365 2.973892 2.443282 3.471526 15 H 4.652243 5.583696 4.781978 4.786868 4.089442 16 H 2.659706 3.653866 2.377051 3.036283 2.850249 17 O 3.416422 4.312518 2.637974 3.837641 3.788936 18 C 4.142613 5.120925 3.387847 4.229529 4.993140 19 H 4.538588 5.410871 3.638423 4.588315 5.674770 20 C 5.534028 6.541734 4.850114 5.617584 5.987480 21 H 5.572242 6.611111 5.058729 5.668275 5.718681 22 C 6.580365 7.606640 5.919508 6.455781 7.361523 23 H 6.435867 7.488905 5.910549 6.140506 7.433595 24 H 6.845633 7.810476 6.076278 6.714277 7.830495 25 H 7.543919 8.581416 6.903383 7.450241 8.112561 26 H 6.039569 6.972483 5.251613 6.283795 6.222621 27 H 3.886470 4.928357 3.346804 3.697508 5.097530 28 Cl 2.956907 3.062595 3.983762 3.050679 2.940090 11 12 13 14 15 11 H 0.000000 12 H 1.777786 0.000000 13 H 1.775942 1.773315 0.000000 14 H 4.265312 3.795588 3.824697 0.000000 15 H 5.130204 3.812310 4.255619 2.464263 0.000000 16 H 3.796804 3.301194 2.661439 1.818795 2.576565 17 O 4.623739 4.366919 3.184312 3.146358 3.711869 18 C 5.823105 5.550655 4.507510 3.394658 4.060888 19 H 6.382532 6.357954 5.116459 4.259982 5.173681 20 C 6.931349 6.332271 5.458095 4.271673 4.114753 21 H 6.740514 5.887595 5.296280 3.909570 3.221893 22 C 8.281107 7.731240 6.900117 5.164460 5.153424 23 H 8.339667 7.800756 7.124295 4.794703 4.997623 24 H 8.673749 8.316697 7.300351 5.786397 6.070890 25 H 9.080404 8.377693 7.629069 5.962422 5.557093 26 H 7.147200 6.551250 5.528656 5.072326 4.709941 27 H 5.905939 5.649738 4.844535 2.762708 3.847624 28 Cl 3.005339 3.056335 3.979914 3.203190 4.487788 16 17 18 19 20 16 H 0.000000 17 O 1.519991 0.000000 18 C 2.335155 1.371087 0.000000 19 H 3.254125 2.075645 1.121290 0.000000 20 C 3.276415 2.446215 1.546544 2.152364 0.000000 21 H 3.059456 2.696899 2.159535 3.060733 1.100506 22 C 4.553417 3.803796 2.583971 2.749111 1.531973 23 H 4.584575 4.133433 2.853788 3.106954 2.183298 24 H 5.092323 4.118765 2.851844 2.560008 2.183335 25 H 5.340843 4.631127 3.540900 3.763050 2.194758 26 H 3.774436 2.674489 2.158497 2.509571 1.100182 27 H 2.367951 2.089543 1.122767 1.764753 2.149769 28 Cl 4.121464 5.501527 6.234714 6.959214 7.270624 21 22 23 24 25 21 H 0.000000 22 C 2.169794 0.000000 23 H 2.535284 1.098186 0.000000 24 H 3.089344 1.098173 1.768198 0.000000 25 H 2.527144 1.097004 1.769867 1.770040 0.000000 26 H 1.758676 2.171254 3.090210 2.538982 2.527426 27 H 2.494188 2.758279 2.570959 3.122605 3.769133 28 Cl 6.876712 8.318686 7.992406 8.877370 9.115896 26 27 28 26 H 0.000000 27 H 3.058986 0.000000 28 Cl 7.883098 5.780486 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.600074 1.962113 0.593040 2 1 0 1.488972 2.519271 0.269079 3 1 0 0.632746 1.885375 1.685942 4 6 0 0.514304 0.595344 -0.078610 5 6 0 1.563295 -0.382879 0.155393 6 6 0 1.391431 -1.675362 -0.603600 7 1 0 2.227611 -2.362616 -0.454099 8 1 0 0.468105 -2.128647 -0.213433 9 1 0 1.252812 -1.500650 -1.673769 10 6 0 2.070354 -0.549835 1.568358 11 1 0 2.910179 -1.246695 1.614944 12 1 0 2.369529 0.397833 2.019604 13 1 0 1.245473 -0.965861 2.166178 14 1 0 0.302959 0.688837 -1.150741 15 1 0 -0.282276 2.561517 0.340286 16 1 0 -0.449412 -0.009600 0.350638 17 8 0 -1.623358 -0.870598 0.787566 18 6 0 -2.615190 -0.726320 -0.148026 19 1 0 -3.140881 -1.692547 -0.365614 20 6 0 -3.710873 0.288056 0.254862 21 1 0 -3.230268 1.264044 0.420941 22 6 0 -4.840910 0.429756 -0.769774 23 1 0 -4.454559 0.763655 -1.742017 24 1 0 -5.349547 -0.529585 -0.933902 25 1 0 -5.599856 1.154691 -0.450579 26 1 0 -4.120340 -0.019952 1.228447 27 1 0 -2.237445 -0.396935 -1.152726 28 17 0 3.477538 0.408083 -0.828798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9269673 0.3721362 0.3587949 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 628.3513323312 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.66D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999916 0.012927 -0.000860 0.000801 Ang= 1.49 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12805068. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1527 226. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1536 168. Error on total polarization charges = 0.01099 SCF Done: E(RB3LYP) = -851.193638496 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009528 -0.000002308 -0.000022330 2 1 0.000016869 0.000009460 0.000031584 3 1 -0.000006862 -0.000010948 -0.000021897 4 6 -0.000013118 0.000075787 0.000046120 5 6 0.000002922 0.000005654 -0.000008863 6 6 0.000017290 0.000090886 0.000007309 7 1 -0.000033845 0.000023111 0.000051755 8 1 0.000027272 -0.000023362 0.000127412 9 1 -0.000010133 -0.000011433 -0.000023238 10 6 -0.000040628 -0.000031170 0.000035136 11 1 -0.000001269 -0.000000688 -0.000021071 12 1 -0.000051064 0.000040869 0.000055494 13 1 -0.000053297 -0.000026999 -0.000052748 14 1 0.000000938 -0.000026562 0.000019030 15 1 -0.000026549 -0.000006637 -0.000002321 16 1 -0.000051974 0.000210636 -0.000009113 17 8 0.000100218 -0.000114246 -0.000062179 18 6 -0.000123066 0.000049361 -0.000092587 19 1 -0.000004914 0.000019257 0.000029273 20 6 0.000119833 -0.000059673 0.000030355 21 1 0.000042238 -0.000037173 0.000011783 22 6 0.000010390 0.000005233 -0.000004231 23 1 0.000005526 0.000002771 -0.000009657 24 1 0.000015103 -0.000008218 -0.000013906 25 1 0.000003796 -0.000002671 -0.000001500 26 1 -0.000005887 -0.000021449 -0.000009672 27 1 -0.000002767 -0.000069376 -0.000010927 28 17 0.000053452 -0.000080111 -0.000079011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210636 RMS 0.000049688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653220 RMS 0.000090806 Search for a saddle point. Step number 5 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02188 0.00028 0.00188 0.00231 0.00260 Eigenvalues --- 0.00319 0.00356 0.00553 0.00915 0.01597 Eigenvalues --- 0.02406 0.02679 0.03307 0.03772 0.03959 Eigenvalues --- 0.04277 0.04370 0.04544 0.04670 0.04683 Eigenvalues --- 0.04693 0.04768 0.04817 0.05012 0.05143 Eigenvalues --- 0.05351 0.05459 0.05979 0.06348 0.06437 Eigenvalues --- 0.06819 0.08847 0.09799 0.10293 0.10965 Eigenvalues --- 0.12172 0.12306 0.12543 0.12783 0.13112 Eigenvalues --- 0.13162 0.13929 0.14265 0.14464 0.14778 Eigenvalues --- 0.15209 0.15596 0.15975 0.17188 0.17508 Eigenvalues --- 0.18468 0.18925 0.20431 0.23567 0.25394 Eigenvalues --- 0.26492 0.27080 0.29554 0.29839 0.30158 Eigenvalues --- 0.31336 0.31992 0.32942 0.33113 0.33158 Eigenvalues --- 0.33199 0.33244 0.33342 0.33506 0.33568 Eigenvalues --- 0.34307 0.34453 0.34528 0.34750 0.35059 Eigenvalues --- 0.35377 0.37730 0.41875 Eigenvectors required to have negative eigenvalues: R17 R10 R7 D13 R5 1 0.63298 -0.58768 -0.26168 -0.12896 0.12408 A50 D11 D34 D35 D16 1 -0.10586 0.09859 0.07893 0.07861 -0.07803 RFO step: Lambda0=2.464489303D-08 Lambda=-7.56755478D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05461481 RMS(Int)= 0.00131600 Iteration 2 RMS(Cart)= 0.00197149 RMS(Int)= 0.00012555 Iteration 3 RMS(Cart)= 0.00000509 RMS(Int)= 0.00012554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07484 0.00003 0.00000 0.00033 0.00033 2.07518 R2 2.07129 -0.00000 0.00000 -0.00059 -0.00059 2.07070 R3 2.88239 0.00000 0.00000 0.00017 0.00017 2.88256 R4 2.07157 0.00002 0.00000 0.00022 0.00022 2.07179 R5 2.74633 -0.00002 0.00000 0.00210 0.00210 2.74843 R6 2.07257 0.00000 0.00000 0.00017 0.00017 2.07273 R7 2.29814 0.00011 0.00000 -0.00350 -0.00350 2.29464 R8 2.85100 -0.00000 0.00000 0.00220 0.00220 2.85320 R9 2.85433 -0.00012 0.00000 0.00067 0.00067 2.85500 R10 4.33344 -0.00009 0.00000 -0.03166 -0.03166 4.30178 R11 2.06479 0.00003 0.00000 -0.00004 -0.00004 2.06475 R12 2.07889 -0.00012 0.00000 -0.00136 -0.00136 2.07753 R13 2.06577 -0.00001 0.00000 -0.00002 -0.00002 2.06575 R14 2.06412 -0.00001 0.00000 0.00013 0.00013 2.06425 R15 2.06249 -0.00002 0.00000 -0.00055 -0.00055 2.06194 R16 2.07947 0.00005 0.00000 0.00010 0.00010 2.07956 R17 2.87237 0.00007 0.00000 -0.00215 -0.00215 2.87022 R18 2.59098 0.00006 0.00000 -0.00105 -0.00105 2.58993 R19 2.11893 -0.00001 0.00000 0.00154 0.00154 2.12047 R20 2.92254 0.00008 0.00000 0.00136 0.00136 2.92391 R21 2.12172 -0.00000 0.00000 0.00035 0.00035 2.12207 R22 2.07966 0.00004 0.00000 0.00033 0.00033 2.07998 R23 2.89501 0.00001 0.00000 0.00018 0.00018 2.89519 R24 2.07904 -0.00000 0.00000 0.00023 0.00023 2.07927 R25 2.07527 0.00000 0.00000 -0.00002 -0.00002 2.07525 R26 2.07525 0.00000 0.00000 0.00013 0.00013 2.07538 R27 2.07304 -0.00000 0.00000 0.00004 0.00004 2.07308 A1 1.88136 0.00000 0.00000 -0.00068 -0.00068 1.88068 A2 1.95014 0.00000 0.00000 0.00326 0.00326 1.95339 A3 1.88193 0.00001 0.00000 0.00168 0.00168 1.88361 A4 1.95844 0.00001 0.00000 -0.00048 -0.00048 1.95796 A5 1.86729 0.00000 0.00000 -0.00096 -0.00096 1.86633 A6 1.92109 -0.00003 0.00000 -0.00286 -0.00286 1.91823 A7 2.08479 -0.00015 0.00000 -0.00084 -0.00045 2.08434 A8 1.94433 0.00003 0.00000 -0.00415 -0.00403 1.94030 A9 1.91227 -0.00021 0.00000 -0.02262 -0.02262 1.88964 A10 1.93250 0.00005 0.00000 0.00043 -0.00006 1.93245 A11 1.75212 0.00027 0.00000 0.01908 0.01895 1.77107 A12 1.80775 0.00004 0.00000 0.01114 0.01102 1.81876 A13 1.99700 0.00022 0.00000 0.00318 0.00317 2.00018 A14 2.05707 -0.00017 0.00000 -0.00109 -0.00109 2.05598 A15 1.87681 -0.00005 0.00000 -0.00186 -0.00186 1.87495 A16 1.99782 -0.00003 0.00000 -0.00439 -0.00439 1.99343 A17 1.74637 -0.00002 0.00000 0.00025 0.00026 1.74663 A18 1.73086 0.00004 0.00000 0.00466 0.00466 1.73552 A19 1.96366 0.00001 0.00000 -0.00128 -0.00128 1.96238 A20 1.84437 -0.00007 0.00000 0.00735 0.00734 1.85172 A21 1.94983 0.00001 0.00000 0.00070 0.00069 1.95052 A22 1.91199 0.00003 0.00000 -0.00596 -0.00596 1.90604 A23 1.90871 -0.00001 0.00000 -0.00044 -0.00044 1.90827 A24 1.88245 0.00002 0.00000 -0.00032 -0.00033 1.88212 A25 1.94822 0.00005 0.00000 0.00018 0.00018 1.94840 A26 1.96363 -0.00005 0.00000 -0.00035 -0.00035 1.96329 A27 1.87376 -0.00009 0.00000 -0.00058 -0.00058 1.87318 A28 1.90240 0.00000 0.00000 -0.00108 -0.00108 1.90132 A29 1.88808 0.00003 0.00000 0.00033 0.00033 1.88840 A30 1.88508 0.00006 0.00000 0.00161 0.00161 1.88669 A31 1.87858 0.00006 0.00000 0.00200 0.00200 1.88057 A32 1.96155 0.00005 0.00000 0.00532 0.00532 1.96687 A33 1.98642 -0.00019 0.00000 -0.00456 -0.00456 1.98185 A34 1.98025 0.00009 0.00000 0.00058 0.00056 1.98081 A35 1.85834 0.00010 0.00000 0.00099 0.00099 1.85933 A36 1.80996 -0.00001 0.00000 0.00001 0.00001 1.80996 A37 1.85360 -0.00002 0.00000 -0.00223 -0.00224 1.85137 A38 1.88767 0.00002 0.00000 -0.00375 -0.00375 1.88392 A39 1.99218 -0.00007 0.00000 -0.00054 -0.00054 1.99164 A40 1.88661 0.00005 0.00000 0.00289 0.00290 1.88950 A41 1.91882 0.00003 0.00000 0.00288 0.00288 1.92170 A42 1.85175 -0.00002 0.00000 -0.00016 -0.00016 1.85159 A43 1.92115 -0.00000 0.00000 -0.00133 -0.00133 1.91982 A44 1.93987 0.00000 0.00000 -0.00000 -0.00000 1.93986 A45 1.93993 -0.00001 0.00000 -0.00037 -0.00037 1.93956 A46 1.95717 0.00001 0.00000 0.00089 0.00089 1.95806 A47 1.87155 -0.00000 0.00000 -0.00014 -0.00014 1.87141 A48 1.87556 -0.00000 0.00000 0.00016 0.00016 1.87572 A49 1.87585 -0.00001 0.00000 -0.00058 -0.00058 1.87527 A50 3.05634 0.00065 0.00000 0.07818 0.07804 3.13438 A51 3.19116 -0.00022 0.00000 -0.01914 -0.01902 3.17214 D1 1.08545 -0.00005 0.00000 0.07021 0.07012 1.15558 D2 -1.20320 -0.00002 0.00000 0.07494 0.07503 -1.12816 D3 3.09018 0.00004 0.00000 0.07706 0.07705 -3.11596 D4 -1.02999 -0.00006 0.00000 0.06909 0.06901 -0.96099 D5 2.96454 -0.00003 0.00000 0.07382 0.07392 3.03846 D6 0.97473 0.00003 0.00000 0.07594 0.07593 1.05067 D7 -3.10734 -0.00005 0.00000 0.07252 0.07243 -3.03491 D8 0.88719 -0.00002 0.00000 0.07725 0.07734 0.96454 D9 -1.10262 0.00004 0.00000 0.07937 0.07936 -1.02326 D10 -3.10414 0.00000 0.00000 0.00166 0.00166 -3.10247 D11 0.75336 -0.00002 0.00000 0.00643 0.00643 0.75979 D12 -1.18150 0.00006 0.00000 0.00245 0.00245 -1.17905 D13 -0.81030 -0.00004 0.00000 -0.00505 -0.00497 -0.81527 D14 3.04719 -0.00006 0.00000 -0.00028 -0.00020 3.04699 D15 1.11234 0.00001 0.00000 -0.00426 -0.00418 1.10816 D16 1.09101 0.00015 0.00000 0.01636 0.01628 1.10729 D17 -1.33469 0.00013 0.00000 0.02113 0.02105 -1.31364 D18 3.01364 0.00020 0.00000 0.01715 0.01707 3.03071 D19 1.72324 -0.00016 0.00000 0.02032 0.02055 1.74380 D20 -2.34135 -0.00030 0.00000 0.01841 0.01742 -2.32393 D21 -0.36110 -0.00004 0.00000 0.04101 0.04177 -0.31933 D22 3.07884 -0.00000 0.00000 -0.03549 -0.03549 3.04335 D23 -1.11860 0.00000 0.00000 -0.03880 -0.03881 -1.15740 D24 0.92409 -0.00001 0.00000 -0.03448 -0.03448 0.88961 D25 -0.75395 -0.00004 0.00000 -0.03885 -0.03885 -0.79279 D26 1.33180 -0.00004 0.00000 -0.04215 -0.04216 1.28964 D27 -2.90870 -0.00005 0.00000 -0.03783 -0.03783 -2.94653 D28 1.07838 -0.00002 0.00000 -0.03475 -0.03475 1.04363 D29 -3.11906 -0.00001 0.00000 -0.03806 -0.03806 3.12606 D30 -1.07637 -0.00002 0.00000 -0.03374 -0.03373 -1.11010 D31 -3.05886 0.00006 0.00000 -0.01523 -0.01522 -3.07408 D32 -0.91363 0.00006 0.00000 -0.01677 -0.01676 -0.93039 D33 1.15796 0.00005 0.00000 -0.01537 -0.01536 1.14259 D34 0.79896 -0.00006 0.00000 -0.01346 -0.01346 0.78549 D35 2.94418 -0.00007 0.00000 -0.01499 -0.01500 2.92918 D36 -1.26742 -0.00007 0.00000 -0.01360 -0.01360 -1.28102 D37 -1.04300 -0.00005 0.00000 -0.01486 -0.01486 -1.05786 D38 1.10222 -0.00005 0.00000 -0.01640 -0.01639 1.08583 D39 -3.10937 -0.00006 0.00000 -0.01500 -0.01500 -3.12437 D40 2.45059 0.00000 0.00000 -0.11262 -0.11261 2.33798 D41 -1.71839 0.00003 0.00000 -0.11065 -0.11066 -1.82904 D42 0.40399 -0.00008 0.00000 -0.11676 -0.11676 0.28723 D43 1.02484 -0.00001 0.00000 -0.02758 -0.02758 0.99726 D44 -3.11675 -0.00000 0.00000 -0.02703 -0.02702 3.13941 D45 -0.97295 -0.00002 0.00000 -0.02696 -0.02695 -0.99990 D46 -3.08751 -0.00000 0.00000 -0.02307 -0.02307 -3.11059 D47 -0.94592 0.00000 0.00000 -0.02251 -0.02251 -0.96844 D48 1.19788 -0.00002 0.00000 -0.02245 -0.02244 1.17544 D49 -1.16641 0.00002 0.00000 -0.02359 -0.02359 -1.19000 D50 0.97518 0.00003 0.00000 -0.02303 -0.02303 0.95215 D51 3.11899 0.00001 0.00000 -0.02296 -0.02297 3.09602 D52 -1.04384 0.00001 0.00000 0.00524 0.00524 -1.03860 D53 1.03928 0.00001 0.00000 0.00482 0.00482 1.04410 D54 3.13951 0.00001 0.00000 0.00443 0.00443 -3.13924 D55 1.08068 0.00001 0.00000 0.00214 0.00214 1.08282 D56 -3.11938 0.00001 0.00000 0.00171 0.00171 -3.11767 D57 -1.01915 0.00001 0.00000 0.00133 0.00132 -1.01782 D58 3.11445 0.00000 0.00000 0.00285 0.00285 3.11731 D59 -1.08561 -0.00000 0.00000 0.00243 0.00243 -1.08318 D60 1.01462 -0.00000 0.00000 0.00204 0.00204 1.01667 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.197863 0.001800 NO RMS Displacement 0.054114 0.001200 NO Predicted change in Energy=-4.228346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232092 0.003397 -0.203776 2 1 0 -0.276738 -0.143663 0.883553 3 1 0 0.820704 -0.042180 -0.504182 4 6 0 -0.896533 1.308756 -0.629644 5 6 0 -0.307712 2.575504 -0.224759 6 6 0 -1.082148 3.796308 -0.660110 7 1 0 -0.664363 4.721318 -0.255601 8 1 0 -1.020428 3.821084 -1.757479 9 1 0 -2.137908 3.725586 -0.385624 10 6 0 1.192075 2.721932 -0.332991 11 1 0 1.532242 3.683047 0.059158 12 1 0 1.727640 1.920980 0.179078 13 1 0 1.449498 2.676379 -1.401947 14 1 0 -1.972003 1.294371 -0.414649 15 1 0 -0.737068 -0.845222 -0.680028 16 1 0 -0.835564 1.389821 -1.839673 17 8 0 -0.802989 1.498601 -3.354275 18 6 0 -2.032477 1.119973 -3.826887 19 1 0 -2.433211 1.823726 -4.603588 20 6 0 -2.042701 -0.290286 -4.463355 21 1 0 -1.683082 -1.005713 -3.708151 22 6 0 -3.411946 -0.727838 -4.993401 23 1 0 -4.161450 -0.741700 -4.190882 24 1 0 -3.776045 -0.038028 -5.766532 25 1 0 -3.383762 -1.731617 -5.435104 26 1 0 -1.301588 -0.306954 -5.276459 27 1 0 -2.831853 1.111007 -3.038256 28 17 0 -0.537093 2.742959 2.033859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098136 0.000000 3 H 1.095765 1.772142 0.000000 4 C 1.525387 2.187106 2.188532 0.000000 5 C 2.573303 2.936526 2.864205 1.454405 0.000000 6 C 3.913695 4.307546 4.287091 2.494654 1.509849 7 H 4.737966 5.011583 4.995811 3.440842 2.175470 8 H 4.196451 4.821550 4.459296 2.756656 2.099682 9 H 4.185677 4.477259 4.792025 2.727934 2.167529 10 C 3.071707 3.442242 2.794197 2.539164 1.510800 11 H 4.089234 4.312279 3.834182 3.465640 2.166263 12 H 2.768439 2.962527 2.267901 2.813385 2.175809 13 H 3.377601 4.019457 2.931198 2.823243 2.117483 14 H 2.176780 2.574333 3.097353 1.096843 2.108844 15 H 1.096345 1.774506 1.761378 2.160460 3.477496 16 H 2.227669 3.174873 2.564642 1.214273 2.071815 17 O 3.533724 4.575277 3.624005 2.732838 3.346475 18 C 4.197031 5.183401 4.531182 3.398289 4.250730 19 H 5.245653 6.215281 5.556501 4.291713 4.925146 20 C 4.637734 5.632899 4.892412 4.309057 5.402651 21 H 3.924834 4.879004 4.178846 3.930983 5.181773 22 C 5.795403 6.686508 6.207942 5.432991 6.579384 23 H 5.647303 6.418608 6.237222 5.248472 6.448664 24 H 6.595876 7.515314 6.987306 6.040946 7.040677 25 H 6.349023 7.218076 6.696695 6.206659 7.427049 26 H 5.193482 6.246818 5.229613 4.936342 5.900511 27 H 4.002479 4.845967 4.592662 3.096124 4.053616 28 Cl 3.550385 3.118265 4.005279 3.046373 2.276403 6 7 8 9 10 6 C 0.000000 7 H 1.092619 0.000000 8 H 1.099383 1.786852 0.000000 9 H 1.093149 1.783178 1.771967 0.000000 10 C 2.536411 2.729450 2.851748 3.478344 0.000000 11 H 2.713892 2.449929 3.136136 3.697248 1.092354 12 H 3.480804 3.708439 3.861674 4.303249 1.091132 13 H 2.865972 3.156627 2.745412 3.873400 1.100457 14 H 2.666793 3.671401 3.015455 2.437042 3.472174 15 H 4.654382 5.583171 4.797458 4.789709 4.070211 16 H 2.691347 3.692894 2.439666 3.044036 2.855859 17 O 3.551889 4.472908 2.826830 3.943902 3.821646 18 C 4.253748 5.253142 3.550027 4.317711 5.017102 19 H 4.611667 5.516326 3.753096 4.636324 5.673400 20 C 5.664591 6.687390 5.026944 5.724001 6.049557 21 H 5.719360 6.764375 5.248066 5.799245 5.792544 22 C 6.683807 7.725883 6.073158 6.533588 7.403874 23 H 6.522420 7.586871 6.050328 6.207363 7.452536 24 H 6.930711 7.918605 6.209563 6.767751 7.862758 25 H 7.658717 8.709922 7.067019 7.538598 8.173367 26 H 6.180258 7.134325 5.431663 6.393831 6.311131 27 H 3.990976 5.047329 3.502309 3.788673 5.109358 28 Cl 2.943484 3.028487 3.971172 3.063015 2.931287 11 12 13 14 15 11 H 0.000000 12 H 1.776919 0.000000 13 H 1.776248 1.774156 0.000000 14 H 4.267318 3.799014 3.819865 0.000000 15 H 5.118729 3.803252 4.207601 2.484622 0.000000 16 H 3.804070 3.305677 2.658635 1.825184 2.519900 17 O 4.677247 4.366586 3.205066 3.170127 3.556607 18 C 5.863268 5.552283 4.519611 3.417227 3.929733 19 H 6.397116 6.340035 5.104209 4.247369 5.039297 20 C 7.001480 6.376312 5.510787 4.348351 4.040569 21 H 6.820220 5.942147 5.356252 4.027532 3.176512 22 C 8.332423 7.757972 6.936921 5.208430 5.076805 23 H 8.370147 7.801782 7.137517 4.816555 4.905426 24 H 8.715674 8.335379 7.329660 5.802802 5.979922 25 H 9.147273 8.425375 7.684867 6.029480 5.513749 26 H 7.240132 6.625919 5.610757 5.162451 4.662145 27 H 5.937566 5.638819 4.843332 2.766999 3.711630 28 Cl 3.010873 3.040539 3.969350 3.186309 4.503356 16 17 18 19 20 16 H 0.000000 17 O 1.518853 0.000000 18 C 2.335474 1.370533 0.000000 19 H 3.221797 2.079450 1.122105 0.000000 20 C 3.341205 2.442756 1.547264 2.154347 0.000000 21 H 3.154058 2.677943 2.157479 3.061083 1.100680 22 C 4.590014 3.801371 2.584202 2.760500 1.532068 23 H 4.597073 4.122877 2.851464 3.120664 2.183372 24 H 5.109345 4.125442 2.853633 2.573280 2.183205 25 H 5.400353 4.628665 3.541737 3.772987 2.195490 26 H 3.861052 2.683918 2.161384 2.504621 1.100302 27 H 2.345103 2.089590 1.122952 1.765545 2.148788 28 Cl 4.113917 5.536345 6.262476 6.963904 7.326747 21 22 23 24 25 21 H 0.000000 22 C 2.172108 0.000000 23 H 2.538708 1.098173 0.000000 24 H 3.090929 1.098243 1.768153 0.000000 25 H 2.530141 1.097026 1.769978 1.769738 0.000000 26 H 1.758805 2.170456 3.089708 2.536816 2.527901 27 H 2.499787 2.745988 2.555170 3.107293 3.758988 28 Cl 6.952446 8.348269 8.001638 8.892176 9.160281 26 27 28 26 H 0.000000 27 H 3.059719 0.000000 28 Cl 7.957837 5.801340 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.561686 1.904745 0.626082 2 1 0 1.396775 2.527493 0.278640 3 1 0 0.654816 1.796780 1.712531 4 6 0 0.522553 0.556046 -0.085456 5 6 0 1.597907 -0.398514 0.132996 6 6 0 1.477252 -1.674704 -0.664767 7 1 0 2.349613 -2.322443 -0.549723 8 1 0 0.588302 -2.193099 -0.277887 9 1 0 1.312516 -1.474650 -1.726753 10 6 0 2.087573 -0.596508 1.548462 11 1 0 2.937865 -1.281083 1.588426 12 1 0 2.366227 0.342696 2.028896 13 1 0 1.260654 -1.041739 2.122030 14 1 0 0.324738 0.679218 -1.157260 15 1 0 -0.368965 2.453010 0.438291 16 1 0 -0.437545 -0.063432 0.325540 17 8 0 -1.651374 -0.844819 0.797734 18 6 0 -2.632340 -0.705287 -0.149154 19 1 0 -3.127180 -1.678934 -0.406577 20 6 0 -3.762035 0.265603 0.269403 21 1 0 -3.304361 1.240464 0.496723 22 6 0 -4.864294 0.433492 -0.781346 23 1 0 -4.456147 0.817484 -1.725778 24 1 0 -5.349315 -0.526555 -1.003160 25 1 0 -5.646610 1.129214 -0.453597 26 1 0 -4.194784 -0.095828 1.214264 27 1 0 -2.251050 -0.331320 -1.136974 28 17 0 3.483861 0.474825 -0.795695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9467466 0.3672133 0.3546924 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 627.3365375482 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.67D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999893 -0.014260 0.000989 -0.003135 Ang= -1.68 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13004172. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2070. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1772 828. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2082. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2077 731. Error on total polarization charges = 0.01102 SCF Done: E(RB3LYP) = -851.193410035 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0062 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182154 -0.000104693 0.000263664 2 1 0.000090578 0.000176238 -0.000176621 3 1 -0.000009294 -0.000110432 -0.000203805 4 6 -0.000019232 -0.000210620 -0.000233774 5 6 -0.000158846 0.000013015 0.000503116 6 6 -0.000153762 -0.000306280 0.000011633 7 1 0.000056396 -0.000086826 -0.000130033 8 1 -0.000124993 0.000236057 -0.000328720 9 1 0.000014051 -0.000033506 0.000050429 10 6 0.000070305 0.000170427 -0.000226451 11 1 -0.000040289 0.000066530 0.000052562 12 1 0.000130834 -0.000069712 -0.000075337 13 1 0.000113298 -0.000105140 0.000100568 14 1 -0.000028178 0.000126680 -0.000344378 15 1 -0.000074814 -0.000070071 0.000312041 16 1 0.000315570 -0.000454901 0.000174818 17 8 -0.000173960 0.000852671 0.000135614 18 6 0.000501076 -0.000448770 0.000041923 19 1 -0.000040833 -0.000087994 0.000017395 20 6 -0.000255264 0.000117464 -0.000010030 21 1 -0.000239635 0.000045197 -0.000130148 22 6 0.000059487 -0.000027478 -0.000095385 23 1 0.000017027 -0.000029206 0.000008244 24 1 0.000004731 -0.000005178 0.000024683 25 1 0.000031873 -0.000016755 -0.000013131 26 1 0.000080780 0.000039171 0.000079998 27 1 0.000083390 0.000184967 0.000057392 28 17 -0.000068143 0.000139145 0.000133737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852671 RMS 0.000194970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001766463 RMS 0.000245013 Search for a saddle point. Step number 6 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02191 0.00083 0.00190 0.00243 0.00275 Eigenvalues --- 0.00310 0.00353 0.00551 0.00889 0.01602 Eigenvalues --- 0.02408 0.02695 0.03307 0.03845 0.03966 Eigenvalues --- 0.04280 0.04370 0.04552 0.04670 0.04684 Eigenvalues --- 0.04693 0.04773 0.04820 0.05012 0.05159 Eigenvalues --- 0.05353 0.05469 0.05983 0.06349 0.06442 Eigenvalues --- 0.06819 0.08840 0.09809 0.10292 0.10966 Eigenvalues --- 0.12172 0.12306 0.12542 0.12784 0.13112 Eigenvalues --- 0.13163 0.13931 0.14266 0.14465 0.14779 Eigenvalues --- 0.15216 0.15598 0.15975 0.17188 0.17509 Eigenvalues --- 0.18469 0.18929 0.20442 0.23568 0.25394 Eigenvalues --- 0.26493 0.27080 0.29555 0.29840 0.30162 Eigenvalues --- 0.31336 0.31992 0.32943 0.33113 0.33158 Eigenvalues --- 0.33200 0.33245 0.33343 0.33506 0.33569 Eigenvalues --- 0.34307 0.34453 0.34529 0.34750 0.35059 Eigenvalues --- 0.35377 0.37730 0.41875 Eigenvectors required to have negative eigenvalues: R17 R10 R7 D13 R5 1 -0.63281 0.58882 0.26184 0.12862 -0.12420 A50 D11 D34 D35 D16 1 0.10414 -0.09937 -0.07868 -0.07830 0.07740 RFO step: Lambda0=1.353484040D-06 Lambda=-2.59680230D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04257530 RMS(Int)= 0.00117155 Iteration 2 RMS(Cart)= 0.00204057 RMS(Int)= 0.00006740 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00006738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07518 -0.00021 0.00000 -0.00021 -0.00021 2.07497 R2 2.07070 0.00007 0.00000 0.00058 0.00058 2.07127 R3 2.88256 0.00009 0.00000 0.00005 0.00005 2.88261 R4 2.07179 -0.00005 0.00000 -0.00023 -0.00023 2.07156 R5 2.74843 -0.00001 0.00000 -0.00188 -0.00188 2.74655 R6 2.07273 -0.00005 0.00000 -0.00024 -0.00024 2.07250 R7 2.29464 -0.00033 0.00000 0.00331 0.00331 2.29795 R8 2.85320 0.00005 0.00000 -0.00171 -0.00171 2.85149 R9 2.85500 0.00032 0.00000 -0.00067 -0.00067 2.85432 R10 4.30178 0.00015 0.00000 0.02406 0.02406 4.32583 R11 2.06475 -0.00010 0.00000 0.00003 0.00003 2.06478 R12 2.07753 0.00032 0.00000 0.00097 0.00097 2.07850 R13 2.06575 0.00000 0.00000 0.00004 0.00004 2.06579 R14 2.06425 0.00007 0.00000 -0.00008 -0.00008 2.06417 R15 2.06194 0.00008 0.00000 0.00045 0.00045 2.06239 R16 2.07956 -0.00006 0.00000 -0.00007 -0.00007 2.07949 R17 2.87022 -0.00013 0.00000 0.00022 0.00022 2.87044 R18 2.58993 -0.00007 0.00000 0.00098 0.00098 2.59092 R19 2.12047 -0.00005 0.00000 -0.00120 -0.00120 2.11927 R20 2.92391 -0.00008 0.00000 -0.00108 -0.00108 2.92282 R21 2.12207 -0.00001 0.00000 -0.00027 -0.00027 2.12180 R22 2.07998 -0.00020 0.00000 -0.00024 -0.00024 2.07975 R23 2.89519 -0.00002 0.00000 -0.00015 -0.00015 2.89504 R24 2.07927 -0.00001 0.00000 -0.00017 -0.00017 2.07910 R25 2.07525 0.00001 0.00000 0.00003 0.00003 2.07528 R26 2.07538 -0.00002 0.00000 -0.00012 -0.00012 2.07526 R27 2.07308 0.00002 0.00000 -0.00003 -0.00003 2.07304 A1 1.88068 0.00006 0.00000 0.00081 0.00081 1.88148 A2 1.95339 -0.00016 0.00000 -0.00260 -0.00260 1.95080 A3 1.88361 -0.00007 0.00000 -0.00140 -0.00140 1.88221 A4 1.95796 0.00002 0.00000 -0.00005 -0.00006 1.95790 A5 1.86633 -0.00007 0.00000 0.00084 0.00084 1.86717 A6 1.91823 0.00022 0.00000 0.00247 0.00247 1.92069 A7 2.08434 0.00044 0.00000 -0.00096 -0.00073 2.08361 A8 1.94030 -0.00019 0.00000 0.00382 0.00386 1.94416 A9 1.88964 0.00063 0.00000 0.01683 0.01680 1.90645 A10 1.93245 -0.00008 0.00000 0.00071 0.00046 1.93291 A11 1.77107 -0.00087 0.00000 -0.01509 -0.01513 1.75594 A12 1.81876 0.00000 0.00000 -0.00719 -0.00726 1.81151 A13 2.00018 -0.00055 0.00000 -0.00225 -0.00225 1.99792 A14 2.05598 0.00027 0.00000 0.00008 0.00008 2.05607 A15 1.87495 0.00020 0.00000 0.00131 0.00130 1.87625 A16 1.99343 0.00019 0.00000 0.00426 0.00426 1.99769 A17 1.74663 0.00002 0.00000 -0.00020 -0.00019 1.74643 A18 1.73552 -0.00008 0.00000 -0.00385 -0.00385 1.73167 A19 1.96238 -0.00009 0.00000 0.00119 0.00119 1.96357 A20 1.85172 0.00042 0.00000 -0.00549 -0.00550 1.84622 A21 1.95052 -0.00013 0.00000 -0.00073 -0.00073 1.94979 A22 1.90604 -0.00017 0.00000 0.00485 0.00486 1.91089 A23 1.90827 0.00008 0.00000 0.00025 0.00025 1.90852 A24 1.88212 -0.00011 0.00000 -0.00008 -0.00009 1.88203 A25 1.94840 -0.00012 0.00000 0.00011 0.00011 1.94851 A26 1.96329 0.00016 0.00000 -0.00030 -0.00030 1.96298 A27 1.87318 0.00015 0.00000 0.00047 0.00047 1.87365 A28 1.90132 -0.00000 0.00000 0.00098 0.00098 1.90230 A29 1.88840 0.00000 0.00000 -0.00012 -0.00012 1.88828 A30 1.88669 -0.00019 0.00000 -0.00119 -0.00119 1.88550 A31 1.88057 -0.00017 0.00000 -0.00190 -0.00190 1.87867 A32 1.96687 -0.00018 0.00000 -0.00377 -0.00377 1.96311 A33 1.98185 0.00068 0.00000 0.00322 0.00322 1.98508 A34 1.98081 -0.00031 0.00000 -0.00057 -0.00058 1.98024 A35 1.85933 -0.00029 0.00000 -0.00045 -0.00044 1.85889 A36 1.80996 0.00001 0.00000 0.00001 0.00001 1.80997 A37 1.85137 0.00004 0.00000 0.00152 0.00152 1.85289 A38 1.88392 0.00004 0.00000 0.00275 0.00275 1.88668 A39 1.99164 0.00022 0.00000 0.00043 0.00043 1.99207 A40 1.88950 -0.00016 0.00000 -0.00216 -0.00215 1.88735 A41 1.92170 -0.00018 0.00000 -0.00223 -0.00223 1.91946 A42 1.85159 0.00006 0.00000 0.00008 0.00009 1.85168 A43 1.91982 0.00001 0.00000 0.00112 0.00112 1.92094 A44 1.93986 -0.00002 0.00000 -0.00003 -0.00003 1.93983 A45 1.93956 0.00003 0.00000 0.00034 0.00034 1.93990 A46 1.95806 -0.00003 0.00000 -0.00071 -0.00071 1.95735 A47 1.87141 0.00000 0.00000 0.00012 0.00012 1.87152 A48 1.87572 0.00001 0.00000 -0.00015 -0.00015 1.87558 A49 1.87527 0.00001 0.00000 0.00047 0.00047 1.87574 A50 3.13438 -0.00177 0.00000 -0.05687 -0.05692 3.07746 A51 3.17214 0.00012 0.00000 0.01277 0.01284 3.18497 D1 1.15558 0.00002 0.00000 -0.07443 -0.07447 1.08111 D2 -1.12816 -0.00009 0.00000 -0.07868 -0.07863 -1.20679 D3 -3.11596 -0.00035 0.00000 -0.08169 -0.08169 3.08553 D4 -0.96099 0.00005 0.00000 -0.07356 -0.07361 -1.03459 D5 3.03846 -0.00006 0.00000 -0.07781 -0.07776 2.96070 D6 1.05067 -0.00033 0.00000 -0.08082 -0.08083 0.96984 D7 -3.03491 -0.00002 0.00000 -0.07622 -0.07626 -3.11117 D8 0.96454 -0.00013 0.00000 -0.08047 -0.08042 0.88412 D9 -1.02326 -0.00040 0.00000 -0.08348 -0.08349 -1.10675 D10 -3.10247 0.00016 0.00000 -0.00234 -0.00234 -3.10481 D11 0.75979 0.00020 0.00000 -0.00681 -0.00680 0.75299 D12 -1.17905 0.00002 0.00000 -0.00292 -0.00292 -1.18196 D13 -0.81527 0.00021 0.00000 0.00326 0.00330 -0.81197 D14 3.04699 0.00026 0.00000 -0.00120 -0.00116 3.04583 D15 1.10816 0.00008 0.00000 0.00268 0.00272 1.11088 D16 1.10729 -0.00023 0.00000 -0.01179 -0.01184 1.09545 D17 -1.31364 -0.00018 0.00000 -0.01625 -0.01630 -1.32994 D18 3.03071 -0.00036 0.00000 -0.01237 -0.01242 3.01830 D19 1.74380 0.00017 0.00000 -0.04132 -0.04115 1.70264 D20 -2.32393 0.00051 0.00000 -0.04019 -0.04074 -2.36467 D21 -0.31933 -0.00024 0.00000 -0.05902 -0.05864 -0.37797 D22 3.04335 0.00002 0.00000 0.02808 0.02808 3.07144 D23 -1.15740 0.00002 0.00000 0.03118 0.03118 -1.12623 D24 0.88961 0.00008 0.00000 0.02741 0.02742 0.91703 D25 -0.79279 0.00002 0.00000 0.03076 0.03076 -0.76204 D26 1.28964 0.00003 0.00000 0.03385 0.03385 1.32349 D27 -2.94653 0.00008 0.00000 0.03009 0.03009 -2.91644 D28 1.04363 -0.00000 0.00000 0.02758 0.02758 1.07121 D29 3.12606 0.00000 0.00000 0.03068 0.03067 -3.12645 D30 -1.11010 0.00006 0.00000 0.02691 0.02691 -1.08319 D31 -3.07408 -0.00021 0.00000 0.00855 0.00855 -3.06553 D32 -0.93039 -0.00020 0.00000 0.00968 0.00969 -0.92071 D33 1.14259 -0.00024 0.00000 0.00835 0.00835 1.15094 D34 0.78549 0.00013 0.00000 0.00668 0.00668 0.79217 D35 2.92918 0.00015 0.00000 0.00782 0.00781 2.93700 D36 -1.28102 0.00010 0.00000 0.00648 0.00648 -1.27454 D37 -1.05786 0.00009 0.00000 0.00761 0.00761 -1.05024 D38 1.08583 0.00011 0.00000 0.00875 0.00875 1.09458 D39 -3.12437 0.00006 0.00000 0.00741 0.00741 -3.11696 D40 2.33798 -0.00009 0.00000 0.08047 0.08047 2.41845 D41 -1.82904 -0.00010 0.00000 0.07943 0.07943 -1.74961 D42 0.28723 0.00024 0.00000 0.08352 0.08352 0.37075 D43 0.99726 0.00009 0.00000 0.02249 0.02249 1.01975 D44 3.13941 0.00004 0.00000 0.02195 0.02195 -3.12182 D45 -0.99990 0.00009 0.00000 0.02208 0.02208 -0.97782 D46 -3.11059 0.00010 0.00000 0.01949 0.01949 -3.09109 D47 -0.96844 0.00005 0.00000 0.01895 0.01895 -0.94948 D48 1.17544 0.00010 0.00000 0.01908 0.01908 1.19452 D49 -1.19000 0.00001 0.00000 0.01996 0.01996 -1.17004 D50 0.95215 -0.00004 0.00000 0.01942 0.01942 0.97157 D51 3.09602 0.00000 0.00000 0.01955 0.01955 3.11557 D52 -1.03860 -0.00006 0.00000 -0.00281 -0.00280 -1.04141 D53 1.04410 -0.00005 0.00000 -0.00246 -0.00246 1.04164 D54 -3.13924 -0.00004 0.00000 -0.00211 -0.00211 -3.14135 D55 1.08282 0.00001 0.00000 -0.00059 -0.00059 1.08223 D56 -3.11767 0.00002 0.00000 -0.00024 -0.00024 -3.11791 D57 -1.01782 0.00003 0.00000 0.00011 0.00011 -1.01771 D58 3.11731 -0.00002 0.00000 -0.00114 -0.00114 3.11616 D59 -1.08318 -0.00001 0.00000 -0.00079 -0.00079 -1.08397 D60 1.01667 -0.00000 0.00000 -0.00045 -0.00045 1.01622 Item Value Threshold Converged? Maximum Force 0.001766 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.173713 0.001800 NO RMS Displacement 0.043229 0.001200 NO Predicted change in Energy=-1.421059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231351 -0.010274 -0.187962 2 1 0 -0.206044 -0.106559 0.905542 3 1 0 0.798104 -0.091405 -0.555399 4 6 0 -0.898447 1.289651 -0.626213 5 6 0 -0.308533 2.560001 -0.238126 6 6 0 -1.085018 3.773143 -0.687869 7 1 0 -0.652282 4.706622 -0.320167 8 1 0 -1.049668 3.760303 -1.787123 9 1 0 -2.134157 3.716622 -0.385990 10 6 0 1.191353 2.702351 -0.345450 11 1 0 1.533408 3.664722 0.041829 12 1 0 1.724318 1.902017 0.170789 13 1 0 1.450361 2.650264 -1.413683 14 1 0 -1.974034 1.279246 -0.412212 15 1 0 -0.782722 -0.869097 -0.588103 16 1 0 -0.844777 1.378747 -1.837778 17 8 0 -0.848046 1.581260 -3.343185 18 6 0 -2.063918 1.159983 -3.816439 19 1 0 -2.479060 1.844744 -4.601586 20 6 0 -2.033095 -0.255359 -4.439422 21 1 0 -1.677909 -0.959233 -3.671553 22 6 0 -3.381175 -0.724365 -4.995937 23 1 0 -4.147580 -0.748286 -4.209762 24 1 0 -3.742380 -0.047728 -5.781871 25 1 0 -3.322324 -1.730545 -5.429024 26 1 0 -1.273158 -0.262905 -5.234975 27 1 0 -2.866138 1.138412 -3.031149 28 17 0 -0.534326 2.759220 2.031116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098026 0.000000 3 H 1.096070 1.772820 0.000000 4 C 1.525413 2.185199 2.188748 0.000000 5 C 2.571923 2.903278 2.890547 1.453409 0.000000 6 C 3.910614 4.285282 4.300981 2.491254 1.508944 7 H 4.737486 4.986803 5.017970 3.439470 2.175518 8 H 4.176626 4.786936 4.446016 2.733990 2.095089 9 H 4.189229 4.472402 4.809150 2.734022 2.166227 10 C 3.067120 3.377524 2.829098 2.538073 1.510444 11 H 4.083231 4.241963 3.873738 3.464269 2.165994 12 H 2.758659 2.881065 2.314941 2.808754 2.175462 13 H 3.377723 3.965168 2.945988 2.826354 2.117496 14 H 2.179472 2.604365 3.095794 1.096719 2.108206 15 H 1.096221 1.773413 1.762069 2.162183 3.479375 16 H 2.242223 3.184324 2.550471 1.216022 2.059565 17 O 3.587300 4.616554 3.644087 2.733041 3.300060 18 C 4.230089 5.230003 4.515698 3.398924 4.224423 19 H 5.288986 6.269182 5.555188 4.313938 4.925705 20 C 4.623988 5.650566 4.809180 4.267910 5.343338 21 H 3.889532 4.882953 4.073596 3.865118 5.103785 22 C 5.792059 6.729829 6.130693 5.414305 6.547133 23 H 5.661837 6.489519 6.184307 5.248989 6.438706 24 H 6.604585 7.565092 6.923432 6.037992 7.023152 25 H 6.323147 7.243981 6.589153 6.169584 7.378153 26 H 5.159606 6.234511 5.120349 4.877657 5.819605 27 H 4.042932 4.911577 4.590039 3.111013 4.045150 28 Cl 3.561769 3.096348 4.073265 3.058367 2.289133 6 7 8 9 10 6 C 0.000000 7 H 1.092634 0.000000 8 H 1.099897 1.790362 0.000000 9 H 1.093169 1.783364 1.772342 0.000000 10 C 2.538841 2.723368 2.867030 3.476982 0.000000 11 H 2.720362 2.448232 3.166462 3.692798 1.092311 12 H 3.482926 3.708783 3.870613 4.300072 1.091370 13 H 2.866324 3.137753 2.760759 3.878407 1.100418 14 H 2.661928 3.674562 2.983366 2.442770 3.471219 15 H 4.653142 5.583677 4.789598 4.784981 4.087920 16 H 2.667047 3.662643 2.390890 3.039054 2.850403 17 O 3.451262 4.352568 2.685183 3.867667 3.795050 18 C 4.192231 5.176416 3.450867 4.278938 5.002345 19 H 4.580312 5.464249 3.692388 4.625379 5.685254 20 C 5.585860 6.595163 4.911961 5.676016 5.992139 21 H 5.625769 6.662253 5.120525 5.732949 5.718638 22 C 6.637723 7.668462 5.987041 6.521428 7.367321 23 H 6.498179 7.556592 5.982776 6.213735 7.439356 24 H 6.899962 7.872913 6.140831 6.772905 7.839600 25 H 7.600965 8.640988 6.969779 7.517683 8.115822 26 H 6.082866 7.016910 5.303191 6.331714 6.226878 27 H 3.950336 4.998271 3.423664 3.765611 5.110980 28 Cl 2.953673 3.055294 3.980790 3.052619 2.937561 11 12 13 14 15 11 H 0.000000 12 H 1.777697 0.000000 13 H 1.776101 1.773549 0.000000 14 H 4.266005 3.795463 3.822188 0.000000 15 H 5.129989 3.813166 4.249017 2.462832 0.000000 16 H 3.796626 3.302787 2.657870 1.821363 2.572614 17 O 4.633622 4.366686 3.185659 3.154309 3.687682 18 C 5.839580 5.549714 4.510469 3.407502 4.022535 19 H 6.401056 6.359814 5.123665 4.257429 5.133278 20 C 6.940360 6.326648 5.452726 4.310096 4.095457 21 H 6.744088 5.875839 5.283230 3.965070 3.212032 22 C 8.294353 7.723924 6.896696 5.196638 5.118780 23 H 8.356093 7.790540 7.120755 4.822507 4.945026 24 H 8.690897 8.313870 7.302382 5.806991 6.034024 25 H 9.089404 8.367915 7.621875 6.003760 5.534094 26 H 7.151764 6.549354 5.523259 5.111605 4.711839 27 H 5.931394 5.648698 4.851192 2.770292 3.786712 28 Cl 3.008774 3.049112 3.977121 3.198895 4.481817 16 17 18 19 20 16 H 0.000000 17 O 1.518970 0.000000 18 C 2.334365 1.371054 0.000000 19 H 3.244483 2.076826 1.121470 0.000000 20 C 3.294079 2.445251 1.546691 2.153048 0.000000 21 H 3.085934 2.692695 2.158952 3.060897 1.100554 22 C 4.564029 3.803189 2.584018 2.751299 1.531991 23 H 4.589018 4.130941 2.852690 3.108261 2.183293 24 H 5.097725 4.120432 2.852845 2.563298 2.183330 25 H 5.357516 4.630425 3.541069 3.765427 2.194902 26 H 3.797299 2.675918 2.159203 2.509495 1.100212 27 H 2.359618 2.089540 1.122810 1.764938 2.149370 28 Cl 4.119518 5.510818 6.252288 6.972159 7.293961 21 22 23 24 25 21 H 0.000000 22 C 2.170316 0.000000 23 H 2.536424 1.098189 0.000000 24 H 3.089712 1.098179 1.768189 0.000000 25 H 2.527396 1.097008 1.769881 1.769977 0.000000 26 H 1.758689 2.171134 3.090139 2.538199 2.527984 27 H 2.494417 2.756010 2.567265 3.121089 3.766805 28 Cl 6.903268 8.343823 8.019150 8.900187 9.142462 26 27 28 26 H 0.000000 27 H 3.059105 0.000000 28 Cl 7.904125 5.804386 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.576073 1.940238 0.591958 2 1 0 1.464054 2.510162 0.288087 3 1 0 0.590917 1.854071 1.684535 4 6 0 0.516418 0.578234 -0.092346 5 6 0 1.575556 -0.387593 0.148080 6 6 0 1.432182 -1.677213 -0.622139 7 1 0 2.279575 -2.350436 -0.471986 8 1 0 0.515066 -2.151594 -0.243148 9 1 0 1.298173 -1.496632 -1.691928 10 6 0 2.065297 -0.557596 1.566774 11 1 0 2.909670 -1.248387 1.621410 12 1 0 2.351616 0.390327 2.025633 13 1 0 1.235601 -0.982295 2.151714 14 1 0 0.318524 0.678506 -1.166393 15 1 0 -0.308746 2.531750 0.329454 16 1 0 -0.446375 -0.037173 0.323606 17 8 0 -1.628797 -0.884420 0.761007 18 6 0 -2.623917 -0.719960 -0.167691 19 1 0 -3.143418 -1.682711 -0.414520 20 6 0 -3.725256 0.274183 0.269328 21 1 0 -3.249042 1.246234 0.468216 22 6 0 -4.856111 0.444189 -0.750113 23 1 0 -4.471291 0.810620 -1.711186 24 1 0 -5.360923 -0.511438 -0.944891 25 1 0 -5.618002 1.155392 -0.407858 26 1 0 -4.133287 -0.068193 1.232009 27 1 0 -2.251299 -0.356149 -1.162427 28 17 0 3.487536 0.436260 -0.803617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9431922 0.3703426 0.3566884 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 627.9923816709 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.65D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999968 0.007771 -0.000170 0.001707 Ang= 0.91 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12904428. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 345. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2031 1096. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 345. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-15 for 1478 534. Error on total polarization charges = 0.01099 SCF Done: E(RB3LYP) = -851.193642370 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030894 -0.000008914 0.000046714 2 1 -0.000004325 0.000041846 -0.000028309 3 1 -0.000004007 -0.000009347 -0.000011020 4 6 -0.000010775 -0.000018319 -0.000062874 5 6 -0.000048170 0.000003093 0.000135600 6 6 -0.000040315 -0.000081882 -0.000033841 7 1 0.000005699 -0.000010885 -0.000046079 8 1 -0.000035275 -0.000122749 -0.000093834 9 1 0.000005713 -0.000014377 -0.000013476 10 6 -0.000000215 0.000029699 -0.000045934 11 1 -0.000003666 -0.000007497 0.000019656 12 1 0.000018931 -0.000016953 -0.000011487 13 1 -0.000010699 -0.000026887 -0.000016186 14 1 0.000002380 0.000033947 -0.000040524 15 1 -0.000015889 -0.000003833 0.000015591 16 1 0.000074103 -0.000129670 0.000026354 17 8 0.000008777 0.000253031 0.000156613 18 6 0.000051299 0.000047283 0.000002040 19 1 0.000027264 -0.000019444 0.000013888 20 6 0.000002199 -0.000023372 0.000017383 21 1 -0.000034433 0.000035399 -0.000034905 22 6 0.000016570 -0.000005763 -0.000021963 23 1 0.000006618 -0.000005031 -0.000006586 24 1 0.000005222 -0.000000937 -0.000001764 25 1 0.000010190 -0.000002429 -0.000007202 26 1 0.000023110 0.000007284 0.000001940 27 1 0.000024484 0.000019127 0.000005788 28 17 -0.000043896 0.000037581 0.000034415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253031 RMS 0.000049592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000864785 RMS 0.000126683 Search for a saddle point. Step number 7 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02197 -0.00176 0.00125 0.00193 0.00274 Eigenvalues --- 0.00316 0.00364 0.00547 0.00932 0.01607 Eigenvalues --- 0.02410 0.02728 0.03309 0.03947 0.04225 Eigenvalues --- 0.04304 0.04373 0.04603 0.04670 0.04688 Eigenvalues --- 0.04696 0.04791 0.04844 0.05013 0.05198 Eigenvalues --- 0.05360 0.05517 0.05993 0.06350 0.06469 Eigenvalues --- 0.06821 0.08848 0.09847 0.10294 0.10966 Eigenvalues --- 0.12172 0.12306 0.12543 0.12784 0.13115 Eigenvalues --- 0.13170 0.13942 0.14270 0.14466 0.14784 Eigenvalues --- 0.15217 0.15599 0.15975 0.17191 0.17509 Eigenvalues --- 0.18490 0.18945 0.20502 0.23572 0.25395 Eigenvalues --- 0.26493 0.27081 0.29557 0.29841 0.30169 Eigenvalues --- 0.31336 0.31993 0.32943 0.33113 0.33158 Eigenvalues --- 0.33200 0.33245 0.33344 0.33506 0.33570 Eigenvalues --- 0.34307 0.34453 0.34529 0.34751 0.35059 Eigenvalues --- 0.35377 0.37739 0.41877 Eigenvectors required to have negative eigenvalues: R17 R10 R7 D13 R5 1 0.63078 -0.58866 -0.26132 -0.13042 0.12392 A50 D11 D16 D34 D35 1 -0.10414 0.09724 -0.07960 0.07617 0.07565 RFO step: Lambda0=3.199960807D-07 Lambda=-1.77181291D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17607841 RMS(Int)= 0.02912895 Iteration 2 RMS(Cart)= 0.10568998 RMS(Int)= 0.00529425 Iteration 3 RMS(Cart)= 0.00720962 RMS(Int)= 0.00015914 Iteration 4 RMS(Cart)= 0.00002862 RMS(Int)= 0.00015836 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07497 -0.00004 0.00000 0.00015 0.00015 2.07511 R2 2.07127 0.00001 0.00000 0.00090 0.00090 2.07218 R3 2.88261 -0.00002 0.00000 -0.00188 -0.00188 2.88073 R4 2.07156 0.00000 0.00000 -0.00018 -0.00018 2.07138 R5 2.74655 -0.00025 0.00000 -0.00744 -0.00744 2.73910 R6 2.07250 -0.00002 0.00000 -0.00162 -0.00162 2.07088 R7 2.29795 -0.00020 0.00000 0.01503 0.01503 2.31298 R8 2.85149 -0.00011 0.00000 -0.00479 -0.00479 2.84670 R9 2.85432 0.00003 0.00000 -0.00088 -0.00088 2.85345 R10 4.32583 0.00004 0.00000 0.02785 0.02785 4.35368 R11 2.06478 -0.00002 0.00000 -0.00043 -0.00043 2.06435 R12 2.07850 0.00009 0.00000 0.00208 0.00208 2.08059 R13 2.06579 -0.00001 0.00000 0.00027 0.00027 2.06606 R14 2.06417 -0.00000 0.00000 0.00037 0.00037 2.06454 R15 2.06239 0.00001 0.00000 0.00052 0.00052 2.06291 R16 2.07949 0.00003 0.00000 -0.00103 -0.00103 2.07845 R17 2.87044 -0.00015 0.00000 -0.04763 -0.04763 2.82281 R18 2.59092 -0.00005 0.00000 0.00429 0.00429 2.59521 R19 2.11927 -0.00003 0.00000 -0.00095 -0.00095 2.11832 R20 2.92282 -0.00000 0.00000 -0.00219 -0.00219 2.92063 R21 2.12180 -0.00001 0.00000 -0.00252 -0.00252 2.11929 R22 2.07975 -0.00006 0.00000 -0.00167 -0.00167 2.07807 R23 2.89504 0.00001 0.00000 0.00055 0.00055 2.89559 R24 2.07910 0.00000 0.00000 0.00036 0.00036 2.07946 R25 2.07528 0.00001 0.00000 0.00008 0.00008 2.07535 R26 2.07526 -0.00000 0.00000 -0.00019 -0.00019 2.07507 R27 2.07304 0.00000 0.00000 -0.00007 -0.00007 2.07297 A1 1.88148 0.00002 0.00000 -0.00114 -0.00115 1.88034 A2 1.95080 -0.00004 0.00000 -0.00062 -0.00062 1.95018 A3 1.88221 0.00002 0.00000 -0.00076 -0.00076 1.88146 A4 1.95790 0.00001 0.00000 -0.00212 -0.00212 1.95578 A5 1.86717 -0.00000 0.00000 0.00097 0.00098 1.86814 A6 1.92069 0.00001 0.00000 0.00369 0.00369 1.92438 A7 2.08361 0.00030 0.00000 0.00536 0.00597 2.08958 A8 1.94416 -0.00014 0.00000 0.01018 0.00992 1.95408 A9 1.90645 0.00035 0.00000 0.02601 0.02577 1.93222 A10 1.93291 -0.00002 0.00000 0.00309 0.00250 1.93541 A11 1.75594 -0.00059 0.00000 -0.05194 -0.05195 1.70399 A12 1.81151 0.00005 0.00000 0.00204 0.00169 1.81320 A13 1.99792 -0.00037 0.00000 -0.01378 -0.01379 1.98414 A14 2.05607 0.00009 0.00000 -0.00527 -0.00532 2.05075 A15 1.87625 0.00013 0.00000 0.01283 0.01289 1.88915 A16 1.99769 0.00018 0.00000 0.00638 0.00626 2.00395 A17 1.74643 0.00007 0.00000 0.00820 0.00824 1.75467 A18 1.73167 -0.00004 0.00000 -0.00199 -0.00201 1.72966 A19 1.96357 0.00005 0.00000 0.00643 0.00643 1.97001 A20 1.84622 -0.00013 0.00000 -0.01741 -0.01744 1.82878 A21 1.94979 -0.00001 0.00000 -0.00066 -0.00071 1.94908 A22 1.91089 0.00006 0.00000 0.01323 0.01327 1.92416 A23 1.90852 0.00001 0.00000 0.00286 0.00284 1.91136 A24 1.88203 0.00002 0.00000 -0.00509 -0.00518 1.87684 A25 1.94851 0.00001 0.00000 0.00190 0.00190 1.95041 A26 1.96298 0.00004 0.00000 -0.00219 -0.00219 1.96079 A27 1.87365 -0.00004 0.00000 -0.00262 -0.00262 1.87102 A28 1.90230 -0.00001 0.00000 0.00027 0.00027 1.90257 A29 1.88828 0.00002 0.00000 0.00247 0.00247 1.89075 A30 1.88550 -0.00002 0.00000 0.00028 0.00028 1.88577 A31 1.87867 -0.00012 0.00000 -0.02440 -0.02440 1.85427 A32 1.96311 -0.00003 0.00000 0.00962 0.00962 1.97273 A33 1.98508 0.00010 0.00000 -0.00515 -0.00519 1.97988 A34 1.98024 -0.00006 0.00000 -0.00957 -0.00961 1.97063 A35 1.85889 -0.00003 0.00000 0.00724 0.00723 1.86612 A36 1.80997 0.00001 0.00000 -0.00018 -0.00016 1.80981 A37 1.85289 -0.00001 0.00000 -0.00114 -0.00119 1.85169 A38 1.88668 0.00000 0.00000 -0.00859 -0.00858 1.87809 A39 1.99207 0.00002 0.00000 -0.00176 -0.00177 1.99030 A40 1.88735 -0.00002 0.00000 0.00772 0.00773 1.89508 A41 1.91946 -0.00002 0.00000 0.00295 0.00292 1.92239 A42 1.85168 0.00001 0.00000 0.00178 0.00180 1.85348 A43 1.92094 0.00001 0.00000 -0.00188 -0.00189 1.91905 A44 1.93983 -0.00001 0.00000 -0.00140 -0.00140 1.93843 A45 1.93990 0.00001 0.00000 0.00203 0.00203 1.94192 A46 1.95735 0.00000 0.00000 -0.00009 -0.00009 1.95726 A47 1.87152 -0.00001 0.00000 -0.00036 -0.00036 1.87116 A48 1.87558 -0.00000 0.00000 0.00007 0.00007 1.87565 A49 1.87574 -0.00000 0.00000 -0.00028 -0.00028 1.87546 A50 3.07746 -0.00086 0.00000 -0.06717 -0.06717 3.01029 A51 3.18497 -0.00005 0.00000 0.00904 0.00926 3.19424 D1 1.08111 0.00013 0.00000 -0.08036 -0.08040 1.00071 D2 -1.20679 0.00000 0.00000 -0.10159 -0.10152 -1.30831 D3 3.08553 -0.00018 0.00000 -0.12494 -0.12497 2.96056 D4 -1.03459 0.00014 0.00000 -0.07692 -0.07696 -1.11155 D5 2.96070 0.00001 0.00000 -0.09815 -0.09808 2.86262 D6 0.96984 -0.00017 0.00000 -0.12150 -0.12153 0.84830 D7 -3.11117 0.00013 0.00000 -0.07925 -0.07929 3.09273 D8 0.88412 0.00000 0.00000 -0.10047 -0.10041 0.78371 D9 -1.10675 -0.00018 0.00000 -0.12383 -0.12386 -1.23060 D10 -3.10481 -0.00001 0.00000 -0.03570 -0.03557 -3.14038 D11 0.75299 0.00005 0.00000 -0.02157 -0.02155 0.73143 D12 -1.18196 -0.00003 0.00000 -0.02502 -0.02495 -1.20692 D13 -0.81197 0.00006 0.00000 -0.01149 -0.01140 -0.82338 D14 3.04583 0.00012 0.00000 0.00264 0.00261 3.04844 D15 1.11088 0.00004 0.00000 -0.00081 -0.00079 1.11009 D16 1.09545 -0.00016 0.00000 -0.03242 -0.03246 1.06299 D17 -1.32994 -0.00011 0.00000 -0.01830 -0.01844 -1.34838 D18 3.01830 -0.00019 0.00000 -0.02174 -0.02184 2.99646 D19 1.70264 0.00011 0.00000 -0.04231 -0.04154 1.66110 D20 -2.36467 0.00024 0.00000 -0.05514 -0.05636 -2.42103 D21 -0.37797 -0.00009 0.00000 -0.07932 -0.07886 -0.45683 D22 3.07144 0.00008 0.00000 -0.02142 -0.02141 3.05003 D23 -1.12623 0.00010 0.00000 -0.01278 -0.01282 -1.13905 D24 0.91703 0.00003 0.00000 -0.02951 -0.02949 0.88754 D25 -0.76204 -0.00000 0.00000 -0.03958 -0.03958 -0.80162 D26 1.32349 0.00001 0.00000 -0.03094 -0.03099 1.29250 D27 -2.91644 -0.00005 0.00000 -0.04766 -0.04766 -2.96410 D28 1.07121 0.00004 0.00000 -0.03565 -0.03561 1.03560 D29 -3.12645 0.00006 0.00000 -0.02700 -0.02702 3.12972 D30 -1.08319 -0.00001 0.00000 -0.04373 -0.04369 -1.12688 D31 -3.06553 -0.00015 0.00000 -0.08015 -0.08017 3.13748 D32 -0.92071 -0.00013 0.00000 -0.07999 -0.08002 -1.00073 D33 1.15094 -0.00015 0.00000 -0.08261 -0.08263 1.06831 D34 0.79217 0.00013 0.00000 -0.05804 -0.05801 0.73416 D35 2.93700 0.00015 0.00000 -0.05789 -0.05786 2.87913 D36 -1.27454 0.00013 0.00000 -0.06050 -0.06047 -1.33501 D37 -1.05024 0.00001 0.00000 -0.06821 -0.06821 -1.11846 D38 1.09458 0.00003 0.00000 -0.06806 -0.06806 1.02652 D39 -3.11696 0.00001 0.00000 -0.07068 -0.07067 3.09556 D40 2.41845 -0.00001 0.00000 -0.34333 -0.34336 2.07510 D41 -1.74961 0.00001 0.00000 -0.33025 -0.33028 -2.07989 D42 0.37075 0.00003 0.00000 -0.34326 -0.34321 0.02753 D43 1.01975 -0.00000 0.00000 -0.07755 -0.07756 0.94220 D44 -3.12182 -0.00002 0.00000 -0.08132 -0.08131 3.08006 D45 -0.97782 -0.00001 0.00000 -0.07919 -0.07918 -1.05700 D46 -3.09109 0.00001 0.00000 -0.06334 -0.06335 3.12874 D47 -0.94948 -0.00001 0.00000 -0.06711 -0.06710 -1.01658 D48 1.19452 0.00001 0.00000 -0.06498 -0.06497 1.12955 D49 -1.17004 0.00001 0.00000 -0.06100 -0.06102 -1.23106 D50 0.97157 -0.00001 0.00000 -0.06477 -0.06477 0.90680 D51 3.11557 0.00001 0.00000 -0.06264 -0.06264 3.05293 D52 -1.04141 -0.00000 0.00000 0.02417 0.02417 -1.01724 D53 1.04164 -0.00001 0.00000 0.02412 0.02412 1.06576 D54 -3.14135 0.00000 0.00000 0.02511 0.02512 -3.11623 D55 1.08223 -0.00001 0.00000 0.01396 0.01395 1.09619 D56 -3.11791 -0.00001 0.00000 0.01391 0.01391 -3.10400 D57 -1.01771 -0.00000 0.00000 0.01491 0.01490 -1.00281 D58 3.11616 -0.00000 0.00000 0.01676 0.01676 3.13292 D59 -1.08397 -0.00001 0.00000 0.01671 0.01671 -1.06726 D60 1.01622 0.00000 0.00000 0.01771 0.01771 1.03393 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 1.007569 0.001800 NO RMS Displacement 0.270109 0.001200 NO Predicted change in Energy=-6.228368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304600 0.009279 0.043058 2 1 0 -0.180163 0.050532 1.133307 3 1 0 0.680430 -0.183463 -0.398514 4 6 0 -0.936468 1.285134 -0.501728 5 6 0 -0.300480 2.564080 -0.255192 6 6 0 -1.039925 3.732696 -0.852543 7 1 0 -0.600762 4.695852 -0.582703 8 1 0 -0.978441 3.577416 -1.940801 9 1 0 -2.098128 3.724044 -0.577833 10 6 0 1.202410 2.631866 -0.384678 11 1 0 1.581169 3.636690 -0.183564 12 1 0 1.708086 1.922903 0.273619 13 1 0 1.451548 2.369733 -1.423395 14 1 0 -2.009982 1.334736 -0.287211 15 1 0 -0.935760 -0.856158 -0.189642 16 1 0 -0.879758 1.308360 -1.724169 17 8 0 -0.897840 1.527310 -3.201693 18 6 0 -2.110937 1.059972 -3.644430 19 1 0 -2.737416 1.854548 -4.126864 20 6 0 -1.989819 -0.096970 -4.662016 21 1 0 -1.365390 -0.878156 -4.204735 22 6 0 -3.334754 -0.685844 -5.100496 23 1 0 -3.901288 -1.061327 -4.237849 24 1 0 -3.958668 0.070754 -5.594532 25 1 0 -3.211796 -1.520129 -5.802062 26 1 0 -1.434260 0.265161 -5.540139 27 1 0 -2.760633 0.677160 -2.814332 28 17 0 -0.494973 3.045374 1.989432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098103 0.000000 3 H 1.096548 1.772526 0.000000 4 C 1.524419 2.183937 2.186730 0.000000 5 C 2.572154 2.874078 2.920910 1.449470 0.000000 6 C 3.899568 4.270962 4.301402 2.474739 1.506410 7 H 4.737431 4.969969 5.048078 3.428156 2.177588 8 H 4.137796 4.746188 4.390297 2.706889 2.080327 9 H 4.171538 4.483445 4.798036 2.702504 2.163598 10 C 3.054832 3.298343 2.863342 2.530254 1.509980 11 H 4.094581 4.206776 3.930789 3.459703 2.167078 12 H 2.786758 2.794695 2.438158 2.828707 2.173726 13 H 3.287290 3.818101 2.857238 2.780008 2.114727 14 H 2.185004 2.648639 3.091218 1.095860 2.105875 15 H 1.096127 1.772910 1.763013 2.163915 3.479354 16 H 2.267489 3.199490 2.533196 1.223976 2.017495 17 O 3.631082 4.635532 3.643555 2.711079 3.180188 18 C 4.238440 5.251060 4.458008 3.362536 4.126382 19 H 5.168351 6.120736 5.453049 4.087695 4.629463 20 C 4.998898 6.073087 5.031418 4.508631 5.418039 21 H 4.467277 5.546343 4.376677 4.309995 5.346205 22 C 6.010090 7.025241 6.203445 5.548441 6.576153 23 H 5.692849 6.628146 6.041794 5.315509 6.478499 24 H 6.718513 7.716304 6.970256 6.045252 6.935962 25 H 6.704946 7.730273 6.792233 6.414059 7.478254 26 H 5.702078 6.793652 5.577588 5.164661 5.873768 27 H 3.826596 4.757662 4.291592 3.007548 4.020201 28 Cl 3.611438 3.130676 4.184405 3.082084 2.303869 6 7 8 9 10 6 C 0.000000 7 H 1.092405 0.000000 8 H 1.100999 1.799437 0.000000 9 H 1.093313 1.785088 1.769995 0.000000 10 C 2.541415 2.747851 2.841073 3.481913 0.000000 11 H 2.706822 2.458040 3.105318 3.701393 1.092510 12 H 3.477810 3.708547 3.854673 4.296086 1.091647 13 H 2.896719 3.213965 2.762436 3.892215 1.099871 14 H 2.647795 3.656544 2.971203 2.408531 3.465762 15 H 4.637657 5.575978 4.767070 4.741312 4.095866 16 H 2.581238 3.585511 2.281509 2.938374 2.807370 17 O 3.225278 4.121532 2.408169 3.626427 3.683295 18 C 4.010630 4.987427 3.243829 4.062199 4.906638 19 H 4.138851 5.019897 3.292588 4.061935 5.489116 20 C 5.484589 6.445263 4.682842 5.593963 5.994371 21 H 5.709910 6.691289 5.012709 5.905215 5.788496 22 C 6.544832 7.539749 5.806140 6.436679 7.337029 23 H 6.529192 7.576192 5.944527 6.288631 7.384736 24 H 6.664483 7.601678 5.876069 6.478843 7.767792 25 H 7.537037 8.526290 6.773638 7.485597 8.128488 26 H 5.844044 6.700889 4.912641 6.085152 6.255565 27 H 4.018177 5.078888 3.514364 3.837231 5.042797 28 Cl 2.974258 3.057965 3.995441 3.101863 2.947626 11 12 13 14 15 11 H 0.000000 12 H 1.778255 0.000000 13 H 1.777404 1.773507 0.000000 14 H 4.266860 3.805851 3.787389 0.000000 15 H 5.149820 3.863640 4.198542 2.442025 0.000000 16 H 3.721659 3.326523 2.579140 1.828373 2.653874 17 O 4.438927 4.361782 3.064579 3.125404 3.841199 18 C 5.678796 5.539016 4.397701 3.369957 4.121669 19 H 6.113576 6.255510 5.012142 3.942372 5.108386 20 C 6.837303 6.489598 5.330694 4.603163 4.657203 21 H 6.725761 6.111288 5.120525 4.545260 4.038074 22 C 8.186991 7.817731 6.765080 5.385674 5.468151 23 H 8.280455 7.792564 6.953141 4.992564 5.022393 24 H 8.525507 8.365271 7.207921 5.793332 6.261787 25 H 9.007376 8.542459 7.486690 6.325203 6.092656 26 H 7.010914 6.813386 5.450201 5.391540 5.489415 27 H 5.876309 5.572860 4.747839 2.717025 3.545451 28 Cl 3.062994 3.009556 3.986580 3.225622 4.490502 16 17 18 19 20 16 H 0.000000 17 O 1.493768 0.000000 18 C 2.294538 1.373327 0.000000 19 H 3.085799 2.084961 1.120968 0.000000 20 C 3.440659 2.441976 1.545531 2.157246 0.000000 21 H 3.342140 2.647823 2.150842 3.058789 1.099668 22 C 4.626385 3.800270 2.581807 2.785384 1.532282 23 H 4.589515 4.098215 2.838558 3.141536 2.182572 24 H 5.098144 4.149205 2.862789 2.612935 2.184968 25 H 5.483426 4.626359 3.538952 3.797338 2.195066 26 H 3.994667 2.710922 2.164100 2.494337 1.100402 27 H 2.263749 2.083939 1.121478 1.763384 2.146479 28 Cl 4.117780 5.423523 6.188180 6.622363 7.506708 21 22 23 24 25 21 H 0.000000 22 C 2.172042 0.000000 23 H 2.542721 1.098231 0.000000 24 H 3.091449 1.098080 1.767906 0.000000 25 H 2.524440 1.096971 1.769932 1.769688 0.000000 26 H 1.759324 2.170155 3.088974 2.532467 2.532884 27 H 2.509768 2.722855 2.519887 3.087480 3.736062 28 Cl 7.383727 8.500202 8.200427 8.852235 9.430394 26 27 28 26 H 0.000000 27 H 3.059254 0.000000 28 Cl 8.081231 5.815308 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.716111 2.088429 0.360159 2 1 0 1.690866 2.529151 0.112271 3 1 0 0.603384 2.118737 1.450476 4 6 0 0.579885 0.673424 -0.190348 5 6 0 1.545053 -0.340272 0.186259 6 6 0 1.282476 -1.686719 -0.436161 7 1 0 2.066247 -2.415627 -0.217657 8 1 0 0.325273 -2.014893 -0.002268 9 1 0 1.145099 -1.611500 -1.518197 10 6 0 1.982223 -0.384257 1.630900 11 1 0 2.705135 -1.183352 1.810959 12 1 0 2.409374 0.563419 1.964286 13 1 0 1.086080 -0.585678 2.235939 14 1 0 0.411321 0.669410 -1.273160 15 1 0 -0.061357 2.736107 -0.061209 16 1 0 -0.416217 0.126259 0.264084 17 8 0 -1.569464 -0.711121 0.711474 18 6 0 -2.555448 -0.541000 -0.229228 19 1 0 -2.840537 -1.495513 -0.743231 20 6 0 -3.855384 0.066005 0.345557 21 1 0 -3.586450 0.997480 0.864498 22 6 0 -4.934434 0.340964 -0.707028 23 1 0 -4.564177 1.024743 -1.482571 24 1 0 -5.244394 -0.584256 -1.210687 25 1 0 -5.832542 0.794363 -0.269791 26 1 0 -4.248031 -0.612983 1.117365 27 1 0 -2.244205 0.131246 -1.071206 28 17 0 3.563997 0.188377 -0.789550 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0327429 0.3643080 0.3518642 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 628.3109238826 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.57D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999061 0.042866 0.001741 0.006109 Ang= 4.97 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12867123. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 498. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1362 931. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2058. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2054 553. Error on total polarization charges = 0.01116 SCF Done: E(RB3LYP) = -851.192595532 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0062 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000448407 0.000120216 -0.000115443 2 1 -0.000228352 -0.000285410 0.000196205 3 1 0.000156921 0.000061286 0.000201384 4 6 0.000222989 -0.000248601 0.001066285 5 6 -0.000113968 0.000377116 -0.001054075 6 6 0.000286625 0.001240623 0.000628602 7 1 0.000254755 -0.000011092 0.000022070 8 1 -0.000289141 0.000225485 0.000369880 9 1 -0.000056951 0.000374092 0.000552007 10 6 0.000078517 0.000104758 0.000751916 11 1 0.000061568 -0.000078771 0.000190434 12 1 -0.000073065 -0.000238901 -0.000198904 13 1 0.000059054 0.000346303 -0.000220769 14 1 -0.000190326 -0.000477713 -0.000082681 15 1 0.000126724 0.000097501 -0.000051861 16 1 -0.000453761 -0.000261335 -0.000599644 17 8 -0.000040405 -0.001028074 -0.001458341 18 6 -0.000343010 -0.000496011 0.000031166 19 1 -0.000014313 -0.000156642 -0.000500845 20 6 -0.000195162 0.000295534 -0.000099236 21 1 -0.000073569 -0.000458478 0.000011727 22 6 -0.000016337 0.000124505 -0.000054821 23 1 0.000093399 -0.000067729 -0.000075926 24 1 0.000050199 0.000085773 0.000037258 25 1 0.000087185 0.000114520 -0.000132578 26 1 0.000318624 -0.000132629 0.000144608 27 1 -0.000216372 0.000303106 0.000241308 28 17 0.000059765 0.000070568 0.000200274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458341 RMS 0.000382217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005101677 RMS 0.000925055 Search for a saddle point. Step number 8 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02203 -0.00051 0.00181 0.00212 0.00300 Eigenvalues --- 0.00313 0.00343 0.00616 0.00894 0.01607 Eigenvalues --- 0.02410 0.02740 0.03311 0.03950 0.04268 Eigenvalues --- 0.04373 0.04453 0.04633 0.04670 0.04691 Eigenvalues --- 0.04702 0.04793 0.04874 0.05014 0.05275 Eigenvalues --- 0.05383 0.05592 0.05996 0.06369 0.06517 Eigenvalues --- 0.06822 0.08935 0.09848 0.10293 0.10969 Eigenvalues --- 0.12172 0.12306 0.12542 0.12782 0.13118 Eigenvalues --- 0.13171 0.13962 0.14271 0.14466 0.14795 Eigenvalues --- 0.15218 0.15599 0.15975 0.17194 0.17501 Eigenvalues --- 0.18513 0.18981 0.20710 0.23572 0.25395 Eigenvalues --- 0.26493 0.27082 0.29561 0.29843 0.30179 Eigenvalues --- 0.31336 0.31993 0.32944 0.33113 0.33158 Eigenvalues --- 0.33201 0.33245 0.33346 0.33507 0.33570 Eigenvalues --- 0.34307 0.34453 0.34530 0.34752 0.35059 Eigenvalues --- 0.35378 0.37762 0.41880 Eigenvectors required to have negative eigenvalues: R17 R10 R7 D13 R5 1 0.63165 -0.58896 -0.26198 -0.13202 0.12380 A50 D11 D16 D34 D35 1 -0.10297 0.09580 -0.08130 0.08033 0.07973 RFO step: Lambda0=1.800482553D-05 Lambda=-1.74878508D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14915718 RMS(Int)= 0.01875397 Iteration 2 RMS(Cart)= 0.06850845 RMS(Int)= 0.00216645 Iteration 3 RMS(Cart)= 0.00323327 RMS(Int)= 0.00086544 Iteration 4 RMS(Cart)= 0.00000424 RMS(Int)= 0.00086544 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07511 0.00016 0.00000 -0.00100 -0.00100 2.07412 R2 2.07218 0.00004 0.00000 -0.00050 -0.00050 2.07167 R3 2.88073 0.00028 0.00000 0.00450 0.00450 2.88524 R4 2.07138 -0.00014 0.00000 -0.00079 -0.00079 2.07059 R5 2.73910 0.00248 0.00000 0.01492 0.01493 2.75403 R6 2.07088 0.00015 0.00000 0.00113 0.00113 2.07201 R7 2.31298 0.00234 0.00000 -0.01697 -0.01696 2.29602 R8 2.84670 0.00072 0.00000 0.00703 0.00702 2.85373 R9 2.85345 0.00009 0.00000 0.00426 0.00426 2.85770 R10 4.35368 0.00020 0.00000 -0.07048 -0.07048 4.28320 R11 2.06435 0.00010 0.00000 -0.00057 -0.00057 2.06378 R12 2.08059 -0.00041 0.00000 -0.00140 -0.00140 2.07918 R13 2.06606 0.00019 0.00000 -0.00019 -0.00019 2.06588 R14 2.06454 -0.00001 0.00000 0.00043 0.00043 2.06497 R15 2.06291 -0.00000 0.00000 -0.00039 -0.00039 2.06253 R16 2.07845 0.00014 0.00000 0.00041 0.00041 2.07887 R17 2.82281 0.00159 0.00000 0.04158 0.04157 2.86438 R18 2.59521 0.00055 0.00000 -0.00556 -0.00556 2.58965 R19 2.11832 0.00011 0.00000 0.00692 0.00692 2.12524 R20 2.92063 0.00017 0.00000 0.00282 0.00282 2.92345 R21 2.11929 0.00020 0.00000 0.00308 0.00308 2.12237 R22 2.07807 0.00030 0.00000 0.00027 0.00027 2.07835 R23 2.89559 -0.00021 0.00000 -0.00045 -0.00045 2.89514 R24 2.07946 -0.00000 0.00000 0.00065 0.00065 2.08011 R25 2.07535 -0.00008 0.00000 -0.00058 -0.00058 2.07477 R26 2.07507 0.00001 0.00000 0.00038 0.00038 2.07545 R27 2.07297 0.00001 0.00000 0.00029 0.00029 2.07327 A1 1.88034 -0.00010 0.00000 -0.00014 -0.00014 1.88020 A2 1.95018 0.00019 0.00000 0.00213 0.00213 1.95231 A3 1.88146 -0.00015 0.00000 0.00206 0.00206 1.88351 A4 1.95578 0.00010 0.00000 -0.00074 -0.00075 1.95503 A5 1.86814 0.00001 0.00000 -0.00095 -0.00096 1.86718 A6 1.92438 -0.00008 0.00000 -0.00233 -0.00233 1.92205 A7 2.08958 -0.00237 0.00000 -0.02019 -0.01753 2.07206 A8 1.95408 0.00085 0.00000 -0.00661 -0.00588 1.94821 A9 1.93222 -0.00227 0.00000 -0.05649 -0.05606 1.87615 A10 1.93541 0.00056 0.00000 0.00247 -0.00111 1.93431 A11 1.70399 0.00384 0.00000 0.06873 0.06758 1.77157 A12 1.81320 -0.00019 0.00000 0.02460 0.02364 1.83684 A13 1.98414 0.00301 0.00000 0.02312 0.02318 2.00732 A14 2.05075 -0.00149 0.00000 -0.00571 -0.00573 2.04502 A15 1.88915 -0.00045 0.00000 -0.00709 -0.00698 1.88217 A16 2.00395 -0.00093 0.00000 -0.01016 -0.01021 1.99373 A17 1.75467 -0.00103 0.00000 -0.01587 -0.01580 1.73887 A18 1.72966 0.00054 0.00000 0.01126 0.01118 1.74084 A19 1.97001 -0.00044 0.00000 -0.01163 -0.01159 1.95841 A20 1.82878 0.00054 0.00000 0.03056 0.03047 1.85925 A21 1.94908 0.00006 0.00000 0.00244 0.00229 1.95137 A22 1.92416 -0.00007 0.00000 -0.02351 -0.02340 1.90076 A23 1.91136 -0.00003 0.00000 -0.00330 -0.00333 1.90803 A24 1.87684 -0.00003 0.00000 0.00686 0.00656 1.88340 A25 1.95041 0.00008 0.00000 -0.00049 -0.00049 1.94992 A26 1.96079 -0.00011 0.00000 0.00134 0.00134 1.96213 A27 1.87102 0.00007 0.00000 -0.00014 -0.00014 1.87088 A28 1.90257 0.00004 0.00000 -0.00032 -0.00032 1.90224 A29 1.89075 -0.00011 0.00000 0.00033 0.00033 1.89108 A30 1.88577 0.00003 0.00000 -0.00075 -0.00075 1.88502 A31 1.85427 0.00276 0.00000 0.03441 0.03441 1.88868 A32 1.97273 0.00011 0.00000 0.01156 0.01151 1.98424 A33 1.97988 -0.00057 0.00000 -0.00546 -0.00546 1.97442 A34 1.97063 0.00035 0.00000 0.00565 0.00564 1.97628 A35 1.86612 -0.00031 0.00000 -0.01231 -0.01230 1.85382 A36 1.80981 -0.00003 0.00000 -0.00398 -0.00401 1.80580 A37 1.85169 0.00049 0.00000 0.00352 0.00353 1.85523 A38 1.87809 0.00023 0.00000 -0.00381 -0.00382 1.87428 A39 1.99030 0.00011 0.00000 0.00388 0.00388 1.99418 A40 1.89508 -0.00014 0.00000 0.00283 0.00284 1.89791 A41 1.92239 -0.00013 0.00000 0.00351 0.00351 1.92590 A42 1.85348 -0.00004 0.00000 -0.00106 -0.00105 1.85243 A43 1.91905 -0.00003 0.00000 -0.00564 -0.00564 1.91341 A44 1.93843 0.00006 0.00000 0.00080 0.00080 1.93923 A45 1.94192 -0.00012 0.00000 -0.00027 -0.00027 1.94165 A46 1.95726 -0.00012 0.00000 -0.00119 -0.00119 1.95606 A47 1.87116 0.00007 0.00000 0.00116 0.00116 1.87232 A48 1.87565 0.00006 0.00000 0.00116 0.00116 1.87681 A49 1.87546 0.00007 0.00000 -0.00159 -0.00159 1.87387 A50 3.01029 0.00510 0.00000 0.18160 0.18049 3.19078 A51 3.19424 -0.00169 0.00000 -0.05618 -0.05535 3.13888 D1 1.00071 -0.00061 0.00000 0.05726 0.05670 1.05740 D2 -1.30831 0.00005 0.00000 0.08241 0.08293 -1.22538 D3 2.96056 0.00119 0.00000 0.09132 0.09136 3.05192 D4 -1.11155 -0.00069 0.00000 0.05645 0.05588 -1.05567 D5 2.86262 -0.00003 0.00000 0.08159 0.08212 2.94473 D6 0.84830 0.00111 0.00000 0.09050 0.09054 0.93884 D7 3.09273 -0.00072 0.00000 0.05969 0.05912 -3.13134 D8 0.78371 -0.00006 0.00000 0.08483 0.08535 0.86906 D9 -1.23060 0.00107 0.00000 0.09374 0.09378 -1.13683 D10 -3.14038 0.00043 0.00000 0.08222 0.08210 -3.05828 D11 0.73143 0.00002 0.00000 0.07695 0.07679 0.80823 D12 -1.20692 0.00048 0.00000 0.07082 0.07069 -1.13623 D13 -0.82338 -0.00008 0.00000 0.05357 0.05410 -0.76928 D14 3.04844 -0.00049 0.00000 0.04830 0.04879 3.09723 D15 1.11009 -0.00003 0.00000 0.04217 0.04269 1.15277 D16 1.06299 0.00157 0.00000 0.11197 0.11161 1.17460 D17 -1.34838 0.00116 0.00000 0.10670 0.10630 -1.24208 D18 2.99646 0.00162 0.00000 0.10057 0.10019 3.09665 D19 1.66110 0.00016 0.00000 0.12209 0.12375 1.78485 D20 -2.42103 -0.00132 0.00000 0.11674 0.10995 -2.31109 D21 -0.45683 0.00100 0.00000 0.16827 0.17341 -0.28343 D22 3.05003 0.00009 0.00000 -0.02927 -0.02926 3.02077 D23 -1.13905 0.00011 0.00000 -0.04469 -0.04484 -1.18388 D24 0.88754 0.00042 0.00000 -0.01791 -0.01787 0.86967 D25 -0.80162 0.00019 0.00000 -0.02272 -0.02272 -0.82433 D26 1.29250 0.00021 0.00000 -0.03815 -0.03829 1.25420 D27 -2.96410 0.00052 0.00000 -0.01137 -0.01133 -2.97542 D28 1.03560 -0.00004 0.00000 -0.02145 -0.02135 1.01425 D29 3.12972 -0.00002 0.00000 -0.03688 -0.03693 3.09279 D30 -1.12688 0.00029 0.00000 -0.01010 -0.00996 -1.13684 D31 3.13748 0.00112 0.00000 -0.02086 -0.02088 3.11660 D32 -1.00073 0.00115 0.00000 -0.02066 -0.02067 -1.02140 D33 1.06831 0.00117 0.00000 -0.02090 -0.02091 1.04739 D34 0.73416 -0.00089 0.00000 -0.03972 -0.03973 0.69443 D35 2.87913 -0.00086 0.00000 -0.03952 -0.03952 2.83961 D36 -1.33501 -0.00085 0.00000 -0.03976 -0.03976 -1.37478 D37 -1.11846 0.00028 0.00000 -0.02449 -0.02447 -1.14293 D38 1.02652 0.00031 0.00000 -0.02429 -0.02427 1.00225 D39 3.09556 0.00032 0.00000 -0.02453 -0.02451 3.07105 D40 2.07510 0.00080 0.00000 -0.30213 -0.30208 1.77302 D41 -2.07989 0.00003 0.00000 -0.31381 -0.31383 -2.39372 D42 0.02753 0.00052 0.00000 -0.30897 -0.30900 -0.28147 D43 0.94220 0.00050 0.00000 -0.12143 -0.12144 0.82076 D44 3.08006 0.00058 0.00000 -0.11716 -0.11718 2.96288 D45 -1.05700 0.00051 0.00000 -0.11965 -0.11967 -1.17666 D46 3.12874 0.00002 0.00000 -0.11948 -0.11946 3.00928 D47 -1.01658 0.00010 0.00000 -0.11521 -0.11520 -1.13179 D48 1.12955 0.00003 0.00000 -0.11771 -0.11769 1.01186 D49 -1.23106 0.00007 0.00000 -0.12760 -0.12760 -1.35866 D50 0.90680 0.00014 0.00000 -0.12334 -0.12334 0.78346 D51 3.05293 0.00007 0.00000 -0.12583 -0.12583 2.92710 D52 -1.01724 -0.00020 0.00000 -0.01838 -0.01839 -1.03562 D53 1.06576 -0.00016 0.00000 -0.01656 -0.01657 1.04919 D54 -3.11623 -0.00024 0.00000 -0.01961 -0.01961 -3.13585 D55 1.09619 0.00007 0.00000 -0.01801 -0.01801 1.07817 D56 -3.10400 0.00012 0.00000 -0.01620 -0.01619 -3.12020 D57 -1.00281 0.00004 0.00000 -0.01924 -0.01924 -1.02205 D58 3.13292 -0.00007 0.00000 -0.02057 -0.02057 3.11236 D59 -1.06726 -0.00003 0.00000 -0.01875 -0.01875 -1.08601 D60 1.03393 -0.00011 0.00000 -0.02180 -0.02179 1.01213 Item Value Threshold Converged? Maximum Force 0.005102 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.594272 0.001800 NO RMS Displacement 0.146458 0.001200 NO Predicted change in Energy=-1.177035D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364772 0.077680 0.046652 2 1 0 -0.309188 0.075944 1.142818 3 1 0 0.646102 -0.098801 -0.339123 4 6 0 -0.963728 1.375468 -0.490122 5 6 0 -0.285336 2.632331 -0.200283 6 6 0 -1.007359 3.871447 -0.673316 7 1 0 -0.523545 4.787941 -0.328852 8 1 0 -0.983136 3.847187 -1.773038 9 1 0 -2.054738 3.875609 -0.360111 10 6 0 1.212701 2.671304 -0.403280 11 1 0 1.624859 3.659466 -0.184801 12 1 0 1.734247 1.927309 0.201458 13 1 0 1.403397 2.442926 -1.462371 14 1 0 -2.034402 1.449546 -0.265628 15 1 0 -0.978377 -0.776338 -0.261107 16 1 0 -0.893503 1.336178 -1.702454 17 8 0 -0.800871 1.212835 -3.210349 18 6 0 -2.043320 0.891429 -3.690937 19 1 0 -2.595466 1.764405 -4.135731 20 6 0 -2.007344 -0.200466 -4.786267 21 1 0 -1.355285 -1.008473 -4.423591 22 6 0 -3.383446 -0.756470 -5.166215 23 1 0 -3.884219 -1.201157 -4.296206 24 1 0 -4.040161 0.035206 -5.551180 25 1 0 -3.315802 -1.531020 -5.940282 26 1 0 -1.515264 0.211676 -5.680490 27 1 0 -2.742729 0.517283 -2.895817 28 17 0 -0.377914 2.971106 2.038915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097575 0.000000 3 H 1.096282 1.771797 0.000000 4 C 1.526803 2.187162 2.188110 0.000000 5 C 2.567787 2.887838 2.888934 1.457370 0.000000 6 C 3.914580 4.265165 4.313756 2.503073 1.510127 7 H 4.727872 4.941121 5.024782 3.444524 2.172539 8 H 4.231174 4.814426 4.503482 2.784896 2.106266 9 H 4.176805 4.443331 4.805300 2.730917 2.168425 10 C 3.068834 3.382670 2.828185 2.534478 1.512231 11 H 4.103826 4.283075 3.886688 3.465638 2.168892 12 H 2.801959 2.913647 2.362501 2.839346 2.176504 13 H 3.316318 3.914404 2.880201 2.772728 2.116733 14 H 2.183391 2.616651 3.096430 1.096461 2.112459 15 H 1.095707 1.773473 1.761838 2.164008 3.478941 16 H 2.218726 3.166257 2.507632 1.215000 2.075186 17 O 3.476610 4.525963 3.472471 2.729947 3.367676 18 C 4.177234 5.199752 4.410011 3.412482 4.278541 19 H 5.031239 5.995085 5.328558 4.013017 4.645184 20 C 5.111998 6.173669 5.179595 4.693567 5.658737 21 H 4.705733 5.766731 4.638527 4.616132 5.677726 22 C 6.081297 7.067381 6.322230 5.680320 6.763337 23 H 5.734313 6.632859 6.115350 5.445599 6.665146 24 H 6.696716 7.663643 7.010318 6.072483 7.033908 25 H 6.865848 7.860812 7.008631 6.609400 7.711342 26 H 5.843094 6.930410 5.770451 5.347759 6.115960 27 H 3.808682 4.735766 4.289571 3.112667 4.216410 28 Cl 3.513004 3.031447 4.015968 3.047173 2.266572 6 7 8 9 10 6 C 0.000000 7 H 1.092105 0.000000 8 H 1.100256 1.783792 0.000000 9 H 1.093215 1.782661 1.773557 0.000000 10 C 2.538096 2.738658 2.842647 3.482582 0.000000 11 H 2.685545 2.431018 3.059309 3.690107 1.092735 12 H 3.472939 3.682672 3.868945 4.297400 1.091442 13 H 2.911190 3.239918 2.786396 3.902084 1.100089 14 H 2.662073 3.664911 3.020949 2.427988 3.472077 15 H 4.666119 5.583249 4.864457 4.775873 4.087453 16 H 2.738554 3.733407 2.513600 3.098236 2.811852 17 O 3.680678 4.600144 3.006476 4.097122 3.749832 18 C 4.365749 5.366203 3.679516 4.472121 4.957653 19 H 4.353162 5.284596 3.538348 4.359458 5.408862 20 C 5.873399 6.852329 5.148986 6.017267 6.150312 21 H 6.164352 7.145425 5.544490 6.391820 6.024800 22 C 6.873830 7.894277 6.202322 6.805898 7.453841 23 H 6.865346 7.931162 6.345742 6.679326 7.491958 24 H 6.907112 7.888459 6.176647 6.755575 7.812967 25 H 7.890278 8.900231 7.192521 7.871482 8.296099 26 H 6.222836 7.110959 5.363608 6.482428 6.429659 27 H 4.381944 5.454595 3.930021 4.263976 5.147619 28 Cl 2.926263 2.988047 3.957878 3.063526 2.929890 11 12 13 14 15 11 H 0.000000 12 H 1.778068 0.000000 13 H 1.777976 1.773034 0.000000 14 H 4.275566 3.827420 3.773256 0.000000 15 H 5.143832 3.857720 4.180855 2.463690 0.000000 16 H 3.747410 3.298392 2.560915 1.838198 2.558790 17 O 4.585205 4.310189 3.070399 3.201408 3.561790 18 C 5.780186 5.522119 4.387882 3.470492 3.959707 19 H 6.083769 6.130592 4.857793 3.923216 4.907450 20 C 7.018936 6.588197 5.446923 4.812427 4.676267 21 H 6.974113 6.289285 5.318958 4.877675 4.185955 22 C 8.330551 7.887038 6.846054 5.540954 5.463042 23 H 8.418982 7.847513 7.019178 5.166586 4.990633 24 H 8.603821 8.367598 7.221344 5.827562 6.165873 25 H 9.191128 8.670871 7.623305 6.536624 6.187578 26 H 7.207651 6.935419 5.593710 5.578760 5.534811 27 H 6.024844 5.623576 4.790953 2.879017 3.424630 28 Cl 3.070807 2.987806 3.963717 3.220251 4.437791 16 17 18 19 20 16 H 0.000000 17 O 1.515764 0.000000 18 C 2.339646 1.370382 0.000000 19 H 3.000149 2.093116 1.124631 0.000000 20 C 3.621025 2.436497 1.547022 2.151698 0.000000 21 H 3.621494 2.591050 2.149372 3.051191 1.099813 22 C 4.751487 3.791209 2.586107 2.835070 1.532043 23 H 4.702127 4.063678 2.852048 3.237468 2.182705 24 H 5.138743 4.166450 2.860244 2.660972 2.184715 25 H 5.661054 4.615858 3.542177 3.825587 2.194125 26 H 4.180414 2.759397 2.167771 2.442148 1.100745 27 H 2.348264 2.086513 1.123109 1.764762 2.151687 28 Cl 4.115418 5.552043 6.319006 6.670826 7.700456 21 22 23 24 25 21 H 0.000000 22 C 2.174495 0.000000 23 H 2.539461 1.097924 0.000000 24 H 3.093425 1.098282 1.768579 0.000000 25 H 2.533186 1.097125 1.770563 1.768943 0.000000 26 H 1.759020 2.166077 3.086145 2.534358 2.519210 27 H 2.566520 2.680983 2.493417 2.994441 3.713856 28 Cl 7.652208 8.651123 8.356777 8.924186 9.621222 26 27 28 26 H 0.000000 27 H 3.058508 0.000000 28 Cl 8.276306 5.997098 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.699768 1.977623 0.400684 2 1 0 1.631727 2.487581 0.124879 3 1 0 0.647816 1.946119 1.495282 4 6 0 0.609986 0.584184 -0.216888 5 6 0 1.628820 -0.400256 0.124846 6 6 0 1.524590 -1.711079 -0.617692 7 1 0 2.374751 -2.367030 -0.418580 8 1 0 0.605721 -2.200351 -0.261523 9 1 0 1.428838 -1.560335 -1.696222 10 6 0 1.989441 -0.541919 1.586601 11 1 0 2.741130 -1.319215 1.744219 12 1 0 2.349489 0.393267 2.019082 13 1 0 1.072935 -0.832983 2.120917 14 1 0 0.462629 0.632022 -1.302348 15 1 0 -0.137150 2.596401 0.058258 16 1 0 -0.393512 0.055548 0.218727 17 8 0 -1.672141 -0.536057 0.777883 18 6 0 -2.637493 -0.463811 -0.192077 19 1 0 -2.818776 -1.438713 -0.722641 20 6 0 -4.011597 -0.005584 0.351196 21 1 0 -3.836381 0.872792 0.989431 22 6 0 -5.040545 0.322309 -0.735499 23 1 0 -4.679651 1.124369 -1.392682 24 1 0 -5.243015 -0.551911 -1.368721 25 1 0 -5.998427 0.648350 -0.311420 26 1 0 -4.409763 -0.789988 1.012871 27 1 0 -2.376446 0.242717 -1.025171 28 17 0 3.610435 0.340059 -0.689085 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1011394 0.3471784 0.3368369 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 623.7132987262 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.74D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999511 -0.030622 0.003018 -0.005498 Ang= -3.58 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13029168. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 270 243. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 8.11D-15 for 1806 1786. Error on total polarization charges = 0.01099 SCF Done: E(RB3LYP) = -851.191922971 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0062 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042092 -0.000020122 -0.000099469 2 1 -0.000264302 0.000082875 0.000142985 3 1 -0.000104372 0.000080396 -0.000133709 4 6 0.001449526 0.000873033 0.000560594 5 6 -0.000312070 -0.000716719 0.000023471 6 6 -0.000420712 -0.001037775 -0.001075577 7 1 0.000082053 0.000146088 -0.000250766 8 1 0.000112807 0.000199869 -0.000146734 9 1 0.000081175 -0.000074928 -0.000013282 10 6 -0.000066985 -0.000095941 0.000001988 11 1 0.000104069 -0.000143575 0.000434137 12 1 0.000004582 -0.000236535 -0.000298148 13 1 0.000150964 0.000373010 0.000079653 14 1 0.000002636 -0.000272999 0.000341120 15 1 -0.000136292 -0.000147310 -0.000131543 16 1 -0.000626349 -0.000637661 0.000564055 17 8 0.000054202 0.002373006 -0.001321066 18 6 -0.000042236 -0.000409915 0.000749761 19 1 -0.000457656 -0.000306411 0.000137290 20 6 0.000278121 0.000036679 -0.000368408 21 1 -0.000794103 -0.000368092 0.000444414 22 6 -0.000002102 0.000323005 -0.000385740 23 1 0.000031594 -0.000045098 -0.000020483 24 1 -0.000022235 0.000065521 0.000127460 25 1 -0.000005388 0.000096608 -0.000107211 26 1 0.000760522 -0.000379254 0.000475659 27 1 0.000109791 -0.000065680 0.000090456 28 17 -0.000009331 0.000307924 0.000179090 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373006 RMS 0.000481124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002263317 RMS 0.000438125 Search for a saddle point. Step number 9 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02205 0.00100 0.00185 0.00208 0.00308 Eigenvalues --- 0.00327 0.00453 0.00619 0.00915 0.01608 Eigenvalues --- 0.02411 0.02752 0.03311 0.03951 0.04272 Eigenvalues --- 0.04373 0.04462 0.04642 0.04670 0.04691 Eigenvalues --- 0.04705 0.04801 0.04897 0.05022 0.05290 Eigenvalues --- 0.05393 0.05623 0.06001 0.06370 0.06536 Eigenvalues --- 0.06824 0.08937 0.09895 0.10295 0.10969 Eigenvalues --- 0.12173 0.12306 0.12543 0.12785 0.13119 Eigenvalues --- 0.13179 0.13975 0.14276 0.14468 0.14798 Eigenvalues --- 0.15220 0.15605 0.15976 0.17195 0.17511 Eigenvalues --- 0.18516 0.19028 0.20775 0.23578 0.25395 Eigenvalues --- 0.26493 0.27082 0.29563 0.29844 0.30186 Eigenvalues --- 0.31342 0.31993 0.32944 0.33113 0.33158 Eigenvalues --- 0.33201 0.33245 0.33347 0.33509 0.33570 Eigenvalues --- 0.34307 0.34453 0.34530 0.34752 0.35059 Eigenvalues --- 0.35379 0.37784 0.41880 Eigenvectors required to have negative eigenvalues: R17 R10 R7 D13 R5 1 -0.63177 0.58968 0.26214 0.13072 -0.12390 A50 D11 D16 D34 D35 1 0.10198 -0.09663 0.08004 -0.07913 -0.07852 RFO step: Lambda0=3.222487778D-06 Lambda=-1.47705931D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09084264 RMS(Int)= 0.00693219 Iteration 2 RMS(Cart)= 0.02246488 RMS(Int)= 0.00026928 Iteration 3 RMS(Cart)= 0.00034588 RMS(Int)= 0.00010615 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07412 0.00013 0.00000 0.00061 0.00061 2.07472 R2 2.07167 -0.00006 0.00000 -0.00020 -0.00020 2.07147 R3 2.88524 -0.00024 0.00000 -0.00172 -0.00172 2.88352 R4 2.07059 0.00023 0.00000 0.00067 0.00067 2.07126 R5 2.75403 -0.00146 0.00000 -0.00608 -0.00608 2.74795 R6 2.07201 0.00005 0.00000 0.00020 0.00020 2.07221 R7 2.29602 -0.00043 0.00000 0.00296 0.00296 2.29898 R8 2.85373 -0.00010 0.00000 -0.00200 -0.00200 2.85173 R9 2.85770 0.00016 0.00000 -0.00182 -0.00182 2.85588 R10 4.28320 0.00023 0.00000 0.02983 0.02983 4.31303 R11 2.06378 0.00008 0.00000 0.00059 0.00059 2.06437 R12 2.07918 0.00014 0.00000 -0.00001 -0.00001 2.07917 R13 2.06588 -0.00008 0.00000 -0.00007 -0.00007 2.06581 R14 2.06497 -0.00000 0.00000 -0.00043 -0.00043 2.06454 R15 2.06253 -0.00000 0.00000 0.00001 0.00001 2.06254 R16 2.07887 -0.00013 0.00000 0.00007 0.00007 2.07894 R17 2.86438 0.00008 0.00000 -0.00182 -0.00182 2.86256 R18 2.58965 -0.00002 0.00000 0.00128 0.00128 2.59092 R19 2.12524 -0.00006 0.00000 -0.00278 -0.00278 2.12246 R20 2.92345 0.00007 0.00000 -0.00019 -0.00019 2.92326 R21 2.12237 0.00002 0.00000 -0.00075 -0.00075 2.12162 R22 2.07835 -0.00006 0.00000 0.00054 0.00054 2.07889 R23 2.89514 -0.00007 0.00000 -0.00006 -0.00006 2.89509 R24 2.08011 -0.00018 0.00000 -0.00082 -0.00082 2.07929 R25 2.07477 -0.00002 0.00000 0.00022 0.00022 2.07500 R26 2.07545 0.00002 0.00000 -0.00010 -0.00010 2.07535 R27 2.07327 0.00001 0.00000 -0.00010 -0.00010 2.07316 A1 1.88020 0.00026 0.00000 0.00137 0.00137 1.88157 A2 1.95231 -0.00019 0.00000 -0.00097 -0.00097 1.95135 A3 1.88351 0.00007 0.00000 -0.00108 -0.00108 1.88243 A4 1.95503 -0.00013 0.00000 0.00143 0.00143 1.95646 A5 1.86718 0.00005 0.00000 0.00013 0.00013 1.86732 A6 1.92205 -0.00004 0.00000 -0.00088 -0.00088 1.92117 A7 2.07206 0.00104 0.00000 0.00850 0.00873 2.08079 A8 1.94821 -0.00077 0.00000 -0.00296 -0.00277 1.94543 A9 1.87615 0.00098 0.00000 0.02028 0.02034 1.89649 A10 1.93431 0.00015 0.00000 0.00147 0.00104 1.93535 A11 1.77157 -0.00154 0.00000 -0.01593 -0.01612 1.75544 A12 1.83684 0.00003 0.00000 -0.01455 -0.01457 1.82227 A13 2.00732 -0.00132 0.00000 -0.00754 -0.00755 1.99977 A14 2.04502 0.00062 0.00000 0.00594 0.00595 2.05097 A15 1.88217 0.00030 0.00000 -0.00057 -0.00055 1.88162 A16 1.99373 0.00048 0.00000 0.00292 0.00293 1.99666 A17 1.73887 0.00050 0.00000 0.00540 0.00540 1.74427 A18 1.74084 -0.00044 0.00000 -0.00641 -0.00641 1.73443 A19 1.95841 0.00018 0.00000 0.00358 0.00358 1.96199 A20 1.85925 0.00013 0.00000 -0.00866 -0.00867 1.85058 A21 1.95137 -0.00013 0.00000 -0.00087 -0.00088 1.95049 A22 1.90076 -0.00026 0.00000 0.00587 0.00588 1.90664 A23 1.90803 0.00004 0.00000 0.00071 0.00071 1.90874 A24 1.88340 0.00003 0.00000 -0.00076 -0.00078 1.88262 A25 1.94992 0.00001 0.00000 -0.00071 -0.00071 1.94921 A26 1.96213 -0.00001 0.00000 0.00006 0.00006 1.96219 A27 1.87088 0.00029 0.00000 0.00207 0.00207 1.87295 A28 1.90224 -0.00007 0.00000 -0.00023 -0.00023 1.90201 A29 1.89108 -0.00009 0.00000 -0.00131 -0.00131 1.88977 A30 1.88502 -0.00013 0.00000 0.00012 0.00012 1.88513 A31 1.88868 0.00017 0.00000 -0.00467 -0.00467 1.88401 A32 1.98424 -0.00012 0.00000 -0.00845 -0.00845 1.97580 A33 1.97442 -0.00057 0.00000 0.00253 0.00253 1.97695 A34 1.97628 0.00066 0.00000 0.00227 0.00227 1.97854 A35 1.85382 0.00026 0.00000 0.00358 0.00358 1.85740 A36 1.80580 -0.00015 0.00000 0.00120 0.00120 1.80701 A37 1.85523 -0.00006 0.00000 -0.00080 -0.00080 1.85443 A38 1.87428 0.00007 0.00000 0.00639 0.00640 1.88068 A39 1.99418 -0.00006 0.00000 -0.00111 -0.00111 1.99307 A40 1.89791 -0.00006 0.00000 -0.00568 -0.00568 1.89223 A41 1.92590 -0.00002 0.00000 -0.00350 -0.00350 1.92240 A42 1.85243 0.00000 0.00000 -0.00013 -0.00012 1.85231 A43 1.91341 0.00008 0.00000 0.00405 0.00405 1.91746 A44 1.93923 0.00001 0.00000 0.00053 0.00053 1.93976 A45 1.94165 -0.00008 0.00000 -0.00120 -0.00120 1.94046 A46 1.95606 0.00001 0.00000 0.00062 0.00062 1.95668 A47 1.87232 0.00000 0.00000 -0.00046 -0.00046 1.87187 A48 1.87681 0.00003 0.00000 -0.00051 -0.00051 1.87630 A49 1.87387 0.00003 0.00000 0.00101 0.00101 1.87488 A50 3.19078 -0.00226 0.00000 -0.06505 -0.06519 3.12559 A51 3.13888 -0.00032 0.00000 0.01967 0.01973 3.15861 D1 1.05740 0.00045 0.00000 0.01018 0.01008 1.06748 D2 -1.22538 0.00001 0.00000 0.00263 0.00271 -1.22267 D3 3.05192 -0.00019 0.00000 0.00983 0.00985 3.06177 D4 -1.05567 0.00034 0.00000 0.00808 0.00798 -1.04769 D5 2.94473 -0.00010 0.00000 0.00053 0.00061 2.94534 D6 0.93884 -0.00029 0.00000 0.00773 0.00776 0.94660 D7 -3.13134 0.00039 0.00000 0.00759 0.00748 -3.12385 D8 0.86906 -0.00005 0.00000 0.00004 0.00012 0.86918 D9 -1.13683 -0.00025 0.00000 0.00723 0.00726 -1.12956 D10 -3.05828 -0.00027 0.00000 -0.03278 -0.03283 -3.09111 D11 0.80823 -0.00017 0.00000 -0.03559 -0.03562 0.77260 D12 -1.13623 -0.00015 0.00000 -0.03044 -0.03048 -1.16670 D13 -0.76928 -0.00024 0.00000 -0.02731 -0.02724 -0.79651 D14 3.09723 -0.00015 0.00000 -0.03011 -0.03003 3.06719 D15 1.15277 -0.00013 0.00000 -0.02496 -0.02488 1.12789 D16 1.17460 -0.00091 0.00000 -0.05100 -0.05105 1.12355 D17 -1.24208 -0.00081 0.00000 -0.05381 -0.05384 -1.29592 D18 3.09665 -0.00080 0.00000 -0.04866 -0.04869 3.04796 D19 1.78485 -0.00032 0.00000 -0.04106 -0.04102 1.74383 D20 -2.31109 0.00047 0.00000 -0.02530 -0.02608 -2.33716 D21 -0.28343 -0.00046 0.00000 -0.05177 -0.05104 -0.33447 D22 3.02077 0.00012 0.00000 0.01826 0.01826 3.03903 D23 -1.18388 -0.00001 0.00000 0.02197 0.02196 -1.16193 D24 0.86967 0.00003 0.00000 0.01531 0.01532 0.88499 D25 -0.82433 0.00011 0.00000 0.02242 0.02241 -0.80192 D26 1.25420 -0.00002 0.00000 0.02612 0.02611 1.28031 D27 -2.97542 0.00002 0.00000 0.01947 0.01947 -2.95595 D28 1.01425 0.00000 0.00000 0.01877 0.01878 1.03304 D29 3.09279 -0.00012 0.00000 0.02248 0.02248 3.11527 D30 -1.13684 -0.00008 0.00000 0.01583 0.01584 -1.12100 D31 3.11660 -0.00008 0.00000 0.04892 0.04892 -3.11766 D32 -1.02140 -0.00017 0.00000 0.04813 0.04814 -0.97326 D33 1.04739 -0.00015 0.00000 0.04963 0.04964 1.09703 D34 0.69443 0.00074 0.00000 0.05038 0.05037 0.74480 D35 2.83961 0.00066 0.00000 0.04959 0.04958 2.88920 D36 -1.37478 0.00067 0.00000 0.05109 0.05108 -1.32369 D37 -1.14293 0.00026 0.00000 0.04665 0.04666 -1.09627 D38 1.00225 0.00017 0.00000 0.04587 0.04587 1.04812 D39 3.07105 0.00019 0.00000 0.04737 0.04737 3.11842 D40 1.77302 0.00064 0.00000 0.23561 0.23562 2.00863 D41 -2.39372 0.00045 0.00000 0.23587 0.23586 -2.15786 D42 -0.28147 0.00045 0.00000 0.23845 0.23845 -0.04302 D43 0.82076 0.00084 0.00000 0.11127 0.11127 0.93203 D44 2.96288 0.00082 0.00000 0.11076 0.11076 3.07364 D45 -1.17666 0.00083 0.00000 0.11096 0.11097 -1.06570 D46 3.00928 0.00051 0.00000 0.10481 0.10481 3.11408 D47 -1.13179 0.00048 0.00000 0.10430 0.10430 -1.02749 D48 1.01186 0.00050 0.00000 0.10450 0.10450 1.11636 D49 -1.35866 0.00042 0.00000 0.10731 0.10731 -1.25135 D50 0.78346 0.00040 0.00000 0.10681 0.10680 0.89026 D51 2.92710 0.00041 0.00000 0.10700 0.10701 3.03411 D52 -1.03562 -0.00007 0.00000 -0.00977 -0.00977 -1.04540 D53 1.04919 -0.00011 0.00000 -0.01079 -0.01079 1.03840 D54 -3.13585 -0.00013 0.00000 -0.00991 -0.00991 3.13743 D55 1.07817 -0.00005 0.00000 -0.00485 -0.00484 1.07333 D56 -3.12020 -0.00009 0.00000 -0.00586 -0.00586 -3.12606 D57 -1.02205 -0.00010 0.00000 -0.00498 -0.00498 -1.02703 D58 3.11236 -0.00001 0.00000 -0.00465 -0.00464 3.10771 D59 -1.08601 -0.00005 0.00000 -0.00566 -0.00566 -1.09168 D60 1.01213 -0.00006 0.00000 -0.00478 -0.00478 1.00735 Item Value Threshold Converged? Maximum Force 0.002263 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.494126 0.001800 NO RMS Displacement 0.107136 0.001200 NO Predicted change in Energy=-9.756040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299316 0.040575 -0.005719 2 1 0 -0.249144 0.018573 1.090810 3 1 0 0.717027 -0.102362 -0.390710 4 6 0 -0.931054 1.331477 -0.518381 5 6 0 -0.292543 2.602716 -0.217033 6 6 0 -1.040951 3.814722 -0.715254 7 1 0 -0.586337 4.750749 -0.382759 8 1 0 -1.004456 3.764010 -1.813730 9 1 0 -2.091411 3.794667 -0.413310 10 6 0 1.207851 2.685776 -0.377810 11 1 0 1.589096 3.672382 -0.104256 12 1 0 1.731888 1.927999 0.207355 13 1 0 1.433403 2.511193 -1.440320 14 1 0 -2.003760 1.369895 -0.294129 15 1 0 -0.889967 -0.822959 -0.332507 16 1 0 -0.875493 1.336154 -1.733669 17 8 0 -0.831456 1.364964 -3.247555 18 6 0 -2.065215 0.989815 -3.713281 19 1 0 -2.597598 1.809753 -4.266233 20 6 0 -2.013592 -0.222634 -4.672588 21 1 0 -1.469966 -1.031399 -4.162111 22 6 0 -3.388324 -0.718869 -5.131857 23 1 0 -4.002679 -1.030762 -4.276881 24 1 0 -3.939989 0.071547 -5.658181 25 1 0 -3.311721 -1.575410 -5.813057 26 1 0 -1.403883 0.051332 -5.546593 27 1 0 -2.784358 0.713801 -2.896499 28 17 0 -0.444649 2.943848 2.034554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097897 0.000000 3 H 1.096176 1.772854 0.000000 4 C 1.525891 2.185912 2.188233 0.000000 5 C 2.570850 2.896573 2.892550 1.454151 0.000000 6 C 3.911221 4.277800 4.305736 2.493460 1.509071 7 H 4.733950 4.967755 5.025088 3.439280 2.174356 8 H 4.198821 4.799495 4.465123 2.756907 2.098777 9 H 4.179825 4.462646 4.803610 2.724844 2.166840 10 C 3.067098 3.375448 2.831040 2.535508 1.511268 11 H 4.094610 4.261177 3.884745 3.464461 2.167365 12 H 2.780928 2.889790 2.347336 2.823790 2.175701 13 H 3.341309 3.930743 2.906122 2.798635 2.117475 14 H 2.180689 2.612050 3.095085 1.096569 2.110463 15 H 1.096061 1.773319 1.762123 2.162830 3.479297 16 H 2.235244 3.178996 2.531598 1.216567 2.060144 17 O 3.542129 4.579658 3.565446 2.731196 3.317607 18 C 4.214910 5.226922 4.469138 3.407410 4.238816 19 H 5.154035 6.117309 5.446338 4.129469 4.726319 20 C 4.978723 6.032264 5.079884 4.565587 5.549466 21 H 4.449173 5.494180 4.457523 4.376114 5.491517 22 C 6.032911 7.008555 6.301782 5.614824 6.691209 23 H 5.753737 6.633418 6.183840 5.398275 6.591634 24 H 6.723525 7.692465 7.033086 6.087583 7.022590 25 H 6.738781 7.719037 6.913937 6.492393 7.608394 26 H 5.649909 6.737182 5.577187 5.210111 6.012391 27 H 3.871082 4.775907 4.382328 3.077614 4.117849 28 Cl 3.551455 3.079953 4.063347 3.058400 2.282357 6 7 8 9 10 6 C 0.000000 7 H 1.092416 0.000000 8 H 1.100252 1.787780 0.000000 9 H 1.093178 1.783332 1.773017 0.000000 10 C 2.538799 2.735553 2.849343 3.480808 0.000000 11 H 2.703836 2.443962 3.107605 3.695484 1.092507 12 H 3.478444 3.700044 3.865657 4.299685 1.091449 13 H 2.889176 3.195841 2.766251 3.889264 1.100128 14 H 2.661113 3.667031 3.006590 2.429280 3.471741 15 H 4.655897 5.582199 4.821558 4.772051 4.088290 16 H 2.684743 3.683481 2.432597 3.044025 2.828454 17 O 3.529554 4.441923 2.800215 3.940037 3.760153 18 C 4.244689 5.236801 3.525573 4.331015 4.971379 19 H 4.364917 5.270294 3.517385 4.363614 5.510780 20 C 5.736441 6.721177 5.008468 5.855442 6.105870 21 H 5.962362 6.964017 5.359808 6.142525 5.942139 22 C 6.750554 7.766710 6.065393 6.657227 7.437566 23 H 6.703412 7.762825 6.168168 6.470308 7.494333 24 H 6.844583 7.808457 6.085347 6.692349 7.824115 25 H 7.758706 8.771325 7.058859 7.712597 8.253856 26 H 6.134873 7.029800 5.279942 6.390294 6.362214 27 H 4.172890 5.239001 3.693808 4.017230 5.115683 28 Cl 2.945410 3.021319 3.974335 3.070465 2.935449 11 12 13 14 15 11 H 0.000000 12 H 1.777741 0.000000 13 H 1.776983 1.773145 0.000000 14 H 4.271546 3.810253 3.798737 0.000000 15 H 5.138671 3.838404 4.212110 2.459801 0.000000 16 H 3.766583 3.303981 2.607253 1.829317 2.573954 17 O 4.589507 4.338680 3.116011 3.177585 3.645262 18 C 5.794412 5.538011 4.440864 3.440761 4.012106 19 H 6.190303 6.226671 4.972602 4.040264 5.032036 20 C 7.001440 6.516723 5.459225 4.659093 4.523188 21 H 6.924565 6.172693 5.328006 4.583932 3.878880 22 C 8.326738 7.856823 6.878211 5.448263 5.411690 23 H 8.414173 7.857984 7.081138 5.061734 5.028941 24 H 8.624551 8.367863 7.253659 5.848739 6.202063 25 H 9.173207 8.599839 7.637889 6.390943 6.038833 26 H 7.189504 6.816367 5.564404 5.448564 5.311798 27 H 5.973016 5.612902 4.810466 2.795018 3.538984 28 Cl 3.039966 3.017933 3.973541 3.214174 4.471032 16 17 18 19 20 16 H 0.000000 17 O 1.514800 0.000000 18 C 2.335434 1.371058 0.000000 19 H 3.099004 2.086816 1.123159 0.000000 20 C 3.516011 2.438981 1.546921 2.153319 0.000000 21 H 3.443259 2.643230 2.154316 3.058520 1.100099 22 C 4.699481 3.798753 2.585068 2.787199 1.532014 23 H 4.674346 4.105566 2.855546 3.169052 2.183145 24 H 5.137330 4.140897 2.853179 2.600172 2.183791 25 H 5.572595 4.623777 3.541640 3.789718 2.194496 26 H 4.058122 2.709037 2.163133 2.481194 1.100312 27 H 2.320186 2.088320 1.122712 1.764132 2.150693 28 Cl 4.119443 5.526588 6.283477 6.754353 7.581157 21 22 23 24 25 21 H 0.000000 22 C 2.172138 0.000000 23 H 2.535313 1.098040 0.000000 24 H 3.091235 1.098230 1.768334 0.000000 25 H 2.532516 1.097071 1.770283 1.769512 0.000000 26 H 1.758825 2.168691 3.088177 2.538640 2.521336 27 H 2.524901 2.722892 2.536387 3.061839 3.744984 28 Cl 7.433204 8.569607 8.263856 8.924444 9.498884 26 27 28 26 H 0.000000 27 H 3.060649 0.000000 28 Cl 8.170715 5.895985 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.682530 2.004573 0.414459 2 1 0 1.607265 2.514479 0.114062 3 1 0 0.649624 1.987929 1.510014 4 6 0 0.587425 0.604166 -0.184003 5 6 0 1.602018 -0.381840 0.152079 6 6 0 1.445124 -1.708332 -0.550131 7 1 0 2.279317 -2.385438 -0.352585 8 1 0 0.517565 -2.151736 -0.158237 9 1 0 1.327256 -1.583793 -1.629777 10 6 0 2.019774 -0.487808 1.600589 11 1 0 2.801009 -1.238403 1.741478 12 1 0 2.366015 0.465059 2.004845 13 1 0 1.134514 -0.799303 2.174667 14 1 0 0.421898 0.641156 -1.267376 15 1 0 -0.162792 2.615734 0.077911 16 1 0 -0.407592 0.059633 0.255838 17 8 0 -1.645944 -0.639926 0.777106 18 6 0 -2.620416 -0.544831 -0.182664 19 1 0 -2.916058 -1.539175 -0.613204 20 6 0 -3.922375 0.113637 0.331424 21 1 0 -3.653606 1.079346 0.784621 22 6 0 -4.991694 0.316187 -0.746814 23 1 0 -4.621552 0.960037 -1.555606 24 1 0 -5.284316 -0.640385 -1.200082 25 1 0 -5.900568 0.780879 -0.344854 26 1 0 -4.326221 -0.504888 1.146914 27 1 0 -2.302980 0.047093 -1.082299 28 17 0 3.577909 0.312746 -0.754871 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0490777 0.3542050 0.3432490 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 625.0284742682 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.69D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999899 0.013975 -0.002179 0.001208 Ang= 1.63 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13029168. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1635 239. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2060. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 2066 545. Error on total polarization charges = 0.01104 SCF Done: E(RB3LYP) = -851.193101356 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091796 0.000163180 -0.000178717 2 1 -0.000108602 0.000018478 0.000057019 3 1 -0.000004551 0.000018781 -0.000012169 4 6 0.000228732 -0.000160676 0.000050585 5 6 0.000003355 -0.000111577 -0.000158442 6 6 -0.000060513 -0.000233556 -0.000366441 7 1 0.000043056 0.000011368 -0.000115940 8 1 0.000036233 0.000149448 -0.000008798 9 1 0.000035185 0.000015302 0.000046216 10 6 -0.000021831 -0.000006593 0.000232410 11 1 0.000036127 -0.000028936 0.000180151 12 1 -0.000050247 -0.000093894 -0.000135706 13 1 -0.000009294 0.000187811 -0.000002535 14 1 0.000030912 -0.000000969 0.000141578 15 1 0.000002330 -0.000003642 -0.000003256 16 1 0.000047996 -0.000649766 0.000127449 17 8 -0.000237311 0.001172220 0.000181700 18 6 0.000072139 -0.000512139 -0.000138739 19 1 -0.000255681 -0.000191426 -0.000150153 20 6 -0.000103311 0.000038498 0.000177787 21 1 -0.000307070 -0.000100543 0.000145477 22 6 0.000018829 0.000227054 -0.000241985 23 1 -0.000002244 -0.000027282 -0.000003866 24 1 -0.000004818 0.000025321 0.000024354 25 1 0.000008111 0.000032333 -0.000029847 26 1 0.000381331 -0.000122379 0.000181270 27 1 0.000262941 0.000107046 0.000204616 28 17 0.000049990 0.000076536 -0.000204019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172220 RMS 0.000206348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000934018 RMS 0.000164188 Search for a saddle point. Step number 10 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02206 0.00091 0.00171 0.00195 0.00288 Eigenvalues --- 0.00323 0.00411 0.00625 0.00902 0.01607 Eigenvalues --- 0.02411 0.02741 0.03310 0.03951 0.04271 Eigenvalues --- 0.04372 0.04458 0.04628 0.04670 0.04691 Eigenvalues --- 0.04703 0.04788 0.04875 0.05023 0.05298 Eigenvalues --- 0.05403 0.05630 0.05995 0.06367 0.06534 Eigenvalues --- 0.06824 0.08931 0.09860 0.10295 0.10968 Eigenvalues --- 0.12172 0.12306 0.12543 0.12784 0.13118 Eigenvalues --- 0.13176 0.13976 0.14274 0.14463 0.14798 Eigenvalues --- 0.15221 0.15605 0.15975 0.17194 0.17511 Eigenvalues --- 0.18512 0.19031 0.20779 0.23579 0.25396 Eigenvalues --- 0.26493 0.27081 0.29561 0.29844 0.30186 Eigenvalues --- 0.31342 0.31992 0.32944 0.33113 0.33158 Eigenvalues --- 0.33201 0.33245 0.33348 0.33509 0.33569 Eigenvalues --- 0.34307 0.34453 0.34529 0.34752 0.35059 Eigenvalues --- 0.35379 0.37783 0.41880 Eigenvectors required to have negative eigenvalues: R17 R10 R7 D13 R5 1 -0.63203 0.58974 0.26236 0.13092 -0.12383 A50 D11 D34 D16 D35 1 0.10153 -0.09696 -0.08024 0.08002 -0.07955 RFO step: Lambda0=2.114386912D-07 Lambda=-6.12973748D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08722330 RMS(Int)= 0.00965928 Iteration 2 RMS(Cart)= 0.03397020 RMS(Int)= 0.00057266 Iteration 3 RMS(Cart)= 0.00075822 RMS(Int)= 0.00005403 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00005403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07472 0.00004 0.00000 0.00051 0.00051 2.07524 R2 2.07147 0.00001 0.00000 0.00013 0.00013 2.07160 R3 2.88352 -0.00027 0.00000 -0.00242 -0.00242 2.88109 R4 2.07126 0.00000 0.00000 0.00015 0.00015 2.07141 R5 2.74795 -0.00013 0.00000 -0.00111 -0.00111 2.74684 R6 2.07221 -0.00001 0.00000 0.00003 0.00003 2.07224 R7 2.29898 -0.00048 0.00000 0.00198 0.00198 2.30096 R8 2.85173 0.00006 0.00000 -0.00020 -0.00019 2.85154 R9 2.85588 -0.00007 0.00000 -0.00107 -0.00107 2.85481 R10 4.31303 -0.00019 0.00000 0.00227 0.00227 4.31530 R11 2.06437 -0.00001 0.00000 0.00024 0.00024 2.06461 R12 2.07917 -0.00001 0.00000 -0.00060 -0.00060 2.07857 R13 2.06581 -0.00001 0.00000 0.00003 0.00003 2.06583 R14 2.06454 0.00003 0.00000 -0.00012 -0.00012 2.06442 R15 2.06254 -0.00003 0.00000 -0.00021 -0.00021 2.06233 R16 2.07894 -0.00003 0.00000 0.00013 0.00013 2.07907 R17 2.86256 -0.00034 0.00000 -0.01319 -0.01319 2.84936 R18 2.59092 0.00004 0.00000 0.00089 0.00089 2.59182 R19 2.12246 0.00006 0.00000 -0.00187 -0.00187 2.12059 R20 2.92326 -0.00024 0.00000 -0.00238 -0.00238 2.92088 R21 2.12162 -0.00004 0.00000 -0.00056 -0.00056 2.12106 R22 2.07889 -0.00002 0.00000 0.00045 0.00045 2.07933 R23 2.89509 -0.00002 0.00000 -0.00011 -0.00011 2.89497 R24 2.07929 0.00004 0.00000 0.00030 0.00030 2.07959 R25 2.07500 0.00001 0.00000 0.00029 0.00029 2.07528 R26 2.07535 0.00001 0.00000 -0.00012 -0.00012 2.07524 R27 2.07316 -0.00001 0.00000 -0.00016 -0.00016 2.07301 A1 1.88157 0.00007 0.00000 -0.00025 -0.00025 1.88132 A2 1.95135 -0.00007 0.00000 -0.00034 -0.00034 1.95100 A3 1.88243 0.00000 0.00000 -0.00104 -0.00104 1.88138 A4 1.95646 -0.00002 0.00000 0.00115 0.00115 1.95762 A5 1.86732 0.00000 0.00000 -0.00028 -0.00028 1.86704 A6 1.92117 0.00002 0.00000 0.00067 0.00067 1.92183 A7 2.08079 0.00026 0.00000 0.00271 0.00288 2.08366 A8 1.94543 -0.00019 0.00000 0.00006 0.00013 1.94556 A9 1.89649 0.00025 0.00000 0.01203 0.01203 1.90852 A10 1.93535 0.00004 0.00000 -0.00171 -0.00192 1.93343 A11 1.75544 -0.00044 0.00000 -0.00839 -0.00846 1.74699 A12 1.82227 0.00005 0.00000 -0.00601 -0.00603 1.81624 A13 1.99977 -0.00016 0.00000 -0.00233 -0.00233 1.99744 A14 2.05097 0.00020 0.00000 0.00420 0.00420 2.05517 A15 1.88162 0.00003 0.00000 -0.00156 -0.00155 1.88007 A16 1.99666 -0.00004 0.00000 -0.00042 -0.00042 1.99624 A17 1.74427 0.00012 0.00000 0.00384 0.00384 1.74811 A18 1.73443 -0.00016 0.00000 -0.00431 -0.00430 1.73012 A19 1.96199 0.00001 0.00000 0.00095 0.00095 1.96295 A20 1.85058 0.00016 0.00000 -0.00426 -0.00426 1.84632 A21 1.95049 -0.00005 0.00000 -0.00049 -0.00049 1.95000 A22 1.90664 -0.00014 0.00000 0.00328 0.00328 1.90992 A23 1.90874 0.00001 0.00000 -0.00025 -0.00025 1.90848 A24 1.88262 0.00000 0.00000 0.00079 0.00079 1.88340 A25 1.94921 0.00000 0.00000 -0.00083 -0.00083 1.94838 A26 1.96219 -0.00004 0.00000 0.00020 0.00020 1.96239 A27 1.87295 0.00002 0.00000 0.00022 0.00022 1.87317 A28 1.90201 0.00001 0.00000 0.00038 0.00038 1.90239 A29 1.88977 -0.00001 0.00000 -0.00098 -0.00098 1.88879 A30 1.88513 0.00002 0.00000 0.00102 0.00102 1.88616 A31 1.88401 0.00035 0.00000 0.00216 0.00216 1.88616 A32 1.97580 0.00001 0.00000 -0.00774 -0.00774 1.96806 A33 1.97695 0.00005 0.00000 0.00686 0.00686 1.98381 A34 1.97854 -0.00003 0.00000 -0.00209 -0.00210 1.97644 A35 1.85740 -0.00015 0.00000 -0.00065 -0.00064 1.85676 A36 1.80701 0.00002 0.00000 0.00264 0.00264 1.80964 A37 1.85443 0.00009 0.00000 0.00107 0.00107 1.85550 A38 1.88068 0.00004 0.00000 0.00709 0.00709 1.88777 A39 1.99307 -0.00007 0.00000 -0.00177 -0.00178 1.99129 A40 1.89223 -0.00003 0.00000 -0.00520 -0.00520 1.88703 A41 1.92240 0.00007 0.00000 -0.00105 -0.00106 1.92135 A42 1.85231 -0.00003 0.00000 -0.00117 -0.00116 1.85115 A43 1.91746 0.00003 0.00000 0.00214 0.00213 1.91959 A44 1.93976 0.00002 0.00000 0.00061 0.00061 1.94037 A45 1.94046 -0.00002 0.00000 -0.00096 -0.00096 1.93949 A46 1.95668 -0.00001 0.00000 0.00034 0.00034 1.95703 A47 1.87187 -0.00000 0.00000 -0.00018 -0.00018 1.87169 A48 1.87630 0.00000 0.00000 -0.00060 -0.00060 1.87571 A49 1.87488 0.00001 0.00000 0.00077 0.00077 1.87565 A50 3.12559 -0.00093 0.00000 -0.05898 -0.05903 3.06656 A51 3.15861 -0.00019 0.00000 0.01390 0.01395 3.17256 D1 1.06748 0.00015 0.00000 0.00403 0.00398 1.07146 D2 -1.22267 0.00003 0.00000 0.00382 0.00386 -1.21881 D3 3.06177 -0.00007 0.00000 0.00399 0.00400 3.06577 D4 -1.04769 0.00013 0.00000 0.00377 0.00373 -1.04396 D5 2.94534 0.00001 0.00000 0.00357 0.00360 2.94895 D6 0.94660 -0.00010 0.00000 0.00374 0.00374 0.95034 D7 -3.12385 0.00013 0.00000 0.00293 0.00289 -3.12096 D8 0.86918 0.00001 0.00000 0.00273 0.00277 0.87195 D9 -1.12956 -0.00010 0.00000 0.00290 0.00291 -1.12666 D10 -3.09111 -0.00010 0.00000 -0.01272 -0.01272 -3.10383 D11 0.77260 -0.00008 0.00000 -0.01435 -0.01436 0.75824 D12 -1.16670 -0.00001 0.00000 -0.01019 -0.01019 -1.17690 D13 -0.79651 -0.00008 0.00000 -0.01175 -0.01172 -0.80824 D14 3.06719 -0.00007 0.00000 -0.01339 -0.01336 3.05384 D15 1.12789 0.00000 0.00000 -0.00922 -0.00919 1.11870 D16 1.12355 -0.00022 0.00000 -0.02305 -0.02308 1.10048 D17 -1.29592 -0.00021 0.00000 -0.02468 -0.02471 -1.32063 D18 3.04796 -0.00014 0.00000 -0.02052 -0.02055 3.02741 D19 1.74383 -0.00005 0.00000 -0.02800 -0.02790 1.71593 D20 -2.33716 0.00005 0.00000 -0.02196 -0.02239 -2.35956 D21 -0.33447 -0.00021 0.00000 -0.04073 -0.04040 -0.37487 D22 3.03903 0.00001 0.00000 0.01784 0.01784 3.05687 D23 -1.16193 -0.00005 0.00000 0.01967 0.01967 -1.14226 D24 0.88499 0.00002 0.00000 0.01782 0.01782 0.90281 D25 -0.80192 0.00010 0.00000 0.02140 0.02140 -0.78052 D26 1.28031 0.00004 0.00000 0.02323 0.02323 1.30354 D27 -2.95595 0.00011 0.00000 0.02138 0.02138 -2.93457 D28 1.03304 -0.00003 0.00000 0.01835 0.01836 1.05139 D29 3.11527 -0.00009 0.00000 0.02019 0.02018 3.13545 D30 -1.12100 -0.00001 0.00000 0.01834 0.01834 -1.10266 D31 -3.11766 0.00010 0.00000 0.03704 0.03704 -3.08062 D32 -0.97326 0.00008 0.00000 0.03705 0.03706 -0.93621 D33 1.09703 0.00010 0.00000 0.03857 0.03857 1.13560 D34 0.74480 0.00016 0.00000 0.03617 0.03617 0.78097 D35 2.88920 0.00014 0.00000 0.03619 0.03619 2.92539 D36 -1.32369 0.00016 0.00000 0.03770 0.03770 -1.28599 D37 -1.09627 0.00011 0.00000 0.03415 0.03415 -1.06212 D38 1.04812 0.00010 0.00000 0.03417 0.03416 1.08229 D39 3.11842 0.00011 0.00000 0.03568 0.03568 -3.12909 D40 2.00863 0.00042 0.00000 0.25571 0.25573 2.26436 D41 -2.15786 0.00027 0.00000 0.25418 0.25417 -1.90369 D42 -0.04302 0.00041 0.00000 0.25926 0.25925 0.21623 D43 0.93203 0.00029 0.00000 0.07985 0.07985 1.01187 D44 3.07364 0.00035 0.00000 0.08255 0.08255 -3.12699 D45 -1.06570 0.00031 0.00000 0.08021 0.08022 -0.98548 D46 3.11408 0.00022 0.00000 0.07405 0.07405 -3.09505 D47 -1.02749 0.00028 0.00000 0.07676 0.07676 -0.95073 D48 1.11636 0.00025 0.00000 0.07441 0.07442 1.19078 D49 -1.25135 0.00022 0.00000 0.07720 0.07719 -1.17416 D50 0.89026 0.00028 0.00000 0.07991 0.07990 0.97016 D51 3.03411 0.00025 0.00000 0.07756 0.07756 3.11167 D52 -1.04540 -0.00006 0.00000 -0.00174 -0.00174 -1.04714 D53 1.03840 -0.00006 0.00000 -0.00220 -0.00220 1.03620 D54 3.13743 -0.00007 0.00000 -0.00164 -0.00164 3.13578 D55 1.07333 -0.00001 0.00000 0.00546 0.00546 1.07879 D56 -3.12606 -0.00002 0.00000 0.00500 0.00500 -3.12106 D57 -1.02703 -0.00003 0.00000 0.00556 0.00555 -1.02148 D58 3.10771 0.00001 0.00000 0.00468 0.00468 3.11239 D59 -1.09168 0.00001 0.00000 0.00423 0.00423 -1.08745 D60 1.00735 -0.00000 0.00000 0.00478 0.00478 1.01213 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.556310 0.001800 NO RMS Displacement 0.117307 0.001200 NO Predicted change in Energy=-3.915379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248864 0.006161 -0.076491 2 1 0 -0.199152 -0.040042 1.019578 3 1 0 0.770940 -0.104927 -0.463031 4 6 0 -0.909967 1.292394 -0.559169 5 6 0 -0.302457 2.572186 -0.233720 6 6 0 -1.075520 3.772564 -0.722034 7 1 0 -0.636767 4.715810 -0.388220 8 1 0 -1.043503 3.722550 -1.820362 9 1 0 -2.123624 3.731580 -0.414028 10 6 0 1.196438 2.695833 -0.375976 11 1 0 1.552645 3.675292 -0.048544 12 1 0 1.732418 1.920665 0.174355 13 1 0 1.434607 2.582617 -1.444101 14 1 0 -1.982728 1.302045 -0.332038 15 1 0 -0.818910 -0.863634 -0.422944 16 1 0 -0.864568 1.337651 -1.775093 17 8 0 -0.860982 1.502853 -3.273830 18 6 0 -2.079635 1.091536 -3.750064 19 1 0 -2.553322 1.842207 -4.436631 20 6 0 -2.022538 -0.240076 -4.532762 21 1 0 -1.605593 -1.011193 -3.867724 22 6 0 -3.375340 -0.698456 -5.086567 23 1 0 -4.103919 -0.849778 -4.278915 24 1 0 -3.797630 0.050487 -5.769742 25 1 0 -3.296836 -1.642142 -5.640350 26 1 0 -1.299808 -0.123398 -5.354395 27 1 0 -2.845947 0.949811 -2.942293 28 17 0 -0.478038 2.870956 2.023388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098168 0.000000 3 H 1.096245 1.772968 0.000000 4 C 1.524608 2.184739 2.187966 0.000000 5 C 2.571395 2.899165 2.893388 1.453565 0.000000 6 C 3.909715 4.282195 4.302491 2.491019 1.508968 7 H 4.735867 4.979109 5.022623 3.438551 2.175030 8 H 4.181398 4.789080 4.447936 2.741186 2.095214 9 H 4.184185 4.470341 4.806214 2.728307 2.166416 10 C 3.068048 3.373463 2.834234 2.537743 1.510699 11 H 4.087632 4.244218 3.882386 3.464592 2.166227 12 H 2.766537 2.879191 2.331035 2.813357 2.175252 13 H 3.367871 3.951863 2.936979 2.818653 2.117198 14 H 2.179657 2.609445 3.095063 1.096585 2.108609 15 H 1.096142 1.772928 1.762063 2.162246 3.479567 16 H 2.244372 3.186064 2.545078 1.217613 2.053260 17 O 3.582981 4.609977 3.626115 2.723248 3.270733 18 C 4.245575 5.250349 4.512415 3.404451 4.208962 19 H 5.262359 6.233394 5.534578 4.247073 4.823249 20 C 4.802594 5.847498 4.938066 4.401787 5.417496 21 H 4.153212 5.177541 4.249842 4.091081 5.267329 22 C 5.947453 6.914238 6.238669 5.526200 6.609829 23 H 5.766667 6.631508 6.235384 5.350397 6.521085 24 H 6.708861 7.684536 7.004082 6.085311 7.015892 25 H 6.554660 7.517780 6.761247 6.334592 7.480542 26 H 5.383079 6.468842 5.311664 5.015041 5.872154 27 H 3.980972 4.866390 4.510109 3.089444 4.054357 28 Cl 3.559362 3.091815 4.074077 3.057453 2.283556 6 7 8 9 10 6 C 0.000000 7 H 1.092543 0.000000 8 H 1.099932 1.789701 0.000000 9 H 1.093193 1.783289 1.773279 0.000000 10 C 2.537892 2.727838 2.856175 3.478079 0.000000 11 H 2.714830 2.447771 3.143495 3.694821 1.092445 12 H 3.481028 3.707069 3.864120 4.300543 1.091340 13 H 2.870208 3.155311 2.753552 3.878425 1.100198 14 H 2.660561 3.669953 2.992674 2.434998 3.471552 15 H 4.652917 5.582524 4.799615 4.776856 4.090677 16 H 2.661247 3.658862 2.392031 3.027973 2.837240 17 O 3.421882 4.324362 2.659500 3.839265 3.748831 18 C 4.167148 5.149682 3.423383 4.254516 4.968993 19 H 4.439415 5.321693 3.558105 4.464942 5.592701 20 C 5.614247 6.607450 4.900819 5.722608 6.021648 21 H 5.749840 6.770829 5.188059 5.889844 5.812549 22 C 6.657953 7.673886 5.970834 6.559317 7.389995 23 H 6.571807 7.624593 6.026344 6.312509 7.476502 24 H 6.836892 7.792116 6.055317 6.710917 7.812252 25 H 7.644810 8.665125 6.960585 7.587342 8.168303 26 H 6.057028 6.965662 5.229378 6.320344 6.242112 27 H 4.003985 5.058312 3.492222 3.827808 5.096612 28 Cl 2.950801 3.040483 3.977359 3.064250 2.931124 11 12 13 14 15 11 H 0.000000 12 H 1.777841 0.000000 13 H 1.776360 1.773773 0.000000 14 H 4.267497 3.800189 3.815066 0.000000 15 H 5.134813 3.823397 4.242376 2.460264 0.000000 16 H 3.780008 3.299180 2.635470 1.825913 2.583805 17 O 4.576850 4.334774 3.127863 3.154802 3.705345 18 C 5.794006 5.533558 4.459897 3.425874 4.059784 19 H 6.282872 6.295627 5.040538 4.179119 5.141930 20 C 6.944081 6.397300 5.427640 4.475020 4.327603 21 H 6.820832 6.006373 5.294547 4.241978 3.536545 22 C 8.294359 7.786288 6.867939 5.342932 5.320901 23 H 8.388625 7.846642 7.105827 4.970677 5.065568 24 H 8.631151 8.331343 7.245630 5.867614 6.188427 25 H 9.113774 8.473357 7.605501 6.210740 5.828166 26 H 7.121699 6.628700 5.485429 5.265200 5.009832 27 H 5.928714 5.622942 4.820143 2.771759 3.707368 28 Cl 3.010570 3.034484 3.970496 3.205247 4.477488 16 17 18 19 20 16 H 0.000000 17 O 1.507818 0.000000 18 C 2.331839 1.371530 0.000000 19 H 3.192218 2.081174 1.122168 0.000000 20 C 3.381546 2.443752 1.545661 2.151018 0.000000 21 H 3.231917 2.688416 2.158710 3.060022 1.100336 22 C 4.627696 3.801812 2.582473 2.748290 1.531955 23 H 4.641914 4.130582 2.854139 3.110628 2.183649 24 H 5.120240 4.118598 2.848577 2.556511 2.183002 25 H 5.453009 4.628693 3.539457 3.760643 2.194624 26 H 3.890436 2.676941 2.158257 2.505433 1.100469 27 H 2.332089 2.087069 1.122415 1.764949 2.150215 28 Cl 4.114474 5.484421 6.250136 6.862724 7.419374 21 22 23 24 25 21 H 0.000000 22 C 2.171494 0.000000 23 H 2.537078 1.098193 0.000000 24 H 3.090285 1.098168 1.768291 0.000000 25 H 2.529941 1.096987 1.769951 1.769895 0.000000 26 H 1.758372 2.170312 3.089874 2.538083 2.525168 27 H 2.498086 2.755894 2.570520 3.115919 3.768426 28 Cl 7.144765 8.466790 8.167613 8.927912 9.329875 26 27 28 26 H 0.000000 27 H 3.059503 0.000000 28 Cl 8.004570 5.827159 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.650325 2.009138 0.446115 2 1 0 1.567205 2.526287 0.133289 3 1 0 0.634471 1.988892 1.542058 4 6 0 0.555199 0.611864 -0.156383 5 6 0 1.576323 -0.372732 0.160992 6 6 0 1.401499 -1.700214 -0.534861 7 1 0 2.229736 -2.385738 -0.340620 8 1 0 0.470797 -2.127931 -0.133982 9 1 0 1.277865 -1.578180 -1.614163 10 6 0 2.030452 -0.477074 1.598035 11 1 0 2.839809 -1.201746 1.713048 12 1 0 2.353161 0.483317 2.003660 13 1 0 1.170287 -0.825399 2.188984 14 1 0 0.376420 0.652239 -1.237543 15 1 0 -0.203378 2.617042 0.124912 16 1 0 -0.429476 0.048162 0.285474 17 8 0 -1.615496 -0.747612 0.768813 18 6 0 -2.611352 -0.638380 -0.167902 19 1 0 -3.036886 -1.632682 -0.467142 20 6 0 -3.806338 0.225825 0.294942 21 1 0 -3.427174 1.226658 0.550497 22 6 0 -4.933650 0.337833 -0.736323 23 1 0 -4.573482 0.789593 -1.670250 24 1 0 -5.339182 -0.651100 -0.988370 25 1 0 -5.766523 0.952402 -0.372993 26 1 0 -4.194797 -0.201030 1.231919 27 1 0 -2.260187 -0.196937 -1.138276 28 17 0 3.532974 0.324675 -0.787570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0045381 0.3636726 0.3511056 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 627.3034282223 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.64D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 0.003214 -0.001777 0.000365 Ang= 0.42 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13066707. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 4.73D-15 for 1549 248. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1621 181. Error on total polarization charges = 0.01110 SCF Done: E(RB3LYP) = -851.193560583 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0062 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221818 -0.000294766 0.000211295 2 1 -0.000045891 -0.000044037 0.000005888 3 1 -0.000017272 0.000006576 0.000016025 4 6 0.000052991 0.000234878 0.000171080 5 6 -0.000085843 0.000064858 0.000066258 6 6 0.000092593 0.000096862 0.000041670 7 1 0.000015890 0.000022564 0.000083688 8 1 -0.000023161 -0.000327227 0.000015040 9 1 -0.000042635 0.000011091 0.000017318 10 6 0.000025541 -0.000043309 -0.000096164 11 1 0.000009439 -0.000030397 0.000034673 12 1 0.000039329 -0.000037542 -0.000036831 13 1 -0.000017338 0.000020196 0.000012608 14 1 -0.000053851 -0.000060298 -0.000013341 15 1 -0.000032160 -0.000013568 -0.000029539 16 1 -0.000059636 0.000014021 -0.000040945 17 8 -0.000095904 0.000216411 -0.000751442 18 6 -0.000048973 0.000395072 0.000159865 19 1 0.000096034 0.000005631 0.000070958 20 6 0.000202735 -0.000215369 -0.000235683 21 1 -0.000079771 -0.000006399 0.000068135 22 6 0.000014759 -0.000083072 0.000019082 23 1 0.000028554 0.000003271 -0.000006563 24 1 0.000007175 -0.000016909 -0.000000978 25 1 0.000002550 -0.000020103 -0.000002083 26 1 -0.000072467 -0.000048424 0.000096774 27 1 -0.000127604 0.000053113 0.000011259 28 17 -0.000006902 0.000096875 0.000111955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751442 RMS 0.000133628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612841 RMS 0.000138327 Search for a saddle point. Step number 11 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02210 0.00052 0.00204 0.00211 0.00261 Eigenvalues --- 0.00323 0.00381 0.00630 0.00771 0.01610 Eigenvalues --- 0.02418 0.02652 0.03309 0.03951 0.04270 Eigenvalues --- 0.04355 0.04415 0.04517 0.04671 0.04684 Eigenvalues --- 0.04695 0.04745 0.04847 0.05026 0.05292 Eigenvalues --- 0.05403 0.05608 0.05923 0.06372 0.06511 Eigenvalues --- 0.06815 0.08923 0.09676 0.10297 0.10954 Eigenvalues --- 0.12170 0.12306 0.12544 0.12773 0.13119 Eigenvalues --- 0.13152 0.13972 0.14265 0.14454 0.14798 Eigenvalues --- 0.15223 0.15600 0.15975 0.17196 0.17503 Eigenvalues --- 0.18495 0.19008 0.20719 0.23579 0.25397 Eigenvalues --- 0.26494 0.27083 0.29561 0.29842 0.30184 Eigenvalues --- 0.31347 0.31992 0.32944 0.33113 0.33158 Eigenvalues --- 0.33200 0.33245 0.33348 0.33509 0.33570 Eigenvalues --- 0.34307 0.34453 0.34529 0.34751 0.35059 Eigenvalues --- 0.35379 0.37779 0.41880 Eigenvectors required to have negative eigenvalues: R17 R10 R7 R5 D13 1 0.62875 -0.59215 -0.26076 0.12370 -0.11784 A50 D11 D34 D35 D36 1 -0.11254 0.11192 0.08586 0.08535 0.08412 RFO step: Lambda0=1.107824309D-06 Lambda=-3.16313134D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09284786 RMS(Int)= 0.01839670 Iteration 2 RMS(Cart)= 0.07217600 RMS(Int)= 0.00249014 Iteration 3 RMS(Cart)= 0.00334071 RMS(Int)= 0.00003093 Iteration 4 RMS(Cart)= 0.00000625 RMS(Int)= 0.00003075 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07524 0.00001 0.00000 -0.00007 -0.00007 2.07516 R2 2.07160 -0.00003 0.00000 -0.00040 -0.00040 2.07120 R3 2.88109 0.00040 0.00000 0.00155 0.00155 2.88265 R4 2.07141 0.00003 0.00000 0.00020 0.00020 2.07161 R5 2.74684 -0.00004 0.00000 -0.00312 -0.00312 2.74372 R6 2.07224 0.00005 0.00000 0.00030 0.00030 2.07255 R7 2.30096 0.00061 0.00000 0.00740 0.00740 2.30835 R8 2.85154 -0.00022 0.00000 -0.00181 -0.00181 2.84973 R9 2.85481 0.00005 0.00000 -0.00160 -0.00160 2.85320 R10 4.31530 0.00012 0.00000 0.02991 0.02991 4.34520 R11 2.06461 0.00005 0.00000 0.00032 0.00032 2.06493 R12 2.07857 0.00000 0.00000 0.00017 0.00017 2.07874 R13 2.06583 0.00005 0.00000 0.00018 0.00018 2.06602 R14 2.06442 -0.00001 0.00000 -0.00042 -0.00042 2.06400 R15 2.06233 0.00003 0.00000 0.00008 0.00008 2.06241 R16 2.07907 -0.00002 0.00000 0.00047 0.00047 2.07954 R17 2.84936 0.00059 0.00000 0.00698 0.00698 2.85635 R18 2.59182 -0.00012 0.00000 0.00155 0.00155 2.59337 R19 2.12059 -0.00008 0.00000 -0.00426 -0.00426 2.11633 R20 2.92088 0.00039 0.00000 0.00173 0.00173 2.92260 R21 2.12106 0.00009 0.00000 0.00037 0.00037 2.12143 R22 2.07933 0.00002 0.00000 0.00019 0.00019 2.07953 R23 2.89497 -0.00002 0.00000 -0.00016 -0.00016 2.89481 R24 2.07959 -0.00012 0.00000 -0.00051 -0.00051 2.07908 R25 2.07528 -0.00003 0.00000 0.00001 0.00001 2.07529 R26 2.07524 -0.00002 0.00000 -0.00009 -0.00009 2.07515 R27 2.07301 0.00002 0.00000 0.00003 0.00003 2.07303 A1 1.88132 0.00000 0.00000 0.00058 0.00058 1.88190 A2 1.95100 0.00002 0.00000 -0.00179 -0.00179 1.94921 A3 1.88138 -0.00001 0.00000 0.00004 0.00004 1.88142 A4 1.95762 0.00001 0.00000 0.00135 0.00135 1.95896 A5 1.86704 0.00002 0.00000 0.00081 0.00081 1.86785 A6 1.92183 -0.00005 0.00000 -0.00088 -0.00088 1.92095 A7 2.08366 -0.00004 0.00000 0.00287 0.00297 2.08663 A8 1.94556 -0.00006 0.00000 -0.00011 -0.00010 1.94546 A9 1.90852 0.00010 0.00000 0.00880 0.00880 1.91732 A10 1.93343 0.00009 0.00000 0.00297 0.00285 1.93628 A11 1.74699 -0.00005 0.00000 -0.01151 -0.01153 1.73546 A12 1.81624 -0.00003 0.00000 -0.00498 -0.00498 1.81126 A13 1.99744 -0.00009 0.00000 -0.00223 -0.00223 1.99521 A14 2.05517 -0.00013 0.00000 -0.00062 -0.00062 2.05455 A15 1.88007 0.00015 0.00000 0.00205 0.00205 1.88211 A16 1.99624 0.00016 0.00000 0.00319 0.00319 1.99944 A17 1.74811 -0.00005 0.00000 -0.00008 -0.00008 1.74804 A18 1.73012 0.00000 0.00000 -0.00224 -0.00224 1.72788 A19 1.96295 0.00003 0.00000 0.00292 0.00293 1.96587 A20 1.84632 -0.00039 0.00000 -0.01195 -0.01196 1.83436 A21 1.95000 0.00006 0.00000 0.00016 0.00015 1.95015 A22 1.90992 0.00023 0.00000 0.00905 0.00906 1.91898 A23 1.90848 -0.00001 0.00000 0.00045 0.00044 1.90893 A24 1.88340 0.00008 0.00000 -0.00081 -0.00084 1.88257 A25 1.94838 0.00001 0.00000 0.00096 0.00096 1.94933 A26 1.96239 0.00004 0.00000 0.00158 0.00158 1.96397 A27 1.87317 -0.00003 0.00000 -0.00350 -0.00350 1.86966 A28 1.90239 -0.00002 0.00000 0.00051 0.00051 1.90290 A29 1.88879 0.00001 0.00000 0.00023 0.00023 1.88902 A30 1.88616 -0.00001 0.00000 0.00010 0.00010 1.88626 A31 1.88616 -0.00012 0.00000 -0.00652 -0.00652 1.87964 A32 1.96806 0.00005 0.00000 -0.01137 -0.01137 1.95669 A33 1.98381 -0.00051 0.00000 0.00161 0.00161 1.98542 A34 1.97644 0.00022 0.00000 0.00296 0.00296 1.97940 A35 1.85676 0.00036 0.00000 0.00522 0.00522 1.86198 A36 1.80964 -0.00007 0.00000 0.00379 0.00379 1.81344 A37 1.85550 0.00001 0.00000 -0.00147 -0.00147 1.85403 A38 1.88777 -0.00012 0.00000 -0.00234 -0.00234 1.88543 A39 1.99129 0.00028 0.00000 0.00273 0.00273 1.99402 A40 1.88703 -0.00004 0.00000 -0.00010 -0.00010 1.88693 A41 1.92135 -0.00011 0.00000 -0.00256 -0.00256 1.91879 A42 1.85115 0.00006 0.00000 0.00002 0.00002 1.85118 A43 1.91959 -0.00007 0.00000 0.00204 0.00204 1.92163 A44 1.94037 -0.00002 0.00000 -0.00084 -0.00084 1.93953 A45 1.93949 0.00002 0.00000 0.00126 0.00126 1.94076 A46 1.95703 -0.00001 0.00000 -0.00031 -0.00031 1.95671 A47 1.87169 0.00001 0.00000 0.00004 0.00004 1.87173 A48 1.87571 0.00001 0.00000 -0.00028 -0.00028 1.87543 A49 1.87565 -0.00000 0.00000 0.00013 0.00013 1.87578 A50 3.06656 0.00039 0.00000 -0.03888 -0.03890 3.02766 A51 3.17256 -0.00007 0.00000 0.00614 0.00617 3.17873 D1 1.07146 0.00005 0.00000 0.00360 0.00358 1.07504 D2 -1.21881 0.00002 0.00000 -0.00375 -0.00373 -1.22255 D3 3.06577 0.00004 0.00000 -0.00285 -0.00284 3.06292 D4 -1.04396 0.00002 0.00000 0.00318 0.00316 -1.04081 D5 2.94895 -0.00001 0.00000 -0.00417 -0.00415 2.94479 D6 0.95034 0.00001 0.00000 -0.00327 -0.00326 0.94708 D7 -3.12096 0.00002 0.00000 0.00189 0.00187 -3.11910 D8 0.87195 -0.00001 0.00000 -0.00546 -0.00544 0.86650 D9 -1.12666 0.00001 0.00000 -0.00456 -0.00455 -1.13121 D10 -3.10383 0.00005 0.00000 -0.00241 -0.00241 -3.10624 D11 0.75824 0.00006 0.00000 -0.00415 -0.00415 0.75409 D12 -1.17690 0.00003 0.00000 -0.00241 -0.00241 -1.17931 D13 -0.80824 0.00001 0.00000 0.00354 0.00357 -0.80467 D14 3.05384 0.00003 0.00000 0.00181 0.00183 3.05566 D15 1.11870 -0.00001 0.00000 0.00355 0.00357 1.12227 D16 1.10048 -0.00002 0.00000 -0.00641 -0.00643 1.09405 D17 -1.32063 -0.00000 0.00000 -0.00815 -0.00817 -1.32880 D18 3.02741 -0.00004 0.00000 -0.00641 -0.00643 3.02098 D19 1.71593 -0.00012 0.00000 -0.04506 -0.04498 1.67095 D20 -2.35956 -0.00015 0.00000 -0.04467 -0.04492 -2.40448 D21 -0.37487 -0.00001 0.00000 -0.05334 -0.05317 -0.42804 D22 3.05687 0.00011 0.00000 0.05223 0.05224 3.10910 D23 -1.14226 0.00017 0.00000 0.05730 0.05728 -1.08498 D24 0.90281 0.00006 0.00000 0.04933 0.04933 0.95215 D25 -0.78052 -0.00002 0.00000 0.05240 0.05241 -0.72811 D26 1.30354 0.00004 0.00000 0.05747 0.05745 1.36099 D27 -2.93457 -0.00007 0.00000 0.04950 0.04950 -2.88507 D28 1.05139 0.00000 0.00000 0.05079 0.05079 1.10218 D29 3.13545 0.00006 0.00000 0.05585 0.05584 -3.09190 D30 -1.10266 -0.00005 0.00000 0.04788 0.04789 -1.05477 D31 -3.08062 -0.00006 0.00000 0.02373 0.02373 -3.05689 D32 -0.93621 -0.00005 0.00000 0.02628 0.02628 -0.90993 D33 1.13560 -0.00006 0.00000 0.02508 0.02508 1.16068 D34 0.78097 0.00005 0.00000 0.02415 0.02415 0.80512 D35 2.92539 0.00007 0.00000 0.02670 0.02670 2.95209 D36 -1.28599 0.00006 0.00000 0.02550 0.02550 -1.26049 D37 -1.06212 0.00006 0.00000 0.02446 0.02446 -1.03767 D38 1.08229 0.00008 0.00000 0.02701 0.02701 1.10930 D39 -3.12909 0.00007 0.00000 0.02581 0.02581 -3.10328 D40 2.26436 0.00027 0.00000 0.31889 0.31889 2.58325 D41 -1.90369 0.00039 0.00000 0.31832 0.31832 -1.58536 D42 0.21623 0.00018 0.00000 0.31990 0.31991 0.53614 D43 1.01187 0.00000 0.00000 0.00712 0.00712 1.01900 D44 -3.12699 -0.00005 0.00000 0.00393 0.00393 -3.12306 D45 -0.98548 0.00002 0.00000 0.00833 0.00834 -0.97715 D46 -3.09505 -0.00001 0.00000 -0.00249 -0.00249 -3.09754 D47 -0.95073 -0.00006 0.00000 -0.00568 -0.00568 -0.95641 D48 1.19078 0.00000 0.00000 -0.00127 -0.00128 1.18950 D49 -1.17416 0.00006 0.00000 0.00335 0.00335 -1.17081 D50 0.97016 0.00001 0.00000 0.00015 0.00015 0.97031 D51 3.11167 0.00007 0.00000 0.00456 0.00456 3.11623 D52 -1.04714 0.00004 0.00000 0.02170 0.02170 -1.02544 D53 1.03620 0.00005 0.00000 0.02202 0.02203 1.05823 D54 3.13578 0.00006 0.00000 0.02285 0.02285 -3.12455 D55 1.07879 -0.00001 0.00000 0.01864 0.01864 1.09743 D56 -3.12106 0.00000 0.00000 0.01897 0.01897 -3.10209 D57 -1.02148 0.00001 0.00000 0.01980 0.01980 -1.00168 D58 3.11239 -0.00005 0.00000 0.01837 0.01836 3.13076 D59 -1.08745 -0.00003 0.00000 0.01870 0.01869 -1.06876 D60 1.01213 -0.00003 0.00000 0.01952 0.01952 1.03165 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.655261 0.001800 NO RMS Displacement 0.160907 0.001200 NO Predicted change in Energy=-2.130073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232990 -0.037808 -0.214073 2 1 0 -0.186585 -0.135255 0.878739 3 1 0 0.789058 -0.117909 -0.601751 4 6 0 -0.910163 1.262432 -0.635676 5 6 0 -0.322031 2.533294 -0.252181 6 6 0 -1.112880 3.740621 -0.689230 7 1 0 -0.663210 4.680100 -0.358776 8 1 0 -1.121755 3.694915 -1.788267 9 1 0 -2.148875 3.692956 -0.343222 10 6 0 1.174709 2.682455 -0.383207 11 1 0 1.520780 3.640929 0.009873 12 1 0 1.720097 1.877061 0.111772 13 1 0 1.411249 2.645189 -1.457283 14 1 0 -1.984414 1.245271 -0.415354 15 1 0 -0.792144 -0.896513 -0.603604 16 1 0 -0.864233 1.379082 -1.850752 17 8 0 -0.876758 1.688025 -3.330304 18 6 0 -2.069158 1.239001 -3.840118 19 1 0 -2.427715 1.870686 -4.692534 20 6 0 -2.016325 -0.217266 -4.358181 21 1 0 -1.709552 -0.864895 -3.523057 22 6 0 -3.334720 -0.721548 -4.953288 23 1 0 -4.146740 -0.671555 -4.215613 24 1 0 -3.639851 -0.113067 -5.814982 25 1 0 -3.262934 -1.761954 -5.293601 26 1 0 -1.213085 -0.285012 -5.106950 27 1 0 -2.913386 1.278691 -3.101225 28 17 0 -0.504986 2.733625 2.031140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098130 0.000000 3 H 1.096034 1.773142 0.000000 4 C 1.525430 2.184159 2.189485 0.000000 5 C 2.572925 2.901462 2.895789 1.451915 0.000000 6 C 3.908517 4.282402 4.302705 2.487043 1.508010 7 H 4.739692 4.994623 5.018865 3.437748 2.176360 8 H 4.147434 4.760008 4.426811 2.700039 2.085301 9 H 4.195938 4.472021 4.818815 2.743607 2.165748 10 C 3.067581 3.374185 2.835229 2.535132 1.509850 11 H 4.081539 4.234335 3.877932 3.461714 2.165983 12 H 2.754532 2.876299 2.314272 2.802627 2.175636 13 H 3.383425 3.967486 2.958676 2.824183 2.114013 14 H 2.180434 2.610118 3.095989 1.096746 2.109300 15 H 1.096249 1.773008 1.762506 2.162407 3.479667 16 H 2.254942 3.194143 2.556239 1.221527 2.044900 17 O 3.619921 4.638613 3.671694 2.728235 3.239913 18 C 4.260277 5.263105 4.527430 3.407678 4.195347 19 H 5.340017 6.331315 5.571054 4.373904 4.958799 20 C 4.515099 5.547973 4.689436 4.155736 5.224504 21 H 3.716676 4.714617 3.916002 3.674441 4.916455 22 C 5.705119 6.653347 6.025429 5.334457 6.463025 23 H 5.633063 6.474788 6.142363 5.199201 6.372460 24 H 6.556108 7.532028 6.840544 6.014018 6.996850 25 H 6.160750 7.085750 6.413656 6.031477 7.246653 26 H 4.996193 6.074916 4.932881 4.741165 5.683802 27 H 4.153714 5.027405 4.680379 3.176806 4.050456 28 Cl 3.577123 3.108035 4.091199 3.072537 2.299383 6 7 8 9 10 6 C 0.000000 7 H 1.092714 0.000000 8 H 1.100023 1.795633 0.000000 9 H 1.093288 1.783787 1.772889 0.000000 10 C 2.538982 2.714614 2.876285 3.474035 0.000000 11 H 2.726693 2.446547 3.196751 3.686971 1.092222 12 H 3.484282 3.709258 3.871804 4.298074 1.091381 13 H 2.856765 3.106600 2.761809 3.874717 1.100445 14 H 2.657321 3.680602 2.937657 2.454264 3.470820 15 H 4.649002 5.583474 4.753240 4.792885 4.089755 16 H 2.643449 3.628101 2.330945 3.045811 2.830150 17 O 3.353234 4.222333 2.542737 3.815847 3.725961 18 C 4.135295 5.092896 3.337541 4.272767 4.955448 19 H 4.609978 5.457815 3.669893 4.723869 5.675097 20 C 5.471954 6.466092 4.765488 5.606006 5.864426 21 H 5.440347 6.469503 4.913947 5.574797 5.546288 22 C 6.559704 7.577882 5.866832 6.492055 7.266899 23 H 6.411473 7.459919 5.840258 6.167320 7.365768 24 H 6.892738 7.848887 6.087362 6.830006 7.778118 25 H 7.490080 8.521216 6.830039 7.450062 7.972290 26 H 5.977626 6.892014 5.182839 6.276387 6.068045 27 H 3.888526 4.914662 3.282063 3.744293 5.105947 28 Cl 2.963780 3.086341 3.986522 3.043071 2.941610 11 12 13 14 15 11 H 0.000000 12 H 1.778016 0.000000 13 H 1.776525 1.774075 0.000000 14 H 4.266894 3.794790 3.817842 0.000000 15 H 5.129752 3.809965 4.257624 2.458492 0.000000 16 H 3.777057 3.283024 2.633565 1.825673 2.595941 17 O 4.551791 4.315933 3.107949 3.149582 3.757910 18 C 5.786134 5.512079 4.446178 3.425818 4.082427 19 H 6.390384 6.347105 5.079798 4.345335 5.201137 20 C 6.817380 6.190923 5.325140 4.205463 4.007099 21 H 6.574123 5.700245 5.131034 3.766453 3.060366 22 C 8.200003 7.613066 6.788313 5.126845 5.041334 23 H 8.280884 7.722790 7.035654 4.774081 4.934626 24 H 8.640228 8.235052 7.218804 5.808747 5.990132 25 H 8.955551 8.203115 7.482529 5.871568 5.371207 26 H 7.004920 6.364996 5.365937 4.994776 4.564127 27 H 5.909393 5.670146 4.824140 2.842184 3.933102 28 Cl 3.002075 3.060829 3.981065 3.223234 4.494690 16 17 18 19 20 16 H 0.000000 17 O 1.511514 0.000000 18 C 2.330031 1.372352 0.000000 19 H 3.280530 2.072319 1.119911 0.000000 20 C 3.187921 2.446482 1.546575 2.154199 0.000000 21 H 2.923457 2.692229 2.157828 3.060529 1.100439 22 C 4.487948 3.805482 2.585449 2.758682 1.531868 23 H 4.535696 4.128459 2.847380 3.105719 2.182974 24 H 5.064157 4.129436 2.862736 2.581558 2.183796 25 H 5.241477 4.631493 3.541673 3.775572 2.194335 26 H 3.673382 2.676278 2.158782 2.508804 1.100200 27 H 2.402663 2.089948 1.122612 1.765955 2.150010 28 Cl 4.127098 5.475087 6.257173 7.046230 7.198286 21 22 23 24 25 21 H 0.000000 22 C 2.169626 0.000000 23 H 2.541043 1.098198 0.000000 24 H 3.089372 1.098122 1.768283 0.000000 25 H 2.520424 1.097001 1.769785 1.769952 0.000000 26 H 1.758255 2.171523 3.090345 2.533786 2.533393 27 H 2.494418 2.758372 2.562516 3.135159 3.764866 28 Cl 6.726770 8.290226 7.992469 8.915866 9.025982 26 27 28 26 H 0.000000 27 H 3.059268 0.000000 28 Cl 7.782410 5.853067 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.553477 1.957264 0.581521 2 1 0 1.451416 2.518737 0.291102 3 1 0 0.549861 1.872069 1.674233 4 6 0 0.493876 0.595821 -0.103941 5 6 0 1.542101 -0.377601 0.144514 6 6 0 1.391857 -1.663149 -0.629363 7 1 0 2.211546 -2.362262 -0.446676 8 1 0 0.443184 -2.097902 -0.281428 9 1 0 1.303205 -1.480977 -1.703716 10 6 0 2.014114 -0.553456 1.567864 11 1 0 2.858294 -1.243635 1.630819 12 1 0 2.292114 0.392381 2.036075 13 1 0 1.175453 -0.982497 2.136679 14 1 0 0.298374 0.695687 -1.178491 15 1 0 -0.321138 2.556873 0.303528 16 1 0 -0.467149 -0.034953 0.309199 17 8 0 -1.592925 -0.954158 0.724366 18 6 0 -2.622026 -0.782377 -0.167145 19 1 0 -3.207439 -1.724491 -0.321787 20 6 0 -3.636261 0.306455 0.254359 21 1 0 -3.089998 1.254924 0.368235 22 6 0 -4.803799 0.489824 -0.720243 23 1 0 -4.444149 0.755848 -1.723200 24 1 0 -5.387915 -0.434846 -0.818557 25 1 0 -5.491404 1.280977 -0.396687 26 1 0 -4.015591 0.051539 1.255142 27 1 0 -2.276784 -0.506869 -1.199212 28 17 0 3.485970 0.428587 -0.782093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9309213 0.3783170 0.3622062 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 629.8621887460 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.64D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999586 -0.028778 -0.000062 -0.000808 Ang= -3.30 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12829872. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 341. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1535 222. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 341. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2063 732. Error on total polarization charges = 0.01114 SCF Done: E(RB3LYP) = -851.193446501 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0062 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207714 0.000188823 0.000010364 2 1 0.000066541 -0.000029939 -0.000037534 3 1 0.000006684 0.000006898 0.000020658 4 6 0.000278736 0.000132464 0.000329032 5 6 0.000058715 -0.000230850 0.000049053 6 6 -0.000301118 -0.000210311 0.000152503 7 1 -0.000020624 -0.000003052 -0.000010993 8 1 0.000266267 0.000741638 -0.000208274 9 1 0.000047407 -0.000018568 -0.000000466 10 6 0.000042611 0.000057269 -0.000250534 11 1 -0.000036734 -0.000004424 -0.000015741 12 1 0.000035167 0.000006850 0.000027504 13 1 0.000159674 0.000017663 0.000076305 14 1 0.000032450 0.000109015 -0.000069816 15 1 0.000053450 -0.000049189 0.000016921 16 1 -0.000202085 0.000450016 0.000151827 17 8 0.000141420 -0.000794104 -0.000507726 18 6 0.000232087 -0.000447758 0.000448030 19 1 -0.000226302 0.000062511 -0.000010157 20 6 0.000014448 0.000359394 -0.000073158 21 1 -0.000212243 -0.000242594 -0.000193305 22 6 -0.000019142 0.000047367 -0.000033230 23 1 0.000004319 -0.000016744 0.000006149 24 1 -0.000001133 0.000052407 0.000027483 25 1 0.000035869 0.000027301 -0.000045991 26 1 0.000004910 -0.000006005 0.000021070 27 1 -0.000073503 -0.000105240 -0.000240515 28 17 -0.000180159 -0.000100835 0.000360542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794104 RMS 0.000204741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001302845 RMS 0.000309610 Search for a saddle point. Step number 12 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02204 0.00153 0.00213 0.00251 0.00274 Eigenvalues --- 0.00317 0.00391 0.00554 0.00775 0.01613 Eigenvalues --- 0.02422 0.02667 0.03311 0.03951 0.04274 Eigenvalues --- 0.04358 0.04407 0.04578 0.04671 0.04686 Eigenvalues --- 0.04696 0.04746 0.04861 0.05027 0.05295 Eigenvalues --- 0.05401 0.05627 0.05924 0.06393 0.06517 Eigenvalues --- 0.06818 0.08903 0.09656 0.10299 0.10945 Eigenvalues --- 0.12170 0.12306 0.12544 0.12777 0.13118 Eigenvalues --- 0.13161 0.13977 0.14267 0.14450 0.14800 Eigenvalues --- 0.15230 0.15600 0.15974 0.17201 0.17503 Eigenvalues --- 0.18511 0.19013 0.20760 0.23583 0.25397 Eigenvalues --- 0.26493 0.27085 0.29562 0.29842 0.30185 Eigenvalues --- 0.31342 0.31992 0.32945 0.33113 0.33157 Eigenvalues --- 0.33200 0.33245 0.33349 0.33509 0.33571 Eigenvalues --- 0.34307 0.34453 0.34529 0.34751 0.35059 Eigenvalues --- 0.35379 0.37785 0.41886 Eigenvectors required to have negative eigenvalues: R17 R10 R7 R5 D13 1 0.62929 -0.59165 -0.26085 0.12383 -0.11961 A50 D11 D34 D35 D36 1 -0.11042 0.11026 0.08506 0.08448 0.08318 RFO step: Lambda0=3.624147782D-06 Lambda=-4.71336448D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07675885 RMS(Int)= 0.00245332 Iteration 2 RMS(Cart)= 0.00377184 RMS(Int)= 0.00002531 Iteration 3 RMS(Cart)= 0.00001094 RMS(Int)= 0.00002460 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07516 -0.00004 0.00000 -0.00014 -0.00014 2.07502 R2 2.07120 0.00001 0.00000 0.00014 0.00014 2.07134 R3 2.88265 -0.00012 0.00000 -0.00010 -0.00010 2.88255 R4 2.07161 0.00000 0.00000 -0.00010 -0.00010 2.07151 R5 2.74372 0.00029 0.00000 0.00192 0.00192 2.74564 R6 2.07255 -0.00005 0.00000 -0.00006 -0.00006 2.07249 R7 2.30835 0.00035 0.00000 -0.00724 -0.00724 2.30111 R8 2.84973 0.00043 0.00000 0.00123 0.00123 2.85095 R9 2.85320 0.00023 0.00000 0.00104 0.00104 2.85425 R10 4.34520 0.00036 0.00000 -0.01241 -0.01241 4.33279 R11 2.06493 -0.00002 0.00000 -0.00018 -0.00018 2.06475 R12 2.07874 0.00017 0.00000 0.00012 0.00012 2.07886 R13 2.06602 -0.00004 0.00000 -0.00015 -0.00015 2.06586 R14 2.06400 -0.00002 0.00000 0.00020 0.00020 2.06421 R15 2.06241 0.00002 0.00000 -0.00001 -0.00001 2.06240 R16 2.07954 -0.00004 0.00000 -0.00018 -0.00018 2.07936 R17 2.85635 0.00035 0.00000 0.00909 0.00909 2.86543 R18 2.59337 0.00036 0.00000 -0.00211 -0.00211 2.59126 R19 2.11633 0.00012 0.00000 0.00297 0.00297 2.11929 R20 2.92260 -0.00013 0.00000 -0.00005 -0.00005 2.92255 R21 2.12143 -0.00010 0.00000 0.00012 0.00012 2.12155 R22 2.07953 -0.00007 0.00000 -0.00000 -0.00000 2.07952 R23 2.89481 -0.00003 0.00000 0.00014 0.00014 2.89495 R24 2.07908 -0.00001 0.00000 -0.00003 -0.00003 2.07904 R25 2.07529 0.00000 0.00000 0.00001 0.00001 2.07530 R26 2.07515 0.00001 0.00000 0.00001 0.00001 2.07516 R27 2.07303 -0.00001 0.00000 0.00002 0.00002 2.07305 A1 1.88190 -0.00005 0.00000 -0.00010 -0.00010 1.88180 A2 1.94921 0.00009 0.00000 0.00109 0.00109 1.95030 A3 1.88142 -0.00006 0.00000 0.00017 0.00017 1.88159 A4 1.95896 -0.00006 0.00000 -0.00097 -0.00097 1.95800 A5 1.86785 -0.00004 0.00000 -0.00054 -0.00054 1.86731 A6 1.92095 0.00011 0.00000 0.00030 0.00030 1.92125 A7 2.08663 -0.00060 0.00000 -0.00274 -0.00264 2.08400 A8 1.94546 0.00047 0.00000 -0.00058 -0.00063 1.94483 A9 1.91732 -0.00067 0.00000 -0.00716 -0.00718 1.91014 A10 1.93628 -0.00019 0.00000 -0.00258 -0.00265 1.93363 A11 1.73546 0.00130 0.00000 0.01558 0.01558 1.75103 A12 1.81126 -0.00024 0.00000 -0.00094 -0.00095 1.81031 A13 1.99521 0.00061 0.00000 0.00290 0.00290 1.99811 A14 2.05455 0.00009 0.00000 0.00198 0.00198 2.05653 A15 1.88211 -0.00047 0.00000 -0.00461 -0.00461 1.87750 A16 1.99944 -0.00053 0.00000 -0.00209 -0.00210 1.99734 A17 1.74804 -0.00009 0.00000 -0.00184 -0.00184 1.74620 A18 1.72788 0.00027 0.00000 0.00226 0.00226 1.73014 A19 1.96587 -0.00016 0.00000 -0.00246 -0.00246 1.96342 A20 1.83436 0.00075 0.00000 0.01000 0.00999 1.84435 A21 1.95015 -0.00009 0.00000 -0.00007 -0.00008 1.95007 A22 1.91898 -0.00046 0.00000 -0.00752 -0.00751 1.91147 A23 1.90893 0.00002 0.00000 -0.00030 -0.00030 1.90863 A24 1.88257 -0.00005 0.00000 0.00056 0.00054 1.88311 A25 1.94933 -0.00010 0.00000 -0.00103 -0.00103 1.94830 A26 1.96397 0.00003 0.00000 -0.00064 -0.00064 1.96333 A27 1.86966 0.00026 0.00000 0.00350 0.00350 1.87316 A28 1.90290 0.00000 0.00000 -0.00036 -0.00036 1.90253 A29 1.88902 -0.00008 0.00000 -0.00070 -0.00070 1.88832 A30 1.88626 -0.00010 0.00000 -0.00071 -0.00071 1.88556 A31 1.87964 0.00096 0.00000 0.00691 0.00691 1.88655 A32 1.95669 -0.00026 0.00000 0.00566 0.00566 1.96235 A33 1.98542 0.00089 0.00000 0.00015 0.00015 1.98557 A34 1.97940 -0.00005 0.00000 0.00064 0.00064 1.98004 A35 1.86198 -0.00056 0.00000 -0.00419 -0.00420 1.85778 A36 1.81344 -0.00002 0.00000 -0.00352 -0.00353 1.80991 A37 1.85403 -0.00010 0.00000 0.00048 0.00048 1.85451 A38 1.88543 0.00041 0.00000 0.00306 0.00306 1.88849 A39 1.99402 -0.00033 0.00000 -0.00156 -0.00156 1.99246 A40 1.88693 0.00001 0.00000 -0.00056 -0.00056 1.88637 A41 1.91879 -0.00012 0.00000 0.00008 0.00008 1.91886 A42 1.85118 -0.00004 0.00000 0.00028 0.00028 1.85146 A43 1.92163 0.00010 0.00000 -0.00111 -0.00112 1.92051 A44 1.93953 0.00001 0.00000 0.00025 0.00025 1.93978 A45 1.94076 -0.00004 0.00000 -0.00054 -0.00054 1.94022 A46 1.95671 -0.00002 0.00000 0.00009 0.00009 1.95681 A47 1.87173 0.00001 0.00000 -0.00000 -0.00000 1.87172 A48 1.87543 0.00002 0.00000 0.00017 0.00017 1.87560 A49 1.87578 0.00002 0.00000 0.00004 0.00004 1.87582 A50 3.02766 0.00116 0.00000 0.03755 0.03756 3.06522 A51 3.17873 0.00041 0.00000 0.00190 0.00194 3.18068 D1 1.07504 -0.00044 0.00000 0.00045 0.00043 1.07547 D2 -1.22255 -0.00005 0.00000 0.00789 0.00789 -1.21466 D3 3.06292 0.00037 0.00000 0.01364 0.01365 3.07658 D4 -1.04081 -0.00039 0.00000 0.00047 0.00046 -1.04035 D5 2.94479 -0.00001 0.00000 0.00792 0.00792 2.95271 D6 0.94708 0.00042 0.00000 0.01367 0.01368 0.96076 D7 -3.11910 -0.00037 0.00000 0.00157 0.00156 -3.11754 D8 0.86650 0.00001 0.00000 0.00901 0.00901 0.87552 D9 -1.13121 0.00043 0.00000 0.01476 0.01478 -1.11643 D10 -3.10624 0.00001 0.00000 -0.00013 -0.00012 -3.10636 D11 0.75409 0.00000 0.00000 -0.00291 -0.00290 0.75119 D12 -1.17931 -0.00006 0.00000 -0.00365 -0.00365 -1.18295 D13 -0.80467 -0.00008 0.00000 -0.00667 -0.00665 -0.81132 D14 3.05566 -0.00009 0.00000 -0.00944 -0.00944 3.04623 D15 1.12227 -0.00016 0.00000 -0.01019 -0.01018 1.11209 D16 1.09405 0.00019 0.00000 -0.00132 -0.00134 1.09271 D17 -1.32880 0.00018 0.00000 -0.00410 -0.00412 -1.33293 D18 3.02098 0.00012 0.00000 -0.00485 -0.00486 3.01612 D19 1.67095 0.00001 0.00000 0.03292 0.03308 1.70403 D20 -2.40448 -0.00002 0.00000 0.03894 0.03876 -2.36572 D21 -0.42804 0.00027 0.00000 0.04616 0.04619 -0.38185 D22 3.10910 -0.00034 0.00000 -0.03985 -0.03985 3.06926 D23 -1.08498 -0.00051 0.00000 -0.04399 -0.04400 -1.12898 D24 0.95215 -0.00018 0.00000 -0.03754 -0.03754 0.91461 D25 -0.72811 -0.00009 0.00000 -0.03554 -0.03553 -0.76364 D26 1.36099 -0.00025 0.00000 -0.03968 -0.03969 1.32131 D27 -2.88507 0.00008 0.00000 -0.03323 -0.03322 -2.91829 D28 1.10218 0.00001 0.00000 -0.03456 -0.03455 1.06763 D29 -3.09190 -0.00016 0.00000 -0.03870 -0.03871 -3.13060 D30 -1.05477 0.00017 0.00000 -0.03225 -0.03224 -1.08701 D31 -3.05689 0.00028 0.00000 -0.00828 -0.00828 -3.06518 D32 -0.90993 0.00023 0.00000 -0.01001 -0.01001 -0.91994 D33 1.16068 0.00028 0.00000 -0.00901 -0.00901 1.15167 D34 0.80512 -0.00018 0.00000 -0.01305 -0.01305 0.79207 D35 2.95209 -0.00024 0.00000 -0.01479 -0.01478 2.93730 D36 -1.26049 -0.00018 0.00000 -0.01378 -0.01378 -1.27427 D37 -1.03767 -0.00007 0.00000 -0.01152 -0.01152 -1.04919 D38 1.10930 -0.00012 0.00000 -0.01325 -0.01325 1.09605 D39 -3.10328 -0.00007 0.00000 -0.01225 -0.01225 -3.11552 D40 2.58325 -0.00055 0.00000 -0.16372 -0.16372 2.41953 D41 -1.58536 -0.00083 0.00000 -0.16484 -0.16484 -1.75021 D42 0.53614 -0.00031 0.00000 -0.16358 -0.16358 0.37256 D43 1.01900 0.00035 0.00000 0.00468 0.00468 1.02368 D44 -3.12306 0.00027 0.00000 0.00600 0.00600 -3.11706 D45 -0.97715 0.00018 0.00000 0.00308 0.00309 -0.97406 D46 -3.09754 0.00018 0.00000 0.00892 0.00892 -3.08862 D47 -0.95641 0.00011 0.00000 0.01024 0.01024 -0.94617 D48 1.18950 0.00001 0.00000 0.00733 0.00733 1.19683 D49 -1.17081 -0.00012 0.00000 0.00339 0.00340 -1.16742 D50 0.97031 -0.00020 0.00000 0.00472 0.00472 0.97503 D51 3.11623 -0.00029 0.00000 0.00180 0.00180 3.11803 D52 -1.02544 -0.00014 0.00000 -0.00652 -0.00652 -1.03196 D53 1.05823 -0.00015 0.00000 -0.00671 -0.00671 1.05151 D54 -3.12455 -0.00016 0.00000 -0.00697 -0.00697 -3.13152 D55 1.09743 0.00007 0.00000 -0.00357 -0.00357 1.09386 D56 -3.10209 0.00006 0.00000 -0.00377 -0.00377 -3.10585 D57 -1.00168 0.00005 0.00000 -0.00403 -0.00403 -1.00570 D58 3.13076 0.00001 0.00000 -0.00384 -0.00384 3.12692 D59 -1.06876 -0.00001 0.00000 -0.00404 -0.00404 -1.07279 D60 1.03165 -0.00001 0.00000 -0.00429 -0.00429 1.02736 Item Value Threshold Converged? Maximum Force 0.001303 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.305224 0.001800 NO RMS Displacement 0.076964 0.001200 NO Predicted change in Energy=-2.581814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225971 -0.011234 -0.162633 2 1 0 -0.188155 -0.093524 0.931680 3 1 0 0.799156 -0.096920 -0.541074 4 6 0 -0.898458 1.283073 -0.609081 5 6 0 -0.308873 2.558097 -0.237998 6 6 0 -1.089631 3.764957 -0.696210 7 1 0 -0.657512 4.702745 -0.338936 8 1 0 -1.056738 3.740368 -1.795530 9 1 0 -2.137646 3.709125 -0.390188 10 6 0 1.190093 2.702416 -0.354560 11 1 0 1.531887 3.669547 0.020967 12 1 0 1.727733 1.908523 0.166763 13 1 0 1.443127 2.640075 -1.423607 14 1 0 -1.973007 1.272609 -0.389941 15 1 0 -0.781750 -0.875362 -0.544788 16 1 0 -0.852010 1.366161 -1.823051 17 8 0 -0.860156 1.579491 -3.324270 18 6 0 -2.072138 1.157961 -3.807692 19 1 0 -2.485311 1.848993 -4.588387 20 6 0 -2.032910 -0.250171 -4.445994 21 1 0 -1.682268 -0.963089 -3.684575 22 6 0 -3.374818 -0.716199 -5.019539 23 1 0 -4.150382 -0.741415 -4.242422 24 1 0 -3.726135 -0.037511 -5.808110 25 1 0 -3.311455 -1.721444 -5.454163 26 1 0 -1.266611 -0.246005 -5.235407 27 1 0 -2.878159 1.126694 -3.026828 28 17 0 -0.520500 2.783588 2.033867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098054 0.000000 3 H 1.096106 1.773076 0.000000 4 C 1.525380 2.184832 2.188813 0.000000 5 C 2.571773 2.900657 2.892871 1.452928 0.000000 6 C 3.910272 4.283755 4.301823 2.490760 1.508659 7 H 4.736973 4.983870 5.019914 3.438778 2.175145 8 H 4.175050 4.784437 4.443285 2.733315 2.093555 9 H 4.188956 4.473029 4.809735 2.732989 2.166203 10 C 3.066916 3.372130 2.832650 2.537984 1.510402 11 H 4.083127 4.236584 3.878023 3.463928 2.165821 12 H 2.758791 2.874703 2.320580 2.808915 2.175671 13 H 3.377186 3.959927 2.946983 2.826292 2.117048 14 H 2.179921 2.607431 3.095697 1.096717 2.108295 15 H 1.096198 1.773015 1.762173 2.162544 3.479422 16 H 2.246359 3.187464 2.551553 1.217696 2.056235 17 O 3.595629 4.622085 3.648267 2.731589 3.284305 18 C 4.249918 5.251405 4.526572 3.409441 4.220450 19 H 5.305880 6.286608 5.563726 4.321255 4.915852 20 C 4.655030 5.687446 4.826229 4.284825 5.344709 21 H 3.928219 4.929333 4.097477 3.888221 5.115062 22 C 5.831102 6.779347 6.153228 5.438896 6.556231 23 H 5.707788 6.549071 6.213959 5.279652 6.455958 24 H 6.642533 7.612175 6.944311 6.063794 7.031430 25 H 6.359664 7.292744 6.608680 6.190678 7.385009 26 H 5.183733 6.262530 5.130924 4.886360 5.809850 27 H 4.066029 4.939113 4.604221 3.128765 4.053113 28 Cl 3.566846 3.098878 4.082786 3.062608 2.292815 6 7 8 9 10 6 C 0.000000 7 H 1.092620 0.000000 8 H 1.100086 1.790870 0.000000 9 H 1.093207 1.783453 1.773224 0.000000 10 C 2.538279 2.723088 2.863911 3.476863 0.000000 11 H 2.719523 2.447549 3.163172 3.692707 1.092330 12 H 3.482616 3.708478 3.867755 4.300409 1.091376 13 H 2.865192 3.137484 2.756500 3.877210 1.100351 14 H 2.661945 3.674094 2.984135 2.442072 3.471427 15 H 4.652986 5.583287 4.790088 4.783291 4.089603 16 H 2.660912 3.656941 2.383176 3.032397 2.848197 17 O 3.425728 4.325274 2.654256 3.843976 3.779373 18 C 4.176489 5.157414 3.427631 4.265215 4.995159 19 H 4.557179 5.435309 3.663082 4.604980 5.671174 20 C 5.574218 6.579592 4.888995 5.668912 5.987099 21 H 5.624585 6.659211 5.107081 5.734974 5.724979 22 C 6.632797 7.658769 5.968979 6.522651 7.367996 23 H 6.500092 7.554881 5.970284 6.220781 7.449572 24 H 6.895029 7.861192 6.123630 6.776020 7.836945 25 H 7.594419 8.630131 6.949873 7.517496 8.114211 26 H 6.059987 6.988316 5.269532 6.314895 6.208966 27 H 3.948550 4.994415 3.415401 3.764197 5.116111 28 Cl 2.956402 3.054854 3.983372 3.057420 2.938928 11 12 13 14 15 11 H 0.000000 12 H 1.777869 0.000000 13 H 1.776087 1.773541 0.000000 14 H 4.265963 3.796022 3.822094 0.000000 15 H 5.131198 3.814948 4.252141 2.461067 0.000000 16 H 3.793277 3.302816 2.655196 1.821865 2.581341 17 O 4.613113 4.358067 3.168986 3.153236 3.709174 18 C 5.827151 5.549654 4.498623 3.421109 4.055373 19 H 6.379533 6.353325 5.106297 4.268680 5.164778 20 C 6.930059 6.330871 5.437939 4.332899 4.144355 21 H 6.747084 5.891271 5.278529 3.992178 3.267552 22 C 8.289585 7.734528 6.885339 5.230067 5.174237 23 H 8.361893 7.811231 7.118114 4.861981 5.003811 24 H 8.681429 8.320507 7.287977 5.843494 6.088839 25 H 9.082830 8.376449 7.607515 6.033418 5.587238 26 H 7.126894 6.541524 5.495631 5.126765 4.757425 27 H 5.933268 5.659022 4.851202 2.791732 3.816239 28 Cl 3.008152 3.050634 3.978762 3.204322 4.483930 16 17 18 19 20 16 H 0.000000 17 O 1.516322 0.000000 18 C 2.338987 1.371234 0.000000 19 H 3.247751 2.076476 1.121482 0.000000 20 C 3.299529 2.445666 1.546547 2.152077 0.000000 21 H 3.095159 2.696368 2.160095 3.060973 1.100436 22 C 4.573655 3.803637 2.584188 2.749059 1.531944 23 H 4.601575 4.129794 2.848810 3.098769 2.183221 24 H 5.109950 4.122862 2.857715 2.566372 2.183482 25 H 5.363502 4.630495 3.540868 3.765648 2.194476 26 H 3.796729 2.673965 2.158325 2.508562 1.100183 27 H 2.368904 2.089458 1.122674 1.764798 2.150404 28 Cl 4.122476 5.502258 6.258917 6.970524 7.312980 21 22 23 24 25 21 H 0.000000 22 C 2.169748 0.000000 23 H 2.540063 1.098202 0.000000 24 H 3.089253 1.098128 1.768289 0.000000 25 H 2.522061 1.097010 1.769908 1.769991 0.000000 26 H 1.758425 2.170764 3.089917 2.533913 2.531039 27 H 2.495992 2.759315 2.566330 3.132086 3.767172 28 Cl 6.934542 8.375331 8.061854 8.929238 9.173622 26 27 28 26 H 0.000000 27 H 3.059282 0.000000 28 Cl 7.910592 5.823615 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.596354 1.965317 0.551538 2 1 0 1.495344 2.516864 0.246034 3 1 0 0.599029 1.899199 1.645644 4 6 0 0.524509 0.591920 -0.108314 5 6 0 1.570756 -0.381368 0.154516 6 6 0 1.415077 -1.683481 -0.591351 7 1 0 2.254973 -2.362634 -0.426593 8 1 0 0.492093 -2.139539 -0.203664 9 1 0 1.284813 -1.522043 -1.664697 10 6 0 2.053816 -0.530389 1.577807 11 1 0 2.889836 -1.229900 1.648102 12 1 0 2.349459 0.422464 2.020264 13 1 0 1.217147 -0.934642 2.167161 14 1 0 0.330810 0.674125 -1.184655 15 1 0 -0.276876 2.564736 0.269016 16 1 0 -0.445451 -0.010693 0.314556 17 8 0 -1.621821 -0.856789 0.761220 18 6 0 -2.624596 -0.713617 -0.163024 19 1 0 -3.137724 -1.684267 -0.391634 20 6 0 -3.732134 0.276316 0.267325 21 1 0 -3.266038 1.256943 0.446445 22 6 0 -4.874320 0.417531 -0.743774 23 1 0 -4.501096 0.762382 -1.717339 24 1 0 -5.377687 -0.544136 -0.910218 25 1 0 -5.634984 1.134145 -0.410180 26 1 0 -4.127655 -0.055145 1.238973 27 1 0 -2.261324 -0.362330 -1.165534 28 17 0 3.500772 0.400907 -0.804692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9543868 0.3691690 0.3555782 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 627.7873854927 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.65D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.010139 -0.000605 -0.000394 Ang= 1.16 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12829872. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 151. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1529 218. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 151. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-15 for 1470 371. Error on total polarization charges = 0.01104 SCF Done: E(RB3LYP) = -851.193645282 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044151 -0.000011789 -0.000003129 2 1 0.000023474 0.000039675 0.000005642 3 1 -0.000000537 0.000004285 0.000017373 4 6 -0.000042172 0.000054612 -0.000072985 5 6 0.000000614 0.000009937 0.000002959 6 6 0.000038743 0.000036355 -0.000021539 7 1 -0.000014587 0.000012882 -0.000000726 8 1 -0.000140141 -0.000040377 0.000090394 9 1 -0.000002181 -0.000014892 -0.000046853 10 6 -0.000030235 -0.000010643 -0.000024177 11 1 -0.000001181 -0.000025250 0.000011297 12 1 -0.000022341 0.000009693 0.000018262 13 1 0.000005031 -0.000010502 -0.000023645 14 1 0.000030394 0.000044764 -0.000006926 15 1 -0.000006567 -0.000005980 -0.000038701 16 1 -0.000011675 -0.000038400 -0.000012598 17 8 0.000175930 0.000001672 -0.000028464 18 6 -0.000108025 0.000144030 -0.000034668 19 1 0.000014751 0.000005157 0.000082742 20 6 0.000092547 -0.000106436 -0.000004623 21 1 0.000010726 0.000073715 0.000112380 22 6 0.000003130 0.000006520 -0.000019001 23 1 0.000003005 -0.000033318 -0.000001590 24 1 -0.000023283 0.000025836 0.000019390 25 1 -0.000004757 0.000016133 -0.000033947 26 1 0.000048617 -0.000029179 -0.000000509 27 1 0.000026236 -0.000085136 0.000016683 28 17 -0.000021364 -0.000073361 -0.000003039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175930 RMS 0.000047936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562249 RMS 0.000067929 Search for a saddle point. Step number 13 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02195 -0.00269 0.00234 0.00262 0.00306 Eigenvalues --- 0.00346 0.00383 0.00575 0.00825 0.01620 Eigenvalues --- 0.02426 0.02685 0.03310 0.03950 0.04277 Eigenvalues --- 0.04344 0.04387 0.04665 0.04671 0.04694 Eigenvalues --- 0.04715 0.04759 0.04918 0.05062 0.05309 Eigenvalues --- 0.05411 0.05875 0.06017 0.06395 0.06700 Eigenvalues --- 0.06819 0.08825 0.09693 0.10303 0.10937 Eigenvalues --- 0.12172 0.12306 0.12544 0.12781 0.13123 Eigenvalues --- 0.13167 0.13995 0.14269 0.14453 0.14815 Eigenvalues --- 0.15236 0.15602 0.15974 0.17205 0.17505 Eigenvalues --- 0.18532 0.19044 0.20842 0.23591 0.25399 Eigenvalues --- 0.26493 0.27087 0.29566 0.29843 0.30205 Eigenvalues --- 0.31344 0.31992 0.32946 0.33113 0.33158 Eigenvalues --- 0.33201 0.33245 0.33354 0.33510 0.33572 Eigenvalues --- 0.34307 0.34453 0.34530 0.34751 0.35059 Eigenvalues --- 0.35379 0.37801 0.41889 Eigenvectors required to have negative eigenvalues: R17 R10 R7 A50 R5 1 0.62749 -0.58534 -0.25999 -0.12582 0.12308 D13 D11 D35 D34 D36 1 -0.12013 0.10926 0.08653 0.08648 0.08466 RFO step: Lambda0=1.251798096D-07 Lambda=-2.69706304D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14841761 RMS(Int)= 0.01759493 Iteration 2 RMS(Cart)= 0.02039530 RMS(Int)= 0.00050860 Iteration 3 RMS(Cart)= 0.00055771 RMS(Int)= 0.00009928 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00009928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07502 0.00000 0.00000 -0.00093 -0.00093 2.07409 R2 2.07134 -0.00001 0.00000 -0.00018 -0.00018 2.07116 R3 2.88255 -0.00004 0.00000 -0.00240 -0.00240 2.88015 R4 2.07151 0.00002 0.00000 0.00026 0.00026 2.07178 R5 2.74564 -0.00016 0.00000 -0.00363 -0.00363 2.74200 R6 2.07249 -0.00003 0.00000 0.00090 0.00090 2.07340 R7 2.30111 -0.00013 0.00000 0.00744 0.00744 2.30855 R8 2.85095 0.00004 0.00000 -0.00266 -0.00266 2.84829 R9 2.85425 -0.00002 0.00000 -0.00076 -0.00076 2.85348 R10 4.33279 -0.00001 0.00000 0.01837 0.01837 4.35116 R11 2.06475 0.00001 0.00000 -0.00003 -0.00003 2.06473 R12 2.07886 -0.00009 0.00000 0.00144 0.00144 2.08031 R13 2.06586 -0.00002 0.00000 -0.00071 -0.00071 2.06515 R14 2.06421 -0.00002 0.00000 -0.00043 -0.00043 2.06378 R15 2.06240 -0.00001 0.00000 0.00075 0.00075 2.06315 R16 2.07936 0.00003 0.00000 0.00026 0.00026 2.07962 R17 2.86543 -0.00015 0.00000 -0.02485 -0.02484 2.84059 R18 2.59126 -0.00005 0.00000 0.00442 0.00442 2.59568 R19 2.11929 -0.00006 0.00000 -0.00230 -0.00230 2.11699 R20 2.92255 -0.00001 0.00000 -0.00112 -0.00112 2.92143 R21 2.12155 -0.00000 0.00000 -0.00083 -0.00083 2.12071 R22 2.07952 0.00003 0.00000 -0.00055 -0.00055 2.07897 R23 2.89495 0.00005 0.00000 -0.00003 -0.00003 2.89493 R24 2.07904 0.00003 0.00000 0.00046 0.00046 2.07951 R25 2.07530 0.00001 0.00000 -0.00100 -0.00100 2.07430 R26 2.07516 0.00001 0.00000 0.00081 0.00081 2.07598 R27 2.07305 -0.00001 0.00000 -0.00009 -0.00009 2.07296 A1 1.88180 -0.00000 0.00000 -0.00326 -0.00326 1.87854 A2 1.95030 -0.00003 0.00000 0.00177 0.00177 1.95206 A3 1.88159 0.00004 0.00000 0.00093 0.00093 1.88252 A4 1.95800 0.00001 0.00000 0.00263 0.00263 1.96063 A5 1.86731 0.00000 0.00000 0.00015 0.00015 1.86746 A6 1.92125 -0.00002 0.00000 -0.00234 -0.00234 1.91891 A7 2.08400 0.00003 0.00000 0.01558 0.01571 2.09970 A8 1.94483 0.00002 0.00000 -0.00261 -0.00250 1.94234 A9 1.91014 -0.00006 0.00000 0.01280 0.01294 1.92308 A10 1.93363 -0.00004 0.00000 0.00272 0.00227 1.93590 A11 1.75103 0.00002 0.00000 -0.03141 -0.03147 1.71957 A12 1.81031 0.00004 0.00000 -0.00158 -0.00163 1.80868 A13 1.99811 -0.00004 0.00000 -0.01671 -0.01674 1.98137 A14 2.05653 -0.00008 0.00000 -0.00324 -0.00339 2.05314 A15 1.87750 -0.00002 0.00000 0.01689 0.01696 1.89446 A16 1.99734 0.00012 0.00000 0.00245 0.00226 1.99960 A17 1.74620 0.00001 0.00000 0.00550 0.00558 1.75178 A18 1.73014 0.00002 0.00000 0.00319 0.00316 1.73330 A19 1.96342 0.00003 0.00000 0.00605 0.00605 1.96947 A20 1.84435 0.00004 0.00000 -0.01770 -0.01771 1.82664 A21 1.95007 -0.00001 0.00000 0.00108 0.00105 1.95113 A22 1.91147 0.00001 0.00000 0.00997 0.01000 1.92147 A23 1.90863 0.00000 0.00000 0.00079 0.00078 1.90940 A24 1.88311 -0.00008 0.00000 -0.00066 -0.00071 1.88240 A25 1.94830 0.00003 0.00000 0.00207 0.00206 1.95036 A26 1.96333 -0.00003 0.00000 0.00305 0.00305 1.96638 A27 1.87316 0.00001 0.00000 -0.00741 -0.00741 1.86576 A28 1.90253 -0.00001 0.00000 -0.00058 -0.00059 1.90194 A29 1.88832 0.00000 0.00000 0.00224 0.00224 1.89056 A30 1.88556 0.00001 0.00000 0.00051 0.00051 1.88607 A31 1.88655 -0.00056 0.00000 -0.04218 -0.04218 1.84437 A32 1.96235 0.00001 0.00000 0.00448 0.00448 1.96683 A33 1.98557 -0.00011 0.00000 -0.00023 -0.00025 1.98532 A34 1.98004 0.00005 0.00000 -0.00699 -0.00700 1.97304 A35 1.85778 0.00014 0.00000 0.00417 0.00416 1.86194 A36 1.80991 0.00000 0.00000 0.00161 0.00162 1.81153 A37 1.85451 -0.00008 0.00000 -0.00262 -0.00264 1.85187 A38 1.88849 -0.00006 0.00000 -0.00670 -0.00672 1.88177 A39 1.99246 -0.00008 0.00000 -0.00201 -0.00203 1.99043 A40 1.88637 0.00004 0.00000 0.00958 0.00958 1.89596 A41 1.91886 0.00008 0.00000 -0.00255 -0.00259 1.91628 A42 1.85146 -0.00000 0.00000 0.00044 0.00046 1.85192 A43 1.92051 0.00003 0.00000 0.00147 0.00146 1.92197 A44 1.93978 0.00000 0.00000 0.00268 0.00268 1.94245 A45 1.94022 0.00000 0.00000 -0.00276 -0.00276 1.93746 A46 1.95681 0.00004 0.00000 -0.00013 -0.00014 1.95667 A47 1.87172 -0.00001 0.00000 -0.00003 -0.00003 1.87170 A48 1.87560 -0.00002 0.00000 0.00085 0.00085 1.87644 A49 1.87582 -0.00001 0.00000 -0.00059 -0.00059 1.87523 A50 3.06522 0.00015 0.00000 -0.04949 -0.04959 3.01563 A51 3.18068 0.00005 0.00000 0.03101 0.03101 3.21169 D1 1.07547 -0.00002 0.00000 0.08875 0.08867 1.16414 D2 -1.21466 0.00000 0.00000 0.07160 0.07169 -1.14296 D3 3.07658 -0.00003 0.00000 0.06746 0.06744 -3.13916 D4 -1.04035 0.00000 0.00000 0.08982 0.08974 -0.95060 D5 2.95271 0.00002 0.00000 0.07267 0.07276 3.02547 D6 0.96076 -0.00001 0.00000 0.06853 0.06851 1.02928 D7 -3.11754 0.00000 0.00000 0.08950 0.08942 -3.02812 D8 0.87552 0.00002 0.00000 0.07235 0.07244 0.94796 D9 -1.11643 -0.00001 0.00000 0.06821 0.06820 -1.04824 D10 -3.10636 0.00005 0.00000 0.01032 0.01031 -3.09605 D11 0.75119 -0.00001 0.00000 0.03252 0.03239 0.78358 D12 -1.18295 0.00002 0.00000 0.01870 0.01858 -1.16437 D13 -0.81132 0.00005 0.00000 0.02497 0.02512 -0.78620 D14 3.04623 0.00000 0.00000 0.04717 0.04720 3.09342 D15 1.11209 0.00003 0.00000 0.03335 0.03339 1.14547 D16 1.09271 0.00010 0.00000 0.00949 0.00958 1.10229 D17 -1.33293 0.00005 0.00000 0.03169 0.03166 -1.30127 D18 3.01612 0.00007 0.00000 0.01787 0.01785 3.03397 D19 1.70403 -0.00002 0.00000 0.02760 0.02750 1.73153 D20 -2.36572 0.00001 0.00000 0.03925 0.03864 -2.32708 D21 -0.38185 0.00001 0.00000 0.02218 0.02290 -0.35895 D22 3.06926 0.00000 0.00000 0.06875 0.06874 3.13800 D23 -1.12898 0.00006 0.00000 0.07302 0.07298 -1.05600 D24 0.91461 -0.00001 0.00000 0.06233 0.06232 0.97693 D25 -0.76364 -0.00003 0.00000 0.04530 0.04532 -0.71832 D26 1.32131 0.00003 0.00000 0.04957 0.04956 1.37087 D27 -2.91829 -0.00004 0.00000 0.03888 0.03891 -2.87938 D28 1.06763 0.00004 0.00000 0.05252 0.05254 1.12017 D29 -3.13060 0.00010 0.00000 0.05680 0.05678 -3.07383 D30 -1.08701 0.00003 0.00000 0.04611 0.04612 -1.04089 D31 -3.06518 0.00002 0.00000 -0.01698 -0.01702 -3.08219 D32 -0.91994 0.00001 0.00000 -0.01394 -0.01397 -0.93391 D33 1.15167 -0.00000 0.00000 -0.01630 -0.01633 1.13535 D34 0.79207 0.00003 0.00000 0.01278 0.01282 0.80489 D35 2.93730 0.00002 0.00000 0.01583 0.01587 2.95317 D36 -1.27427 0.00001 0.00000 0.01347 0.01351 -1.26076 D37 -1.04919 -0.00003 0.00000 0.00417 0.00415 -1.04503 D38 1.09605 -0.00004 0.00000 0.00721 0.00720 1.10325 D39 -3.11552 -0.00005 0.00000 0.00485 0.00484 -3.11068 D40 2.41953 0.00001 0.00000 -0.12632 -0.12633 2.29320 D41 -1.75021 0.00012 0.00000 -0.11755 -0.11755 -1.86776 D42 0.37256 -0.00004 0.00000 -0.12673 -0.12671 0.24585 D43 1.02368 -0.00005 0.00000 -0.05436 -0.05437 0.96931 D44 -3.11706 -0.00004 0.00000 -0.06401 -0.06400 3.10212 D45 -0.97406 -0.00003 0.00000 -0.05635 -0.05634 -1.03040 D46 -3.08862 0.00000 0.00000 -0.04572 -0.04573 -3.13435 D47 -0.94617 0.00001 0.00000 -0.05537 -0.05536 -1.00154 D48 1.19683 0.00002 0.00000 -0.04771 -0.04770 1.14913 D49 -1.16742 0.00003 0.00000 -0.04327 -0.04328 -1.21070 D50 0.97503 0.00004 0.00000 -0.05292 -0.05292 0.92211 D51 3.11803 0.00005 0.00000 -0.04526 -0.04525 3.07278 D52 -1.03196 0.00001 0.00000 -0.19920 -0.19920 -1.23116 D53 1.05151 -0.00000 0.00000 -0.19929 -0.19929 0.85222 D54 -3.13152 0.00001 0.00000 -0.20205 -0.20206 2.94961 D55 1.09386 -0.00006 0.00000 -0.21127 -0.21127 0.88259 D56 -3.10585 -0.00008 0.00000 -0.21136 -0.21136 2.96597 D57 -1.00570 -0.00006 0.00000 -0.21413 -0.21413 -1.21983 D58 3.12692 -0.00000 0.00000 -0.21138 -0.21138 2.91554 D59 -1.07279 -0.00002 0.00000 -0.21147 -0.21147 -1.28426 D60 1.02736 -0.00000 0.00000 -0.21423 -0.21423 0.81312 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.638754 0.001800 NO RMS Displacement 0.154947 0.001200 NO Predicted change in Energy=-8.254798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263315 -0.026065 -0.056704 2 1 0 -0.346256 -0.100688 1.035173 3 1 0 0.799152 -0.101831 -0.314900 4 6 0 -0.898565 1.253606 -0.587567 5 6 0 -0.320829 2.545436 -0.266924 6 6 0 -1.105163 3.708673 -0.817840 7 1 0 -0.662491 4.675563 -0.566938 8 1 0 -1.095206 3.559797 -1.908532 9 1 0 -2.146379 3.689193 -0.486522 10 6 0 1.178097 2.689598 -0.378870 11 1 0 1.514493 3.678300 -0.059494 12 1 0 1.717482 1.930074 0.190474 13 1 0 1.433034 2.564186 -1.442051 14 1 0 -1.983325 1.257848 -0.422911 15 1 0 -0.762096 -0.899806 -0.492306 16 1 0 -0.791757 1.304253 -1.803467 17 8 0 -0.781226 1.543153 -3.287499 18 6 0 -2.017748 1.147341 -3.735884 19 1 0 -2.500076 1.908468 -4.401493 20 6 0 -1.997931 -0.182483 -4.524013 21 1 0 -1.533684 -0.946724 -3.883132 22 6 0 -3.380778 -0.658292 -4.980246 23 1 0 -3.985924 -0.998345 -4.129921 24 1 0 -3.934946 0.153974 -5.470096 25 1 0 -3.316916 -1.489445 -5.693290 26 1 0 -1.331958 -0.066615 -5.392342 27 1 0 -2.761363 1.007008 -2.907180 28 17 0 -0.562924 2.915374 1.992769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097562 0.000000 3 H 1.096012 1.770496 0.000000 4 C 1.524112 2.184592 2.189475 0.000000 5 C 2.580721 2.949250 2.874836 1.451005 0.000000 6 C 3.903371 4.303583 4.289441 2.474482 1.507252 7 H 4.746050 5.047707 5.002341 3.430153 2.178114 8 H 4.120645 4.756624 4.419929 2.664983 2.079294 9 H 4.187340 4.463093 4.803901 2.738491 2.165418 10 C 3.091325 3.479780 2.817760 2.533408 1.509998 11 H 4.108884 4.352176 3.855688 3.461336 2.166752 12 H 2.794841 3.016045 2.286345 2.811878 2.177750 13 H 3.392077 4.050193 2.963093 2.807867 2.111235 14 H 2.177379 2.579075 3.098802 1.097194 2.108580 15 H 1.096337 1.773331 1.762309 2.159833 3.480690 16 H 2.258358 3.198470 2.593048 1.221633 2.030585 17 O 3.628873 4.645095 3.746988 2.717948 3.215651 18 C 4.241613 5.207153 4.604182 3.343017 4.107054 19 H 5.255731 6.183283 5.623740 4.188044 4.716939 20 C 4.794810 5.799936 5.054385 4.332039 5.327009 21 H 4.135578 5.129862 4.346062 4.013176 5.171380 22 C 5.861702 6.760511 6.288634 5.395588 6.468583 23 H 5.603056 6.382097 6.185068 5.210694 6.396409 24 H 6.543554 7.433846 7.003797 5.853878 6.771553 25 H 6.575490 7.485030 6.913362 6.280220 7.396097 26 H 5.441753 6.502747 5.506659 5.001668 5.840814 27 H 3.928448 4.754143 4.541664 2.985202 3.910744 28 Cl 3.597523 3.171840 4.035357 3.087436 2.302537 6 7 8 9 10 6 C 0.000000 7 H 1.092606 0.000000 8 H 1.100851 1.797791 0.000000 9 H 1.092832 1.783625 1.773083 0.000000 10 C 2.538599 2.714257 2.874894 3.473172 0.000000 11 H 2.727382 2.447712 3.200549 3.685710 1.092105 12 H 3.485317 3.711556 3.869500 4.299098 1.091772 13 H 2.853408 3.100800 2.756962 3.871805 1.100489 14 H 2.633188 3.666896 2.880068 2.437636 3.470798 15 H 4.632682 5.576758 4.690918 4.793243 4.081794 16 H 2.617426 3.593250 2.278288 3.042578 2.798032 17 O 3.300550 4.150608 2.463125 3.783464 3.689635 18 C 3.988510 4.932271 3.163897 4.127458 4.884826 19 H 4.246068 5.073200 3.303847 4.315447 5.506416 20 C 5.447371 6.406439 4.654064 5.595824 5.959716 21 H 5.590382 6.585305 4.939640 5.779627 5.732055 22 C 6.447824 7.437499 5.696625 6.373219 7.291390 23 H 6.436200 7.478856 5.836735 6.215407 7.371460 24 H 6.502849 7.429313 5.687573 6.366534 7.648084 25 H 7.462057 8.445874 6.689935 7.436322 8.118658 26 H 5.935512 6.798601 5.034267 6.231890 6.247559 27 H 3.795699 4.831179 3.207820 3.664956 4.974214 28 Cl 2.970332 3.108099 3.989832 3.041876 2.950729 11 12 13 14 15 11 H 0.000000 12 H 1.777633 0.000000 13 H 1.777456 1.774302 0.000000 14 H 4.269121 3.811050 3.796930 0.000000 15 H 5.131202 3.823966 4.209495 2.480259 0.000000 16 H 3.741167 3.265537 2.582198 1.824260 2.564741 17 O 4.499910 4.299948 3.057963 3.119665 3.712347 18 C 5.691952 5.475482 4.379157 3.314994 4.035872 19 H 6.172684 6.234936 4.965644 4.064413 5.117491 20 C 6.868383 6.363456 5.367886 4.346700 4.277440 21 H 6.730708 5.953177 5.204496 4.127402 3.477823 22 C 8.184345 7.708971 6.787928 5.137486 5.201675 23 H 8.288182 7.731124 7.020069 4.779407 4.861585 24 H 8.449371 8.194298 7.130882 5.522810 5.996317 25 H 9.043658 8.465043 7.554269 6.091221 5.824518 26 H 7.110973 6.667360 5.492822 5.183988 5.002929 27 H 5.790342 5.523365 4.707905 2.615312 3.669417 28 Cl 3.018195 3.069093 3.988129 3.255832 4.557506 16 17 18 19 20 16 H 0.000000 17 O 1.503175 0.000000 18 C 2.293885 1.373573 0.000000 19 H 3.167518 2.080596 1.120263 0.000000 20 C 3.326651 2.446867 1.545953 2.153889 0.000000 21 H 3.153151 2.668419 2.154323 3.058551 1.100144 22 C 4.543846 3.803869 2.581976 2.774679 1.531930 23 H 4.573515 4.175999 2.938188 3.275829 2.184732 24 H 4.964569 4.079154 2.769462 2.505796 2.181813 25 H 5.414046 4.627548 3.531560 3.725826 2.194329 26 H 3.879577 2.706478 2.165145 2.499447 1.100428 27 H 2.277254 2.086393 1.122233 1.764617 2.147526 28 Cl 4.130313 5.460026 6.169272 6.756701 7.356929 21 22 23 24 25 21 H 0.000000 22 C 2.167627 0.000000 23 H 2.465167 1.097675 0.000000 24 H 3.081567 1.098559 1.768193 0.000000 25 H 2.598295 1.096962 1.769993 1.769916 0.000000 26 H 1.758692 2.171997 3.083077 2.613476 2.460706 27 H 2.505344 2.730293 2.648789 2.945081 3.781974 28 Cl 7.098197 8.326724 8.032525 8.642350 9.276983 26 27 28 26 H 0.000000 27 H 3.061356 0.000000 28 Cl 8.001471 5.699517 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.653560 2.041425 0.509501 2 1 0 1.512897 2.588730 0.101286 3 1 0 0.767223 2.009908 1.599148 4 6 0 0.525667 0.650352 -0.099987 5 6 0 1.533511 -0.359799 0.163190 6 6 0 1.289110 -1.657233 -0.563955 7 1 0 2.056131 -2.408346 -0.360741 8 1 0 0.312295 -2.004425 -0.193601 9 1 0 1.204367 -1.507710 -1.643188 10 6 0 2.011303 -0.518309 1.586806 11 1 0 2.808803 -1.260237 1.665740 12 1 0 2.356605 0.421640 2.021809 13 1 0 1.151085 -0.871121 2.175554 14 1 0 0.295734 0.704510 -1.171450 15 1 0 -0.249055 2.626743 0.298215 16 1 0 -0.439934 0.070199 0.372689 17 8 0 -1.585242 -0.798429 0.812337 18 6 0 -2.550367 -0.657612 -0.154827 19 1 0 -2.956535 -1.640677 -0.506396 20 6 0 -3.763565 0.188565 0.294736 21 1 0 -3.385683 1.163277 0.637459 22 6 0 -4.818730 0.395739 -0.796371 23 1 0 -4.452044 1.067692 -1.583079 24 1 0 -5.080099 -0.556690 -1.277408 25 1 0 -5.744948 0.828094 -0.398231 26 1 0 -4.218490 -0.289315 1.175426 27 1 0 -2.165534 -0.176297 -1.092722 28 17 0 3.507422 0.301335 -0.820809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9485709 0.3735705 0.3609686 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 629.5991889976 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.67D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999966 0.007557 0.000628 0.003318 Ang= 0.95 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12669075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 344. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1662 616. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 344. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1605 166. Error on total polarization charges = 0.01110 SCF Done: E(RB3LYP) = -851.192785678 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0062 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567370 0.000144413 -0.000407241 2 1 -0.000110938 -0.000014731 0.000302322 3 1 -0.000022553 -0.000062615 -0.000221577 4 6 -0.000363874 -0.000530017 0.001462305 5 6 -0.000012511 -0.000142738 -0.000976987 6 6 0.000006654 0.000588555 0.000257131 7 1 0.000056323 0.000082039 0.000174552 8 1 0.000553515 0.001052407 -0.000185466 9 1 -0.000181415 -0.000014612 0.000230816 10 6 0.000068101 -0.000196803 0.000569358 11 1 -0.000032796 0.000168184 0.000021408 12 1 -0.000216975 0.000113527 -0.000017198 13 1 0.000298189 0.000237759 0.000237347 14 1 0.000315710 -0.000156465 -0.000077138 15 1 -0.000007242 -0.000150001 0.000329342 16 1 -0.000170468 0.000231015 -0.000070044 17 8 -0.001247232 -0.000994857 -0.000706062 18 6 -0.000322628 -0.000632793 0.000346952 19 1 0.000082376 -0.000082542 -0.000313377 20 6 0.000693848 -0.000422053 0.000328901 21 1 0.000581024 -0.000176386 -0.000502584 22 6 -0.000391849 0.000104287 -0.000199709 23 1 -0.000280243 0.000505881 -0.000077578 24 1 0.000142210 -0.000178210 -0.000579243 25 1 -0.000150529 -0.000302012 0.000412673 26 1 -0.000080694 0.000679784 0.000207242 27 1 -0.000010039 0.000392160 -0.000244805 28 17 0.000236665 -0.000243174 -0.000301342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462305 RMS 0.000415555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003810696 RMS 0.000739370 Search for a saddle point. Step number 14 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02194 0.00174 0.00237 0.00264 0.00308 Eigenvalues --- 0.00355 0.00383 0.00582 0.00848 0.01622 Eigenvalues --- 0.02427 0.02685 0.03313 0.03951 0.04277 Eigenvalues --- 0.04344 0.04390 0.04668 0.04671 0.04694 Eigenvalues --- 0.04719 0.04760 0.04932 0.05074 0.05309 Eigenvalues --- 0.05411 0.05888 0.06043 0.06399 0.06741 Eigenvalues --- 0.06822 0.08955 0.09705 0.10303 0.10942 Eigenvalues --- 0.12175 0.12307 0.12543 0.12788 0.13125 Eigenvalues --- 0.13183 0.14006 0.14272 0.14453 0.14824 Eigenvalues --- 0.15244 0.15602 0.15974 0.17207 0.17502 Eigenvalues --- 0.18565 0.19060 0.20939 0.23598 0.25399 Eigenvalues --- 0.26493 0.27088 0.29569 0.29844 0.30213 Eigenvalues --- 0.31344 0.31992 0.32947 0.33113 0.33159 Eigenvalues --- 0.33201 0.33245 0.33355 0.33510 0.33573 Eigenvalues --- 0.34307 0.34453 0.34531 0.34751 0.35059 Eigenvalues --- 0.35379 0.37827 0.41890 Eigenvectors required to have negative eigenvalues: R17 R10 R7 A50 R5 1 -0.62811 0.58581 0.26018 0.12411 -0.12316 D13 D11 D34 D35 D36 1 0.12067 -0.10815 -0.08634 -0.08627 -0.08449 RFO step: Lambda0=6.204964607D-06 Lambda=-1.35211684D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10323506 RMS(Int)= 0.00639024 Iteration 2 RMS(Cart)= 0.00723631 RMS(Int)= 0.00009229 Iteration 3 RMS(Cart)= 0.00005571 RMS(Int)= 0.00008151 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07409 0.00031 0.00000 0.00084 0.00084 2.07493 R2 2.07116 0.00004 0.00000 0.00001 0.00001 2.07118 R3 2.88015 0.00025 0.00000 0.00206 0.00206 2.88221 R4 2.07178 -0.00001 0.00000 -0.00014 -0.00014 2.07164 R5 2.74200 0.00175 0.00000 0.00447 0.00447 2.74647 R6 2.07340 -0.00032 0.00000 -0.00090 -0.00090 2.07250 R7 2.30855 0.00128 0.00000 -0.00898 -0.00898 2.29957 R8 2.84829 0.00093 0.00000 0.00272 0.00272 2.85102 R9 2.85348 0.00008 0.00000 0.00085 0.00085 2.85433 R10 4.35116 -0.00036 0.00000 -0.02018 -0.02018 4.33099 R11 2.06473 0.00013 0.00000 0.00011 0.00011 2.06483 R12 2.08031 0.00004 0.00000 -0.00101 -0.00101 2.07929 R13 2.06515 0.00025 0.00000 0.00061 0.00061 2.06576 R14 2.06378 0.00015 0.00000 0.00036 0.00036 2.06414 R15 2.06315 -0.00020 0.00000 -0.00077 -0.00077 2.06237 R16 2.07962 -0.00019 0.00000 -0.00016 -0.00016 2.07946 R17 2.84059 0.00114 0.00000 0.02553 0.02553 2.86612 R18 2.59568 -0.00001 0.00000 -0.00435 -0.00435 2.59132 R19 2.11699 0.00010 0.00000 0.00213 0.00213 2.11912 R20 2.92143 0.00003 0.00000 0.00141 0.00141 2.92284 R21 2.12071 -0.00022 0.00000 0.00081 0.00081 2.12152 R22 2.07897 0.00007 0.00000 0.00038 0.00038 2.07935 R23 2.89493 0.00070 0.00000 0.00087 0.00087 2.89580 R24 2.07951 -0.00014 0.00000 -0.00037 -0.00037 2.07914 R25 2.07430 -0.00007 0.00000 0.00052 0.00052 2.07482 R26 2.07598 0.00006 0.00000 -0.00037 -0.00037 2.07561 R27 2.07296 -0.00005 0.00000 0.00006 0.00006 2.07302 A1 1.87854 0.00014 0.00000 0.00281 0.00281 1.88135 A2 1.95206 -0.00012 0.00000 -0.00141 -0.00141 1.95065 A3 1.88252 -0.00021 0.00000 -0.00089 -0.00089 1.88164 A4 1.96063 -0.00008 0.00000 -0.00227 -0.00227 1.95836 A5 1.86746 -0.00011 0.00000 -0.00019 -0.00019 1.86728 A6 1.91891 0.00036 0.00000 0.00203 0.00203 1.92095 A7 2.09970 -0.00202 0.00000 -0.01392 -0.01377 2.08593 A8 1.94234 0.00086 0.00000 0.00175 0.00182 1.94415 A9 1.92308 -0.00126 0.00000 -0.01278 -0.01266 1.91042 A10 1.93590 0.00035 0.00000 -0.00165 -0.00203 1.93387 A11 1.71957 0.00282 0.00000 0.03068 0.03063 1.75019 A12 1.80868 -0.00048 0.00000 0.00026 0.00020 1.80888 A13 1.98137 0.00232 0.00000 0.01441 0.01439 1.99575 A14 2.05314 -0.00016 0.00000 0.00353 0.00342 2.05656 A15 1.89446 -0.00092 0.00000 -0.01547 -0.01542 1.87904 A16 1.99960 -0.00148 0.00000 -0.00204 -0.00218 1.99741 A17 1.75178 -0.00026 0.00000 -0.00395 -0.00389 1.74789 A18 1.73330 0.00011 0.00000 -0.00306 -0.00308 1.73022 A19 1.96947 -0.00040 0.00000 -0.00516 -0.00516 1.96431 A20 1.82664 0.00099 0.00000 0.01565 0.01564 1.84228 A21 1.95113 -0.00014 0.00000 -0.00081 -0.00084 1.95029 A22 1.92147 -0.00056 0.00000 -0.00922 -0.00919 1.91228 A23 1.90940 0.00006 0.00000 -0.00065 -0.00066 1.90874 A24 1.88240 0.00008 0.00000 0.00071 0.00067 1.88307 A25 1.95036 -0.00020 0.00000 -0.00217 -0.00217 1.94819 A26 1.96638 -0.00025 0.00000 -0.00279 -0.00280 1.96358 A27 1.86576 0.00062 0.00000 0.00738 0.00739 1.87314 A28 1.90194 0.00013 0.00000 0.00039 0.00038 1.90233 A29 1.89056 -0.00022 0.00000 -0.00226 -0.00225 1.88831 A30 1.88607 -0.00008 0.00000 -0.00042 -0.00042 1.88565 A31 1.84437 0.00381 0.00000 0.03489 0.03489 1.87926 A32 1.96683 0.00018 0.00000 -0.00164 -0.00165 1.96518 A33 1.98532 -0.00096 0.00000 -0.00232 -0.00232 1.98300 A34 1.97304 0.00044 0.00000 0.00586 0.00586 1.97890 A35 1.86194 -0.00008 0.00000 -0.00315 -0.00316 1.85878 A36 1.81153 -0.00012 0.00000 -0.00122 -0.00121 1.81032 A37 1.85187 0.00062 0.00000 0.00236 0.00236 1.85422 A38 1.88177 0.00003 0.00000 0.00273 0.00271 1.88448 A39 1.99043 -0.00023 0.00000 0.00144 0.00143 1.99186 A40 1.89596 -0.00014 0.00000 -0.00728 -0.00728 1.88868 A41 1.91628 0.00037 0.00000 0.00432 0.00431 1.92058 A42 1.85192 -0.00013 0.00000 -0.00066 -0.00066 1.85126 A43 1.92197 0.00010 0.00000 -0.00071 -0.00072 1.92125 A44 1.94245 0.00019 0.00000 -0.00091 -0.00091 1.94155 A45 1.93746 0.00004 0.00000 0.00120 0.00120 1.93866 A46 1.95667 0.00013 0.00000 0.00100 0.00100 1.95766 A47 1.87170 -0.00010 0.00000 -0.00027 -0.00027 1.87142 A48 1.87644 -0.00014 0.00000 -0.00083 -0.00083 1.87562 A49 1.87523 -0.00014 0.00000 -0.00027 -0.00027 1.87495 A50 3.01563 0.00304 0.00000 0.05020 0.05011 3.06574 A51 3.21169 -0.00061 0.00000 -0.02302 -0.02299 3.18869 D1 1.16414 -0.00072 0.00000 -0.05797 -0.05803 1.10611 D2 -1.14296 -0.00013 0.00000 -0.04270 -0.04263 -1.18560 D3 -3.13916 0.00071 0.00000 -0.03644 -0.03644 3.10758 D4 -0.95060 -0.00075 0.00000 -0.05897 -0.05903 -1.00963 D5 3.02547 -0.00016 0.00000 -0.04369 -0.04363 2.98184 D6 1.02928 0.00068 0.00000 -0.03743 -0.03744 0.99184 D7 -3.02812 -0.00081 0.00000 -0.05864 -0.05870 -3.08682 D8 0.94796 -0.00022 0.00000 -0.04336 -0.04330 0.90466 D9 -1.04824 0.00062 0.00000 -0.03710 -0.03711 -1.08535 D10 -3.09605 -0.00013 0.00000 -0.00935 -0.00934 -3.10539 D11 0.78358 -0.00038 0.00000 -0.02838 -0.02848 0.75510 D12 -1.16437 0.00022 0.00000 -0.01575 -0.01583 -1.18020 D13 -0.78620 -0.00049 0.00000 -0.02309 -0.02298 -0.80918 D14 3.09342 -0.00074 0.00000 -0.04213 -0.04211 3.05131 D15 1.14547 -0.00014 0.00000 -0.02950 -0.02947 1.11601 D16 1.10229 0.00035 0.00000 -0.00942 -0.00935 1.09294 D17 -1.30127 0.00010 0.00000 -0.02845 -0.02848 -1.32975 D18 3.03397 0.00070 0.00000 -0.01582 -0.01584 3.01812 D19 1.73153 -0.00012 0.00000 -0.01740 -0.01740 1.71414 D20 -2.32708 -0.00134 0.00000 -0.02384 -0.02439 -2.35147 D21 -0.35895 0.00011 0.00000 -0.00998 -0.00943 -0.36838 D22 3.13800 -0.00059 0.00000 -0.04834 -0.04834 3.08965 D23 -1.05600 -0.00086 0.00000 -0.05238 -0.05241 -1.10841 D24 0.97693 -0.00026 0.00000 -0.04291 -0.04292 0.93402 D25 -0.71832 0.00016 0.00000 -0.02776 -0.02774 -0.74606 D26 1.37087 -0.00011 0.00000 -0.03181 -0.03181 1.33906 D27 -2.87938 0.00049 0.00000 -0.02234 -0.02232 -2.90170 D28 1.12017 -0.00032 0.00000 -0.03398 -0.03397 1.08619 D29 -3.07383 -0.00059 0.00000 -0.03803 -0.03804 -3.11187 D30 -1.04089 0.00001 0.00000 -0.02856 -0.02855 -1.06944 D31 -3.08219 0.00105 0.00000 0.01590 0.01588 -3.06632 D32 -0.93391 0.00089 0.00000 0.01268 0.01266 -0.92125 D33 1.13535 0.00105 0.00000 0.01530 0.01528 1.15062 D34 0.80489 -0.00076 0.00000 -0.01008 -0.01005 0.79484 D35 2.95317 -0.00092 0.00000 -0.01330 -0.01326 2.93991 D36 -1.26076 -0.00076 0.00000 -0.01068 -0.01065 -1.27141 D37 -1.04503 -0.00007 0.00000 -0.00335 -0.00337 -1.04840 D38 1.10325 -0.00023 0.00000 -0.00657 -0.00658 1.09667 D39 -3.11068 -0.00007 0.00000 -0.00396 -0.00397 -3.11465 D40 2.29320 0.00049 0.00000 0.05998 0.05998 2.35318 D41 -1.86776 -0.00022 0.00000 0.05275 0.05275 -1.81501 D42 0.24585 0.00022 0.00000 0.05864 0.05864 0.30449 D43 0.96931 0.00020 0.00000 0.02738 0.02737 0.99668 D44 3.10212 0.00054 0.00000 0.03585 0.03584 3.13796 D45 -1.03040 0.00041 0.00000 0.03044 0.03044 -0.99996 D46 -3.13435 -0.00028 0.00000 0.02137 0.02137 -3.11298 D47 -1.00154 0.00006 0.00000 0.02984 0.02984 -0.97170 D48 1.14913 -0.00007 0.00000 0.02442 0.02443 1.17356 D49 -1.21070 -0.00019 0.00000 0.01968 0.01968 -1.19102 D50 0.92211 0.00016 0.00000 0.02815 0.02815 0.95026 D51 3.07278 0.00002 0.00000 0.02274 0.02274 3.09552 D52 -1.23116 0.00022 0.00000 0.11333 0.11332 -1.11784 D53 0.85222 0.00024 0.00000 0.11318 0.11317 0.96539 D54 2.94961 0.00018 0.00000 0.11434 0.11433 3.06394 D55 0.88259 0.00038 0.00000 0.12104 0.12104 1.00363 D56 2.96597 0.00040 0.00000 0.12089 0.12089 3.08686 D57 -1.21983 0.00034 0.00000 0.12205 0.12205 -1.09778 D58 2.91554 0.00050 0.00000 0.12236 0.12236 3.03791 D59 -1.28426 0.00052 0.00000 0.12221 0.12221 -1.16205 D60 0.81312 0.00046 0.00000 0.12337 0.12337 0.93650 Item Value Threshold Converged? Maximum Force 0.003811 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.416973 0.001800 NO RMS Displacement 0.104333 0.001200 NO Predicted change in Energy=-8.028333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241022 -0.006972 -0.132601 2 1 0 -0.244481 -0.090994 0.962181 3 1 0 0.797980 -0.089611 -0.471576 4 6 0 -0.899594 1.285924 -0.602643 5 6 0 -0.308132 2.563313 -0.241068 6 6 0 -1.080564 3.765597 -0.724818 7 1 0 -0.639015 4.708452 -0.393200 8 1 0 -1.052497 3.711843 -1.823460 9 1 0 -2.127657 3.726373 -0.413300 10 6 0 1.192367 2.700697 -0.346304 11 1 0 1.534369 3.671262 0.019964 12 1 0 1.722701 1.911740 0.189758 13 1 0 1.454458 2.623980 -1.412282 14 1 0 -1.976971 1.283577 -0.397593 15 1 0 -0.779607 -0.871959 -0.536978 16 1 0 -0.838550 1.354086 -1.816077 17 8 0 -0.839715 1.547414 -3.320391 18 6 0 -2.060772 1.138476 -3.791735 19 1 0 -2.499667 1.857405 -4.532021 20 6 0 -2.025479 -0.242178 -4.488036 21 1 0 -1.625157 -0.974140 -3.770585 22 6 0 -3.385276 -0.712876 -5.014930 23 1 0 -4.097479 -0.869321 -4.194087 24 1 0 -3.826431 0.032144 -5.690748 25 1 0 -3.310138 -1.656152 -5.569890 26 1 0 -1.297545 -0.193468 -5.311595 27 1 0 -2.845765 1.066960 -2.992337 28 17 0 -0.538962 2.819978 2.024647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098007 0.000000 3 H 1.096019 1.772678 0.000000 4 C 1.525200 2.184891 2.188843 0.000000 5 C 2.573447 2.914997 2.883509 1.453370 0.000000 6 C 3.909965 4.291654 4.296009 2.489268 1.508692 7 H 4.739360 5.002739 5.009243 3.438818 2.175833 8 H 4.164982 4.782704 4.438796 2.720084 2.092167 9 H 4.192380 4.473320 4.808793 2.738573 2.166343 10 C 3.071114 3.401500 2.820825 2.538423 1.510446 11 H 4.087138 4.266926 3.863683 3.464340 2.165756 12 H 2.764340 2.911595 2.301712 2.809978 2.175877 13 H 3.381441 3.986923 2.946094 2.826211 2.117109 14 H 2.179278 2.596141 3.097010 1.096719 2.108849 15 H 1.096265 1.773061 1.762136 2.162214 3.480078 16 H 2.245798 3.187459 2.563235 1.216879 2.055292 17 O 3.596742 4.623755 3.671191 2.730956 3.285858 18 C 4.244149 5.235478 4.550178 3.397115 4.208224 19 H 5.285100 6.250471 5.581448 4.280986 4.869642 20 C 4.712688 5.735824 4.911940 4.324234 5.371853 21 H 4.010757 5.008522 4.187773 3.958559 5.167748 22 C 5.849938 6.780648 6.207266 5.444456 6.556828 23 H 5.666708 6.483710 6.199238 5.269727 6.462854 24 H 6.614355 7.556917 6.974221 6.002262 6.963063 25 H 6.457815 7.383490 6.732272 6.256203 7.430496 26 H 5.288951 6.362367 5.275206 4.951888 5.855683 27 H 4.014487 4.872961 4.579167 3.089687 4.030897 28 Cl 3.568492 3.112766 4.060081 3.063663 2.291861 6 7 8 9 10 6 C 0.000000 7 H 1.092663 0.000000 8 H 1.100314 1.791603 0.000000 9 H 1.093154 1.783518 1.773339 0.000000 10 C 2.538405 2.717948 2.871205 3.475494 0.000000 11 H 2.720565 2.443372 3.176749 3.687979 1.092298 12 H 3.483035 3.706635 3.872356 4.299050 1.091362 13 H 2.863954 3.125089 2.763573 3.878761 1.100403 14 H 2.659144 3.676944 2.963819 2.447490 3.472112 15 H 4.651105 5.584033 4.768725 4.793453 4.085205 16 H 2.657969 3.649132 2.367455 3.042586 2.845736 17 O 3.422768 4.312875 2.640233 3.854587 3.782143 18 C 4.155545 5.129929 3.393073 4.256232 4.989433 19 H 4.488858 5.359136 3.587415 4.538205 5.644686 20 C 5.578256 6.572573 4.866307 5.688877 6.014066 21 H 5.660246 6.683642 5.106630 5.798163 5.759215 22 C 6.616153 7.634995 5.933421 6.516406 7.375863 23 H 6.528405 7.584146 5.989896 6.268569 7.452042 24 H 6.792563 7.751870 6.015880 6.662178 7.802088 25 H 7.605332 8.627932 6.924453 7.547202 8.157238 26 H 6.062986 6.975177 5.242002 6.328312 6.263383 27 H 3.942108 4.988559 3.402571 3.773538 5.096773 28 Cl 2.957548 3.069582 3.983349 3.047801 2.938220 11 12 13 14 15 11 H 0.000000 12 H 1.777701 0.000000 13 H 1.776095 1.773633 0.000000 14 H 4.266720 3.798308 3.821123 0.000000 15 H 5.128891 3.812960 4.240141 2.469705 0.000000 16 H 3.790922 3.300660 2.652087 1.820184 2.568043 17 O 4.615731 4.361176 3.172240 3.147334 3.688410 18 C 5.819716 5.546611 4.497262 3.398276 4.034436 19 H 6.346975 6.334551 5.094656 4.206660 5.135017 20 C 6.950511 6.369456 5.457572 4.366006 4.190427 21 H 6.777214 5.934709 5.290755 4.074081 3.343891 22 C 8.292993 7.750407 6.894687 5.223883 5.183326 23 H 8.372146 7.799160 7.124998 4.852308 4.937887 24 H 8.636757 8.300969 7.273972 5.744918 6.054906 25 H 9.115758 8.439956 7.635877 6.096884 5.687596 26 H 7.168082 6.619567 5.542218 5.175973 4.850317 27 H 5.919621 5.631186 4.838678 2.744890 3.749294 28 Cl 3.007016 3.050711 3.978018 3.208683 4.500026 16 17 18 19 20 16 H 0.000000 17 O 1.516687 0.000000 18 C 2.333140 1.371268 0.000000 19 H 3.223196 2.078361 1.121388 0.000000 20 C 3.331100 2.443783 1.546701 2.152914 0.000000 21 H 3.139983 2.679147 2.157163 3.059771 1.100347 22 C 4.581573 3.802664 2.584186 2.761132 1.532390 23 H 4.606419 4.149335 2.888132 3.178401 2.184696 24 H 5.068337 4.103061 2.819179 2.536636 2.182933 25 H 5.409380 4.628831 3.540154 3.752215 2.195467 26 H 3.850227 2.684245 2.160223 2.501782 1.100232 27 H 2.344129 2.088706 1.122661 1.764997 2.150309 28 Cl 4.121863 5.502664 6.242889 6.910920 7.348577 21 22 23 24 25 21 H 0.000000 22 C 2.171330 0.000000 23 H 2.510522 1.097949 0.000000 24 H 3.089538 1.098364 1.768078 0.000000 25 H 2.557694 1.096994 1.769701 1.769607 0.000000 26 H 1.758263 2.171731 3.089536 2.567084 2.501338 27 H 2.502328 2.747685 2.600034 3.051880 3.778196 28 Cl 7.011410 8.374856 8.058947 8.837805 9.240787 26 27 28 26 H 0.000000 27 H 3.060167 0.000000 28 Cl 7.967230 5.793491 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.611645 1.975237 0.549148 2 1 0 1.495098 2.533528 0.212339 3 1 0 0.651423 1.913293 1.642692 4 6 0 0.529531 0.599193 -0.103537 5 6 0 1.571654 -0.379927 0.156441 6 6 0 1.400796 -1.682179 -0.585919 7 1 0 2.226108 -2.376258 -0.409777 8 1 0 0.465016 -2.118221 -0.205294 9 1 0 1.284216 -1.523098 -1.661135 10 6 0 2.059277 -0.530234 1.578087 11 1 0 2.890876 -1.235181 1.645969 12 1 0 2.363172 0.421065 2.018256 13 1 0 1.222227 -0.928237 2.171238 14 1 0 0.328450 0.677825 -1.178793 15 1 0 -0.275786 2.566090 0.293891 16 1 0 -0.440334 0.003538 0.326989 17 8 0 -1.623762 -0.833555 0.773209 18 6 0 -2.612715 -0.690301 -0.165847 19 1 0 -3.085853 -1.667667 -0.445860 20 6 0 -3.762595 0.241930 0.282494 21 1 0 -3.327420 1.220419 0.535366 22 6 0 -4.871984 0.414306 -0.760465 23 1 0 -4.493909 0.907581 -1.665578 24 1 0 -5.280835 -0.558064 -1.066635 25 1 0 -5.706529 1.016919 -0.381273 26 1 0 -4.182545 -0.155665 1.218480 27 1 0 -2.242316 -0.283637 -1.144517 28 17 0 3.502670 0.386239 -0.811438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9552851 0.3681936 0.3552417 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 627.6511117141 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.66D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999963 -0.008038 -0.000597 -0.003060 Ang= -0.99 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12991683. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2081. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 566 503. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2081. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1411 876. Error on total polarization charges = 0.01101 SCF Done: E(RB3LYP) = -851.193571595 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073188 -0.000007339 0.000060692 2 1 0.000073224 0.000025372 0.000055470 3 1 -0.000019585 -0.000039938 -0.000056617 4 6 0.000060077 -0.000035474 -0.000073954 5 6 -0.000029836 -0.000051145 0.000038554 6 6 -0.000006632 -0.000009171 -0.000105936 7 1 -0.000047040 0.000003884 0.000093943 8 1 0.000001500 0.000169362 0.000197031 9 1 -0.000019874 -0.000042537 -0.000081546 10 6 -0.000026997 -0.000031147 -0.000003868 11 1 -0.000007552 -0.000005516 0.000010056 12 1 -0.000016723 0.000035631 0.000003289 13 1 -0.000001154 -0.000006436 -0.000012044 14 1 0.000021097 0.000029320 0.000049141 15 1 -0.000034150 0.000007631 0.000062234 16 1 0.000099220 -0.000028383 0.000125753 17 8 0.000020976 0.000266538 -0.000056938 18 6 -0.000020191 -0.000323122 0.000143826 19 1 -0.000030089 -0.000039598 -0.000036448 20 6 -0.000115382 0.000015820 0.000054434 21 1 0.000000731 -0.000158726 -0.000189821 22 6 0.000110276 0.000013047 -0.000013570 23 1 -0.000054296 0.000230414 -0.000000057 24 1 0.000139764 -0.000086330 -0.000180099 25 1 0.000010244 -0.000125126 0.000186005 26 1 -0.000067102 0.000193739 -0.000059564 27 1 0.000015298 0.000075349 0.000008207 28 17 0.000017380 -0.000076119 -0.000218173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323122 RMS 0.000093971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229193 RMS 0.000077324 Search for a saddle point. Step number 15 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02208 0.00150 0.00192 0.00260 0.00272 Eigenvalues --- 0.00333 0.00389 0.00549 0.00840 0.01620 Eigenvalues --- 0.02422 0.02678 0.03312 0.03950 0.04277 Eigenvalues --- 0.04338 0.04385 0.04664 0.04671 0.04693 Eigenvalues --- 0.04713 0.04754 0.04921 0.05049 0.05304 Eigenvalues --- 0.05407 0.05849 0.05948 0.06395 0.06656 Eigenvalues --- 0.06819 0.08934 0.09682 0.10302 0.10940 Eigenvalues --- 0.12175 0.12307 0.12544 0.12790 0.13125 Eigenvalues --- 0.13183 0.13995 0.14272 0.14451 0.14815 Eigenvalues --- 0.15242 0.15602 0.15974 0.17203 0.17507 Eigenvalues --- 0.18561 0.19049 0.20912 0.23587 0.25398 Eigenvalues --- 0.26493 0.27086 0.29568 0.29840 0.30195 Eigenvalues --- 0.31341 0.31992 0.32946 0.33113 0.33159 Eigenvalues --- 0.33198 0.33245 0.33348 0.33510 0.33573 Eigenvalues --- 0.34307 0.34453 0.34529 0.34751 0.35059 Eigenvalues --- 0.35379 0.37828 0.41887 Eigenvectors required to have negative eigenvalues: R17 R10 R7 R5 A50 1 0.62813 -0.58787 -0.26038 0.12311 -0.12155 D13 D11 D34 D35 D36 1 -0.11888 0.11072 0.08634 0.08623 0.08447 RFO step: Lambda0=1.070157433D-06 Lambda=-1.65054420D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04942186 RMS(Int)= 0.00192277 Iteration 2 RMS(Cart)= 0.00210336 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07493 0.00005 0.00000 0.00029 0.00029 2.07522 R2 2.07118 -0.00000 0.00000 0.00023 0.00023 2.07141 R3 2.88221 0.00002 0.00000 0.00007 0.00007 2.88228 R4 2.07164 -0.00001 0.00000 -0.00016 -0.00016 2.07148 R5 2.74647 -0.00007 0.00000 -0.00262 -0.00262 2.74385 R6 2.07250 -0.00001 0.00000 -0.00022 -0.00022 2.07228 R7 2.29957 -0.00001 0.00000 0.00511 0.00511 2.30468 R8 2.85102 0.00010 0.00000 0.00045 0.00045 2.85147 R9 2.85433 -0.00004 0.00000 -0.00028 -0.00028 2.85405 R10 4.33099 -0.00023 0.00000 0.00145 0.00145 4.33244 R11 2.06483 0.00002 0.00000 -0.00005 -0.00005 2.06478 R12 2.07929 -0.00020 0.00000 -0.00158 -0.00158 2.07771 R13 2.06576 -0.00001 0.00000 0.00005 0.00005 2.06581 R14 2.06414 -0.00001 0.00000 0.00005 0.00005 2.06420 R15 2.06237 -0.00003 0.00000 -0.00006 -0.00006 2.06232 R16 2.07946 0.00002 0.00000 -0.00006 -0.00006 2.07940 R17 2.86612 0.00011 0.00000 -0.01108 -0.01108 2.85505 R18 2.59132 0.00013 0.00000 0.00127 0.00127 2.59259 R19 2.11912 0.00001 0.00000 -0.00032 -0.00032 2.11880 R20 2.92284 0.00001 0.00000 -0.00072 -0.00072 2.92212 R21 2.12152 -0.00001 0.00000 -0.00038 -0.00038 2.12114 R22 2.07935 -0.00002 0.00000 0.00008 0.00008 2.07943 R23 2.89580 -0.00017 0.00000 -0.00135 -0.00135 2.89444 R24 2.07914 0.00000 0.00000 -0.00004 -0.00004 2.07910 R25 2.07482 0.00001 0.00000 0.00047 0.00047 2.07529 R26 2.07561 -0.00001 0.00000 -0.00037 -0.00037 2.07524 R27 2.07302 0.00001 0.00000 0.00004 0.00004 2.07305 A1 1.88135 -0.00001 0.00000 0.00018 0.00018 1.88153 A2 1.95065 0.00000 0.00000 -0.00169 -0.00169 1.94896 A3 1.88164 -0.00000 0.00000 0.00072 0.00072 1.88235 A4 1.95836 0.00001 0.00000 0.00008 0.00008 1.95844 A5 1.86728 -0.00000 0.00000 0.00008 0.00008 1.86736 A6 1.92095 -0.00000 0.00000 0.00072 0.00072 1.92167 A7 2.08593 -0.00005 0.00000 -0.00158 -0.00159 2.08434 A8 1.94415 0.00001 0.00000 0.00061 0.00060 1.94475 A9 1.91042 -0.00003 0.00000 0.00037 0.00037 1.91079 A10 1.93387 -0.00005 0.00000 -0.00166 -0.00165 1.93222 A11 1.75019 0.00010 0.00000 -0.00186 -0.00185 1.74834 A12 1.80888 0.00004 0.00000 0.00504 0.00504 1.81392 A13 1.99575 0.00018 0.00000 0.00332 0.00332 1.99907 A14 2.05656 -0.00004 0.00000 -0.00029 -0.00029 2.05627 A15 1.87904 -0.00012 0.00000 -0.00303 -0.00303 1.87601 A16 1.99741 -0.00008 0.00000 0.00074 0.00073 1.99815 A17 1.74789 -0.00004 0.00000 -0.00259 -0.00258 1.74531 A18 1.73022 0.00007 0.00000 0.00018 0.00018 1.73040 A19 1.96431 -0.00005 0.00000 -0.00104 -0.00104 1.96327 A20 1.84228 0.00020 0.00000 0.00441 0.00441 1.84670 A21 1.95029 -0.00001 0.00000 -0.00080 -0.00080 1.94948 A22 1.91228 -0.00007 0.00000 -0.00109 -0.00109 1.91119 A23 1.90874 0.00000 0.00000 -0.00016 -0.00017 1.90858 A24 1.88307 -0.00007 0.00000 -0.00124 -0.00124 1.88183 A25 1.94819 -0.00000 0.00000 0.00062 0.00062 1.94881 A26 1.96358 0.00000 0.00000 -0.00054 -0.00054 1.96304 A27 1.87314 -0.00000 0.00000 -0.00036 -0.00036 1.87278 A28 1.90233 -0.00001 0.00000 -0.00021 -0.00021 1.90211 A29 1.88831 0.00001 0.00000 0.00050 0.00050 1.88881 A30 1.88565 0.00000 0.00000 0.00002 0.00002 1.88567 A31 1.87926 0.00010 0.00000 0.00264 0.00264 1.88190 A32 1.96518 -0.00004 0.00000 -0.00262 -0.00262 1.96255 A33 1.98300 0.00013 0.00000 0.00234 0.00234 1.98534 A34 1.97890 -0.00004 0.00000 0.00006 0.00006 1.97897 A35 1.85878 -0.00008 0.00000 -0.00008 -0.00008 1.85870 A36 1.81032 -0.00000 0.00000 -0.00009 -0.00009 1.81023 A37 1.85422 0.00002 0.00000 0.00030 0.00030 1.85452 A38 1.88448 0.00003 0.00000 0.00290 0.00290 1.88739 A39 1.99186 0.00004 0.00000 0.00033 0.00033 1.99220 A40 1.88868 0.00002 0.00000 -0.00100 -0.00100 1.88768 A41 1.92058 -0.00006 0.00000 -0.00198 -0.00198 1.91860 A42 1.85126 0.00003 0.00000 0.00093 0.00092 1.85219 A43 1.92125 -0.00006 0.00000 -0.00106 -0.00106 1.92019 A44 1.94155 -0.00002 0.00000 -0.00155 -0.00155 1.93999 A45 1.93866 -0.00003 0.00000 0.00105 0.00105 1.93971 A46 1.95766 -0.00004 0.00000 -0.00104 -0.00104 1.95662 A47 1.87142 0.00003 0.00000 0.00037 0.00037 1.87179 A48 1.87562 0.00003 0.00000 0.00032 0.00032 1.87593 A49 1.87495 0.00003 0.00000 0.00098 0.00098 1.87594 A50 3.06574 0.00017 0.00000 -0.00172 -0.00172 3.06402 A51 3.18869 -0.00008 0.00000 -0.00940 -0.00940 3.17929 D1 1.10611 -0.00011 0.00000 -0.03599 -0.03599 1.07013 D2 -1.18560 -0.00000 0.00000 -0.03250 -0.03250 -1.21810 D3 3.10758 -0.00003 0.00000 -0.03917 -0.03917 3.06842 D4 -1.00963 -0.00011 0.00000 -0.03506 -0.03506 -1.04469 D5 2.98184 0.00000 0.00000 -0.03157 -0.03158 2.95027 D6 0.99184 -0.00003 0.00000 -0.03825 -0.03825 0.95359 D7 -3.08682 -0.00012 0.00000 -0.03570 -0.03570 -3.12251 D8 0.90466 -0.00000 0.00000 -0.03221 -0.03221 0.87245 D9 -1.08535 -0.00003 0.00000 -0.03888 -0.03888 -1.12423 D10 -3.10539 0.00010 0.00000 0.01459 0.01459 -3.09080 D11 0.75510 0.00005 0.00000 0.00931 0.00931 0.76442 D12 -1.18020 0.00007 0.00000 0.01132 0.01132 -1.16888 D13 -0.80918 0.00001 0.00000 0.01211 0.01211 -0.79707 D14 3.05131 -0.00005 0.00000 0.00683 0.00683 3.05815 D15 1.11601 -0.00002 0.00000 0.00884 0.00884 1.12485 D16 1.09294 0.00009 0.00000 0.01635 0.01635 1.10928 D17 -1.32975 0.00003 0.00000 0.01107 0.01107 -1.31868 D18 3.01812 0.00005 0.00000 0.01308 0.01308 3.03120 D19 1.71414 -0.00005 0.00000 -0.02336 -0.02336 1.69078 D20 -2.35147 -0.00007 0.00000 -0.02882 -0.02881 -2.38028 D21 -0.36838 -0.00004 0.00000 -0.02947 -0.02948 -0.39787 D22 3.08965 -0.00013 0.00000 -0.02380 -0.02380 3.06585 D23 -1.10841 -0.00012 0.00000 -0.02290 -0.02291 -1.13132 D24 0.93402 -0.00009 0.00000 -0.02219 -0.02219 0.91183 D25 -0.74606 -0.00007 0.00000 -0.01919 -0.01918 -0.76525 D26 1.33906 -0.00005 0.00000 -0.01829 -0.01829 1.32077 D27 -2.90170 -0.00003 0.00000 -0.01758 -0.01757 -2.91927 D28 1.08619 -0.00004 0.00000 -0.02010 -0.02010 1.06610 D29 -3.11187 -0.00002 0.00000 -0.01920 -0.01920 -3.13107 D30 -1.06944 0.00000 0.00000 -0.01848 -0.01848 -1.08792 D31 -3.06632 0.00009 0.00000 0.00117 0.00117 -3.06514 D32 -0.92125 0.00008 0.00000 0.00096 0.00096 -0.92029 D33 1.15062 0.00009 0.00000 0.00044 0.00043 1.15106 D34 0.79484 -0.00007 0.00000 -0.00513 -0.00513 0.78971 D35 2.93991 -0.00008 0.00000 -0.00535 -0.00535 2.93456 D36 -1.27141 -0.00007 0.00000 -0.00587 -0.00587 -1.27728 D37 -1.04840 -0.00003 0.00000 -0.00250 -0.00250 -1.05090 D38 1.09667 -0.00004 0.00000 -0.00272 -0.00272 1.09395 D39 -3.11465 -0.00003 0.00000 -0.00324 -0.00324 -3.11789 D40 2.35318 0.00008 0.00000 0.04652 0.04652 2.39970 D41 -1.81501 0.00005 0.00000 0.04617 0.04617 -1.76884 D42 0.30449 0.00014 0.00000 0.04843 0.04843 0.35293 D43 0.99668 0.00008 0.00000 0.02480 0.02480 1.02148 D44 3.13796 0.00006 0.00000 0.02463 0.02463 -3.12059 D45 -0.99996 0.00003 0.00000 0.02275 0.02275 -0.97721 D46 -3.11298 0.00007 0.00000 0.02295 0.02295 -3.09003 D47 -0.97170 0.00004 0.00000 0.02277 0.02278 -0.94892 D48 1.17356 0.00001 0.00000 0.02089 0.02089 1.19446 D49 -1.19102 0.00004 0.00000 0.02293 0.02293 -1.16809 D50 0.95026 0.00002 0.00000 0.02276 0.02276 0.97303 D51 3.09552 -0.00002 0.00000 0.02088 0.02088 3.11640 D52 -1.11784 0.00015 0.00000 0.07311 0.07311 -1.04473 D53 0.96539 0.00015 0.00000 0.07324 0.07324 1.03863 D54 3.06394 0.00014 0.00000 0.07451 0.07451 3.13845 D55 1.00363 0.00017 0.00000 0.07564 0.07564 1.07928 D56 3.08686 0.00018 0.00000 0.07577 0.07577 -3.12055 D57 -1.09778 0.00017 0.00000 0.07704 0.07704 -1.02073 D58 3.03791 0.00014 0.00000 0.07498 0.07498 3.11288 D59 -1.16205 0.00014 0.00000 0.07510 0.07510 -1.08694 D60 0.93650 0.00013 0.00000 0.07637 0.07637 1.01287 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.190306 0.001800 NO RMS Displacement 0.049604 0.001200 NO Predicted change in Energy=-8.869332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250053 -0.007855 -0.152433 2 1 0 -0.208439 -0.081445 0.942467 3 1 0 0.772523 -0.108427 -0.534207 4 6 0 -0.909267 1.291010 -0.604901 5 6 0 -0.307167 2.561092 -0.240726 6 6 0 -1.086035 3.774382 -0.685888 7 1 0 -0.644251 4.708251 -0.330127 8 1 0 -1.068049 3.755134 -1.785049 9 1 0 -2.130553 3.723329 -0.367430 10 6 0 1.191147 2.695065 -0.375305 11 1 0 1.544658 3.659506 -0.003740 12 1 0 1.729238 1.897376 0.139623 13 1 0 1.430493 2.630691 -1.447399 14 1 0 -1.983303 1.293412 -0.383581 15 1 0 -0.817427 -0.868292 -0.525722 16 1 0 -0.859903 1.370046 -1.820921 17 8 0 -0.861931 1.579807 -3.317113 18 6 0 -2.072455 1.150872 -3.799675 19 1 0 -2.498170 1.847571 -4.568123 20 6 0 -2.020874 -0.248248 -4.456107 21 1 0 -1.655909 -0.965512 -3.705652 22 6 0 -3.361594 -0.723678 -5.023963 23 1 0 -4.126781 -0.780980 -4.238314 24 1 0 -3.734130 -0.032196 -5.791454 25 1 0 -3.286301 -1.716840 -5.483745 26 1 0 -1.261501 -0.225781 -5.251916 27 1 0 -2.872569 1.100070 -3.014086 28 17 0 -0.489996 2.783191 2.033781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098159 0.000000 3 H 1.096143 1.773015 0.000000 4 C 1.525235 2.183836 2.189027 0.000000 5 C 2.571099 2.897015 2.894511 1.451984 0.000000 6 C 3.910085 4.276578 4.307372 2.490972 1.508932 7 H 4.735887 4.974999 5.024866 3.438498 2.175295 8 H 4.182660 4.785145 4.458634 2.736763 2.095140 9 H 4.183807 4.459446 4.810200 2.732052 2.166007 10 C 3.071239 3.377037 2.839025 2.536893 1.510300 11 H 4.085662 4.238322 3.882642 3.463079 2.166086 12 H 2.762752 2.883554 2.322196 2.807794 2.175347 13 H 3.385719 3.969035 2.961352 2.824716 2.116687 14 H 2.179651 2.607446 3.095548 1.096604 2.106383 15 H 1.096180 1.773577 1.762217 2.162705 3.478831 16 H 2.248195 3.188659 2.550750 1.219585 2.054538 17 O 3.593086 4.618531 3.642271 2.727955 3.276406 18 C 4.238652 5.242239 4.510323 3.402826 4.215576 19 H 5.291026 6.271409 5.549400 4.305984 4.902650 20 C 4.659958 5.697135 4.817044 4.293806 5.347768 21 H 3.939404 4.947903 4.085332 3.906919 5.124622 22 C 5.824595 6.778875 6.134115 5.440679 6.557332 23 H 5.685171 6.533241 6.178666 5.277047 6.460619 24 H 6.628570 7.601224 6.924910 6.052359 7.019957 25 H 6.368855 7.310537 6.599922 6.204883 7.393591 26 H 5.203389 6.284915 5.138852 4.900967 5.812869 27 H 4.036602 4.914049 4.571319 3.113710 4.050605 28 Cl 3.553455 3.078373 4.068166 3.060235 2.292627 6 7 8 9 10 6 C 0.000000 7 H 1.092634 0.000000 8 H 1.099476 1.790205 0.000000 9 H 1.093179 1.783411 1.771884 0.000000 10 C 2.539083 2.724636 2.866198 3.477223 0.000000 11 H 2.720122 2.449023 3.163612 3.693713 1.092326 12 H 3.482870 3.708792 3.870458 4.299907 1.091330 13 H 2.867200 3.141515 2.760632 3.878304 1.100370 14 H 2.655503 3.668384 2.976891 2.434429 3.470134 15 H 4.653196 5.582659 4.798416 4.778320 4.093228 16 H 2.668384 3.662320 2.394423 3.043868 2.837656 17 O 3.433617 4.330892 2.668661 3.860663 3.756749 18 C 4.189451 5.170346 3.442344 4.289664 4.976138 19 H 4.558342 5.438853 3.664635 4.615131 5.648808 20 C 5.591961 6.594368 4.906067 5.701117 5.969348 21 H 5.648922 6.679012 5.130185 5.775313 5.709358 22 C 6.650535 7.676061 5.984203 6.555505 7.350190 23 H 6.528184 7.585090 5.995889 6.265578 7.435462 24 H 6.897046 7.864177 6.123981 6.789364 7.812232 25 H 7.616700 8.649971 6.967316 7.556975 8.099914 26 H 6.072949 6.996404 5.282450 6.341051 6.190974 27 H 3.970410 5.018766 3.437469 3.799588 5.101075 28 Cl 2.955389 3.052493 3.982748 3.056322 2.938997 11 12 13 14 15 11 H 0.000000 12 H 1.777562 0.000000 13 H 1.776414 1.773594 0.000000 14 H 4.264878 3.797562 3.817593 0.000000 15 H 5.133505 3.817998 4.259755 2.460170 0.000000 16 H 3.784929 3.290207 2.640957 1.825882 2.586407 17 O 4.592957 4.331747 3.139330 3.153586 3.713090 18 C 5.812562 5.525234 4.471433 3.420228 4.046095 19 H 6.360909 6.327427 5.078050 4.252361 5.151875 20 C 6.914270 6.307755 5.408562 4.354721 4.157002 21 H 6.733392 5.868686 5.249595 4.030642 3.290054 22 C 8.275642 7.710326 6.856216 5.244186 5.169901 23 H 8.355522 7.786712 7.093095 4.874070 4.974212 24 H 8.659786 8.291520 7.255006 5.836756 6.077347 25 H 9.070486 8.357060 7.579001 6.063917 5.603335 26 H 7.107273 6.520813 5.466316 5.150692 4.790296 27 H 5.926617 5.635442 4.828421 2.783475 3.780214 28 Cl 3.009856 3.049181 3.978712 3.208278 4.471197 16 17 18 19 20 16 H 0.000000 17 O 1.510825 0.000000 18 C 2.331049 1.371941 0.000000 19 H 3.234048 2.077017 1.121220 0.000000 20 C 3.303170 2.445863 1.546318 2.152397 0.000000 21 H 3.104942 2.694441 2.159035 3.060506 1.100387 22 C 4.571829 3.803643 2.583544 2.750384 1.531674 23 H 4.598173 4.132938 2.853894 3.109731 2.183135 24 H 5.098293 4.119520 2.850964 2.560792 2.182905 25 H 5.369595 4.630308 3.540237 3.763580 2.194107 26 H 3.805216 2.676428 2.159126 2.509125 1.100211 27 H 2.355283 2.089172 1.122458 1.764642 2.150063 28 Cl 4.122201 5.497139 6.260819 6.963713 7.324743 21 22 23 24 25 21 H 0.000000 22 C 2.169284 0.000000 23 H 2.534362 1.098198 0.000000 24 H 3.088795 1.098168 1.768360 0.000000 25 H 2.526715 1.097013 1.770124 1.770102 0.000000 26 H 1.758890 2.170312 3.089574 2.538202 2.525236 27 H 2.495026 2.757682 2.571017 3.120590 3.769001 28 Cl 6.953648 8.387847 8.078905 8.926652 9.196891 26 27 28 26 H 0.000000 27 H 3.059625 0.000000 28 Cl 7.920260 5.830139 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.594501 1.961538 0.539296 2 1 0 1.498398 2.509204 0.240995 3 1 0 0.587646 1.896805 1.633504 4 6 0 0.525035 0.587901 -0.119974 5 6 0 1.568627 -0.385462 0.147865 6 6 0 1.428090 -1.680505 -0.613706 7 1 0 2.269036 -2.357554 -0.445590 8 1 0 0.502744 -2.145916 -0.244956 9 1 0 1.311061 -1.507670 -1.686773 10 6 0 2.032522 -0.546369 1.576121 11 1 0 2.868750 -1.245029 1.652110 12 1 0 2.320724 0.403039 2.030615 13 1 0 1.188169 -0.956612 2.150214 14 1 0 0.338341 0.669678 -1.197471 15 1 0 -0.274335 2.563372 0.248553 16 1 0 -0.446721 -0.016745 0.301311 17 8 0 -1.617422 -0.862544 0.744794 18 6 0 -2.622411 -0.704273 -0.175623 19 1 0 -3.126537 -1.672962 -0.429853 20 6 0 -3.737815 0.264688 0.280545 21 1 0 -3.278494 1.243191 0.486471 22 6 0 -4.879103 0.425634 -0.728207 23 1 0 -4.508979 0.812806 -1.686928 24 1 0 -5.366092 -0.537290 -0.932146 25 1 0 -5.652216 1.116645 -0.370103 26 1 0 -4.132983 -0.095730 1.242006 27 1 0 -2.261787 -0.323399 -1.167993 28 17 0 3.508587 0.412095 -0.777660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9675806 0.3691462 0.3550827 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 627.9668427167 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.65D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999991 -0.004111 0.000695 -0.000509 Ang= -0.48 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12891987. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 497. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1464 472. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2070. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2073 1890. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -851.193643015 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0062 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094259 -0.000012373 -0.000041955 2 1 -0.000018585 0.000028895 -0.000078385 3 1 0.000004589 0.000018631 -0.000003382 4 6 -0.000129849 0.000056057 0.000076589 5 6 0.000025386 0.000124452 0.000032222 6 6 -0.000029487 -0.000061193 0.000171279 7 1 0.000002619 -0.000007725 -0.000062950 8 1 0.000067207 -0.000162006 -0.000294713 9 1 0.000014129 0.000015795 0.000057074 10 6 0.000044107 0.000030915 -0.000029918 11 1 -0.000011927 -0.000014523 0.000010196 12 1 0.000037815 -0.000069444 -0.000004814 13 1 0.000011431 0.000025249 0.000042658 14 1 -0.000064193 -0.000116467 -0.000078002 15 1 -0.000009122 -0.000012008 -0.000014867 16 1 -0.000045988 -0.000020878 -0.000155407 17 8 -0.000190697 -0.000135788 -0.000027687 18 6 0.000117285 0.000281733 0.000047413 19 1 0.000033861 0.000003920 0.000002892 20 6 0.000112283 -0.000111587 0.000078969 21 1 0.000091032 0.000049582 0.000000019 22 6 -0.000109491 0.000004181 -0.000059970 23 1 -0.000002661 -0.000008730 -0.000039503 24 1 -0.000030575 -0.000018608 -0.000016430 25 1 -0.000042582 0.000007306 0.000005414 26 1 0.000082054 0.000033042 0.000053691 27 1 0.000007287 -0.000041814 0.000010985 28 17 -0.000060186 0.000113384 0.000318583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318583 RMS 0.000086626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328886 RMS 0.000082226 Search for a saddle point. Step number 16 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02184 0.00041 0.00182 0.00248 0.00305 Eigenvalues --- 0.00371 0.00392 0.00626 0.00708 0.01620 Eigenvalues --- 0.02404 0.02686 0.03314 0.03950 0.04278 Eigenvalues --- 0.04341 0.04386 0.04661 0.04672 0.04693 Eigenvalues --- 0.04711 0.04751 0.04916 0.05049 0.05302 Eigenvalues --- 0.05405 0.05841 0.05941 0.06402 0.06637 Eigenvalues --- 0.06819 0.08966 0.09666 0.10305 0.10943 Eigenvalues --- 0.12175 0.12307 0.12544 0.12791 0.13125 Eigenvalues --- 0.13183 0.13995 0.14269 0.14454 0.14815 Eigenvalues --- 0.15243 0.15602 0.15974 0.17201 0.17507 Eigenvalues --- 0.18562 0.19050 0.20893 0.23591 0.25397 Eigenvalues --- 0.26493 0.27087 0.29569 0.29840 0.30198 Eigenvalues --- 0.31342 0.31991 0.32946 0.33113 0.33159 Eigenvalues --- 0.33200 0.33245 0.33350 0.33510 0.33573 Eigenvalues --- 0.34307 0.34453 0.34530 0.34751 0.35059 Eigenvalues --- 0.35379 0.37827 0.41894 Eigenvectors required to have negative eigenvalues: R17 R10 R7 A50 R5 1 0.62474 -0.58795 -0.25961 -0.12897 0.12275 D11 D13 D35 D34 D36 1 0.11960 -0.11038 0.08843 0.08826 0.08643 RFO step: Lambda0=1.400092735D-06 Lambda=-1.85348905D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01622088 RMS(Int)= 0.00006152 Iteration 2 RMS(Cart)= 0.00010927 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07522 -0.00008 0.00000 -0.00021 -0.00021 2.07501 R2 2.07141 0.00001 0.00000 -0.00004 -0.00004 2.07136 R3 2.88228 -0.00002 0.00000 0.00014 0.00014 2.88242 R4 2.07148 0.00002 0.00000 0.00007 0.00007 2.07155 R5 2.74385 0.00011 0.00000 0.00166 0.00166 2.74551 R6 2.07228 0.00004 0.00000 0.00009 0.00009 2.07237 R7 2.30468 0.00005 0.00000 -0.00375 -0.00375 2.30093 R8 2.85147 -0.00017 0.00000 -0.00048 -0.00048 2.85099 R9 2.85405 0.00010 0.00000 0.00018 0.00018 2.85423 R10 4.33244 0.00033 0.00000 -0.00098 -0.00098 4.33146 R11 2.06478 -0.00002 0.00000 0.00000 0.00000 2.06478 R12 2.07771 0.00030 0.00000 0.00103 0.00103 2.07874 R13 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R14 2.06420 -0.00001 0.00000 -0.00004 -0.00004 2.06416 R15 2.06232 0.00007 0.00000 0.00012 0.00012 2.06244 R16 2.07940 -0.00003 0.00000 0.00001 0.00001 2.07941 R17 2.85505 -0.00009 0.00000 0.00935 0.00935 2.86440 R18 2.59259 -0.00027 0.00000 -0.00114 -0.00114 2.59145 R19 2.11880 -0.00001 0.00000 0.00012 0.00012 2.11892 R20 2.92212 0.00002 0.00000 0.00054 0.00054 2.92266 R21 2.12114 0.00001 0.00000 0.00035 0.00035 2.12149 R22 2.07943 -0.00000 0.00000 0.00009 0.00009 2.07952 R23 2.89444 0.00023 0.00000 0.00070 0.00070 2.89514 R24 2.07910 0.00001 0.00000 -0.00001 -0.00001 2.07908 R25 2.07529 -0.00001 0.00000 -0.00002 -0.00002 2.07527 R26 2.07524 0.00001 0.00000 0.00001 0.00001 2.07524 R27 2.07305 -0.00002 0.00000 -0.00002 -0.00002 2.07303 A1 1.88153 0.00002 0.00000 0.00006 0.00006 1.88159 A2 1.94896 -0.00003 0.00000 0.00091 0.00091 1.94988 A3 1.88235 0.00002 0.00000 -0.00022 -0.00022 1.88213 A4 1.95844 -0.00002 0.00000 -0.00041 -0.00041 1.95803 A5 1.86736 0.00001 0.00000 -0.00003 -0.00003 1.86732 A6 1.92167 0.00001 0.00000 -0.00034 -0.00034 1.92133 A7 2.08434 -0.00002 0.00000 -0.00018 -0.00018 2.08416 A8 1.94475 0.00001 0.00000 0.00018 0.00018 1.94493 A9 1.91079 0.00005 0.00000 -0.00043 -0.00043 1.91036 A10 1.93222 0.00009 0.00000 0.00119 0.00119 1.93341 A11 1.74834 -0.00007 0.00000 0.00134 0.00134 1.74968 A12 1.81392 -0.00006 0.00000 -0.00247 -0.00247 1.81144 A13 1.99907 -0.00024 0.00000 -0.00187 -0.00187 1.99720 A14 2.05627 0.00004 0.00000 -0.00037 -0.00037 2.05590 A15 1.87601 0.00014 0.00000 0.00137 0.00137 1.87738 A16 1.99815 0.00012 0.00000 -0.00006 -0.00007 1.99808 A17 1.74531 0.00005 0.00000 0.00162 0.00162 1.74693 A18 1.73040 -0.00006 0.00000 0.00041 0.00041 1.73080 A19 1.96327 0.00007 0.00000 0.00075 0.00075 1.96402 A20 1.84670 -0.00025 0.00000 -0.00266 -0.00266 1.84404 A21 1.94948 0.00001 0.00000 0.00031 0.00031 1.94979 A22 1.91119 0.00008 0.00000 0.00084 0.00084 1.91203 A23 1.90858 -0.00001 0.00000 0.00019 0.00019 1.90877 A24 1.88183 0.00010 0.00000 0.00051 0.00051 1.88234 A25 1.94881 -0.00001 0.00000 -0.00020 -0.00020 1.94861 A26 1.96304 0.00002 0.00000 0.00004 0.00004 1.96308 A27 1.87278 0.00003 0.00000 0.00037 0.00037 1.87315 A28 1.90211 0.00000 0.00000 0.00022 0.00022 1.90234 A29 1.88881 -0.00001 0.00000 -0.00030 -0.00030 1.88851 A30 1.88567 -0.00003 0.00000 -0.00015 -0.00015 1.88552 A31 1.88190 -0.00010 0.00000 -0.00121 -0.00121 1.88069 A32 1.96255 0.00002 0.00000 0.00028 0.00028 1.96283 A33 1.98534 -0.00010 0.00000 -0.00047 -0.00047 1.98487 A34 1.97897 0.00004 0.00000 0.00073 0.00073 1.97970 A35 1.85870 0.00007 0.00000 0.00032 0.00032 1.85902 A36 1.81023 0.00001 0.00000 0.00001 0.00001 1.81023 A37 1.85452 -0.00003 0.00000 -0.00089 -0.00089 1.85364 A38 1.88739 -0.00002 0.00000 -0.00042 -0.00042 1.88697 A39 1.99220 -0.00008 0.00000 -0.00023 -0.00023 1.99197 A40 1.88768 -0.00002 0.00000 -0.00065 -0.00065 1.88703 A41 1.91860 0.00008 0.00000 0.00084 0.00084 1.91945 A42 1.85219 -0.00004 0.00000 -0.00045 -0.00045 1.85174 A43 1.92019 0.00008 0.00000 0.00084 0.00084 1.92104 A44 1.93999 0.00002 0.00000 -0.00011 -0.00011 1.93989 A45 1.93971 0.00005 0.00000 0.00025 0.00025 1.93995 A46 1.95662 0.00005 0.00000 0.00068 0.00068 1.95730 A47 1.87179 -0.00004 0.00000 -0.00029 -0.00029 1.87150 A48 1.87593 -0.00005 0.00000 -0.00042 -0.00042 1.87552 A49 1.87594 -0.00004 0.00000 -0.00018 -0.00018 1.87575 A50 3.06402 -0.00015 0.00000 -0.00003 -0.00003 3.06400 A51 3.17929 0.00012 0.00000 0.00368 0.00368 3.18297 D1 1.07013 0.00006 0.00000 0.00383 0.00383 1.07396 D2 -1.21810 -0.00006 0.00000 0.00199 0.00199 -1.21611 D3 3.06842 -0.00001 0.00000 0.00514 0.00514 3.07356 D4 -1.04469 0.00007 0.00000 0.00339 0.00339 -1.04131 D5 2.95027 -0.00005 0.00000 0.00154 0.00154 2.95181 D6 0.95359 -0.00000 0.00000 0.00470 0.00470 0.95829 D7 -3.12251 0.00007 0.00000 0.00392 0.00392 -3.11860 D8 0.87245 -0.00005 0.00000 0.00208 0.00208 0.87452 D9 -1.12423 -0.00001 0.00000 0.00523 0.00523 -1.11899 D10 -3.09080 -0.00014 0.00000 -0.01198 -0.01198 -3.10278 D11 0.76442 -0.00007 0.00000 -0.00889 -0.00889 0.75552 D12 -1.16888 -0.00011 0.00000 -0.01014 -0.01014 -1.17902 D13 -0.79707 -0.00005 0.00000 -0.01059 -0.01059 -0.80766 D14 3.05815 0.00001 0.00000 -0.00750 -0.00750 3.05064 D15 1.12485 -0.00003 0.00000 -0.00875 -0.00875 1.11610 D16 1.10928 -0.00013 0.00000 -0.01234 -0.01234 1.09694 D17 -1.31868 -0.00007 0.00000 -0.00926 -0.00926 -1.32794 D18 3.03120 -0.00011 0.00000 -0.01051 -0.01051 3.02070 D19 1.69078 0.00007 0.00000 0.00944 0.00944 1.70022 D20 -2.38028 0.00005 0.00000 0.01080 0.01080 -2.36947 D21 -0.39787 0.00007 0.00000 0.01159 0.01159 -0.38628 D22 3.06585 0.00012 0.00000 0.00780 0.00780 3.07365 D23 -1.13132 0.00009 0.00000 0.00756 0.00756 -1.12376 D24 0.91183 0.00007 0.00000 0.00676 0.00676 0.91858 D25 -0.76525 0.00003 0.00000 0.00473 0.00473 -0.76052 D26 1.32077 0.00000 0.00000 0.00449 0.00449 1.32525 D27 -2.91927 -0.00002 0.00000 0.00368 0.00368 -2.91559 D28 1.06610 0.00002 0.00000 0.00601 0.00601 1.07211 D29 -3.13107 -0.00000 0.00000 0.00577 0.00577 -3.12530 D30 -1.08792 -0.00003 0.00000 0.00497 0.00497 -1.08296 D31 -3.06514 -0.00011 0.00000 -0.00024 -0.00024 -3.06539 D32 -0.92029 -0.00009 0.00000 -0.00007 -0.00007 -0.92036 D33 1.15106 -0.00010 0.00000 0.00000 0.00000 1.15106 D34 0.78971 0.00010 0.00000 0.00356 0.00356 0.79327 D35 2.93456 0.00011 0.00000 0.00373 0.00373 2.93829 D36 -1.27728 0.00010 0.00000 0.00380 0.00380 -1.27347 D37 -1.05090 0.00004 0.00000 0.00152 0.00152 -1.04937 D38 1.09395 0.00005 0.00000 0.00170 0.00170 1.09565 D39 -3.11789 0.00005 0.00000 0.00177 0.00177 -3.11611 D40 2.39970 0.00004 0.00000 0.01282 0.01282 2.41252 D41 -1.76884 0.00007 0.00000 0.01310 0.01310 -1.75574 D42 0.35293 -0.00002 0.00000 0.01211 0.01211 0.36504 D43 1.02148 -0.00005 0.00000 0.00009 0.00009 1.02157 D44 -3.12059 -0.00002 0.00000 0.00071 0.00071 -3.11988 D45 -0.97721 0.00002 0.00000 0.00116 0.00116 -0.97605 D46 -3.09003 -0.00004 0.00000 0.00037 0.00037 -3.08967 D47 -0.94892 -0.00001 0.00000 0.00099 0.00099 -0.94793 D48 1.19446 0.00003 0.00000 0.00144 0.00144 1.19589 D49 -1.16809 -0.00001 0.00000 0.00013 0.00013 -1.16795 D50 0.97303 0.00002 0.00000 0.00075 0.00075 0.97378 D51 3.11640 0.00006 0.00000 0.00120 0.00120 3.11761 D52 -1.04473 -0.00000 0.00000 0.00187 0.00187 -1.04286 D53 1.03863 -0.00001 0.00000 0.00160 0.00160 1.04023 D54 3.13845 0.00001 0.00000 0.00200 0.00200 3.14045 D55 1.07928 -0.00002 0.00000 0.00179 0.00179 1.08107 D56 -3.12055 -0.00003 0.00000 0.00152 0.00152 -3.11903 D57 -1.02073 -0.00001 0.00000 0.00193 0.00193 -1.01881 D58 3.11288 0.00002 0.00000 0.00224 0.00224 3.11512 D59 -1.08694 0.00002 0.00000 0.00197 0.00197 -1.08498 D60 1.01287 0.00003 0.00000 0.00237 0.00238 1.01525 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.055241 0.001800 NO RMS Displacement 0.016235 0.001200 NO Predicted change in Energy=-8.589348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235277 -0.011048 -0.162134 2 1 0 -0.199587 -0.091351 0.932390 3 1 0 0.790282 -0.100966 -0.538460 4 6 0 -0.902196 1.285019 -0.611578 5 6 0 -0.309606 2.558475 -0.240154 6 6 0 -1.088757 3.766503 -0.698089 7 1 0 -0.653081 4.704230 -0.344951 8 1 0 -1.060769 3.738556 -1.797398 9 1 0 -2.135740 3.713855 -0.388099 10 6 0 1.189585 2.698876 -0.358494 11 1 0 1.534713 3.664805 0.017003 12 1 0 1.725540 1.903299 0.162037 13 1 0 1.441170 2.635972 -1.427874 14 1 0 -1.977308 1.278449 -0.395391 15 1 0 -0.793436 -0.873743 -0.544113 16 1 0 -0.850746 1.367897 -1.825262 17 8 0 -0.855981 1.582523 -3.325754 18 6 0 -2.068971 1.158399 -3.804648 19 1 0 -2.489586 1.851132 -4.579558 20 6 0 -2.026901 -0.247384 -4.448069 21 1 0 -1.667476 -0.959865 -3.690347 22 6 0 -3.370873 -0.718022 -5.013218 23 1 0 -4.137740 -0.760396 -4.228276 24 1 0 -3.736743 -0.031911 -5.788700 25 1 0 -3.303782 -1.716746 -5.462060 26 1 0 -1.265958 -0.237377 -5.242622 27 1 0 -2.870147 1.119622 -3.019193 28 17 0 -0.519228 2.782747 2.031306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098046 0.000000 3 H 1.096119 1.772945 0.000000 4 C 1.525309 2.184465 2.188785 0.000000 5 C 2.571781 2.899748 2.893332 1.452862 0.000000 6 C 3.909676 4.281602 4.302742 2.489991 1.508679 7 H 4.737280 4.983458 5.021021 3.438627 2.175597 8 H 4.173134 4.781376 4.444462 2.729681 2.093286 9 H 4.187806 4.469001 4.810101 2.733280 2.166000 10 C 3.067976 3.373655 2.833893 2.537438 1.510394 11 H 4.083730 4.237267 3.878628 3.463672 2.166013 12 H 2.759459 2.877184 2.320018 2.808157 2.175508 13 H 3.379243 3.962476 2.950516 2.825381 2.117051 14 H 2.179882 2.607613 3.095611 1.096653 2.108031 15 H 1.096217 1.773374 1.762208 2.162552 3.479454 16 H 2.246394 3.187171 2.550763 1.217598 2.054964 17 O 3.596280 4.622174 3.648742 2.730824 3.282063 18 C 4.242399 5.243663 4.519879 3.401925 4.214404 19 H 5.297477 6.276855 5.558659 4.311051 4.907451 20 C 4.651345 5.684431 4.821098 4.281575 5.341207 21 H 3.924250 4.927343 4.088113 3.886384 5.111395 22 C 5.819346 6.767571 6.141613 5.429638 6.548963 23 H 5.685443 6.526036 6.191525 5.266211 6.447839 24 H 6.627137 7.595265 6.932802 6.047442 7.017245 25 H 6.357228 7.291566 6.604085 6.189135 7.383150 26 H 5.188920 6.268114 5.135744 4.888413 5.809999 27 H 4.047684 4.920707 4.587223 3.113969 4.043480 28 Cl 3.563299 3.093578 4.078520 3.061811 2.292110 6 7 8 9 10 6 C 0.000000 7 H 1.092635 0.000000 8 H 1.100020 1.791183 0.000000 9 H 1.093179 1.783531 1.772652 0.000000 10 C 2.538896 2.723425 2.866264 3.476901 0.000000 11 H 2.721083 2.449053 3.167652 3.693066 1.092305 12 H 3.483046 3.709460 3.869247 4.300029 1.091395 13 H 2.865522 3.136288 2.758974 3.877789 1.100376 14 H 2.659241 3.673160 2.976205 2.440565 3.471050 15 H 4.652183 5.583292 4.787012 4.782486 4.090285 16 H 2.660917 3.655340 2.380107 3.036472 2.843565 17 O 3.424701 4.321043 2.650715 3.848399 3.772959 18 C 4.172977 5.152394 3.420926 4.267038 4.986706 19 H 4.549371 5.426308 3.652986 4.600356 5.663246 20 C 5.572589 6.575822 4.883357 5.673324 5.979201 21 H 5.623796 6.656023 5.101618 5.741756 5.714056 22 C 6.628677 7.653752 5.961473 6.523711 7.357949 23 H 6.500103 7.555475 5.968039 6.226868 7.437888 24 H 6.881432 7.846936 6.108007 6.764648 7.823877 25 H 7.593930 8.627859 6.944147 7.523352 8.107679 26 H 6.059310 6.984431 5.264951 6.319426 6.205319 27 H 3.945486 4.991630 3.409611 3.767234 5.104389 28 Cl 2.956642 3.058858 3.983191 3.055093 2.939085 11 12 13 14 15 11 H 0.000000 12 H 1.777738 0.000000 13 H 1.776210 1.773554 0.000000 14 H 4.266036 3.796347 3.820325 0.000000 15 H 5.131622 3.815213 4.253539 2.460813 0.000000 16 H 3.789478 3.297463 2.649304 1.822546 2.582552 17 O 4.607097 4.351073 3.160475 3.152280 3.711426 18 C 5.820106 5.539655 4.489250 3.412601 4.048170 19 H 6.372815 6.344504 5.099012 4.254134 5.156228 20 C 6.922946 6.321339 5.427967 4.330684 4.141815 21 H 6.736916 5.878021 5.264267 3.995345 3.266520 22 C 8.281127 7.721917 6.874570 5.220368 5.161427 23 H 8.353534 7.794112 7.106462 4.849264 4.976975 24 H 8.669496 8.306193 7.276344 5.822408 6.072679 25 H 9.077019 8.368350 7.598380 6.033395 5.585580 26 H 7.122812 6.537729 5.489715 5.128294 4.764896 27 H 5.924461 5.643999 4.839325 2.776099 3.796348 28 Cl 3.009006 3.050669 3.978773 3.205896 4.480836 16 17 18 19 20 16 H 0.000000 17 O 1.515773 0.000000 18 C 2.333652 1.371337 0.000000 19 H 3.241213 2.076738 1.121286 0.000000 20 C 3.297209 2.445240 1.546604 2.152937 0.000000 21 H 3.092583 2.693546 2.159006 3.060763 1.100435 22 C 4.567840 3.803251 2.583901 2.750505 1.532043 23 H 4.594392 4.132041 2.853251 3.108037 2.183377 24 H 5.098753 4.119623 2.852151 2.561889 2.183411 25 H 5.362715 4.630411 3.540937 3.764503 2.194910 26 H 3.798376 2.674789 2.158886 2.509739 1.100204 27 H 2.359045 2.089288 1.122643 1.764844 2.149757 28 Cl 4.121265 5.500185 6.252885 6.960873 7.310066 21 22 23 24 25 21 H 0.000000 22 C 2.170261 0.000000 23 H 2.536012 1.098187 0.000000 24 H 3.089668 1.098172 1.768166 0.000000 25 H 2.527713 1.097001 1.769834 1.769977 0.000000 26 H 1.758626 2.171246 3.090239 2.538739 2.527729 27 H 2.494220 2.757498 2.569658 3.122048 3.768371 28 Cl 6.932744 8.367352 8.051699 8.912194 9.173315 26 27 28 26 H 0.000000 27 H 3.059167 0.000000 28 Cl 7.911308 5.813807 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.593095 1.961981 0.555946 2 1 0 1.492350 2.514181 0.252430 3 1 0 0.595389 1.892967 1.649888 4 6 0 0.522140 0.590390 -0.107584 5 6 0 1.569211 -0.382805 0.151922 6 6 0 1.415577 -1.680631 -0.601838 7 1 0 2.253316 -2.362380 -0.436724 8 1 0 0.489434 -2.136697 -0.221961 9 1 0 1.290842 -1.512852 -1.674839 10 6 0 2.048528 -0.538871 1.575717 11 1 0 2.885347 -1.237499 1.644871 12 1 0 2.341712 0.412098 2.023875 13 1 0 1.210652 -0.947129 2.160623 14 1 0 0.327918 0.675247 -1.183560 15 1 0 -0.280243 2.561860 0.274669 16 1 0 -0.445976 -0.015050 0.315190 17 8 0 -1.620172 -0.865385 0.757641 18 6 0 -2.620128 -0.711754 -0.168130 19 1 0 -3.129866 -1.680036 -0.412833 20 6 0 -3.730517 0.270520 0.272502 21 1 0 -3.264679 1.248125 0.468056 22 6 0 -4.867791 0.426252 -0.742146 23 1 0 -4.491690 0.796973 -1.705021 24 1 0 -5.361756 -0.535526 -0.934409 25 1 0 -5.636788 1.128267 -0.396851 26 1 0 -4.130204 -0.075407 1.237403 27 1 0 -2.254012 -0.344544 -1.163841 28 17 0 3.499349 0.407647 -0.798613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545243 0.3698732 0.3561288 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 628.0278148138 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.65D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001584 -0.000535 0.000151 Ang= 0.19 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12829872. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1557 236. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1750 340. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -851.193650894 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007272 -0.000003778 -0.000007387 2 1 0.000000807 0.000004013 -0.000002163 3 1 -0.000002709 0.000000604 0.000007566 4 6 0.000006883 0.000010747 -0.000015923 5 6 -0.000014975 0.000000188 0.000012451 6 6 0.000009859 0.000006949 -0.000023812 7 1 -0.000000576 0.000000982 -0.000004560 8 1 -0.000037258 0.000026774 0.000036520 9 1 -0.000002661 0.000003067 0.000003134 10 6 -0.000008942 0.000000481 0.000027545 11 1 -0.000007529 -0.000000109 0.000013931 12 1 -0.000007936 0.000001948 0.000004921 13 1 -0.000008276 0.000007366 0.000002839 14 1 0.000000515 0.000004356 0.000002403 15 1 0.000000311 -0.000002703 -0.000003737 16 1 -0.000005576 -0.000040014 -0.000006366 17 8 0.000042742 0.000027512 0.000000098 18 6 -0.000026535 -0.000025740 -0.000015156 19 1 0.000017937 -0.000005557 -0.000007133 20 6 -0.000008664 -0.000004419 0.000005340 21 1 -0.000000398 0.000008650 -0.000001791 22 6 0.000023837 -0.000002122 -0.000001642 23 1 0.000009772 -0.000000062 -0.000005130 24 1 0.000014232 0.000000477 -0.000006835 25 1 0.000016592 -0.000003483 -0.000004124 26 1 0.000011882 0.000000149 -0.000012801 27 1 0.000000872 -0.000000080 0.000003505 28 17 -0.000031478 -0.000016196 -0.000001694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042742 RMS 0.000013734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119631 RMS 0.000023808 Search for a saddle point. Step number 17 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02164 0.00024 0.00110 0.00232 0.00273 Eigenvalues --- 0.00347 0.00395 0.00571 0.00674 0.01618 Eigenvalues --- 0.02410 0.02697 0.03310 0.03948 0.04283 Eigenvalues --- 0.04314 0.04382 0.04672 0.04673 0.04694 Eigenvalues --- 0.04727 0.04769 0.04957 0.05133 0.05316 Eigenvalues --- 0.05411 0.05874 0.06130 0.06392 0.06819 Eigenvalues --- 0.06999 0.08780 0.09878 0.10307 0.10934 Eigenvalues --- 0.12180 0.12307 0.12544 0.12797 0.13127 Eigenvalues --- 0.13203 0.14057 0.14271 0.14452 0.14850 Eigenvalues --- 0.15263 0.15609 0.15974 0.17202 0.17511 Eigenvalues --- 0.18586 0.19136 0.21047 0.23591 0.25396 Eigenvalues --- 0.26493 0.27089 0.29574 0.29843 0.30241 Eigenvalues --- 0.31341 0.31991 0.32947 0.33113 0.33159 Eigenvalues --- 0.33199 0.33245 0.33358 0.33511 0.33574 Eigenvalues --- 0.34307 0.34453 0.34532 0.34751 0.35059 Eigenvalues --- 0.35379 0.37847 0.41902 Eigenvectors required to have negative eigenvalues: R17 R10 R7 D11 R5 1 0.62286 -0.59096 -0.26024 0.12475 0.12252 A50 D13 D35 D27 D34 1 -0.12077 -0.10673 0.08512 -0.08501 0.08488 RFO step: Lambda0=2.255529273D-08 Lambda=-5.64774460D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03543393 RMS(Int)= 0.00052841 Iteration 2 RMS(Cart)= 0.00071079 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07501 -0.00000 0.00000 -0.00014 -0.00014 2.07487 R2 2.07136 -0.00000 0.00000 -0.00010 -0.00010 2.07126 R3 2.88242 0.00001 0.00000 0.00002 0.00002 2.88244 R4 2.07155 0.00000 0.00000 0.00007 0.00007 2.07162 R5 2.74551 0.00001 0.00000 0.00035 0.00035 2.74586 R6 2.07237 -0.00000 0.00000 0.00005 0.00005 2.07243 R7 2.30093 -0.00000 0.00000 -0.00214 -0.00214 2.29878 R8 2.85099 0.00003 0.00000 0.00029 0.00029 2.85128 R9 2.85423 -0.00001 0.00000 0.00004 0.00004 2.85427 R10 4.33146 -0.00000 0.00000 -0.00192 -0.00192 4.32954 R11 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R12 2.07874 -0.00004 0.00000 -0.00014 -0.00014 2.07860 R13 2.06581 -0.00000 0.00000 -0.00004 -0.00004 2.06577 R14 2.06416 -0.00000 0.00000 0.00002 0.00002 2.06418 R15 2.06244 -0.00000 0.00000 -0.00005 -0.00005 2.06239 R16 2.07941 0.00000 0.00000 0.00019 0.00019 2.07959 R17 2.86440 -0.00001 0.00000 0.00383 0.00383 2.86822 R18 2.59145 0.00003 0.00000 -0.00014 -0.00014 2.59131 R19 2.11892 -0.00001 0.00000 -0.00011 -0.00011 2.11881 R20 2.92266 -0.00001 0.00000 0.00011 0.00011 2.92277 R21 2.12149 0.00001 0.00000 0.00015 0.00015 2.12164 R22 2.07952 -0.00001 0.00000 0.00012 0.00012 2.07964 R23 2.89514 -0.00002 0.00000 -0.00006 -0.00006 2.89508 R24 2.07908 0.00001 0.00000 -0.00002 -0.00002 2.07906 R25 2.07527 0.00000 0.00000 0.00009 0.00009 2.07536 R26 2.07524 -0.00000 0.00000 -0.00005 -0.00005 2.07519 R27 2.07303 0.00000 0.00000 0.00000 0.00000 2.07304 A1 1.88159 -0.00000 0.00000 -0.00024 -0.00024 1.88135 A2 1.94988 -0.00000 0.00000 0.00069 0.00069 1.95057 A3 1.88213 0.00000 0.00000 0.00011 0.00011 1.88224 A4 1.95803 0.00000 0.00000 0.00018 0.00018 1.95822 A5 1.86732 -0.00000 0.00000 -0.00024 -0.00024 1.86708 A6 1.92133 0.00000 0.00000 -0.00054 -0.00054 1.92079 A7 2.08416 -0.00004 0.00000 0.00049 0.00049 2.08466 A8 1.94493 0.00004 0.00000 -0.00080 -0.00080 1.94413 A9 1.91036 -0.00006 0.00000 -0.00260 -0.00260 1.90776 A10 1.93341 -0.00002 0.00000 -0.00046 -0.00046 1.93295 A11 1.74968 0.00010 0.00000 0.00432 0.00432 1.75400 A12 1.81144 -0.00001 0.00000 -0.00076 -0.00076 1.81068 A13 1.99720 0.00006 0.00000 0.00025 0.00025 1.99745 A14 2.05590 -0.00003 0.00000 0.00021 0.00021 2.05611 A15 1.87738 -0.00003 0.00000 -0.00082 -0.00082 1.87656 A16 1.99808 -0.00002 0.00000 -0.00045 -0.00045 1.99763 A17 1.74693 -0.00002 0.00000 -0.00031 -0.00031 1.74662 A18 1.73080 0.00002 0.00000 0.00108 0.00108 1.73188 A19 1.96402 -0.00001 0.00000 -0.00036 -0.00036 1.96367 A20 1.84404 0.00006 0.00000 0.00126 0.00126 1.84530 A21 1.94979 -0.00000 0.00000 0.00004 0.00004 1.94983 A22 1.91203 -0.00002 0.00000 -0.00077 -0.00077 1.91126 A23 1.90877 0.00000 0.00000 -0.00002 -0.00002 1.90875 A24 1.88234 -0.00002 0.00000 -0.00013 -0.00013 1.88221 A25 1.94861 0.00000 0.00000 0.00005 0.00005 1.94865 A26 1.96308 -0.00000 0.00000 0.00017 0.00017 1.96325 A27 1.87315 -0.00001 0.00000 0.00001 0.00001 1.87316 A28 1.90234 -0.00000 0.00000 -0.00009 -0.00009 1.90225 A29 1.88851 0.00000 0.00000 -0.00002 -0.00002 1.88849 A30 1.88552 0.00000 0.00000 -0.00013 -0.00013 1.88539 A31 1.88069 -0.00011 0.00000 -0.00292 -0.00292 1.87777 A32 1.96283 -0.00001 0.00000 -0.00082 -0.00082 1.96201 A33 1.98487 0.00002 0.00000 0.00102 0.00102 1.98588 A34 1.97970 -0.00001 0.00000 0.00045 0.00045 1.98015 A35 1.85902 0.00001 0.00000 0.00015 0.00015 1.85916 A36 1.81023 0.00001 0.00000 -0.00003 -0.00003 1.81020 A37 1.85364 -0.00002 0.00000 -0.00087 -0.00087 1.85277 A38 1.88697 -0.00001 0.00000 0.00044 0.00044 1.88741 A39 1.99197 -0.00000 0.00000 -0.00018 -0.00018 1.99179 A40 1.88703 0.00001 0.00000 0.00005 0.00005 1.88708 A41 1.91945 -0.00000 0.00000 -0.00043 -0.00043 1.91901 A42 1.85174 0.00000 0.00000 0.00014 0.00014 1.85187 A43 1.92104 -0.00000 0.00000 0.00003 0.00003 1.92106 A44 1.93989 -0.00001 0.00000 -0.00037 -0.00037 1.93952 A45 1.93995 -0.00000 0.00000 0.00023 0.00023 1.94019 A46 1.95730 -0.00000 0.00000 0.00009 0.00009 1.95739 A47 1.87150 0.00000 0.00000 -0.00003 -0.00003 1.87147 A48 1.87552 0.00000 0.00000 -0.00006 -0.00006 1.87545 A49 1.87575 0.00000 0.00000 0.00014 0.00014 1.87590 A50 3.06400 0.00012 0.00000 0.00593 0.00594 3.06993 A51 3.18297 0.00005 0.00000 0.00193 0.00194 3.18491 D1 1.07396 -0.00003 0.00000 0.01516 0.01516 1.08912 D2 -1.21611 -0.00000 0.00000 0.01624 0.01624 -1.19987 D3 3.07356 0.00002 0.00000 0.01914 0.01914 3.09270 D4 -1.04131 -0.00003 0.00000 0.01485 0.01485 -1.02646 D5 2.95181 0.00000 0.00000 0.01593 0.01593 2.96774 D6 0.95829 0.00003 0.00000 0.01883 0.01883 0.97712 D7 -3.11860 -0.00003 0.00000 0.01539 0.01539 -3.10321 D8 0.87452 0.00000 0.00000 0.01647 0.01647 0.89099 D9 -1.11899 0.00003 0.00000 0.01937 0.01937 -1.09962 D10 -3.10278 -0.00000 0.00000 -0.00327 -0.00327 -3.10605 D11 0.75552 -0.00001 0.00000 -0.00310 -0.00310 0.75242 D12 -1.17902 -0.00000 0.00000 -0.00401 -0.00401 -1.18303 D13 -0.80766 -0.00001 0.00000 -0.00449 -0.00450 -0.81216 D14 3.05064 -0.00001 0.00000 -0.00433 -0.00433 3.04631 D15 1.11610 -0.00001 0.00000 -0.00523 -0.00523 1.11086 D16 1.09694 0.00003 0.00000 -0.00349 -0.00349 1.09345 D17 -1.32794 0.00002 0.00000 -0.00332 -0.00332 -1.33126 D18 3.02070 0.00002 0.00000 -0.00422 -0.00423 3.01647 D19 1.70022 -0.00000 0.00000 0.02171 0.02172 1.72194 D20 -2.36947 -0.00000 0.00000 0.02447 0.02446 -2.34501 D21 -0.38628 0.00002 0.00000 0.02595 0.02595 -0.36034 D22 3.07365 -0.00000 0.00000 -0.00139 -0.00139 3.07226 D23 -1.12376 0.00000 0.00000 -0.00173 -0.00173 -1.12549 D24 0.91858 0.00000 0.00000 -0.00113 -0.00113 0.91745 D25 -0.76052 -0.00000 0.00000 -0.00129 -0.00129 -0.76181 D26 1.32525 0.00000 0.00000 -0.00163 -0.00163 1.32362 D27 -2.91559 0.00001 0.00000 -0.00102 -0.00102 -2.91661 D28 1.07211 0.00001 0.00000 -0.00036 -0.00036 1.07176 D29 -3.12530 0.00002 0.00000 -0.00070 -0.00070 -3.12600 D30 -1.08296 0.00002 0.00000 -0.00009 -0.00009 -1.08305 D31 -3.06539 0.00003 0.00000 0.00002 0.00002 -3.06536 D32 -0.92036 0.00003 0.00000 0.00007 0.00007 -0.92029 D33 1.15106 0.00003 0.00000 0.00001 0.00001 1.15107 D34 0.79327 -0.00002 0.00000 -0.00009 -0.00009 0.79318 D35 2.93829 -0.00002 0.00000 -0.00004 -0.00004 2.93825 D36 -1.27347 -0.00002 0.00000 -0.00010 -0.00010 -1.27357 D37 -1.04937 -0.00000 0.00000 -0.00017 -0.00017 -1.04954 D38 1.09565 -0.00000 0.00000 -0.00012 -0.00012 1.09553 D39 -3.11611 -0.00000 0.00000 -0.00018 -0.00018 -3.11629 D40 2.41252 0.00002 0.00000 0.03145 0.03145 2.44397 D41 -1.75574 0.00004 0.00000 0.03178 0.03178 -1.72396 D42 0.36504 0.00003 0.00000 0.03176 0.03176 0.39680 D43 1.02157 -0.00001 0.00000 0.00316 0.00316 1.02473 D44 -3.11988 -0.00001 0.00000 0.00280 0.00280 -3.11707 D45 -0.97605 -0.00001 0.00000 0.00275 0.00275 -0.97330 D46 -3.08967 0.00000 0.00000 0.00289 0.00289 -3.08677 D47 -0.94793 -0.00000 0.00000 0.00254 0.00254 -0.94540 D48 1.19589 -0.00000 0.00000 0.00248 0.00248 1.19838 D49 -1.16795 0.00001 0.00000 0.00255 0.00255 -1.16540 D50 0.97378 -0.00000 0.00000 0.00219 0.00219 0.97598 D51 3.11761 0.00000 0.00000 0.00214 0.00214 3.11975 D52 -1.04286 0.00001 0.00000 0.01132 0.01132 -1.03154 D53 1.04023 0.00001 0.00000 0.01119 0.01119 1.05142 D54 3.14045 0.00001 0.00000 0.01160 0.01160 -3.13113 D55 1.08107 -0.00000 0.00000 0.01144 0.01144 1.09251 D56 -3.11903 -0.00000 0.00000 0.01131 0.01131 -3.10772 D57 -1.01881 -0.00000 0.00000 0.01172 0.01172 -1.00709 D58 3.11512 -0.00000 0.00000 0.01136 0.01136 3.12649 D59 -1.08498 -0.00000 0.00000 0.01124 0.01124 -1.07374 D60 1.01525 0.00000 0.00000 0.01165 0.01165 1.02689 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.125033 0.001800 NO RMS Displacement 0.035641 0.001200 NO Predicted change in Energy=-2.837743D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212852 -0.016585 -0.186701 2 1 0 -0.199138 -0.114397 0.906820 3 1 0 0.821710 -0.085257 -0.542122 4 6 0 -0.889972 1.276208 -0.630328 5 6 0 -0.315078 2.553096 -0.242515 6 6 0 -1.101328 3.756711 -0.700440 7 1 0 -0.679980 4.695812 -0.333831 8 1 0 -1.059525 3.739652 -1.799461 9 1 0 -2.151476 3.690510 -0.404127 10 6 0 1.183802 2.710373 -0.342371 11 1 0 1.514227 3.677022 0.044363 12 1 0 1.722385 1.916663 0.178248 13 1 0 1.448401 2.658322 -1.409292 14 1 0 -1.966561 1.255616 -0.422380 15 1 0 -0.749473 -0.881126 -0.594599 16 1 0 -0.831322 1.365636 -1.842082 17 8 0 -0.830526 1.578901 -3.344821 18 6 0 -2.049317 1.170006 -3.822014 19 1 0 -2.445445 1.849502 -4.621089 20 6 0 -2.037776 -0.255267 -4.422540 21 1 0 -1.706033 -0.954173 -3.639866 22 6 0 -3.387716 -0.707012 -4.988790 23 1 0 -4.166128 -0.694231 -4.214175 24 1 0 -3.721522 -0.041882 -5.796317 25 1 0 -3.345647 -1.724662 -5.396261 26 1 0 -1.268367 -0.289348 -5.208207 27 1 0 -2.858355 1.174480 -3.043588 28 17 0 -0.555587 2.756980 2.026778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097972 0.000000 3 H 1.096065 1.772685 0.000000 4 C 1.525323 2.184915 2.188886 0.000000 5 C 2.572319 2.906877 2.888418 1.453047 0.000000 6 C 3.910381 4.287506 4.299286 2.490479 1.508832 7 H 4.737778 4.990845 5.015683 3.438852 2.175483 8 H 4.174585 4.787266 4.444083 2.732065 2.094325 9 H 4.189044 4.472977 4.807837 2.733389 2.166146 10 C 3.067764 3.384129 2.826049 2.537772 1.510413 11 H 4.083984 4.249036 3.870179 3.463999 2.166071 12 H 2.759670 2.889338 2.310375 2.808628 2.175625 13 H 3.377813 3.970734 2.944818 2.825777 2.117144 14 H 2.179343 2.601441 3.096245 1.096681 2.107891 15 H 1.096255 1.773415 1.762038 2.162200 3.479447 16 H 2.243507 3.185375 2.554897 1.216464 2.057957 17 O 3.591771 4.619779 3.654371 2.731965 3.292271 18 C 4.242181 5.237816 4.536096 3.397384 4.211097 19 H 5.303824 6.281765 5.572752 4.321381 4.919901 20 C 4.618403 5.639371 4.823195 4.247792 5.322330 21 H 3.877243 4.862953 4.091518 3.833781 5.077174 22 C 5.797974 6.728776 6.154567 5.400748 6.526602 23 H 5.684025 6.503676 6.223612 5.240209 6.414811 24 H 6.616585 7.572614 6.946179 6.036761 7.013023 25 H 6.314384 7.226500 6.604331 6.144077 7.351508 26 H 5.138485 6.210266 5.116876 4.852950 5.800547 27 H 4.071748 4.933393 4.624624 3.115880 4.026767 28 Cl 3.565055 3.102606 4.071179 3.060182 2.291092 6 7 8 9 10 6 C 0.000000 7 H 1.092633 0.000000 8 H 1.099947 1.790633 0.000000 9 H 1.093159 1.783501 1.772493 0.000000 10 C 2.538673 2.723183 2.866189 3.476862 0.000000 11 H 2.720700 2.448573 3.166671 3.693062 1.092316 12 H 3.482991 3.709077 3.869579 4.300290 1.091371 13 H 2.865318 3.136557 2.758839 3.877484 1.100474 14 H 2.661094 3.673973 2.981526 2.441974 3.470952 15 H 4.652370 5.583464 4.785334 4.785578 4.086568 16 H 2.663361 3.658934 2.385340 3.035714 2.849242 17 O 3.436415 4.336343 2.666351 3.853763 3.788464 18 C 4.163406 5.145270 3.416649 4.247979 4.993366 19 H 4.562410 5.440490 3.668110 4.610694 5.676263 20 C 5.552200 6.563104 4.878206 5.632914 5.985095 21 H 5.585546 6.626084 5.083017 5.678161 5.714326 22 C 6.598661 7.628301 5.946857 6.471910 7.359790 23 H 6.445946 7.500857 5.927997 6.148272 7.429936 24 H 6.874786 7.844455 6.112372 6.743257 7.834707 25 H 7.558648 8.599795 6.929795 7.461336 8.107235 26 H 6.059576 6.996968 5.281667 6.300662 6.219953 27 H 3.904536 4.948523 3.371016 3.714410 5.098488 28 Cl 2.955506 3.057290 3.982424 3.054119 2.939475 11 12 13 14 15 11 H 0.000000 12 H 1.777672 0.000000 13 H 1.776288 1.773531 0.000000 14 H 4.265787 3.795532 3.821458 0.000000 15 H 5.129262 3.812480 4.245241 2.465082 0.000000 16 H 3.795100 3.302542 2.656216 1.821105 2.571158 17 O 4.624560 4.363881 3.178825 3.152103 3.690803 18 C 5.825190 5.548453 4.502259 3.401718 4.038929 19 H 6.386335 6.356804 5.111933 4.267456 5.152211 20 C 6.930573 6.326400 5.451797 4.276577 4.087121 21 H 6.737328 5.879945 5.289238 3.911938 3.192804 22 C 8.281390 7.726259 6.893932 5.169496 5.128309 23 H 8.337232 7.796457 7.115470 4.797677 4.980943 24 H 8.680833 8.316697 7.298300 5.800223 6.049403 25 H 9.077277 8.367757 7.621638 5.960153 5.523372 26 H 7.145937 6.544080 5.522801 5.077256 4.680260 27 H 5.909115 5.649270 4.839510 2.769948 3.830203 28 Cl 3.010079 3.051615 3.978980 3.200518 4.488321 16 17 18 19 20 16 H 0.000000 17 O 1.517798 0.000000 18 C 2.332791 1.371262 0.000000 19 H 3.249985 2.076065 1.121228 0.000000 20 C 3.277441 2.446038 1.546663 2.153060 0.000000 21 H 3.062460 2.696299 2.159435 3.061065 1.100501 22 C 4.553327 3.803584 2.583771 2.749334 1.532009 23 H 4.581572 4.129061 2.847817 3.097887 2.183114 24 H 5.096110 4.122454 2.857064 2.566489 2.183529 25 H 5.338910 4.631174 3.540880 3.766418 2.194945 26 H 3.776344 2.674745 2.158965 2.510956 1.100193 27 H 2.364111 2.089591 1.122724 1.764839 2.149194 28 Cl 4.120673 5.506137 6.241641 6.970597 7.270778 21 22 23 24 25 21 H 0.000000 22 C 2.169964 0.000000 23 H 2.539580 1.098233 0.000000 24 H 3.089458 1.098146 1.768165 0.000000 25 H 2.523274 1.097003 1.769832 1.770050 0.000000 26 H 1.758760 2.171227 3.090154 2.534775 2.531914 27 H 2.492902 2.757543 2.563713 3.130832 3.765309 28 Cl 6.870738 8.320961 7.993520 8.891434 9.108845 26 27 28 26 H 0.000000 27 H 3.058828 0.000000 28 Cl 7.882460 5.789271 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.585683 1.948721 0.600185 2 1 0 1.470358 2.516444 0.283035 3 1 0 0.616292 1.863455 1.692499 4 6 0 0.513353 0.586554 -0.082367 5 6 0 1.567797 -0.385762 0.150221 6 6 0 1.408702 -1.675011 -0.617307 7 1 0 2.252204 -2.354419 -0.473237 8 1 0 0.491036 -2.141443 -0.229733 9 1 0 1.267073 -1.494612 -1.686135 10 6 0 2.067894 -0.557940 1.565003 11 1 0 2.908265 -1.254060 1.613460 12 1 0 2.363806 0.388330 2.021183 13 1 0 1.239895 -0.976921 2.156539 14 1 0 0.307081 0.686974 -1.154783 15 1 0 -0.301600 2.542022 0.350188 16 1 0 -0.449259 -0.024877 0.341091 17 8 0 -1.625534 -0.875738 0.783948 18 6 0 -2.618598 -0.728177 -0.150080 19 1 0 -3.146882 -1.692737 -0.368467 20 6 0 -3.710500 0.289231 0.255873 21 1 0 -3.226357 1.263483 0.421830 22 6 0 -4.841689 0.435096 -0.766960 23 1 0 -4.453911 0.756694 -1.742829 24 1 0 -5.361458 -0.519724 -0.922146 25 1 0 -5.591663 1.171169 -0.452079 26 1 0 -4.119522 -0.018152 1.229855 27 1 0 -2.241658 -0.397708 -1.154678 28 17 0 3.479102 0.424453 -0.819093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9308773 0.3719111 0.3584862 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 628.3413086269 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.65D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999993 -0.003701 -0.000671 -0.000082 Ang= -0.43 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12755532. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2056. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1417 883. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2056. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1519 656. Error on total polarization charges = 0.01096 SCF Done: E(RB3LYP) = -851.193646474 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020438 0.000003643 0.000008848 2 1 0.000012257 0.000008238 0.000019774 3 1 -0.000011057 -0.000008189 -0.000025972 4 6 -0.000019178 -0.000036582 0.000074854 5 6 -0.000006934 -0.000024819 -0.000025923 6 6 -0.000009002 -0.000001713 0.000024342 7 1 -0.000011514 0.000002437 -0.000006710 8 1 -0.000002354 -0.000036414 0.000013054 9 1 -0.000007679 0.000000981 0.000000188 10 6 -0.000006689 0.000025100 -0.000024641 11 1 -0.000010451 -0.000002740 -0.000000617 12 1 -0.000000647 -0.000000798 0.000015284 13 1 0.000019603 0.000000643 0.000024564 14 1 -0.000041387 0.000002760 -0.000061073 15 1 -0.000026451 -0.000001541 0.000049235 16 1 0.000039949 0.000049413 -0.000090590 17 8 -0.000037036 0.000069812 -0.000000037 18 6 0.000035313 -0.000039683 0.000002696 19 1 0.000012676 0.000005844 0.000000253 20 6 0.000027154 0.000014866 -0.000036454 21 1 0.000013783 -0.000002170 0.000013119 22 6 -0.000000865 -0.000008488 0.000003385 23 1 0.000018248 -0.000032221 -0.000006818 24 1 0.000004259 0.000011202 0.000008904 25 1 0.000025007 0.000010900 -0.000038346 26 1 0.000004712 -0.000034978 0.000021920 27 1 -0.000005198 -0.000002750 -0.000008500 28 17 0.000003920 0.000027245 0.000045261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090590 RMS 0.000026048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120212 RMS 0.000027261 Search for a saddle point. Step number 18 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02169 0.00171 0.00208 0.00255 0.00286 Eigenvalues --- 0.00363 0.00398 0.00583 0.00705 0.01620 Eigenvalues --- 0.02414 0.02710 0.03310 0.03947 0.04284 Eigenvalues --- 0.04310 0.04384 0.04672 0.04673 0.04694 Eigenvalues --- 0.04728 0.04763 0.04952 0.05136 0.05316 Eigenvalues --- 0.05409 0.05871 0.06082 0.06400 0.06818 Eigenvalues --- 0.06898 0.08816 0.09815 0.10311 0.10934 Eigenvalues --- 0.12177 0.12306 0.12544 0.12797 0.13126 Eigenvalues --- 0.13199 0.14043 0.14271 0.14455 0.14843 Eigenvalues --- 0.15270 0.15605 0.15974 0.17201 0.17510 Eigenvalues --- 0.18589 0.19108 0.21022 0.23596 0.25397 Eigenvalues --- 0.26493 0.27091 0.29573 0.29844 0.30234 Eigenvalues --- 0.31344 0.31991 0.32948 0.33113 0.33159 Eigenvalues --- 0.33199 0.33246 0.33358 0.33511 0.33576 Eigenvalues --- 0.34307 0.34452 0.34532 0.34751 0.35059 Eigenvalues --- 0.35379 0.37855 0.41909 Eigenvectors required to have negative eigenvalues: R17 R10 R7 A50 R5 1 -0.62337 0.59002 0.26065 0.12328 -0.12245 D11 D13 D35 D34 D27 1 -0.12149 0.10906 -0.08382 -0.08340 0.08253 RFO step: Lambda0=3.758162909D-08 Lambda=-1.27354240D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02578003 RMS(Int)= 0.00028614 Iteration 2 RMS(Cart)= 0.00036342 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07487 0.00002 0.00000 0.00010 0.00010 2.07497 R2 2.07126 0.00000 0.00000 0.00008 0.00008 2.07134 R3 2.88244 0.00000 0.00000 0.00003 0.00003 2.88247 R4 2.07162 -0.00000 0.00000 -0.00006 -0.00006 2.07157 R5 2.74586 0.00000 0.00000 -0.00013 -0.00013 2.74573 R6 2.07243 0.00002 0.00000 -0.00003 -0.00003 2.07240 R7 2.29878 0.00009 0.00000 0.00128 0.00128 2.30006 R8 2.85128 -0.00004 0.00000 -0.00019 -0.00019 2.85109 R9 2.85427 0.00003 0.00000 -0.00004 -0.00004 2.85422 R10 4.32954 0.00004 0.00000 0.00117 0.00117 4.33071 R11 2.06478 -0.00000 0.00000 0.00001 0.00001 2.06479 R12 2.07860 -0.00001 0.00000 0.00005 0.00005 2.07865 R13 2.06577 0.00000 0.00000 0.00002 0.00002 2.06579 R14 2.06418 -0.00001 0.00000 -0.00003 -0.00003 2.06415 R15 2.06239 0.00001 0.00000 0.00004 0.00004 2.06244 R16 2.07959 -0.00001 0.00000 -0.00012 -0.00012 2.07948 R17 2.86822 -0.00000 0.00000 -0.00179 -0.00179 2.86643 R18 2.59131 -0.00002 0.00000 0.00011 0.00011 2.59142 R19 2.11881 -0.00000 0.00000 0.00007 0.00007 2.11888 R20 2.92277 0.00002 0.00000 -0.00010 -0.00010 2.92267 R21 2.12164 0.00000 0.00000 -0.00007 -0.00007 2.12158 R22 2.07964 0.00001 0.00000 -0.00009 -0.00009 2.07955 R23 2.89508 0.00000 0.00000 0.00000 0.00000 2.89508 R24 2.07906 -0.00002 0.00000 0.00002 0.00002 2.07909 R25 2.07536 -0.00001 0.00000 -0.00007 -0.00007 2.07529 R26 2.07519 -0.00000 0.00000 0.00004 0.00004 2.07524 R27 2.07304 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A1 1.88135 0.00001 0.00000 0.00018 0.00018 1.88153 A2 1.95057 0.00000 0.00000 -0.00051 -0.00051 1.95006 A3 1.88224 -0.00001 0.00000 -0.00008 -0.00008 1.88216 A4 1.95822 -0.00001 0.00000 -0.00017 -0.00017 1.95805 A5 1.86708 0.00000 0.00000 0.00020 0.00020 1.86728 A6 1.92079 0.00001 0.00000 0.00041 0.00041 1.92120 A7 2.08466 -0.00000 0.00000 -0.00059 -0.00058 2.08407 A8 1.94413 -0.00003 0.00000 0.00068 0.00068 1.94481 A9 1.90776 0.00008 0.00000 0.00198 0.00197 1.90973 A10 1.93295 0.00004 0.00000 0.00021 0.00021 1.93317 A11 1.75400 -0.00009 0.00000 -0.00278 -0.00278 1.75123 A12 1.81068 -0.00000 0.00000 0.00039 0.00039 1.81107 A13 1.99745 -0.00005 0.00000 -0.00014 -0.00014 1.99732 A14 2.05611 0.00001 0.00000 -0.00021 -0.00021 2.05589 A15 1.87656 0.00005 0.00000 0.00039 0.00039 1.87695 A16 1.99763 0.00004 0.00000 0.00041 0.00041 1.99804 A17 1.74662 -0.00000 0.00000 0.00020 0.00020 1.74682 A18 1.73188 -0.00003 0.00000 -0.00065 -0.00065 1.73124 A19 1.96367 0.00002 0.00000 0.00026 0.00026 1.96393 A20 1.84530 -0.00005 0.00000 -0.00081 -0.00081 1.84449 A21 1.94983 0.00000 0.00000 -0.00006 -0.00006 1.94976 A22 1.91126 0.00002 0.00000 0.00061 0.00061 1.91187 A23 1.90875 -0.00000 0.00000 0.00000 0.00000 1.90875 A24 1.88221 0.00001 0.00000 -0.00002 -0.00002 1.88219 A25 1.94865 -0.00000 0.00000 0.00001 0.00001 1.94866 A26 1.96325 -0.00000 0.00000 -0.00013 -0.00013 1.96312 A27 1.87316 0.00004 0.00000 0.00001 0.00001 1.87317 A28 1.90225 -0.00000 0.00000 0.00009 0.00009 1.90233 A29 1.88849 -0.00001 0.00000 -0.00003 -0.00003 1.88847 A30 1.88539 -0.00002 0.00000 0.00006 0.00006 1.88546 A31 1.87777 0.00004 0.00000 0.00154 0.00154 1.87932 A32 1.96201 0.00000 0.00000 0.00049 0.00049 1.96250 A33 1.98588 -0.00003 0.00000 -0.00058 -0.00058 1.98530 A34 1.98015 0.00001 0.00000 -0.00031 -0.00031 1.97984 A35 1.85916 0.00000 0.00000 -0.00015 -0.00015 1.85902 A36 1.81020 -0.00001 0.00000 0.00005 0.00005 1.81025 A37 1.85277 0.00002 0.00000 0.00056 0.00056 1.85333 A38 1.88741 0.00001 0.00000 -0.00035 -0.00035 1.88706 A39 1.99179 0.00000 0.00000 0.00013 0.00013 1.99191 A40 1.88708 -0.00000 0.00000 0.00006 0.00006 1.88714 A41 1.91901 -0.00000 0.00000 0.00021 0.00021 1.91923 A42 1.85187 -0.00001 0.00000 -0.00009 -0.00009 1.85179 A43 1.92106 -0.00000 0.00000 0.00001 0.00001 1.92107 A44 1.93952 0.00001 0.00000 0.00026 0.00026 1.93978 A45 1.94019 -0.00000 0.00000 -0.00019 -0.00019 1.94000 A46 1.95739 -0.00000 0.00000 -0.00009 -0.00009 1.95731 A47 1.87147 0.00000 0.00000 0.00002 0.00002 1.87150 A48 1.87545 0.00000 0.00000 0.00008 0.00008 1.87553 A49 1.87590 -0.00000 0.00000 -0.00009 -0.00009 1.87581 A50 3.06993 -0.00012 0.00000 -0.00458 -0.00458 3.06535 A51 3.18491 -0.00003 0.00000 -0.00059 -0.00058 3.18432 D1 1.08912 0.00001 0.00000 -0.01336 -0.01336 1.07576 D2 -1.19987 -0.00002 0.00000 -0.01384 -0.01384 -1.21370 D3 3.09270 -0.00004 0.00000 -0.01585 -0.01585 3.07686 D4 -1.02646 0.00001 0.00000 -0.01310 -0.01310 -1.03957 D5 2.96774 -0.00002 0.00000 -0.01358 -0.01358 2.95415 D6 0.97712 -0.00005 0.00000 -0.01560 -0.01560 0.96152 D7 -3.10321 -0.00000 0.00000 -0.01352 -0.01352 -3.11672 D8 0.89099 -0.00003 0.00000 -0.01400 -0.01400 0.87700 D9 -1.09962 -0.00006 0.00000 -0.01601 -0.01601 -1.11563 D10 -3.10605 0.00002 0.00000 0.00208 0.00208 -3.10397 D11 0.75242 0.00002 0.00000 0.00183 0.00183 0.75425 D12 -1.18303 0.00002 0.00000 0.00249 0.00249 -1.18054 D13 -0.81216 0.00002 0.00000 0.00276 0.00276 -0.80939 D14 3.04631 0.00002 0.00000 0.00252 0.00252 3.04883 D15 1.11086 0.00002 0.00000 0.00317 0.00317 1.11404 D16 1.09345 -0.00001 0.00000 0.00198 0.00197 1.09543 D17 -1.33126 -0.00001 0.00000 0.00173 0.00173 -1.32953 D18 3.01647 -0.00001 0.00000 0.00239 0.00239 3.01886 D19 1.72194 -0.00005 0.00000 -0.01849 -0.01849 1.70345 D20 -2.34501 -0.00008 0.00000 -0.02026 -0.02027 -2.36528 D21 -0.36034 -0.00008 0.00000 -0.02150 -0.02150 -0.38184 D22 3.07226 0.00002 0.00000 0.00242 0.00242 3.07468 D23 -1.12549 0.00002 0.00000 0.00280 0.00280 -1.12270 D24 0.91745 0.00001 0.00000 0.00227 0.00227 0.91972 D25 -0.76181 0.00001 0.00000 0.00240 0.00240 -0.75941 D26 1.32362 0.00002 0.00000 0.00278 0.00278 1.32641 D27 -2.91661 0.00000 0.00000 0.00225 0.00225 -2.91436 D28 1.07176 -0.00001 0.00000 0.00190 0.00190 1.07365 D29 -3.12600 -0.00001 0.00000 0.00228 0.00228 -3.12372 D30 -1.08305 -0.00002 0.00000 0.00175 0.00175 -1.08130 D31 -3.06536 -0.00002 0.00000 0.00055 0.00055 -3.06482 D32 -0.92029 -0.00003 0.00000 0.00056 0.00056 -0.91973 D33 1.15107 -0.00003 0.00000 0.00057 0.00057 1.15164 D34 0.79318 0.00001 0.00000 0.00052 0.00052 0.79369 D35 2.93825 0.00000 0.00000 0.00053 0.00053 2.93878 D36 -1.27357 0.00000 0.00000 0.00054 0.00054 -1.27304 D37 -1.04954 0.00002 0.00000 0.00050 0.00050 -1.04904 D38 1.09553 0.00001 0.00000 0.00052 0.00052 1.09605 D39 -3.11629 0.00001 0.00000 0.00052 0.00052 -3.11577 D40 2.44397 -0.00002 0.00000 -0.01986 -0.01986 2.42411 D41 -1.72396 -0.00004 0.00000 -0.02012 -0.02012 -1.74408 D42 0.39680 -0.00003 0.00000 -0.02006 -0.02006 0.37674 D43 1.02473 0.00000 0.00000 -0.00257 -0.00257 1.02216 D44 -3.11707 0.00001 0.00000 -0.00247 -0.00247 -3.11954 D45 -0.97330 0.00001 0.00000 -0.00233 -0.00233 -0.97563 D46 -3.08677 -0.00001 0.00000 -0.00244 -0.00244 -3.08921 D47 -0.94540 -0.00001 0.00000 -0.00234 -0.00234 -0.94773 D48 1.19838 -0.00001 0.00000 -0.00219 -0.00219 1.19619 D49 -1.16540 -0.00001 0.00000 -0.00221 -0.00221 -1.16761 D50 0.97598 -0.00000 0.00000 -0.00210 -0.00210 0.97387 D51 3.11975 -0.00001 0.00000 -0.00196 -0.00196 3.11779 D52 -1.03154 -0.00002 0.00000 -0.00943 -0.00943 -1.04097 D53 1.05142 -0.00002 0.00000 -0.00935 -0.00935 1.04207 D54 -3.13113 -0.00003 0.00000 -0.00965 -0.00965 -3.14079 D55 1.09251 -0.00001 0.00000 -0.00964 -0.00964 1.08287 D56 -3.10772 -0.00001 0.00000 -0.00956 -0.00956 -3.11727 D57 -1.00709 -0.00002 0.00000 -0.00986 -0.00986 -1.01695 D58 3.12649 -0.00002 0.00000 -0.00961 -0.00961 3.11687 D59 -1.07374 -0.00002 0.00000 -0.00953 -0.00953 -1.08327 D60 1.02689 -0.00003 0.00000 -0.00983 -0.00983 1.01706 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.096753 0.001800 NO RMS Displacement 0.025792 0.001200 NO Predicted change in Energy=-6.382820D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230447 -0.012572 -0.171788 2 1 0 -0.199246 -0.097715 0.922488 3 1 0 0.797006 -0.097699 -0.544001 4 6 0 -0.899442 1.283386 -0.618542 5 6 0 -0.311086 2.557071 -0.240775 6 6 0 -1.091009 3.764966 -0.697929 7 1 0 -0.658044 4.702478 -0.340890 8 1 0 -1.059858 3.740397 -1.797187 9 1 0 -2.138814 3.709646 -0.391232 10 6 0 1.188251 2.701098 -0.352677 11 1 0 1.529878 3.666359 0.027702 12 1 0 1.723889 1.904740 0.166983 13 1 0 1.444208 2.642669 -1.421311 14 1 0 -1.975046 1.273389 -0.404883 15 1 0 -0.784267 -0.875244 -0.560105 16 1 0 -0.845864 1.369217 -1.831468 17 8 0 -0.850418 1.585334 -3.332836 18 6 0 -2.064480 1.163089 -3.810628 19 1 0 -2.479055 1.850600 -4.593372 20 6 0 -2.029134 -0.249201 -4.440069 21 1 0 -1.676265 -0.956440 -3.674375 22 6 0 -3.374401 -0.717271 -5.004182 23 1 0 -4.143980 -0.745431 -4.221245 24 1 0 -3.733203 -0.037691 -5.788660 25 1 0 -3.312626 -1.721544 -5.441254 26 1 0 -1.265988 -0.251715 -5.232568 27 1 0 -2.867996 1.136484 -3.026991 28 17 0 -0.531164 2.773151 2.030087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098027 0.000000 3 H 1.096106 1.772882 0.000000 4 C 1.525336 2.184602 2.188809 0.000000 5 C 2.571834 2.900617 2.892684 1.452978 0.000000 6 C 3.909884 4.282674 4.302148 2.490229 1.508734 7 H 4.737419 4.984825 5.019973 3.438831 2.175586 8 H 4.173084 4.782091 4.444030 2.729807 2.093643 9 H 4.188667 4.470323 4.810224 2.733944 2.166023 10 C 3.067480 3.374100 2.832480 2.537529 1.510390 11 H 4.083267 4.237778 3.877122 3.463782 2.166044 12 H 2.758674 2.877336 2.318269 2.808023 2.175529 13 H 3.378770 3.962833 2.949264 2.825736 2.117086 14 H 2.179830 2.606781 3.095724 1.096665 2.107969 15 H 1.096225 1.773382 1.762175 2.162490 3.479463 16 H 2.245577 3.186578 2.551163 1.217139 2.056038 17 O 3.595816 4.622170 3.650233 2.731477 3.285726 18 C 4.241110 5.241289 4.522006 3.400176 4.214431 19 H 5.298874 6.278390 5.561102 4.314649 4.913685 20 C 4.637832 5.668197 4.815533 4.269555 5.334878 21 H 3.905047 4.904094 4.080899 3.867608 5.098832 22 C 5.808019 6.752102 6.138218 5.418662 6.541809 23 H 5.678990 6.514480 6.193143 5.255720 6.437526 24 H 6.619606 7.584983 6.930573 6.041984 7.015890 25 H 6.339375 7.268230 6.596137 6.173460 7.372976 26 H 5.171173 6.248709 5.124678 4.876487 5.806816 27 H 4.053293 4.923805 4.595724 3.114067 4.039661 28 Cl 3.563557 3.094966 4.078204 3.061088 2.291710 6 7 8 9 10 6 C 0.000000 7 H 1.092641 0.000000 8 H 1.099974 1.791049 0.000000 9 H 1.093169 1.783516 1.772513 0.000000 10 C 2.538905 2.722952 2.867185 3.476782 0.000000 11 H 2.721270 2.448756 3.168980 3.692787 1.092302 12 H 3.483125 3.709297 3.869994 4.299972 1.091394 13 H 2.865337 3.135218 2.759826 3.877828 1.100413 14 H 2.659953 3.673859 2.976946 2.441793 3.470954 15 H 4.652380 5.583455 4.786488 4.783778 4.089508 16 H 2.661696 3.656191 2.381064 3.037040 2.845761 17 O 3.428034 4.324967 2.654502 3.850416 3.779212 18 C 4.172087 5.152127 3.421363 4.264123 4.990306 19 H 4.556968 5.434418 3.661162 4.607581 5.670625 20 C 5.567516 6.572844 4.882747 5.663707 5.980184 21 H 5.611901 6.646221 5.095495 5.724101 5.711104 22 C 6.621794 7.648436 5.959256 6.511803 7.357958 23 H 6.486761 7.542454 5.959070 6.207850 7.434855 24 H 6.881638 7.848822 6.111676 6.761423 7.827617 25 H 7.585283 8.621402 6.941685 7.508554 8.106249 26 H 6.060305 6.988715 5.270796 6.316070 6.209326 27 H 3.935878 4.981500 3.400315 3.755010 5.104225 28 Cl 2.956212 3.059401 3.982852 3.053579 2.939242 11 12 13 14 15 11 H 0.000000 12 H 1.777734 0.000000 13 H 1.776209 1.773539 0.000000 14 H 4.265902 3.795755 3.820910 0.000000 15 H 5.130978 3.814160 4.252469 2.461437 0.000000 16 H 3.791770 3.299124 2.652233 1.821917 2.580264 17 O 4.614075 4.356352 3.168153 3.151985 3.707675 18 C 5.823963 5.542849 4.495429 3.408704 4.044706 19 H 6.381446 6.350485 5.106990 4.258010 5.154588 20 C 6.925254 6.320567 5.435063 4.313228 4.122589 21 H 6.734611 5.873962 5.269462 3.968751 3.240513 22 C 8.281788 7.720651 6.880781 5.203314 5.146219 23 H 8.349257 7.791780 7.109620 4.831618 4.970761 24 H 8.674680 8.307983 7.284480 5.813356 6.060982 25 H 9.076828 8.364732 7.604851 6.010306 5.561873 26 H 7.130120 6.537952 5.499845 5.112265 4.738434 27 H 5.922222 5.645980 4.841684 2.773365 3.804537 28 Cl 3.009196 3.051321 3.978853 3.203616 4.481511 16 17 18 19 20 16 H 0.000000 17 O 1.516850 0.000000 18 C 2.333364 1.371322 0.000000 19 H 3.244559 2.076483 1.121264 0.000000 20 C 3.290016 2.445579 1.546612 2.152928 0.000000 21 H 3.081323 2.694306 2.159092 3.060802 1.100450 22 C 4.562132 3.803403 2.583838 2.750340 1.532011 23 H 4.589154 4.131499 2.852258 3.106417 2.183278 24 H 5.096615 4.120162 2.852914 2.562663 2.183412 25 H 5.354276 4.630695 3.540892 3.764832 2.194884 26 H 3.790963 2.675150 2.158975 2.509946 1.100205 27 H 2.360606 2.089409 1.122689 1.764876 2.149558 28 Cl 4.120882 5.502160 6.249584 6.965314 7.296673 21 22 23 24 25 21 H 0.000000 22 C 2.170082 0.000000 23 H 2.536378 1.098197 0.000000 24 H 3.089547 1.098168 1.768170 0.000000 25 H 2.526841 1.097002 1.769850 1.770011 0.000000 26 H 1.758673 2.171245 3.090205 2.538148 2.528374 27 H 2.493924 2.757197 2.568264 3.123153 3.767583 28 Cl 6.911004 8.351526 8.031936 8.904307 9.152035 26 27 28 26 H 0.000000 27 H 3.059100 0.000000 28 Cl 7.901641 5.806332 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.588429 1.956009 0.571815 2 1 0 1.484260 2.513070 0.267131 3 1 0 0.596358 1.880731 1.665304 4 6 0 0.518669 0.588005 -0.099266 5 6 0 1.569192 -0.383989 0.151284 6 6 0 1.415657 -1.678682 -0.607976 7 1 0 2.255298 -2.359473 -0.448630 8 1 0 0.491713 -2.138651 -0.227581 9 1 0 1.287261 -1.506194 -1.679788 10 6 0 2.054841 -0.545608 1.572305 11 1 0 2.893956 -1.242117 1.634646 12 1 0 2.347073 0.403998 2.023957 13 1 0 1.220561 -0.959182 2.158686 14 1 0 0.321197 0.678628 -1.174193 15 1 0 -0.288364 2.554467 0.298334 16 1 0 -0.447268 -0.020787 0.322358 17 8 0 -1.621876 -0.873874 0.762096 18 6 0 -2.620060 -0.717842 -0.165162 19 1 0 -3.136764 -1.683737 -0.404530 20 6 0 -3.723495 0.275272 0.268620 21 1 0 -3.250721 1.250714 0.458323 22 6 0 -4.858807 0.433117 -0.747849 23 1 0 -4.478888 0.793329 -1.713223 24 1 0 -5.360919 -0.525784 -0.933230 25 1 0 -5.621898 1.144347 -0.408353 26 1 0 -4.126419 -0.061648 1.235361 27 1 0 -2.250678 -0.359103 -1.162806 28 17 0 3.492511 0.415923 -0.804185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9467637 0.3705996 0.3568788 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 628.1337283868 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.65D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001617 0.000494 -0.000045 Ang= 0.19 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12767907. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 154. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1580 712. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 154. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1730 737. Error on total polarization charges = 0.01101 SCF Done: E(RB3LYP) = -851.193652770 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006220 -0.000003243 0.000004424 2 1 0.000002742 0.000003039 -0.000004511 3 1 -0.000004469 -0.000000872 0.000001908 4 6 -0.000003202 0.000004789 -0.000013375 5 6 -0.000009372 0.000001724 0.000013994 6 6 -0.000006558 -0.000003462 -0.000000464 7 1 -0.000006914 -0.000000364 -0.000004187 8 1 -0.000018889 0.000006206 0.000009051 9 1 -0.000004740 0.000000137 0.000000987 10 6 -0.000007916 0.000006450 0.000009809 11 1 -0.000008987 -0.000000441 0.000011101 12 1 -0.000006520 0.000001180 0.000008299 13 1 -0.000002207 0.000004444 0.000007308 14 1 -0.000004925 0.000000182 -0.000012254 15 1 -0.000006457 0.000002447 -0.000015218 16 1 0.000012286 -0.000016372 -0.000001117 17 8 0.000006709 0.000013719 0.000008619 18 6 0.000003199 -0.000004778 -0.000013069 19 1 0.000012230 -0.000001652 -0.000003172 20 6 0.000008672 -0.000001422 0.000001042 21 1 0.000012817 0.000001373 0.000021513 22 6 0.000010966 -0.000001573 -0.000006155 23 1 0.000010023 -0.000006507 -0.000009116 24 1 0.000011066 -0.000000261 -0.000005793 25 1 0.000014560 0.000000182 -0.000010614 26 1 0.000013130 -0.000000022 -0.000003312 27 1 0.000001974 -0.000003041 -0.000005451 28 17 -0.000022998 -0.000001864 0.000009751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022998 RMS 0.000008325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097940 RMS 0.000016576 Search for a saddle point. Step number 19 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02197 0.00015 0.00197 0.00252 0.00263 Eigenvalues --- 0.00321 0.00399 0.00612 0.00686 0.01620 Eigenvalues --- 0.02415 0.02724 0.03294 0.03941 0.04238 Eigenvalues --- 0.04286 0.04384 0.04672 0.04675 0.04695 Eigenvalues --- 0.04732 0.04772 0.04984 0.05174 0.05329 Eigenvalues --- 0.05406 0.05854 0.06179 0.06373 0.06819 Eigenvalues --- 0.07289 0.08406 0.10059 0.10313 0.10930 Eigenvalues --- 0.12182 0.12306 0.12544 0.12801 0.13128 Eigenvalues --- 0.13221 0.14089 0.14280 0.14447 0.14867 Eigenvalues --- 0.15289 0.15614 0.15974 0.17203 0.17514 Eigenvalues --- 0.18602 0.19184 0.21232 0.23596 0.25396 Eigenvalues --- 0.26493 0.27090 0.29579 0.29843 0.30264 Eigenvalues --- 0.31339 0.31991 0.32949 0.33113 0.33158 Eigenvalues --- 0.33198 0.33246 0.33363 0.33511 0.33573 Eigenvalues --- 0.34307 0.34452 0.34533 0.34750 0.35058 Eigenvalues --- 0.35379 0.37889 0.41913 Eigenvectors required to have negative eigenvalues: R17 R10 R7 R5 D11 1 -0.61930 0.59108 0.26051 -0.12172 -0.12019 A50 D13 D27 D25 D26 1 0.11242 0.10956 0.09585 0.09451 0.08961 RFO step: Lambda0=5.110406056D-08 Lambda=-1.32567542D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06030298 RMS(Int)= 0.00089357 Iteration 2 RMS(Cart)= 0.00177412 RMS(Int)= 0.00000779 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000775 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07497 -0.00001 0.00000 -0.00016 -0.00016 2.07481 R2 2.07134 -0.00000 0.00000 0.00030 0.00030 2.07164 R3 2.88247 -0.00001 0.00000 0.00049 0.00049 2.88296 R4 2.07157 0.00001 0.00000 0.00011 0.00011 2.07168 R5 2.74573 0.00000 0.00000 0.00273 0.00273 2.74847 R6 2.07240 -0.00000 0.00000 -0.00027 -0.00027 2.07213 R7 2.30006 -0.00003 0.00000 -0.00908 -0.00908 2.29098 R8 2.85109 0.00001 0.00000 0.00065 0.00065 2.85174 R9 2.85422 0.00000 0.00000 0.00017 0.00017 2.85440 R10 4.33071 0.00001 0.00000 -0.01353 -0.01353 4.31717 R11 2.06479 -0.00000 0.00000 0.00020 0.00020 2.06500 R12 2.07865 -0.00001 0.00000 -0.00001 -0.00001 2.07864 R13 2.06579 -0.00000 0.00000 -0.00015 -0.00015 2.06564 R14 2.06415 -0.00000 0.00000 -0.00018 -0.00018 2.06398 R15 2.06244 0.00000 0.00000 0.00037 0.00037 2.06280 R16 2.07948 0.00000 0.00000 0.00042 0.00042 2.07989 R17 2.86643 -0.00003 0.00000 0.01867 0.01867 2.88510 R18 2.59142 -0.00000 0.00000 -0.00095 -0.00095 2.59048 R19 2.11888 -0.00000 0.00000 -0.00041 -0.00041 2.11848 R20 2.92267 -0.00001 0.00000 -0.00013 -0.00013 2.92254 R21 2.12158 0.00000 0.00000 0.00086 0.00086 2.12244 R22 2.07955 0.00002 0.00000 0.00064 0.00064 2.08019 R23 2.89508 0.00000 0.00000 0.00001 0.00001 2.89509 R24 2.07909 0.00000 0.00000 0.00002 0.00002 2.07911 R25 2.07529 0.00000 0.00000 -0.00005 -0.00005 2.07524 R26 2.07524 -0.00000 0.00000 0.00013 0.00013 2.07536 R27 2.07303 -0.00000 0.00000 -0.00001 -0.00001 2.07303 A1 1.88153 -0.00000 0.00000 0.00029 0.00030 1.88183 A2 1.95006 0.00001 0.00000 0.00266 0.00267 1.95272 A3 1.88216 0.00001 0.00000 0.00137 0.00137 1.88353 A4 1.95805 0.00000 0.00000 -0.00165 -0.00165 1.95639 A5 1.86728 0.00000 0.00000 -0.00056 -0.00057 1.86671 A6 1.92120 -0.00002 0.00000 -0.00210 -0.00210 1.91910 A7 2.08407 0.00001 0.00000 -0.00191 -0.00193 2.08214 A8 1.94481 0.00001 0.00000 0.00401 0.00400 1.94881 A9 1.90973 -0.00005 0.00000 -0.00331 -0.00331 1.90642 A10 1.93317 -0.00002 0.00000 -0.00091 -0.00089 1.93228 A11 1.75123 0.00004 0.00000 0.00619 0.00620 1.75742 A12 1.81107 0.00000 0.00000 -0.00468 -0.00467 1.80640 A13 1.99732 0.00000 0.00000 -0.00229 -0.00230 1.99502 A14 2.05589 -0.00001 0.00000 -0.00259 -0.00259 2.05330 A15 1.87695 -0.00000 0.00000 -0.00151 -0.00150 1.87545 A16 1.99804 0.00001 0.00000 0.00075 0.00074 1.99878 A17 1.74682 -0.00001 0.00000 0.00279 0.00278 1.74961 A18 1.73124 0.00001 0.00000 0.00497 0.00497 1.73620 A19 1.96393 -0.00000 0.00000 0.00095 0.00095 1.96488 A20 1.84449 0.00002 0.00000 -0.00033 -0.00033 1.84416 A21 1.94976 -0.00000 0.00000 -0.00046 -0.00046 1.94930 A22 1.91187 -0.00001 0.00000 0.00088 0.00088 1.91274 A23 1.90875 0.00000 0.00000 0.00029 0.00029 1.90904 A24 1.88219 -0.00001 0.00000 -0.00143 -0.00143 1.88076 A25 1.94866 0.00000 0.00000 0.00096 0.00096 1.94962 A26 1.96312 -0.00000 0.00000 -0.00070 -0.00070 1.96241 A27 1.87317 0.00000 0.00000 0.00074 0.00074 1.87391 A28 1.90233 -0.00000 0.00000 0.00046 0.00046 1.90279 A29 1.88847 -0.00000 0.00000 -0.00080 -0.00080 1.88767 A30 1.88546 -0.00000 0.00000 -0.00074 -0.00074 1.88472 A31 1.87932 -0.00010 0.00000 -0.01311 -0.01311 1.86621 A32 1.96250 0.00000 0.00000 -0.00128 -0.00128 1.96122 A33 1.98530 -0.00001 0.00000 0.00124 0.00124 1.98653 A34 1.97984 0.00000 0.00000 0.00073 0.00073 1.98057 A35 1.85902 0.00002 0.00000 0.00172 0.00172 1.86073 A36 1.81025 0.00000 0.00000 0.00061 0.00062 1.81087 A37 1.85333 -0.00002 0.00000 -0.00310 -0.00310 1.85023 A38 1.88706 -0.00001 0.00000 -0.00229 -0.00229 1.88477 A39 1.99191 -0.00000 0.00000 -0.00009 -0.00009 1.99183 A40 1.88714 0.00000 0.00000 0.00079 0.00079 1.88793 A41 1.91923 0.00001 0.00000 -0.00075 -0.00075 1.91847 A42 1.85179 0.00000 0.00000 0.00086 0.00086 1.85265 A43 1.92107 0.00000 0.00000 0.00151 0.00151 1.92258 A44 1.93978 -0.00000 0.00000 -0.00004 -0.00004 1.93974 A45 1.94000 0.00000 0.00000 -0.00024 -0.00024 1.93976 A46 1.95731 0.00000 0.00000 0.00047 0.00047 1.95777 A47 1.87150 -0.00000 0.00000 -0.00029 -0.00029 1.87121 A48 1.87553 -0.00000 0.00000 -0.00003 -0.00003 1.87550 A49 1.87581 -0.00000 0.00000 0.00011 0.00011 1.87592 A50 3.06535 0.00010 0.00000 0.00246 0.00246 3.06782 A51 3.18432 0.00005 0.00000 0.02081 0.02080 3.20512 D1 1.07576 -0.00001 0.00000 -0.06318 -0.06317 1.01259 D2 -1.21370 -0.00001 0.00000 -0.06422 -0.06422 -1.27792 D3 3.07686 0.00001 0.00000 -0.05885 -0.05885 3.01801 D4 -1.03957 -0.00001 0.00000 -0.06430 -0.06429 -1.10386 D5 2.95415 -0.00001 0.00000 -0.06533 -0.06534 2.88881 D6 0.96152 0.00001 0.00000 -0.05997 -0.05997 0.90156 D7 -3.11672 -0.00001 0.00000 -0.06113 -0.06112 3.10534 D8 0.87700 -0.00000 0.00000 -0.06216 -0.06217 0.81483 D9 -1.11563 0.00002 0.00000 -0.05680 -0.05680 -1.17243 D10 -3.10397 -0.00001 0.00000 -0.01896 -0.01896 -3.12293 D11 0.75425 -0.00001 0.00000 -0.01385 -0.01385 0.74040 D12 -1.18054 -0.00001 0.00000 -0.01765 -0.01765 -1.19819 D13 -0.80939 0.00000 0.00000 -0.01576 -0.01576 -0.82516 D14 3.04883 -0.00000 0.00000 -0.01065 -0.01066 3.03817 D15 1.11404 -0.00000 0.00000 -0.01445 -0.01446 1.09958 D16 1.09543 0.00002 0.00000 -0.01841 -0.01840 1.07703 D17 -1.32953 0.00001 0.00000 -0.01330 -0.01330 -1.34283 D18 3.01886 0.00001 0.00000 -0.01710 -0.01709 3.00177 D19 1.70345 -0.00002 0.00000 -0.03243 -0.03244 1.67101 D20 -2.36528 0.00001 0.00000 -0.02679 -0.02673 -2.39201 D21 -0.38184 0.00001 0.00000 -0.02803 -0.02807 -0.40991 D22 3.07468 0.00000 0.00000 0.02410 0.02410 3.09878 D23 -1.12270 0.00000 0.00000 0.02549 0.02549 -1.09721 D24 0.91972 0.00000 0.00000 0.02335 0.02335 0.94307 D25 -0.75941 0.00000 0.00000 0.01782 0.01782 -0.74159 D26 1.32641 0.00000 0.00000 0.01921 0.01921 1.34561 D27 -2.91436 0.00000 0.00000 0.01707 0.01707 -2.89730 D28 1.07365 0.00001 0.00000 0.02517 0.02517 1.09882 D29 -3.12372 0.00001 0.00000 0.02656 0.02656 -3.09716 D30 -1.08130 0.00001 0.00000 0.02442 0.02442 -1.05688 D31 -3.06482 0.00000 0.00000 0.01432 0.01432 -3.05050 D32 -0.91973 0.00000 0.00000 0.01512 0.01512 -0.90461 D33 1.15164 0.00000 0.00000 0.01428 0.01428 1.16592 D34 0.79369 -0.00000 0.00000 0.02063 0.02064 0.81433 D35 2.93878 -0.00000 0.00000 0.02144 0.02144 2.96022 D36 -1.27304 -0.00000 0.00000 0.02060 0.02060 -1.25244 D37 -1.04904 0.00000 0.00000 0.01467 0.01466 -1.03438 D38 1.09605 0.00000 0.00000 0.01547 0.01547 1.11151 D39 -3.11577 0.00000 0.00000 0.01463 0.01462 -3.10114 D40 2.42411 0.00003 0.00000 0.08093 0.08093 2.50504 D41 -1.74408 0.00005 0.00000 0.08315 0.08315 -1.66093 D42 0.37674 0.00002 0.00000 0.08053 0.08053 0.45727 D43 1.02216 -0.00001 0.00000 0.00284 0.00283 1.02500 D44 -3.11954 -0.00001 0.00000 0.00011 0.00011 -3.11943 D45 -0.97563 -0.00001 0.00000 0.00259 0.00259 -0.97304 D46 -3.08921 0.00000 0.00000 0.00328 0.00328 -3.08593 D47 -0.94773 0.00000 0.00000 0.00056 0.00056 -0.94717 D48 1.19619 0.00000 0.00000 0.00304 0.00304 1.19922 D49 -1.16761 0.00000 0.00000 0.00338 0.00338 -1.16423 D50 0.97387 0.00000 0.00000 0.00066 0.00066 0.97453 D51 3.11779 0.00001 0.00000 0.00314 0.00314 3.12092 D52 -1.04097 0.00000 0.00000 -0.02203 -0.02203 -1.06301 D53 1.04207 0.00000 0.00000 -0.02258 -0.02258 1.01949 D54 -3.14079 0.00000 0.00000 -0.02229 -0.02229 3.12011 D55 1.08287 -0.00001 0.00000 -0.02563 -0.02563 1.05723 D56 -3.11727 -0.00001 0.00000 -0.02618 -0.02618 3.13973 D57 -1.01695 -0.00001 0.00000 -0.02589 -0.02589 -1.04283 D58 3.11687 -0.00000 0.00000 -0.02414 -0.02414 3.09273 D59 -1.08327 -0.00000 0.00000 -0.02469 -0.02469 -1.10796 D60 1.01706 -0.00000 0.00000 -0.02439 -0.02439 0.99267 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.235310 0.001800 NO RMS Displacement 0.060432 0.001200 NO Predicted change in Energy=-7.082414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236523 -0.018684 -0.251097 2 1 0 -0.159122 -0.110359 0.840268 3 1 0 0.772269 -0.118159 -0.668522 4 6 0 -0.902748 1.289543 -0.665983 5 6 0 -0.318437 2.551840 -0.241082 6 6 0 -1.081762 3.772839 -0.692535 7 1 0 -0.642825 4.702628 -0.322499 8 1 0 -1.042267 3.758148 -1.791694 9 1 0 -2.132755 3.724679 -0.395987 10 6 0 1.183986 2.688875 -0.315236 11 1 0 1.524772 3.635264 0.110361 12 1 0 1.702368 1.867542 0.183016 13 1 0 1.463359 2.671167 -1.379675 14 1 0 -1.981117 1.275176 -0.467788 15 1 0 -0.820691 -0.869656 -0.620465 16 1 0 -0.838010 1.406006 -1.870972 17 8 0 -0.857854 1.655957 -3.376970 18 6 0 -2.065618 1.202872 -3.840837 19 1 0 -2.475026 1.845346 -4.663250 20 6 0 -2.021707 -0.242535 -4.389163 21 1 0 -1.676544 -0.903118 -3.579080 22 6 0 -3.360988 -0.745103 -4.937634 23 1 0 -4.131733 -0.752087 -4.155407 24 1 0 -3.725277 -0.098368 -5.747045 25 1 0 -3.288490 -1.764118 -5.337331 26 1 0 -1.249959 -0.289253 -5.171915 27 1 0 -2.876463 1.214903 -3.063764 28 17 0 -0.599435 2.710203 2.020582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097940 0.000000 3 H 1.096266 1.773132 0.000000 4 C 1.525597 2.186664 2.187993 0.000000 5 C 2.571848 2.877846 2.915688 1.454425 0.000000 6 C 3.909597 4.275509 4.310206 2.489881 1.509077 7 H 4.739301 4.975022 5.036091 3.440159 2.176637 8 H 4.157778 4.761566 4.424908 2.716744 2.093682 9 H 4.198745 4.486766 4.825023 2.741478 2.165940 10 C 3.058241 3.312829 2.858979 2.536851 1.510481 11 H 4.072364 4.171085 3.906547 3.463809 2.166735 12 H 2.739635 2.794497 2.352277 2.800270 2.175265 13 H 3.376179 3.911198 2.960351 2.831378 2.117883 14 H 2.182805 2.636358 3.092379 1.096525 2.108499 15 H 1.096284 1.774246 1.761981 2.161237 3.478911 16 H 2.239536 3.179791 2.522293 1.212333 2.058988 17 O 3.600216 4.625278 3.624980 2.736005 3.305657 18 C 4.209990 5.222264 4.456714 3.382229 4.222628 19 H 5.287021 6.283065 5.509820 4.331179 4.970471 20 C 4.512269 5.552805 4.654560 4.178684 5.283581 21 H 3.732472 4.739374 3.883836 3.727285 4.992336 22 C 5.679224 6.636188 5.975130 5.331953 6.494963 23 H 5.563647 6.414843 6.050575 5.174038 6.385851 24 H 6.510238 7.490681 6.783782 5.975798 6.996126 25 H 6.183107 7.119733 6.402868 6.069440 7.308930 26 H 5.031373 6.112960 4.939557 4.787126 5.766512 27 H 4.049952 4.937785 4.563713 3.106521 4.037131 28 Cl 3.569182 3.089108 4.136724 3.054162 2.284549 6 7 8 9 10 6 C 0.000000 7 H 1.092749 0.000000 8 H 1.099967 1.791684 0.000000 9 H 1.093091 1.783726 1.771520 0.000000 10 C 2.539871 2.718914 2.877408 3.475656 0.000000 11 H 2.730859 2.454610 3.197281 3.693493 1.092209 12 H 3.485416 3.713918 3.873873 4.300276 1.091587 13 H 2.857181 3.111345 2.762146 3.874218 1.100633 14 H 2.664145 3.682331 2.966363 2.455242 3.469826 15 H 4.650389 5.583079 4.778853 4.783285 4.095734 16 H 2.655189 3.647408 2.362324 3.037794 2.855614 17 O 3.426006 4.319518 2.639377 3.845939 3.822335 18 C 4.181449 5.162493 3.431569 4.269779 5.019760 19 H 4.628498 5.510276 3.735966 4.675316 5.745009 20 C 5.538212 6.549329 4.869457 5.629971 5.955377 21 H 5.527249 6.564928 5.032340 5.635310 5.633624 22 C 6.605114 7.639742 5.962605 6.489535 7.335908 23 H 6.462876 7.524465 5.956018 6.178235 7.405673 24 H 6.893656 7.872533 6.141340 6.766509 7.834165 25 H 7.556565 8.600401 6.936315 7.475259 8.065583 26 H 6.049276 6.986010 5.277356 6.300831 6.195214 27 H 3.922591 4.966679 3.383863 3.737527 5.119984 28 Cl 2.953444 3.075982 3.978409 3.036451 2.938893 11 12 13 14 15 11 H 0.000000 12 H 1.778106 0.000000 13 H 1.775799 1.773398 0.000000 14 H 4.265622 3.787149 3.826844 0.000000 15 H 5.131239 3.808367 4.281437 2.443400 0.000000 16 H 3.804998 3.299302 2.671760 1.814589 2.596672 17 O 4.664337 4.390103 3.226123 3.141664 3.738772 18 C 5.866805 5.552557 4.546084 3.374882 4.026910 19 H 6.479935 6.398234 5.193719 4.262739 5.143167 20 C 6.918132 6.263064 5.449069 4.205030 4.004847 21 H 6.667631 5.766017 5.241362 3.810232 3.080098 22 C 8.278920 7.660583 6.899586 5.095595 5.010645 23 H 8.333167 7.727942 7.122387 4.725831 4.844856 24 H 8.707022 8.275853 7.325721 5.727065 5.942502 25 H 9.055284 8.280811 7.610181 5.887188 5.398047 26 H 7.141668 6.484079 5.523338 5.011072 4.608344 27 H 5.941724 5.650947 4.877592 2.746701 3.813304 28 Cl 3.002822 3.063499 3.977234 3.187527 4.454153 16 17 18 19 20 16 H 0.000000 17 O 1.526729 0.000000 18 C 2.329947 1.370822 0.000000 19 H 3.266444 2.075001 1.121049 0.000000 20 C 3.234210 2.446091 1.546542 2.154035 0.000000 21 H 2.992128 2.694432 2.157566 3.060564 1.100792 22 C 4.516315 3.803477 2.583709 2.751479 1.532014 23 H 4.552430 4.137985 2.861756 3.122377 2.183230 24 H 5.061956 4.113031 2.842767 2.552599 2.183296 25 H 5.298130 4.631190 3.540895 3.760895 2.195217 26 H 3.733609 2.675709 2.159515 2.513173 1.100217 27 H 2.369507 2.089834 1.123146 1.765493 2.147421 28 Cl 4.111208 5.505613 6.227196 6.995672 7.199052 21 22 23 24 25 21 H 0.000000 22 C 2.169790 0.000000 23 H 2.526443 1.098169 0.000000 24 H 3.089499 1.098235 1.768013 0.000000 25 H 2.535969 1.096999 1.769805 1.770133 0.000000 26 H 1.759526 2.172355 3.090651 2.548413 2.521546 27 H 2.488246 2.754592 2.576128 3.105667 3.770072 28 Cl 6.750738 8.245124 7.912484 8.831477 9.021610 26 27 28 26 H 0.000000 27 H 3.058153 0.000000 28 Cl 7.819970 5.768132 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.527813 1.901072 0.670807 2 1 0 1.436093 2.470863 0.434508 3 1 0 0.481389 1.780034 1.759382 4 6 0 0.491599 0.561079 -0.057583 5 6 0 1.573659 -0.389190 0.146107 6 6 0 1.437114 -1.665476 -0.647468 7 1 0 2.285162 -2.340023 -0.506396 8 1 0 0.518333 -2.146356 -0.280693 9 1 0 1.305978 -1.465818 -1.714139 10 6 0 2.084138 -0.578611 1.555037 11 1 0 2.952169 -1.240858 1.584549 12 1 0 2.341641 0.367094 2.035555 13 1 0 1.275777 -1.046603 2.137213 14 1 0 0.282185 0.687035 -1.126529 15 1 0 -0.336896 2.508760 0.379546 16 1 0 -0.453323 -0.085025 0.341696 17 8 0 -1.625631 -0.983535 0.728056 18 6 0 -2.619278 -0.759732 -0.189402 19 1 0 -3.186655 -1.693513 -0.440174 20 6 0 -3.665424 0.284661 0.265146 21 1 0 -3.138015 1.230531 0.462405 22 6 0 -4.796061 0.517668 -0.742045 23 1 0 -4.404568 0.892141 -1.697283 24 1 0 -5.335215 -0.415099 -0.955064 25 1 0 -5.530386 1.247146 -0.378680 26 1 0 -4.079276 -0.042091 1.230774 27 1 0 -2.238022 -0.403661 -1.184045 28 17 0 3.448665 0.490288 -0.818275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9058902 0.3767728 0.3619985 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 629.2792425069 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.62D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999785 -0.020635 -0.000355 -0.001956 Ang= -2.38 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12854700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2055. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 285 221. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2055. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2065 729. Error on total polarization charges = 0.01107 SCF Done: E(RB3LYP) = -851.193517204 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0062 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120846 -0.000000386 0.000099581 2 1 -0.000299105 -0.000227689 0.000040328 3 1 0.000089006 0.000061493 0.000136540 4 6 0.000189806 0.000121795 -0.000275276 5 6 0.000031721 0.000043559 -0.000102591 6 6 -0.000050445 -0.000036803 0.000041159 7 1 -0.000058828 -0.000032205 0.000108562 8 1 0.000040932 0.000061746 -0.000047533 9 1 -0.000046999 0.000025710 0.000034570 10 6 0.000008538 -0.000044685 0.000002769 11 1 -0.000033184 0.000116626 -0.000057924 12 1 -0.000009923 0.000020275 0.000033269 13 1 -0.000068637 -0.000068699 0.000088669 14 1 -0.000051150 -0.000131280 0.000301212 15 1 0.000172637 -0.000044725 0.000182615 16 1 -0.000316619 0.000018983 0.000227709 17 8 0.000138148 0.000128679 -0.000272766 18 6 0.000248689 -0.000208249 0.000316327 19 1 -0.000038996 -0.000023940 -0.000058502 20 6 -0.000192126 0.000120817 0.000015622 21 1 0.000068680 -0.000164792 -0.000447910 22 6 0.000012546 -0.000015279 0.000007180 23 1 -0.000006407 0.000061755 -0.000038864 24 1 0.000078763 -0.000043703 -0.000073015 25 1 0.000013961 -0.000029106 0.000050666 26 1 -0.000033487 0.000040234 -0.000019779 27 1 -0.000077362 0.000150759 -0.000059848 28 17 0.000310687 0.000099111 -0.000232770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447910 RMS 0.000136395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001288628 RMS 0.000258466 Search for a saddle point. Step number 20 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02208 -0.00024 0.00215 0.00252 0.00318 Eigenvalues --- 0.00354 0.00395 0.00595 0.00834 0.01626 Eigenvalues --- 0.02424 0.02756 0.03308 0.03947 0.04284 Eigenvalues --- 0.04330 0.04386 0.04672 0.04676 0.04695 Eigenvalues --- 0.04734 0.04781 0.04990 0.05186 0.05325 Eigenvalues --- 0.05407 0.05887 0.06189 0.06395 0.06818 Eigenvalues --- 0.07247 0.08510 0.10092 0.10315 0.10930 Eigenvalues --- 0.12184 0.12306 0.12544 0.12801 0.13130 Eigenvalues --- 0.13224 0.14080 0.14284 0.14452 0.14863 Eigenvalues --- 0.15289 0.15622 0.15974 0.17206 0.17517 Eigenvalues --- 0.18603 0.19180 0.21199 0.23599 0.25402 Eigenvalues --- 0.26493 0.27090 0.29581 0.29845 0.30264 Eigenvalues --- 0.31340 0.31992 0.32950 0.33113 0.33158 Eigenvalues --- 0.33199 0.33246 0.33364 0.33511 0.33575 Eigenvalues --- 0.34307 0.34452 0.34533 0.34750 0.35058 Eigenvalues --- 0.35379 0.37886 0.41911 Eigenvectors required to have negative eigenvalues: R17 R10 R7 D11 R5 1 0.62327 -0.59313 -0.26069 0.12579 0.12257 A50 D13 D35 D34 D36 1 -0.11737 -0.10416 0.08914 0.08804 0.08663 RFO step: Lambda0=1.603849367D-05 Lambda=-2.74303814D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20101926 RMS(Int)= 0.01539947 Iteration 2 RMS(Cart)= 0.02216264 RMS(Int)= 0.00024431 Iteration 3 RMS(Cart)= 0.00029003 RMS(Int)= 0.00011283 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07481 0.00004 0.00000 0.00071 0.00071 2.07552 R2 2.07164 0.00003 0.00000 0.00075 0.00075 2.07239 R3 2.88296 0.00024 0.00000 0.00291 0.00291 2.88587 R4 2.07168 -0.00012 0.00000 -0.00073 -0.00073 2.07094 R5 2.74847 0.00019 0.00000 -0.00587 -0.00587 2.74260 R6 2.07213 0.00010 0.00000 0.00014 0.00014 2.07227 R7 2.29098 0.00032 0.00000 0.02750 0.02750 2.31848 R8 2.85174 0.00001 0.00000 0.00002 0.00002 2.85177 R9 2.85440 -0.00009 0.00000 -0.00212 -0.00212 2.85228 R10 4.31717 -0.00026 0.00000 0.02820 0.02820 4.34537 R11 2.06500 -0.00001 0.00000 0.00043 0.00043 2.06543 R12 2.07864 0.00005 0.00000 -0.00105 -0.00105 2.07759 R13 2.06564 0.00005 0.00000 0.00008 0.00008 2.06573 R14 2.06398 0.00007 0.00000 -0.00038 -0.00038 2.06359 R15 2.06280 -0.00001 0.00000 0.00015 0.00015 2.06295 R16 2.07989 -0.00010 0.00000 -0.00113 -0.00113 2.07876 R17 2.88510 0.00055 0.00000 -0.04994 -0.04995 2.83515 R18 2.59048 0.00011 0.00000 0.00444 0.00444 2.59492 R19 2.11848 0.00004 0.00000 -0.00022 -0.00022 2.11826 R20 2.92254 0.00019 0.00000 -0.00107 -0.00107 2.92147 R21 2.12244 0.00002 0.00000 -0.00133 -0.00133 2.12111 R22 2.08019 -0.00021 0.00000 -0.00240 -0.00240 2.07779 R23 2.89509 -0.00004 0.00000 -0.00027 -0.00027 2.89482 R24 2.07911 -0.00002 0.00000 0.00113 0.00113 2.08023 R25 2.07524 -0.00002 0.00000 -0.00081 -0.00081 2.07443 R26 2.07536 0.00000 0.00000 0.00056 0.00056 2.07592 R27 2.07303 0.00001 0.00000 -0.00007 -0.00007 2.07296 A1 1.88183 0.00001 0.00000 0.00349 0.00349 1.88532 A2 1.95272 0.00001 0.00000 -0.00552 -0.00552 1.94720 A3 1.88353 -0.00027 0.00000 -0.00440 -0.00440 1.87913 A4 1.95639 0.00000 0.00000 0.00154 0.00154 1.95793 A5 1.86671 -0.00006 0.00000 0.00083 0.00082 1.86753 A6 1.91910 0.00028 0.00000 0.00408 0.00408 1.92318 A7 2.08214 0.00017 0.00000 -0.00362 -0.00386 2.07828 A8 1.94881 -0.00046 0.00000 0.00093 0.00066 1.94947 A9 1.90642 0.00059 0.00000 0.00518 0.00497 1.91139 A10 1.93228 0.00026 0.00000 0.00799 0.00844 1.94072 A11 1.75742 -0.00073 0.00000 -0.02621 -0.02613 1.73129 A12 1.80640 0.00018 0.00000 0.01620 0.01623 1.82263 A13 1.99502 -0.00004 0.00000 0.01076 0.01075 2.00576 A14 2.05330 -0.00004 0.00000 -0.00406 -0.00407 2.04924 A15 1.87545 0.00025 0.00000 0.00753 0.00751 1.88296 A16 1.99878 0.00007 0.00000 -0.00133 -0.00134 1.99743 A17 1.74961 -0.00005 0.00000 -0.00426 -0.00432 1.74528 A18 1.73620 -0.00019 0.00000 -0.01144 -0.01144 1.72477 A19 1.96488 -0.00007 0.00000 -0.00334 -0.00334 1.96153 A20 1.84416 0.00007 0.00000 0.00021 0.00020 1.84436 A21 1.94930 0.00001 0.00000 0.00148 0.00148 1.95078 A22 1.91274 0.00001 0.00000 -0.00160 -0.00160 1.91114 A23 1.90904 -0.00003 0.00000 -0.00316 -0.00316 1.90588 A24 1.88076 0.00001 0.00000 0.00699 0.00698 1.88774 A25 1.94962 -0.00005 0.00000 0.00088 0.00088 1.95050 A26 1.96241 0.00003 0.00000 0.00182 0.00182 1.96423 A27 1.87391 -0.00008 0.00000 -0.00920 -0.00921 1.86470 A28 1.90279 0.00004 0.00000 0.00318 0.00317 1.90596 A29 1.88767 0.00004 0.00000 0.00061 0.00060 1.88827 A30 1.88472 0.00002 0.00000 0.00255 0.00255 1.88726 A31 1.86621 0.00123 0.00000 0.03794 0.03794 1.90415 A32 1.96122 -0.00011 0.00000 -0.00154 -0.00157 1.95965 A33 1.98653 0.00048 0.00000 0.00087 0.00084 1.98738 A34 1.98057 -0.00017 0.00000 -0.00172 -0.00175 1.97882 A35 1.86073 -0.00049 0.00000 -0.00987 -0.00986 1.85087 A36 1.81087 -0.00002 0.00000 0.00092 0.00096 1.81183 A37 1.85023 0.00026 0.00000 0.01144 0.01144 1.86168 A38 1.88477 0.00025 0.00000 0.00436 0.00436 1.88913 A39 1.99183 0.00000 0.00000 -0.00134 -0.00134 1.99048 A40 1.88793 -0.00005 0.00000 0.00227 0.00226 1.89019 A41 1.91847 -0.00011 0.00000 0.00188 0.00187 1.92035 A42 1.85265 -0.00007 0.00000 -0.00274 -0.00275 1.84990 A43 1.92258 -0.00002 0.00000 -0.00440 -0.00440 1.91818 A44 1.93974 0.00003 0.00000 0.00299 0.00299 1.94273 A45 1.93976 -0.00004 0.00000 -0.00216 -0.00216 1.93760 A46 1.95777 -0.00003 0.00000 -0.00183 -0.00184 1.95594 A47 1.87121 0.00002 0.00000 0.00088 0.00088 1.87209 A48 1.87550 0.00001 0.00000 0.00124 0.00124 1.87674 A49 1.87592 0.00001 0.00000 -0.00101 -0.00102 1.87490 A50 3.06782 -0.00129 0.00000 -0.04211 -0.04196 3.02586 A51 3.20512 -0.00114 0.00000 -0.06723 -0.06722 3.13790 D1 1.01259 0.00032 0.00000 -0.15214 -0.15207 0.86052 D2 -1.27792 0.00023 0.00000 -0.16171 -0.16181 -1.43973 D3 3.01801 -0.00007 0.00000 -0.18492 -0.18490 2.83311 D4 -1.10386 0.00029 0.00000 -0.15379 -0.15371 -1.25757 D5 2.88881 0.00020 0.00000 -0.16337 -0.16346 2.72535 D6 0.90156 -0.00010 0.00000 -0.18657 -0.18655 0.71501 D7 3.10534 0.00017 0.00000 -0.15852 -0.15845 2.94689 D8 0.81483 0.00009 0.00000 -0.16810 -0.16820 0.64663 D9 -1.17243 -0.00022 0.00000 -0.19130 -0.19128 -1.36371 D10 -3.12293 0.00029 0.00000 0.05787 0.05793 -3.06500 D11 0.74040 0.00026 0.00000 0.05128 0.05134 0.79174 D12 -1.19819 0.00035 0.00000 0.06263 0.06273 -1.13546 D13 -0.82516 0.00005 0.00000 0.06433 0.06425 -0.76091 D14 3.03817 0.00002 0.00000 0.05774 0.05767 3.09583 D15 1.09958 0.00012 0.00000 0.06909 0.06905 1.16863 D16 1.07703 -0.00000 0.00000 0.07291 0.07288 1.14991 D17 -1.34283 -0.00003 0.00000 0.06632 0.06630 -1.27653 D18 3.00177 0.00006 0.00000 0.07767 0.07769 3.07945 D19 1.67101 0.00022 0.00000 -0.04667 -0.04654 1.62447 D20 -2.39201 -0.00010 0.00000 -0.08525 -0.08454 -2.47655 D21 -0.40991 -0.00012 0.00000 -0.08196 -0.08281 -0.49272 D22 3.09878 0.00002 0.00000 0.03043 0.03041 3.12919 D23 -1.09721 0.00004 0.00000 0.02675 0.02673 -1.07048 D24 0.94307 0.00010 0.00000 0.03598 0.03596 0.97903 D25 -0.74159 0.00000 0.00000 0.03545 0.03545 -0.70614 D26 1.34561 0.00002 0.00000 0.03176 0.03177 1.37738 D27 -2.89730 0.00008 0.00000 0.04099 0.04100 -2.85630 D28 1.09882 -0.00022 0.00000 0.01973 0.01974 1.11857 D29 -3.09716 -0.00020 0.00000 0.01605 0.01606 -3.08110 D30 -1.05688 -0.00014 0.00000 0.02527 0.02529 -1.03160 D31 -3.05050 -0.00013 0.00000 0.07790 0.07788 -2.97261 D32 -0.90461 -0.00008 0.00000 0.08408 0.08406 -0.82054 D33 1.16592 -0.00009 0.00000 0.08237 0.08235 1.24827 D34 0.81433 -0.00011 0.00000 0.06647 0.06648 0.88081 D35 2.96022 -0.00007 0.00000 0.07265 0.07266 3.03288 D36 -1.25244 -0.00008 0.00000 0.07094 0.07094 -1.18149 D37 -1.03438 0.00003 0.00000 0.07770 0.07772 -0.95666 D38 1.11151 0.00007 0.00000 0.08388 0.08390 1.19541 D39 -3.10114 0.00006 0.00000 0.08217 0.08218 -3.01896 D40 2.50504 -0.00035 0.00000 -0.14167 -0.14167 2.36337 D41 -1.66093 -0.00072 0.00000 -0.15528 -0.15528 -1.81621 D42 0.45727 -0.00012 0.00000 -0.14060 -0.14061 0.31666 D43 1.02500 0.00015 0.00000 -0.07791 -0.07791 0.94709 D44 -3.11943 0.00019 0.00000 -0.07318 -0.07317 3.09058 D45 -0.97304 0.00013 0.00000 -0.07807 -0.07807 -1.05111 D46 -3.08593 -0.00004 0.00000 -0.08661 -0.08659 3.11066 D47 -0.94717 0.00000 0.00000 -0.08188 -0.08186 -1.02903 D48 1.19922 -0.00006 0.00000 -0.08677 -0.08676 1.11246 D49 -1.16423 -0.00016 0.00000 -0.08483 -0.08485 -1.24908 D50 0.97453 -0.00012 0.00000 -0.08009 -0.08011 0.89442 D51 3.12092 -0.00018 0.00000 -0.08499 -0.08501 3.03591 D52 -1.06301 -0.00006 0.00000 -0.09865 -0.09864 -1.16165 D53 1.01949 -0.00004 0.00000 -0.09699 -0.09699 0.92249 D54 3.12011 -0.00007 0.00000 -0.10106 -0.10106 3.01906 D55 1.05723 0.00018 0.00000 -0.09251 -0.09251 0.96473 D56 3.13973 0.00020 0.00000 -0.09086 -0.09086 3.04887 D57 -1.04283 0.00017 0.00000 -0.09492 -0.09492 -1.13775 D58 3.09273 0.00002 0.00000 -0.09733 -0.09733 2.99540 D59 -1.10796 0.00004 0.00000 -0.09568 -0.09568 -1.20364 D60 0.99267 0.00001 0.00000 -0.09974 -0.09974 0.89292 Item Value Threshold Converged? Maximum Force 0.001289 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.841605 0.001800 NO RMS Displacement 0.207316 0.001200 NO Predicted change in Energy=-2.108036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357621 0.010314 -0.056049 2 1 0 -0.074443 0.055592 1.004169 3 1 0 0.536047 -0.252064 -0.634996 4 6 0 -0.984785 1.321013 -0.526032 5 6 0 -0.309546 2.571485 -0.231575 6 6 0 -1.060562 3.812832 -0.646766 7 1 0 -0.521216 4.729473 -0.394824 8 1 0 -1.172600 3.741116 -1.738100 9 1 0 -2.059092 3.849889 -0.203473 10 6 0 1.178928 2.631449 -0.474514 11 1 0 1.618922 3.544478 -0.067991 12 1 0 1.704858 1.766545 -0.065775 13 1 0 1.323902 2.636384 -1.564943 14 1 0 -2.049684 1.375611 -0.270022 15 1 0 -1.069971 -0.813926 -0.175107 16 1 0 -0.962138 1.369855 -1.751737 17 8 0 -0.934856 1.602371 -3.233657 18 6 0 -2.103415 1.135519 -3.783310 19 1 0 -2.539759 1.852483 -4.526315 20 6 0 -1.950532 -0.210862 -4.527569 21 1 0 -1.493660 -0.935285 -3.838058 22 6 0 -3.264481 -0.770552 -5.081567 23 1 0 -3.949313 -1.055648 -4.272394 24 1 0 -3.781965 -0.023313 -5.698505 25 1 0 -3.103627 -1.657807 -5.706256 26 1 0 -1.227201 -0.073262 -5.345889 27 1 0 -2.924857 0.996118 -3.031197 28 17 0 -0.305930 2.851743 2.050748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098318 0.000000 3 H 1.096661 1.776010 0.000000 4 C 1.527139 2.184383 2.190748 0.000000 5 C 2.567630 2.812838 2.974930 1.451321 0.000000 6 C 3.911805 4.220767 4.367228 2.495893 1.509089 7 H 4.734131 4.899178 5.098157 3.442340 2.174480 8 H 4.172813 4.723248 4.481272 2.713167 2.093445 9 H 4.202270 4.449036 4.873088 2.766477 2.167030 10 C 3.066994 3.223737 2.958666 2.530128 1.509360 11 H 4.049344 4.023598 3.988465 3.454401 2.166210 12 H 2.708923 2.690362 2.401024 2.764872 2.175602 13 H 3.464178 3.900793 3.135068 2.852993 2.109557 14 H 2.184696 2.695847 3.077099 1.096600 2.111794 15 H 1.095896 1.771392 1.762521 2.165264 3.470222 16 H 2.255915 3.179671 2.474326 1.226886 2.044672 17 O 3.600700 4.592603 3.515043 2.722662 3.216006 18 C 4.266890 5.310642 4.336361 3.448999 4.230222 19 H 5.304582 6.316079 5.388142 4.324658 4.892403 20 C 4.751923 5.847293 4.619188 4.392221 5.374928 21 H 4.060583 5.142293 3.853065 4.039722 5.167812 22 C 5.857936 6.920624 5.872379 5.506774 6.589634 23 H 5.640398 6.640150 5.830512 5.335933 6.536989 24 H 6.600346 7.660142 6.658579 6.032073 6.976961 25 H 6.499847 7.559199 6.398517 6.340156 7.460960 26 H 5.361489 6.455129 5.033243 5.023325 5.830350 27 H 4.051422 5.029278 4.390627 3.185167 4.142405 28 Cl 3.537653 2.994557 4.189960 3.073072 2.299469 6 7 8 9 10 6 C 0.000000 7 H 1.092977 0.000000 8 H 1.099411 1.790403 0.000000 9 H 1.093136 1.781950 1.775607 0.000000 10 C 2.537844 2.701581 2.890967 3.470278 0.000000 11 H 2.754384 2.468040 3.258915 3.693159 1.092006 12 H 3.488895 3.720567 3.869802 4.304255 1.091664 13 H 2.812960 3.025667 2.735496 3.843286 1.100035 14 H 2.657131 3.687842 2.918928 2.475190 3.470285 15 H 4.650746 5.574825 4.816833 4.767634 4.125264 16 H 2.683056 3.650022 2.380622 3.122659 2.794116 17 O 3.404989 4.243683 2.620581 3.936656 3.624908 18 C 4.253640 5.186684 3.440703 4.492772 4.894865 19 H 4.591502 5.424095 3.634584 4.786191 5.554504 20 C 5.660635 6.597684 4.899433 5.932899 5.856578 21 H 5.737294 6.700074 5.136305 6.035546 5.583704 22 C 6.747750 7.729252 5.992486 6.826217 7.248616 23 H 6.722512 7.762411 6.094401 6.647808 7.370036 24 H 6.902326 7.832655 6.055123 6.940126 7.677779 25 H 7.726606 8.699281 6.973054 7.855341 8.006817 26 H 6.100103 6.933810 5.250581 6.521319 6.069202 27 H 4.134608 5.163903 3.503929 4.109693 5.104115 28 Cl 2.961376 3.090799 3.987163 3.025126 2.937734 11 12 13 14 15 11 H 0.000000 12 H 1.780011 0.000000 13 H 1.775539 1.774613 0.000000 14 H 4.266553 3.780361 3.827198 0.000000 15 H 5.122236 3.790839 4.423450 2.400608 0.000000 16 H 3.771719 3.180047 2.620108 1.838006 2.695605 17 O 4.507218 4.126806 2.992621 3.174491 3.900189 18 C 5.784676 5.359216 4.349741 3.521891 4.229357 19 H 6.327253 6.157969 4.930730 4.310871 5.310652 20 C 6.836038 6.097509 5.254130 4.544605 4.481406 21 H 6.630977 5.635648 5.085521 4.287223 3.689370 22 C 8.222108 7.502624 6.710225 5.406728 5.375045 23 H 8.357238 7.591447 6.983422 5.053573 5.013662 24 H 8.579126 8.064519 7.087326 5.867385 6.203862 25 H 9.008678 8.164725 7.429237 6.313878 5.953276 26 H 7.003190 6.313594 5.305267 5.342297 5.225925 27 H 5.993385 5.551716 4.784593 2.921306 3.856697 28 Cl 2.945165 3.114578 3.971896 3.256627 4.356066 16 17 18 19 20 16 H 0.000000 17 O 1.500299 0.000000 18 C 2.341946 1.373171 0.000000 19 H 3.228018 2.075869 1.120933 0.000000 20 C 3.343775 2.448186 1.545974 2.145829 0.000000 21 H 3.154191 2.667819 2.159404 3.056088 1.099521 22 C 4.579290 3.804298 2.581986 2.777380 1.531871 23 H 4.599999 4.151023 2.906503 3.241689 2.184927 24 H 5.046713 4.101749 2.797927 2.536871 2.181837 25 H 5.421340 4.630990 3.535649 3.745977 2.193759 26 H 3.882110 2.711961 2.161147 2.470426 1.100813 27 H 2.372544 2.090128 1.122441 1.765513 2.155282 28 Cl 4.133460 5.466390 6.341341 7.017569 7.440331 21 22 23 24 25 21 H 0.000000 22 C 2.170082 0.000000 23 H 2.496671 1.097741 0.000000 24 H 3.086956 1.098530 1.768478 0.000000 25 H 2.569863 1.096964 1.770236 1.769682 0.000000 26 H 1.757168 2.169467 3.086643 2.579467 2.482261 27 H 2.535680 2.727725 2.607648 2.981342 3.772428 28 Cl 7.101431 8.529007 8.277927 8.966587 9.398630 26 27 28 26 H 0.000000 27 H 3.063235 0.000000 28 Cl 8.007162 6.010681 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.618073 1.996037 0.385692 2 1 0 1.625285 2.426968 0.307440 3 1 0 0.333621 1.988515 1.444794 4 6 0 0.553075 0.603870 -0.238647 5 6 0 1.557724 -0.379018 0.123217 6 6 0 1.466623 -1.686499 -0.624809 7 1 0 2.248800 -2.390455 -0.329440 8 1 0 0.481815 -2.105057 -0.372485 9 1 0 1.506583 -1.538071 -1.707084 10 6 0 1.896965 -0.519345 1.587250 11 1 0 2.772778 -1.153256 1.740827 12 1 0 2.061614 0.444365 2.072929 13 1 0 1.034398 -1.002725 2.069329 14 1 0 0.420099 0.653032 -1.326044 15 1 0 -0.074191 2.673288 -0.127229 16 1 0 -0.447243 0.019727 0.165569 17 8 0 -1.584212 -0.842185 0.629577 18 6 0 -2.647272 -0.681889 -0.224710 19 1 0 -3.123076 -1.659037 -0.499089 20 6 0 -3.781247 0.200148 0.346384 21 1 0 -3.346308 1.160679 0.658081 22 6 0 -4.937350 0.439822 -0.629634 23 1 0 -4.615778 1.043068 -1.488540 24 1 0 -5.322947 -0.510014 -1.024470 25 1 0 -5.776355 0.962706 -0.154246 26 1 0 -4.158730 -0.274242 1.265215 27 1 0 -2.360251 -0.236446 -1.214191 28 17 0 3.591414 0.376217 -0.639203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0568130 0.3646546 0.3483484 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 627.3426883013 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.63D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999737 0.021952 0.005918 0.002896 Ang= 2.63 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12805068. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 713. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1354 921. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 713. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1421 928. Error on total polarization charges = 0.01131 SCF Done: E(RB3LYP) = -851.192781220 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126864 -0.000236945 -0.000038526 2 1 -0.000258140 -0.000210538 -0.000251155 3 1 0.000289414 0.000182843 0.000433625 4 6 -0.000356603 0.000092111 -0.000242841 5 6 0.000322391 -0.000255643 -0.000646144 6 6 -0.000254012 -0.000114897 0.000593679 7 1 -0.000098804 -0.000021891 0.000106261 8 1 0.000327397 -0.000069342 -0.000249367 9 1 -0.000060031 -0.000252895 -0.000255704 10 6 0.000070752 0.000254318 -0.000432134 11 1 -0.000011700 0.000104240 -0.000193743 12 1 0.000040243 0.000165793 0.000365725 13 1 0.000257608 -0.000540593 -0.000027530 14 1 0.000246155 0.000490410 0.000388319 15 1 0.000170803 -0.000073136 -0.000520193 16 1 -0.000162892 0.001012505 0.000123696 17 8 -0.000457098 -0.000762609 -0.000064434 18 6 0.000249794 0.000652336 -0.000038641 19 1 -0.000557426 0.000084712 0.000374787 20 6 0.000372384 -0.000239595 -0.000284086 21 1 -0.000125749 -0.000219045 0.000260701 22 6 -0.000064469 0.000088670 -0.000274298 23 1 -0.000139406 0.000301912 -0.000005937 24 1 0.000107916 -0.000150875 -0.000255303 25 1 -0.000138373 -0.000195702 0.000250598 26 1 0.000086848 0.000314982 0.000351999 27 1 0.000387477 -0.000350037 -0.000015219 28 17 -0.000371344 -0.000051091 0.000545864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012505 RMS 0.000313490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001555903 RMS 0.000324541 Search for a saddle point. Step number 21 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02207 0.00129 0.00224 0.00307 0.00313 Eigenvalues --- 0.00351 0.00402 0.00597 0.00865 0.01627 Eigenvalues --- 0.02424 0.02765 0.03311 0.03949 0.04284 Eigenvalues --- 0.04364 0.04388 0.04672 0.04676 0.04695 Eigenvalues --- 0.04734 0.04791 0.04996 0.05188 0.05328 Eigenvalues --- 0.05408 0.05893 0.06213 0.06408 0.06819 Eigenvalues --- 0.07247 0.08515 0.10112 0.10315 0.10930 Eigenvalues --- 0.12184 0.12306 0.12544 0.12801 0.13130 Eigenvalues --- 0.13225 0.14086 0.14285 0.14455 0.14865 Eigenvalues --- 0.15291 0.15623 0.15974 0.17206 0.17515 Eigenvalues --- 0.18603 0.19177 0.21198 0.23600 0.25402 Eigenvalues --- 0.26495 0.27090 0.29588 0.29846 0.30275 Eigenvalues --- 0.31339 0.31995 0.32950 0.33113 0.33159 Eigenvalues --- 0.33199 0.33246 0.33364 0.33511 0.33575 Eigenvalues --- 0.34307 0.34452 0.34533 0.34750 0.35058 Eigenvalues --- 0.35379 0.37889 0.41914 Eigenvectors required to have negative eigenvalues: R17 R10 R7 D11 R5 1 -0.62455 0.59315 0.26160 -0.12381 -0.12257 A50 D13 D27 D25 D35 1 0.11377 0.10764 0.08560 0.08509 -0.08492 RFO step: Lambda0=1.898161054D-05 Lambda=-1.05449784D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10575273 RMS(Int)= 0.00485639 Iteration 2 RMS(Cart)= 0.00600683 RMS(Int)= 0.00003981 Iteration 3 RMS(Cart)= 0.00002161 RMS(Int)= 0.00003625 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07552 -0.00032 0.00000 -0.00067 -0.00067 2.07485 R2 2.07239 -0.00004 0.00000 -0.00049 -0.00049 2.07190 R3 2.88587 0.00030 0.00000 -0.00168 -0.00168 2.88419 R4 2.07094 -0.00000 0.00000 0.00027 0.00027 2.07121 R5 2.74260 -0.00059 0.00000 0.00295 0.00295 2.74555 R6 2.07227 -0.00013 0.00000 -0.00016 -0.00016 2.07212 R7 2.31848 -0.00047 0.00000 -0.01655 -0.01655 2.30193 R8 2.85177 -0.00037 0.00000 -0.00054 -0.00054 2.85123 R9 2.85228 0.00043 0.00000 0.00153 0.00153 2.85380 R10 4.34537 0.00053 0.00000 -0.01453 -0.01453 4.33084 R11 2.06543 -0.00004 0.00000 -0.00045 -0.00045 2.06498 R12 2.07759 0.00022 0.00000 0.00094 0.00094 2.07853 R13 2.06573 -0.00007 0.00000 -0.00005 -0.00005 2.06568 R14 2.06359 0.00001 0.00000 0.00043 0.00043 2.06402 R15 2.06295 0.00003 0.00000 -0.00011 -0.00011 2.06284 R16 2.07876 0.00007 0.00000 0.00045 0.00045 2.07921 R17 2.83515 -0.00044 0.00000 0.02722 0.02722 2.86238 R18 2.59492 -0.00034 0.00000 -0.00308 -0.00308 2.59183 R19 2.11826 0.00002 0.00000 0.00073 0.00073 2.11899 R20 2.92147 0.00007 0.00000 0.00103 0.00103 2.92249 R21 2.12111 -0.00025 0.00000 0.00048 0.00048 2.12158 R22 2.07779 0.00026 0.00000 0.00144 0.00144 2.07923 R23 2.89482 0.00031 0.00000 0.00038 0.00038 2.89519 R24 2.08023 -0.00018 0.00000 -0.00089 -0.00089 2.07934 R25 2.07443 0.00002 0.00000 0.00054 0.00054 2.07497 R26 2.07592 -0.00001 0.00000 -0.00040 -0.00040 2.07552 R27 2.07296 -0.00001 0.00000 0.00005 0.00005 2.07301 A1 1.88532 -0.00021 0.00000 -0.00277 -0.00277 1.88255 A2 1.94720 0.00015 0.00000 0.00289 0.00289 1.95009 A3 1.87913 0.00004 0.00000 0.00194 0.00194 1.88107 A4 1.95793 0.00011 0.00000 -0.00051 -0.00051 1.95742 A5 1.86753 -0.00004 0.00000 -0.00019 -0.00019 1.86734 A6 1.92318 -0.00007 0.00000 -0.00139 -0.00140 1.92179 A7 2.07828 0.00014 0.00000 0.00335 0.00329 2.08157 A8 1.94947 0.00045 0.00000 -0.00072 -0.00081 1.94866 A9 1.91139 -0.00016 0.00000 -0.00047 -0.00055 1.91084 A10 1.94072 -0.00050 0.00000 -0.00624 -0.00610 1.93462 A11 1.73129 0.00023 0.00000 0.01260 0.01261 1.74390 A12 1.82263 -0.00023 0.00000 -0.00857 -0.00855 1.81408 A13 2.00576 -0.00078 0.00000 -0.00784 -0.00784 1.99792 A14 2.04924 0.00044 0.00000 0.00342 0.00342 2.05265 A15 1.88296 -0.00013 0.00000 -0.00359 -0.00361 1.87935 A16 1.99743 0.00033 0.00000 0.00238 0.00238 1.99981 A17 1.74528 0.00010 0.00000 0.00135 0.00132 1.74661 A18 1.72477 0.00009 0.00000 0.00565 0.00565 1.73042 A19 1.96153 0.00011 0.00000 0.00216 0.00216 1.96369 A20 1.84436 -0.00036 0.00000 0.00015 0.00015 1.84451 A21 1.95078 -0.00006 0.00000 -0.00123 -0.00123 1.94955 A22 1.91114 0.00006 0.00000 0.00085 0.00085 1.91199 A23 1.90588 0.00009 0.00000 0.00228 0.00228 1.90816 A24 1.88774 0.00015 0.00000 -0.00456 -0.00457 1.88318 A25 1.95050 0.00003 0.00000 -0.00066 -0.00066 1.94984 A26 1.96423 -0.00014 0.00000 -0.00219 -0.00219 1.96204 A27 1.86470 0.00038 0.00000 0.00698 0.00698 1.87168 A28 1.90596 -0.00004 0.00000 -0.00230 -0.00230 1.90366 A29 1.88827 -0.00004 0.00000 0.00046 0.00046 1.88873 A30 1.88726 -0.00017 0.00000 -0.00205 -0.00205 1.88521 A31 1.90415 -0.00062 0.00000 -0.02155 -0.02155 1.88260 A32 1.95965 0.00004 0.00000 0.00358 0.00357 1.96322 A33 1.98738 -0.00024 0.00000 -0.00184 -0.00186 1.98552 A34 1.97882 0.00019 0.00000 0.00045 0.00042 1.97924 A35 1.85087 0.00054 0.00000 0.00685 0.00685 1.85772 A36 1.81183 -0.00010 0.00000 -0.00180 -0.00178 1.81005 A37 1.86168 -0.00041 0.00000 -0.00724 -0.00725 1.85443 A38 1.88913 -0.00017 0.00000 -0.00340 -0.00340 1.88573 A39 1.99048 -0.00009 0.00000 0.00085 0.00085 1.99134 A40 1.89019 -0.00002 0.00000 -0.00164 -0.00165 1.88855 A41 1.92035 0.00010 0.00000 -0.00042 -0.00042 1.91993 A42 1.84990 0.00005 0.00000 0.00168 0.00168 1.85158 A43 1.91818 0.00013 0.00000 0.00291 0.00291 1.92109 A44 1.94273 -0.00004 0.00000 -0.00200 -0.00200 1.94073 A45 1.93760 0.00007 0.00000 0.00149 0.00149 1.93908 A46 1.95594 0.00017 0.00000 0.00149 0.00149 1.95743 A47 1.87209 -0.00005 0.00000 -0.00061 -0.00061 1.87148 A48 1.87674 -0.00007 0.00000 -0.00091 -0.00091 1.87582 A49 1.87490 -0.00009 0.00000 0.00046 0.00046 1.87536 A50 3.02586 0.00156 0.00000 0.03267 0.03272 3.05857 A51 3.13790 0.00142 0.00000 0.03953 0.03953 3.17743 D1 0.86052 0.00008 0.00000 0.10790 0.10791 0.96844 D2 -1.43973 0.00023 0.00000 0.11486 0.11482 -1.32491 D3 2.83311 0.00035 0.00000 0.12603 0.12604 2.95915 D4 -1.25757 0.00016 0.00000 0.10977 0.10979 -1.14779 D5 2.72535 0.00031 0.00000 0.11673 0.11669 2.84205 D6 0.71501 0.00043 0.00000 0.12790 0.12791 0.84293 D7 2.94689 0.00019 0.00000 0.11127 0.11129 3.05818 D8 0.64663 0.00034 0.00000 0.11823 0.11820 0.76482 D9 -1.36371 0.00046 0.00000 0.12940 0.12942 -1.23430 D10 -3.06500 -0.00022 0.00000 -0.03241 -0.03239 -3.09739 D11 0.79174 -0.00032 0.00000 -0.03057 -0.03055 0.76119 D12 -1.13546 -0.00058 0.00000 -0.03704 -0.03701 -1.17247 D13 -0.76091 0.00005 0.00000 -0.03695 -0.03697 -0.79788 D14 3.09583 -0.00005 0.00000 -0.03511 -0.03513 3.06070 D15 1.16863 -0.00031 0.00000 -0.04158 -0.04159 1.12704 D16 1.14991 -0.00025 0.00000 -0.04253 -0.04255 1.10737 D17 -1.27653 -0.00036 0.00000 -0.04070 -0.04071 -1.31724 D18 3.07945 -0.00061 0.00000 -0.04717 -0.04717 3.03229 D19 1.62447 -0.00026 0.00000 0.02646 0.02653 1.65101 D20 -2.47655 0.00044 0.00000 0.04955 0.04976 -2.42679 D21 -0.49272 0.00013 0.00000 0.04902 0.04874 -0.44398 D22 3.12919 -0.00028 0.00000 -0.03250 -0.03250 3.09669 D23 -1.07048 -0.00036 0.00000 -0.03017 -0.03017 -1.10065 D24 0.97903 -0.00043 0.00000 -0.03618 -0.03618 0.94285 D25 -0.70614 -0.00011 0.00000 -0.03368 -0.03368 -0.73982 D26 1.37738 -0.00020 0.00000 -0.03135 -0.03135 1.34602 D27 -2.85630 -0.00027 0.00000 -0.03736 -0.03736 -2.89366 D28 1.11857 0.00014 0.00000 -0.02583 -0.02583 1.09274 D29 -3.08110 0.00005 0.00000 -0.02350 -0.02350 -3.10461 D30 -1.03160 -0.00002 0.00000 -0.02952 -0.02951 -1.06111 D31 -2.97261 -0.00029 0.00000 -0.06456 -0.06457 -3.03718 D32 -0.82054 -0.00043 0.00000 -0.06973 -0.06973 -0.89028 D33 1.24827 -0.00048 0.00000 -0.06905 -0.06905 1.17921 D34 0.88081 0.00006 0.00000 -0.05866 -0.05866 0.82215 D35 3.03288 -0.00009 0.00000 -0.06383 -0.06383 2.96905 D36 -1.18149 -0.00014 0.00000 -0.06315 -0.06315 -1.24464 D37 -0.95666 -0.00020 0.00000 -0.06378 -0.06377 -1.02044 D38 1.19541 -0.00034 0.00000 -0.06895 -0.06894 1.12647 D39 -3.01896 -0.00039 0.00000 -0.06826 -0.06826 -3.08723 D40 2.36337 -0.00013 0.00000 0.01952 0.01952 2.38289 D41 -1.81621 0.00044 0.00000 0.02989 0.02989 -1.78631 D42 0.31666 -0.00015 0.00000 0.01903 0.01902 0.33568 D43 0.94709 0.00006 0.00000 0.04935 0.04935 0.99644 D44 3.09058 0.00000 0.00000 0.04686 0.04687 3.13745 D45 -1.05111 0.00010 0.00000 0.04997 0.04997 -1.00114 D46 3.11066 0.00035 0.00000 0.05769 0.05769 -3.11483 D47 -1.02903 0.00029 0.00000 0.05520 0.05521 -0.97382 D48 1.11246 0.00039 0.00000 0.05830 0.05831 1.17077 D49 -1.24908 0.00029 0.00000 0.05556 0.05554 -1.19353 D50 0.89442 0.00024 0.00000 0.05307 0.05306 0.94748 D51 3.03591 0.00033 0.00000 0.05617 0.05616 3.09207 D52 -1.16165 0.00030 0.00000 0.06957 0.06957 -1.09208 D53 0.92249 0.00026 0.00000 0.06847 0.06847 0.99096 D54 3.01906 0.00030 0.00000 0.07110 0.07111 3.09016 D55 0.96473 0.00009 0.00000 0.06542 0.06542 1.03015 D56 3.04887 0.00005 0.00000 0.06433 0.06433 3.11320 D57 -1.13775 0.00009 0.00000 0.06696 0.06696 -1.07079 D58 2.99540 0.00028 0.00000 0.06893 0.06893 3.06433 D59 -1.20364 0.00024 0.00000 0.06783 0.06783 -1.13581 D60 0.89292 0.00029 0.00000 0.07046 0.07046 0.96339 Item Value Threshold Converged? Maximum Force 0.001556 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.456529 0.001800 NO RMS Displacement 0.105923 0.001200 NO Predicted change in Energy=-6.580023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293654 -0.001070 -0.142059 2 1 0 -0.147556 -0.030138 0.945753 3 1 0 0.680604 -0.167062 -0.616781 4 6 0 -0.937017 1.308098 -0.591059 5 6 0 -0.307498 2.567912 -0.234072 6 6 0 -1.065108 3.793877 -0.680758 7 1 0 -0.587341 4.721875 -0.357278 8 1 0 -1.079049 3.750752 -1.779733 9 1 0 -2.100580 3.778938 -0.330809 10 6 0 1.192097 2.667596 -0.382002 11 1 0 1.574873 3.612769 0.009282 12 1 0 1.714259 1.842158 0.105448 13 1 0 1.417185 2.624480 -1.458141 14 1 0 -2.009750 1.330082 -0.364987 15 1 0 -0.932285 -0.848436 -0.416692 16 1 0 -0.891434 1.387555 -1.805740 17 8 0 -0.893807 1.608033 -3.304311 18 6 0 -2.089891 1.150149 -3.795071 19 1 0 -2.540115 1.848623 -4.547927 20 6 0 -1.993250 -0.231597 -4.482935 21 1 0 -1.579038 -0.946035 -3.755867 22 6 0 -3.326346 -0.753059 -5.028988 23 1 0 -4.053858 -0.905824 -4.220870 24 1 0 -3.770434 -0.039312 -5.735846 25 1 0 -3.212401 -1.709074 -5.554765 26 1 0 -1.254440 -0.160320 -5.295232 27 1 0 -2.886969 1.055292 -3.010143 28 17 0 -0.465792 2.805290 2.039878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097964 0.000000 3 H 1.096400 1.773728 0.000000 4 C 1.526249 2.185387 2.189396 0.000000 5 C 2.570666 2.857872 2.933069 1.452881 0.000000 6 C 3.909854 4.255647 4.329046 2.490693 1.508805 7 H 4.736958 4.947012 5.057344 3.439593 2.175557 8 H 4.168332 4.753008 4.449506 2.720236 2.093674 9 H 4.193932 4.466875 4.836081 2.743476 2.165891 10 C 3.063790 3.291713 2.889989 2.534772 1.510168 11 H 4.071133 4.136969 3.934310 3.461431 2.166626 12 H 2.736871 2.770913 2.372135 2.792777 2.174740 13 H 3.398904 3.908211 3.007182 2.833189 2.115674 14 H 2.183265 2.652547 3.089149 1.096516 2.108796 15 H 1.096039 1.772474 1.762304 2.163576 3.477806 16 H 2.247989 3.183382 2.510331 1.218131 2.050454 17 O 3.598504 4.615576 3.585045 2.730122 3.269785 18 C 4.230398 5.257486 4.417263 3.408777 4.227019 19 H 5.280115 6.279697 5.467167 4.303359 4.910325 20 C 4.667437 5.737406 4.701149 4.316594 5.360209 21 H 3.950288 4.999323 3.945457 3.938187 5.134946 22 C 5.800412 6.806236 5.988873 5.445409 6.567610 23 H 5.620890 6.536055 5.995861 5.271781 6.480479 24 H 6.586343 7.600599 6.784754 6.025994 7.004217 25 H 6.382299 7.380300 6.474331 6.238516 7.418951 26 H 5.244393 6.339719 5.062839 4.938244 5.827116 27 H 4.008377 4.932713 4.466532 3.117402 4.080228 28 Cl 3.558951 3.055820 4.148125 3.063571 2.291780 6 7 8 9 10 6 C 0.000000 7 H 1.092740 0.000000 8 H 1.099909 1.791155 0.000000 9 H 1.093111 1.783178 1.773049 0.000000 10 C 2.540224 2.717917 2.878365 3.475547 0.000000 11 H 2.734676 2.457569 3.203579 3.694892 1.092233 12 H 3.486001 3.715406 3.872881 4.300515 1.091608 13 H 2.851945 3.103077 2.757371 3.870183 1.100272 14 H 2.657507 3.677984 2.954209 2.450778 3.470023 15 H 4.651713 5.581297 4.799161 4.773350 4.108124 16 H 2.661979 3.648041 2.370775 3.058785 2.829600 17 O 3.419106 4.298248 2.636265 3.874383 3.743469 18 C 4.211700 5.180088 3.441878 4.348765 4.972236 19 H 4.573254 5.443386 3.662745 4.658690 5.652880 20 C 5.614484 6.598069 4.899200 5.773739 5.947218 21 H 5.673374 6.682744 5.120048 5.859044 5.667493 22 C 6.685426 7.700775 5.991019 6.641866 7.328826 23 H 6.599409 7.656049 6.040888 6.394909 7.417970 24 H 6.896814 7.856843 6.104012 6.825091 7.785738 25 H 7.658281 8.675363 6.972213 7.657946 8.081604 26 H 6.079875 6.975976 5.261746 6.393685 6.174340 27 H 4.030516 5.076398 3.471021 3.900703 5.113261 28 Cl 2.956069 3.071551 3.982388 3.039848 2.938207 11 12 13 14 15 11 H 0.000000 12 H 1.778690 0.000000 13 H 1.776207 1.773440 0.000000 14 H 4.266176 3.788373 3.822869 0.000000 15 H 5.135138 3.810002 4.320389 2.430955 0.000000 16 H 3.785307 3.263271 2.642069 1.824747 2.632637 17 O 4.592738 4.299218 3.127650 3.156297 3.791314 18 C 5.828215 5.492220 4.464804 3.435734 4.092412 19 H 6.388544 6.305048 5.080251 4.248194 5.189060 20 C 6.905842 6.252946 5.379370 4.404158 4.247408 21 H 6.701208 5.790472 5.196678 4.106615 3.402632 22 C 8.274452 7.648874 6.830798 5.275017 5.197490 23 H 8.366270 7.716191 7.073049 4.903619 4.921309 24 H 8.655432 8.230583 7.232284 5.815615 6.083024 25 H 9.066345 8.301881 7.549509 6.133240 5.686776 26 H 7.097822 6.480002 5.442054 5.205680 4.937352 27 H 5.963694 5.612251 4.837024 2.800334 3.764434 28 Cl 2.989926 3.069571 3.976736 3.216119 4.427421 16 17 18 19 20 16 H 0.000000 17 O 1.514705 0.000000 18 C 2.334545 1.371539 0.000000 19 H 3.232696 2.077208 1.121320 0.000000 20 C 3.317080 2.445847 1.546518 2.151882 0.000000 21 H 3.117921 2.682667 2.157891 3.059598 1.100282 22 C 4.571690 3.803487 2.583326 2.760132 1.532071 23 H 4.592751 4.140710 2.874977 3.159962 2.183888 24 H 5.076448 4.111094 2.829426 2.547378 2.182921 25 H 5.388060 4.630725 3.540015 3.758044 2.195014 26 H 3.834611 2.687172 2.160044 2.499455 1.100340 27 H 2.354389 2.089199 1.122694 1.764783 2.150333 28 Cl 4.120670 5.493358 6.278839 6.972603 7.355467 21 22 23 24 25 21 H 0.000000 22 C 2.170521 0.000000 23 H 2.518448 1.098028 0.000000 24 H 3.089447 1.098317 1.768142 0.000000 25 H 2.546790 1.096991 1.769898 1.769830 0.000000 26 H 1.758510 2.171410 3.089786 2.557149 2.509902 27 H 2.504416 2.745709 2.583305 3.067267 3.771303 28 Cl 6.993026 8.415075 8.114403 8.914836 9.252132 26 27 28 26 H 0.000000 27 H 3.060147 0.000000 28 Cl 7.951141 5.867478 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.580734 1.961531 0.511306 2 1 0 1.533001 2.470874 0.313107 3 1 0 0.449359 1.905204 1.598349 4 6 0 0.528211 0.585453 -0.146785 5 6 0 1.572263 -0.381792 0.145204 6 6 0 1.447414 -1.682914 -0.608443 7 1 0 2.272182 -2.368481 -0.399065 8 1 0 0.501288 -2.131765 -0.272022 9 1 0 1.377187 -1.520111 -1.687078 10 6 0 2.008089 -0.528349 1.583670 11 1 0 2.864157 -1.199767 1.680195 12 1 0 2.253171 0.430565 2.044134 13 1 0 1.163790 -0.965740 2.137246 14 1 0 0.356458 0.660012 -1.227197 15 1 0 -0.224911 2.595596 0.123753 16 1 0 -0.443315 -0.024247 0.263391 17 8 0 -1.610991 -0.886516 0.696238 18 6 0 -2.628166 -0.700501 -0.204802 19 1 0 -3.124414 -1.662935 -0.496036 20 6 0 -3.750105 0.233337 0.305999 21 1 0 -3.294644 1.198440 0.573867 22 6 0 -4.887672 0.451044 -0.696889 23 1 0 -4.524108 0.942306 -1.609111 24 1 0 -5.336772 -0.504645 -0.998996 25 1 0 -5.689535 1.075309 -0.283732 26 1 0 -4.147329 -0.186682 1.242239 27 1 0 -2.283935 -0.271813 -1.183666 28 17 0 3.527158 0.413127 -0.748521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9869743 0.3681939 0.3533995 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 627.7909767774 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.63D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004383 -0.003356 -0.001404 Ang= -0.65 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12966723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 497. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 282 228. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 162. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1623 183. Error on total polarization charges = 0.01109 SCF Done: E(RB3LYP) = -851.193504719 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000759 0.000053805 -0.000112768 2 1 -0.000221613 -0.000038330 0.000052483 3 1 0.000102735 0.000142775 0.000205131 4 6 -0.000016764 0.000014734 -0.000110001 5 6 0.000112070 0.000027268 -0.000139363 6 6 0.000049596 0.000051699 0.000064336 7 1 -0.000046619 0.000004991 0.000069265 8 1 0.000048322 -0.000023487 -0.000053721 9 1 -0.000028468 -0.000041947 -0.000055106 10 6 -0.000019912 -0.000046301 -0.000008896 11 1 -0.000036839 0.000037149 -0.000075136 12 1 0.000016905 0.000058211 0.000090417 13 1 -0.000026010 -0.000064767 -0.000007699 14 1 0.000036961 0.000017479 0.000273795 15 1 0.000117789 -0.000007889 -0.000217240 16 1 -0.000158482 -0.000182242 0.000019773 17 8 0.000148532 -0.000051742 -0.000201476 18 6 -0.000042950 0.000078720 0.000134816 19 1 -0.000073584 -0.000030087 0.000021063 20 6 0.000011609 -0.000005079 0.000061437 21 1 -0.000164349 -0.000053941 -0.000104781 22 6 0.000036726 0.000035466 -0.000062588 23 1 -0.000038381 0.000141122 -0.000021116 24 1 0.000088134 -0.000061955 -0.000119611 25 1 0.000003628 -0.000070655 0.000118016 26 1 0.000030592 0.000099169 0.000038711 27 1 0.000090439 0.000011982 0.000097196 28 17 -0.000020824 -0.000096148 0.000043064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273795 RMS 0.000091099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354800 RMS 0.000089406 Search for a saddle point. Step number 22 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 7 11 12 13 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02216 0.00073 0.00205 0.00301 0.00326 Eigenvalues --- 0.00361 0.00405 0.00588 0.00830 0.01628 Eigenvalues --- 0.02426 0.02764 0.03310 0.03948 0.04284 Eigenvalues --- 0.04367 0.04389 0.04672 0.04676 0.04695 Eigenvalues --- 0.04733 0.04792 0.04996 0.05191 0.05328 Eigenvalues --- 0.05407 0.05894 0.06213 0.06406 0.06818 Eigenvalues --- 0.07232 0.08428 0.10123 0.10315 0.10930 Eigenvalues --- 0.12184 0.12306 0.12544 0.12800 0.13130 Eigenvalues --- 0.13225 0.14086 0.14284 0.14455 0.14864 Eigenvalues --- 0.15290 0.15625 0.15974 0.17206 0.17518 Eigenvalues --- 0.18601 0.19177 0.21178 0.23597 0.25402 Eigenvalues --- 0.26495 0.27090 0.29585 0.29846 0.30272 Eigenvalues --- 0.31339 0.31994 0.32949 0.33113 0.33159 Eigenvalues --- 0.33198 0.33246 0.33362 0.33511 0.33574 Eigenvalues --- 0.34307 0.34452 0.34533 0.34750 0.35058 Eigenvalues --- 0.35379 0.37889 0.41915 Eigenvectors required to have negative eigenvalues: R17 R10 R7 R5 D11 1 -0.62516 0.59332 0.26185 -0.12271 -0.12090 A50 D13 D35 D27 D25 1 0.11314 0.10994 -0.08579 0.08572 0.08512 RFO step: Lambda0=3.401297693D-09 Lambda=-5.02865404D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16334365 RMS(Int)= 0.01195848 Iteration 2 RMS(Cart)= 0.01708110 RMS(Int)= 0.00012774 Iteration 3 RMS(Cart)= 0.00019615 RMS(Int)= 0.00000749 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07485 0.00002 0.00000 0.00039 0.00039 2.07524 R2 2.07190 -0.00001 0.00000 -0.00080 -0.00080 2.07110 R3 2.88419 -0.00015 0.00000 -0.00291 -0.00291 2.88128 R4 2.07121 -0.00001 0.00000 0.00046 0.00046 2.07168 R5 2.74555 -0.00006 0.00000 -0.00032 -0.00032 2.74523 R6 2.07212 0.00002 0.00000 0.00064 0.00064 2.07275 R7 2.30193 -0.00005 0.00000 0.00013 0.00013 2.30207 R8 2.85123 -0.00002 0.00000 0.00005 0.00005 2.85128 R9 2.85380 -0.00005 0.00000 0.00031 0.00031 2.85411 R10 4.33084 0.00003 0.00000 0.00162 0.00162 4.33245 R11 2.06498 0.00000 0.00000 -0.00017 -0.00017 2.06481 R12 2.07853 0.00006 0.00000 0.00003 0.00003 2.07856 R13 2.06568 0.00001 0.00000 0.00011 0.00011 2.06579 R14 2.06402 -0.00001 0.00000 0.00002 0.00002 2.06404 R15 2.06284 -0.00000 0.00000 -0.00061 -0.00061 2.06223 R16 2.07921 0.00001 0.00000 0.00061 0.00061 2.07982 R17 2.86238 -0.00000 0.00000 0.00187 0.00187 2.86424 R18 2.59183 -0.00002 0.00000 -0.00002 -0.00002 2.59182 R19 2.11899 -0.00000 0.00000 -0.00069 -0.00069 2.11830 R20 2.92249 -0.00003 0.00000 0.00017 0.00017 2.92266 R21 2.12158 0.00001 0.00000 -0.00012 -0.00012 2.12147 R22 2.07923 -0.00009 0.00000 -0.00023 -0.00023 2.07900 R23 2.89519 -0.00005 0.00000 -0.00027 -0.00027 2.89492 R24 2.07934 -0.00001 0.00000 -0.00039 -0.00039 2.07895 R25 2.07497 0.00000 0.00000 0.00036 0.00036 2.07533 R26 2.07552 -0.00000 0.00000 -0.00032 -0.00032 2.07520 R27 2.07301 0.00001 0.00000 0.00005 0.00005 2.07307 A1 1.88255 0.00003 0.00000 -0.00086 -0.00086 1.88169 A2 1.95009 -0.00008 0.00000 -0.00266 -0.00266 1.94743 A3 1.88107 0.00004 0.00000 0.00222 0.00222 1.88329 A4 1.95742 -0.00001 0.00000 0.00151 0.00151 1.95892 A5 1.86734 0.00001 0.00000 0.00016 0.00016 1.86750 A6 1.92179 0.00003 0.00000 -0.00022 -0.00022 1.92157 A7 2.08157 -0.00005 0.00000 0.00170 0.00171 2.08328 A8 1.94866 0.00006 0.00000 -0.00666 -0.00669 1.94197 A9 1.91084 -0.00003 0.00000 -0.00450 -0.00455 1.90630 A10 1.93462 -0.00006 0.00000 -0.00119 -0.00120 1.93342 A11 1.74390 0.00009 0.00000 0.01361 0.01361 1.75750 A12 1.81408 -0.00000 0.00000 -0.00130 -0.00133 1.81275 A13 1.99792 -0.00007 0.00000 0.00195 0.00196 1.99988 A14 2.05265 0.00012 0.00000 0.00514 0.00514 2.05780 A15 1.87935 -0.00009 0.00000 -0.00539 -0.00539 1.87396 A16 1.99981 -0.00005 0.00000 -0.00607 -0.00607 1.99374 A17 1.74661 0.00007 0.00000 0.00187 0.00187 1.74848 A18 1.73042 0.00001 0.00000 0.00166 0.00167 1.73209 A19 1.96369 0.00003 0.00000 -0.00011 -0.00011 1.96358 A20 1.84451 -0.00006 0.00000 -0.00020 -0.00020 1.84431 A21 1.94955 -0.00001 0.00000 0.00123 0.00123 1.95079 A22 1.91199 0.00003 0.00000 -0.00238 -0.00238 1.90962 A23 1.90816 -0.00000 0.00000 0.00056 0.00056 1.90872 A24 1.88318 0.00001 0.00000 0.00081 0.00081 1.88398 A25 1.94984 -0.00004 0.00000 -0.00229 -0.00229 1.94755 A26 1.96204 0.00005 0.00000 0.00379 0.00379 1.96583 A27 1.87168 -0.00005 0.00000 -0.00037 -0.00038 1.87130 A28 1.90366 -0.00000 0.00000 -0.00150 -0.00149 1.90216 A29 1.88873 0.00002 0.00000 -0.00096 -0.00096 1.88776 A30 1.88521 0.00002 0.00000 0.00131 0.00131 1.88652 A31 1.88260 -0.00035 0.00000 -0.00608 -0.00608 1.87652 A32 1.96322 -0.00007 0.00000 -0.00382 -0.00382 1.95941 A33 1.98552 0.00016 0.00000 0.00159 0.00159 1.98711 A34 1.97924 -0.00006 0.00000 0.00113 0.00113 1.98037 A35 1.85772 0.00000 0.00000 0.00059 0.00059 1.85831 A36 1.81005 0.00002 0.00000 0.00115 0.00115 1.81119 A37 1.85443 -0.00006 0.00000 -0.00057 -0.00057 1.85386 A38 1.88573 -0.00001 0.00000 0.00423 0.00423 1.88996 A39 1.99134 0.00006 0.00000 0.00083 0.00082 1.99216 A40 1.88855 0.00000 0.00000 -0.00148 -0.00148 1.88707 A41 1.91993 -0.00006 0.00000 -0.00261 -0.00261 1.91732 A42 1.85158 0.00004 0.00000 0.00071 0.00071 1.85229 A43 1.92109 -0.00003 0.00000 -0.00157 -0.00157 1.91951 A44 1.94073 -0.00000 0.00000 -0.00075 -0.00075 1.93998 A45 1.93908 -0.00000 0.00000 0.00101 0.00101 1.94009 A46 1.95743 -0.00003 0.00000 -0.00105 -0.00105 1.95638 A47 1.87148 0.00001 0.00000 0.00040 0.00040 1.87188 A48 1.87582 0.00001 0.00000 -0.00011 -0.00011 1.87571 A49 1.87536 0.00001 0.00000 0.00057 0.00057 1.87593 A50 3.05857 0.00018 0.00000 0.00856 0.00856 3.06713 A51 3.17743 0.00017 0.00000 0.00280 0.00281 3.18024 D1 0.96844 0.00009 0.00000 0.14475 0.14476 1.11320 D2 -1.32491 0.00017 0.00000 0.15214 0.15215 -1.17277 D3 2.95915 0.00016 0.00000 0.16022 0.16020 3.11936 D4 -1.14779 0.00013 0.00000 0.14670 0.14671 -1.00108 D5 2.84205 0.00020 0.00000 0.15409 0.15409 2.99614 D6 0.84293 0.00019 0.00000 0.16216 0.16215 1.00508 D7 3.05818 0.00011 0.00000 0.14567 0.14568 -3.07933 D8 0.76482 0.00018 0.00000 0.15306 0.15306 0.91789 D9 -1.23430 0.00017 0.00000 0.16114 0.16112 -1.07317 D10 -3.09739 -0.00001 0.00000 0.00852 0.00854 -3.08885 D11 0.76119 0.00002 0.00000 0.00971 0.00972 0.77091 D12 -1.17247 -0.00001 0.00000 0.00852 0.00854 -1.16392 D13 -0.79788 -0.00003 0.00000 -0.00124 -0.00123 -0.79911 D14 3.06070 -0.00001 0.00000 -0.00005 -0.00005 3.06064 D15 1.12704 -0.00003 0.00000 -0.00123 -0.00123 1.12581 D16 1.10737 -0.00001 0.00000 0.00324 0.00323 1.11060 D17 -1.31724 0.00002 0.00000 0.00444 0.00441 -1.31283 D18 3.03229 -0.00001 0.00000 0.00325 0.00324 3.03553 D19 1.65101 0.00025 0.00000 0.15324 0.15327 1.80427 D20 -2.42679 0.00030 0.00000 0.16261 0.16258 -2.26421 D21 -0.44398 0.00028 0.00000 0.16648 0.16647 -0.27751 D22 3.09669 -0.00009 0.00000 -0.03395 -0.03395 3.06274 D23 -1.10065 -0.00007 0.00000 -0.03703 -0.03702 -1.13768 D24 0.94285 -0.00010 0.00000 -0.03554 -0.03554 0.90731 D25 -0.73982 -0.00004 0.00000 -0.03053 -0.03053 -0.77035 D26 1.34602 -0.00002 0.00000 -0.03361 -0.03361 1.31241 D27 -2.89366 -0.00005 0.00000 -0.03212 -0.03212 -2.92579 D28 1.09274 0.00000 0.00000 -0.02952 -0.02952 1.06321 D29 -3.10461 0.00002 0.00000 -0.03260 -0.03260 -3.13720 D30 -1.06111 -0.00001 0.00000 -0.03111 -0.03111 -1.09222 D31 -3.03718 -0.00006 0.00000 -0.01528 -0.01529 -3.05247 D32 -0.89028 -0.00006 0.00000 -0.01615 -0.01615 -0.90643 D33 1.17921 -0.00003 0.00000 -0.01258 -0.01258 1.16663 D34 0.82215 -0.00003 0.00000 -0.01729 -0.01729 0.80486 D35 2.96905 -0.00002 0.00000 -0.01815 -0.01815 2.95090 D36 -1.24464 -0.00000 0.00000 -0.01459 -0.01458 -1.25923 D37 -1.02044 -0.00011 0.00000 -0.01849 -0.01849 -1.03893 D38 1.12647 -0.00010 0.00000 -0.01936 -0.01936 1.10711 D39 -3.08723 -0.00008 0.00000 -0.01579 -0.01579 -3.10302 D40 2.38289 0.00007 0.00000 0.10330 0.10330 2.48618 D41 -1.78631 0.00014 0.00000 0.10236 0.10235 -1.68396 D42 0.33568 0.00015 0.00000 0.10372 0.10372 0.43940 D43 0.99644 0.00011 0.00000 0.03826 0.03825 1.03470 D44 3.13745 0.00007 0.00000 0.03859 0.03859 -3.10715 D45 -1.00114 0.00007 0.00000 0.03602 0.03602 -0.96512 D46 -3.11483 0.00012 0.00000 0.03487 0.03487 -3.07996 D47 -0.97382 0.00009 0.00000 0.03520 0.03520 -0.93862 D48 1.17077 0.00009 0.00000 0.03264 0.03264 1.20341 D49 -1.19353 0.00012 0.00000 0.03616 0.03616 -1.15737 D50 0.94748 0.00008 0.00000 0.03650 0.03650 0.98397 D51 3.09207 0.00008 0.00000 0.03393 0.03393 3.12600 D52 -1.09208 0.00010 0.00000 0.06178 0.06179 -1.03030 D53 0.99096 0.00011 0.00000 0.06246 0.06246 1.05342 D54 3.09016 0.00010 0.00000 0.06317 0.06317 -3.12985 D55 1.03015 0.00009 0.00000 0.06591 0.06591 1.09606 D56 3.11320 0.00010 0.00000 0.06658 0.06658 -3.10341 D57 -1.07079 0.00009 0.00000 0.06730 0.06730 -1.00349 D58 3.06433 0.00008 0.00000 0.06431 0.06431 3.12864 D59 -1.13581 0.00009 0.00000 0.06498 0.06498 -1.07083 D60 0.96339 0.00008 0.00000 0.06570 0.06570 1.02908 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.682593 0.001800 NO RMS Displacement 0.170396 0.001200 NO Predicted change in Energy=-3.479453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160422 -0.027091 -0.173945 2 1 0 -0.189341 -0.124883 0.919478 3 1 0 0.889780 -0.059031 -0.485754 4 6 0 -0.863018 1.242491 -0.642193 5 6 0 -0.329795 2.536570 -0.253081 6 6 0 -1.147998 3.717221 -0.714797 7 1 0 -0.761105 4.667125 -0.338129 8 1 0 -1.089096 3.708222 -1.813109 9 1 0 -2.199466 3.616892 -0.433071 10 6 0 1.163488 2.742744 -0.346318 11 1 0 1.460673 3.714756 0.053522 12 1 0 1.728087 1.961010 0.164587 13 1 0 1.430196 2.714816 -1.413740 14 1 0 -1.942144 1.193200 -0.452082 15 1 0 -0.649490 -0.908853 -0.604233 16 1 0 -0.783628 1.320692 -1.855287 17 8 0 -0.753954 1.522531 -3.357187 18 6 0 -1.988390 1.176638 -3.844656 19 1 0 -2.317223 1.845747 -4.681735 20 6 0 -2.064597 -0.270738 -4.384363 21 1 0 -1.808335 -0.958647 -3.564937 22 6 0 -3.427039 -0.648637 -4.974059 23 1 0 -4.224967 -0.544611 -4.226682 24 1 0 -3.686722 0.001260 -5.820303 25 1 0 -3.447282 -1.684215 -5.335475 26 1 0 -1.278735 -0.394397 -5.144245 27 1 0 -2.811166 1.272456 -3.086921 28 17 0 -0.586911 2.728282 2.017010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098168 0.000000 3 H 1.095979 1.772996 0.000000 4 C 1.524708 2.182285 2.188775 0.000000 5 C 2.570468 2.911693 2.877264 1.452713 0.000000 6 C 3.909948 4.283881 4.297101 2.492142 1.508831 7 H 4.735339 4.987166 5.008370 3.439616 2.175437 8 H 4.183522 4.792628 4.457580 2.738975 2.093560 9 H 4.183714 4.457676 4.801940 2.732692 2.166832 10 C 3.074807 3.414040 2.818564 2.538705 1.510330 11 H 4.084251 4.267933 3.854634 3.463474 2.165157 12 H 2.762899 2.932122 2.281724 2.807309 2.177291 13 H 3.403705 4.016304 2.974464 2.832287 2.115767 14 H 2.177385 2.586666 3.096613 1.096853 2.108059 15 H 1.096285 1.774273 1.762268 2.162248 3.477995 16 H 2.243171 3.184680 2.565063 1.218202 2.061890 17 O 3.589796 4.617643 3.667196 2.731577 3.292971 18 C 4.273704 5.256187 4.592707 3.395080 4.183271 19 H 5.336617 6.307524 5.614206 4.335497 4.903068 20 C 4.627404 5.627486 4.896153 4.211591 5.287533 21 H 3.883586 4.840071 4.191718 3.779030 5.036965 22 C 5.839367 6.744686 6.255193 5.377326 6.482754 23 H 5.763075 6.553275 6.355389 5.229245 6.360467 24 H 6.657098 7.594224 7.028899 6.027170 6.977873 25 H 6.339630 7.222890 6.706051 6.104992 7.305100 26 H 5.107781 6.166698 5.149414 4.808399 5.780531 27 H 4.147372 4.987761 4.715499 3.126160 3.973139 28 Cl 3.546019 3.082724 4.026606 3.058622 2.292635 6 7 8 9 10 6 C 0.000000 7 H 1.092649 0.000000 8 H 1.099927 1.789592 0.000000 9 H 1.093169 1.783503 1.773630 0.000000 10 C 2.535418 2.721648 2.856179 3.475790 0.000000 11 H 2.719464 2.448816 3.160012 3.693638 1.092244 12 H 3.482737 3.711046 3.860123 4.304046 1.091286 13 H 2.853142 3.125740 2.737368 3.866509 1.100592 14 H 2.659016 3.670966 2.984195 2.437388 3.472351 15 H 4.654169 5.583440 4.792913 4.786867 4.085043 16 H 2.678961 3.674356 2.407362 3.049563 2.844377 17 O 3.457479 4.359270 2.696988 3.876378 3.772378 18 C 4.117867 5.097593 3.368208 4.199798 4.962397 19 H 4.539394 5.408196 3.634023 4.604559 5.631677 20 C 5.496333 6.515642 4.836845 5.544778 5.983930 21 H 5.515712 6.569497 5.036455 5.558519 5.735114 22 C 6.511225 7.540317 5.868544 6.349980 7.347815 23 H 6.321731 7.367590 5.809098 5.984334 7.409412 24 H 6.805856 7.770699 6.045397 6.656350 7.810556 25 H 7.470802 8.516368 6.859044 7.327506 8.108567 26 H 6.045039 6.998978 5.288092 6.255665 6.231068 27 H 3.790775 4.825182 3.243621 3.593533 5.046833 28 Cl 2.958984 3.055509 3.985258 3.064777 2.940990 11 12 13 14 15 11 H 0.000000 12 H 1.777490 0.000000 13 H 1.775856 1.774282 0.000000 14 H 4.265331 3.800054 3.822666 0.000000 15 H 5.124762 3.805269 4.255746 2.472394 0.000000 16 H 3.796312 3.286124 2.653217 1.824116 2.560078 17 O 4.619887 4.330783 3.157379 3.155929 3.674411 18 C 5.790843 5.522813 4.467893 3.392929 4.079493 19 H 6.339428 6.313846 5.047595 4.296099 5.195688 20 C 6.928673 6.329146 5.472815 4.197731 4.086454 21 H 6.754284 5.911009 5.348837 3.786584 3.179807 22 C 8.258662 7.732481 6.897928 5.103484 5.184387 23 H 8.293905 7.810265 7.107558 4.741189 5.102827 24 H 8.647979 8.305400 7.277639 5.769061 6.104135 25 H 9.070733 8.385868 7.649920 5.864511 5.550989 26 H 7.169817 6.540078 5.560771 4.997697 4.612193 27 H 5.837449 5.625942 4.782163 2.775582 3.949011 28 Cl 3.003501 3.062580 3.979817 3.207732 4.483702 16 17 18 19 20 16 H 0.000000 17 O 1.515692 0.000000 18 C 2.330191 1.371531 0.000000 19 H 3.258283 2.074296 1.120955 0.000000 20 C 3.251116 2.447179 1.546605 2.152152 0.000000 21 H 3.027922 2.703908 2.161042 3.061181 1.100159 22 C 4.537909 3.804422 2.583969 2.745742 1.531926 23 H 4.576646 4.132436 2.847968 3.091986 2.183362 24 H 5.088242 4.120962 2.858151 2.563981 2.183391 25 H 5.313777 4.631507 3.540535 3.763647 2.194163 26 H 3.742179 2.672748 2.158864 2.512094 1.100132 27 H 2.372796 2.089904 1.122632 1.765240 2.149923 28 Cl 4.124887 5.510329 6.223412 6.974670 7.221859 21 22 23 24 25 21 H 0.000000 22 C 2.168394 0.000000 23 H 2.539576 1.098218 0.000000 24 H 3.088112 1.098149 1.768421 0.000000 25 H 2.519405 1.097020 1.770004 1.770089 0.000000 26 H 1.758712 2.169980 3.089461 2.532193 2.530375 27 H 2.492387 2.762461 2.568973 3.139094 3.768626 28 Cl 6.800254 8.267101 7.932904 8.858270 9.039407 26 27 28 26 H 0.000000 27 H 3.059301 0.000000 28 Cl 7.843042 5.754724 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.627290 1.955751 0.635019 2 1 0 1.500474 2.516350 0.275504 3 1 0 0.714128 1.861769 1.723502 4 6 0 0.508585 0.600558 -0.053528 5 6 0 1.551171 -0.391867 0.142638 6 6 0 1.361603 -1.665378 -0.644005 7 1 0 2.202213 -2.354544 -0.533061 8 1 0 0.450952 -2.131463 -0.239878 9 1 0 1.194791 -1.465161 -1.705657 10 6 0 2.073239 -0.600959 1.544358 11 1 0 2.911439 -1.301067 1.560711 12 1 0 2.379908 0.331240 2.021708 13 1 0 1.252784 -1.034239 2.136326 14 1 0 0.275743 0.714831 -1.119273 15 1 0 -0.266038 2.559124 0.435652 16 1 0 -0.456207 0.006459 0.393955 17 8 0 -1.631435 -0.824555 0.868906 18 6 0 -2.611480 -0.737600 -0.086630 19 1 0 -3.158112 -1.706579 -0.223795 20 6 0 -3.685917 0.333166 0.215091 21 1 0 -3.186982 1.310631 0.292385 22 6 0 -4.809643 0.403312 -0.823714 23 1 0 -4.411973 0.623517 -1.823440 24 1 0 -5.347962 -0.551514 -0.890414 25 1 0 -5.545646 1.180519 -0.583502 26 1 0 -4.106353 0.125119 1.210199 27 1 0 -2.217017 -0.505802 -1.111799 28 17 0 3.457426 0.413844 -0.843867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9013493 0.3746098 0.3622009 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 628.9192572117 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.67D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999984 0.003253 -0.003692 0.002744 Ang= 0.65 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12867123. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 476. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1423 499. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2054. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2070 1959. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -851.193556308 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0062 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033614 -0.000222568 0.000219662 2 1 0.000159269 -0.000114932 -0.000177324 3 1 -0.000033876 -0.000116774 -0.000067093 4 6 0.000025802 0.000041245 0.000098083 5 6 -0.000030687 -0.000158057 -0.000204015 6 6 -0.000074716 -0.000142171 0.000046823 7 1 0.000024229 -0.000030069 -0.000009561 8 1 -0.000030547 -0.000009509 0.000058134 9 1 0.000003056 -0.000013035 -0.000034323 10 6 0.000064931 0.000134993 -0.000121533 11 1 0.000060771 0.000031657 0.000007060 12 1 -0.000027101 -0.000012875 0.000051769 13 1 0.000102345 -0.000140594 0.000195031 14 1 -0.000022852 0.000077341 -0.000133306 15 1 -0.000077355 -0.000037016 0.000042196 16 1 -0.000103736 0.000601363 -0.000104629 17 8 -0.000018799 0.000058234 0.000030130 18 6 0.000170328 -0.000236163 -0.000025694 19 1 -0.000103936 0.000112071 0.000050689 20 6 -0.000182534 0.000047421 -0.000298623 21 1 0.000172239 -0.000026357 0.000221913 22 6 -0.000024816 -0.000016539 -0.000042087 23 1 -0.000004026 -0.000034921 -0.000002476 24 1 -0.000019252 0.000014078 0.000028971 25 1 -0.000037398 0.000017537 -0.000031917 26 1 0.000067225 0.000036531 0.000142114 27 1 -0.000009732 -0.000097244 -0.000107252 28 17 -0.000082447 0.000236353 0.000167260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601363 RMS 0.000124394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454511 RMS 0.000127349 Search for a saddle point. Step number 23 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 15 16 17 18 19 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02217 0.00166 0.00201 0.00302 0.00323 Eigenvalues --- 0.00376 0.00405 0.00539 0.00849 0.01629 Eigenvalues --- 0.02430 0.02766 0.03312 0.03948 0.04283 Eigenvalues --- 0.04370 0.04392 0.04672 0.04675 0.04693 Eigenvalues --- 0.04730 0.04792 0.04994 0.05193 0.05323 Eigenvalues --- 0.05405 0.05887 0.06198 0.06415 0.06820 Eigenvalues --- 0.07062 0.08423 0.10055 0.10316 0.10929 Eigenvalues --- 0.12183 0.12306 0.12544 0.12800 0.13129 Eigenvalues --- 0.13225 0.14071 0.14283 0.14456 0.14854 Eigenvalues --- 0.15286 0.15624 0.15974 0.17208 0.17519 Eigenvalues --- 0.18599 0.19146 0.21112 0.23593 0.25403 Eigenvalues --- 0.26495 0.27089 0.29585 0.29847 0.30259 Eigenvalues --- 0.31339 0.31993 0.32948 0.33113 0.33159 Eigenvalues --- 0.33198 0.33246 0.33360 0.33511 0.33574 Eigenvalues --- 0.34307 0.34452 0.34533 0.34750 0.35058 Eigenvalues --- 0.35379 0.37875 0.41911 Eigenvectors required to have negative eigenvalues: R17 R10 R7 R5 D11 1 -0.62543 0.59363 0.26229 -0.12287 -0.11813 A50 D13 D35 D27 D34 1 0.11302 0.11256 -0.08477 0.08433 -0.08403 RFO step: Lambda0=2.853786226D-06 Lambda=-1.26305867D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06154096 RMS(Int)= 0.00148613 Iteration 2 RMS(Cart)= 0.00211335 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07524 -0.00017 0.00000 -0.00040 -0.00040 2.07484 R2 2.07110 -0.00001 0.00000 0.00022 0.00022 2.07132 R3 2.88128 0.00045 0.00000 0.00127 0.00127 2.88255 R4 2.07168 0.00004 0.00000 -0.00007 -0.00007 2.07161 R5 2.74523 -0.00003 0.00000 0.00112 0.00112 2.74635 R6 2.07275 -0.00001 0.00000 -0.00022 -0.00022 2.07253 R7 2.30207 0.00012 0.00000 -0.00388 -0.00388 2.29819 R8 2.85128 -0.00012 0.00000 -0.00009 -0.00009 2.85119 R9 2.85411 0.00020 0.00000 0.00025 0.00025 2.85436 R10 4.33245 0.00019 0.00000 -0.00431 -0.00431 4.32814 R11 2.06481 -0.00002 0.00000 -0.00006 -0.00006 2.06475 R12 2.07856 -0.00006 0.00000 0.00002 0.00002 2.07858 R13 2.06579 -0.00001 0.00000 -0.00000 -0.00000 2.06579 R14 2.06404 0.00005 0.00000 0.00014 0.00014 2.06418 R15 2.06223 0.00002 0.00000 0.00026 0.00026 2.06249 R16 2.07982 -0.00015 0.00000 -0.00044 -0.00044 2.07938 R17 2.86424 -0.00003 0.00000 0.00811 0.00811 2.87235 R18 2.59182 0.00007 0.00000 -0.00042 -0.00042 2.59140 R19 2.11830 0.00006 0.00000 0.00066 0.00066 2.11896 R20 2.92266 -0.00003 0.00000 -0.00012 -0.00012 2.92254 R21 2.12147 -0.00007 0.00000 0.00020 0.00020 2.12167 R22 2.07900 0.00022 0.00000 0.00063 0.00063 2.07963 R23 2.89492 0.00011 0.00000 0.00001 0.00001 2.89493 R24 2.07895 -0.00006 0.00000 0.00000 0.00000 2.07895 R25 2.07533 0.00001 0.00000 -0.00002 -0.00002 2.07532 R26 2.07520 -0.00001 0.00000 0.00000 0.00000 2.07520 R27 2.07307 -0.00000 0.00000 -0.00001 -0.00001 2.07305 A1 1.88169 -0.00013 0.00000 -0.00015 -0.00015 1.88154 A2 1.94743 0.00027 0.00000 0.00280 0.00280 1.95023 A3 1.88329 -0.00010 0.00000 -0.00106 -0.00106 1.88223 A4 1.95892 0.00005 0.00000 -0.00077 -0.00078 1.95815 A5 1.86750 -0.00003 0.00000 -0.00025 -0.00025 1.86726 A6 1.92157 -0.00008 0.00000 -0.00070 -0.00070 1.92087 A7 2.08328 0.00035 0.00000 0.00083 0.00083 2.08411 A8 1.94197 -0.00006 0.00000 0.00230 0.00230 1.94427 A9 1.90630 0.00005 0.00000 0.00185 0.00186 1.90815 A10 1.93342 -0.00011 0.00000 -0.00036 -0.00036 1.93306 A11 1.75750 -0.00024 0.00000 -0.00385 -0.00385 1.75365 A12 1.81275 -0.00005 0.00000 -0.00170 -0.00171 1.81104 A13 1.99988 -0.00034 0.00000 -0.00268 -0.00268 1.99720 A14 2.05780 0.00001 0.00000 -0.00187 -0.00187 2.05593 A15 1.87396 0.00027 0.00000 0.00343 0.00343 1.87740 A16 1.99374 0.00032 0.00000 0.00386 0.00386 1.99760 A17 1.74848 -0.00013 0.00000 -0.00169 -0.00168 1.74680 A18 1.73209 -0.00012 0.00000 -0.00056 -0.00056 1.73153 A19 1.96358 -0.00003 0.00000 0.00017 0.00017 1.96376 A20 1.84431 0.00001 0.00000 0.00089 0.00089 1.84521 A21 1.95079 0.00001 0.00000 -0.00094 -0.00094 1.94985 A22 1.90962 0.00001 0.00000 0.00160 0.00160 1.91121 A23 1.90872 0.00003 0.00000 0.00002 0.00002 1.90873 A24 1.88398 -0.00002 0.00000 -0.00175 -0.00175 1.88224 A25 1.94755 0.00008 0.00000 0.00104 0.00103 1.94858 A26 1.96583 -0.00012 0.00000 -0.00254 -0.00254 1.96329 A27 1.87130 0.00019 0.00000 0.00201 0.00201 1.87332 A28 1.90216 -0.00001 0.00000 0.00022 0.00022 1.90238 A29 1.88776 -0.00005 0.00000 0.00058 0.00058 1.88834 A30 1.88652 -0.00009 0.00000 -0.00124 -0.00124 1.88528 A31 1.87652 -0.00012 0.00000 -0.00380 -0.00380 1.87272 A32 1.95941 0.00005 0.00000 0.00235 0.00235 1.96176 A33 1.98711 -0.00015 0.00000 -0.00094 -0.00095 1.98616 A34 1.98037 0.00011 0.00000 -0.00021 -0.00021 1.98016 A35 1.85831 0.00013 0.00000 0.00097 0.00097 1.85928 A36 1.81119 -0.00006 0.00000 -0.00118 -0.00118 1.81001 A37 1.85386 -0.00007 0.00000 -0.00108 -0.00108 1.85278 A38 1.88996 -0.00011 0.00000 -0.00261 -0.00261 1.88735 A39 1.99216 0.00006 0.00000 0.00044 0.00044 1.99260 A40 1.88707 -0.00009 0.00000 -0.00032 -0.00033 1.88675 A41 1.91732 0.00007 0.00000 0.00121 0.00121 1.91853 A42 1.85229 -0.00003 0.00000 -0.00053 -0.00053 1.85175 A43 1.91951 0.00008 0.00000 0.00166 0.00166 1.92118 A44 1.93998 -0.00000 0.00000 -0.00010 -0.00010 1.93987 A45 1.94009 0.00001 0.00000 -0.00008 -0.00008 1.94001 A46 1.95638 0.00007 0.00000 0.00067 0.00067 1.95704 A47 1.87188 -0.00001 0.00000 -0.00024 -0.00024 1.87164 A48 1.87571 -0.00004 0.00000 -0.00023 -0.00023 1.87548 A49 1.87593 -0.00003 0.00000 -0.00005 -0.00005 1.87589 A50 3.06713 0.00028 0.00000 0.00382 0.00382 3.07095 A51 3.18024 0.00021 0.00000 0.00691 0.00691 3.18715 D1 1.11320 0.00002 0.00000 -0.03681 -0.03681 1.07639 D2 -1.17277 -0.00010 0.00000 -0.03959 -0.03959 -1.21236 D3 3.11936 -0.00004 0.00000 -0.03989 -0.03989 3.07946 D4 -1.00108 -0.00004 0.00000 -0.03807 -0.03807 -1.03915 D5 2.99614 -0.00016 0.00000 -0.04085 -0.04085 2.95529 D6 1.00508 -0.00010 0.00000 -0.04115 -0.04115 0.96393 D7 -3.07933 0.00002 0.00000 -0.03679 -0.03679 -3.11612 D8 0.91789 -0.00010 0.00000 -0.03957 -0.03957 0.87832 D9 -1.07317 -0.00004 0.00000 -0.03987 -0.03987 -1.11304 D10 -3.08885 -0.00006 0.00000 -0.01312 -0.01312 -3.10197 D11 0.77091 -0.00018 0.00000 -0.01379 -0.01379 0.75712 D12 -1.16392 -0.00022 0.00000 -0.01443 -0.01444 -1.17836 D13 -0.79911 0.00008 0.00000 -0.00919 -0.00918 -0.80830 D14 3.06064 -0.00004 0.00000 -0.00985 -0.00985 3.05079 D15 1.12581 -0.00008 0.00000 -0.01050 -0.01050 1.11531 D16 1.11060 -0.00012 0.00000 -0.01302 -0.01301 1.09759 D17 -1.31283 -0.00024 0.00000 -0.01368 -0.01368 -1.32651 D18 3.03553 -0.00028 0.00000 -0.01433 -0.01433 3.02120 D19 1.80427 -0.00045 0.00000 -0.06755 -0.06756 1.73671 D20 -2.26421 -0.00010 0.00000 -0.06601 -0.06601 -2.33022 D21 -0.27751 -0.00027 0.00000 -0.06792 -0.06791 -0.34542 D22 3.06274 0.00005 0.00000 0.00873 0.00873 3.07147 D23 -1.13768 0.00005 0.00000 0.01133 0.01133 -1.12634 D24 0.90731 0.00003 0.00000 0.00929 0.00929 0.91660 D25 -0.77035 0.00005 0.00000 0.00710 0.00710 -0.76326 D26 1.31241 0.00004 0.00000 0.00970 0.00970 1.32211 D27 -2.92579 0.00003 0.00000 0.00765 0.00765 -2.91813 D28 1.06321 -0.00006 0.00000 0.00678 0.00677 1.06999 D29 -3.13720 -0.00006 0.00000 0.00938 0.00938 -3.12782 D30 -1.09222 -0.00008 0.00000 0.00734 0.00733 -1.08488 D31 -3.05247 -0.00013 0.00000 -0.01176 -0.01176 -3.06423 D32 -0.90643 -0.00017 0.00000 -0.01258 -0.01258 -0.91901 D33 1.16663 -0.00023 0.00000 -0.01429 -0.01429 1.15234 D34 0.80486 0.00002 0.00000 -0.00984 -0.00984 0.79502 D35 2.95090 -0.00003 0.00000 -0.01066 -0.01066 2.94024 D36 -1.25923 -0.00009 0.00000 -0.01237 -0.01237 -1.27160 D37 -1.03893 0.00013 0.00000 -0.00878 -0.00878 -1.04771 D38 1.10711 0.00008 0.00000 -0.00960 -0.00960 1.09751 D39 -3.10302 0.00002 0.00000 -0.01131 -0.01131 -3.11433 D40 2.48618 -0.00011 0.00000 -0.03999 -0.03999 2.44619 D41 -1.68396 -0.00002 0.00000 -0.03762 -0.03762 -1.72158 D42 0.43940 -0.00015 0.00000 -0.03998 -0.03998 0.39943 D43 1.03470 -0.00010 0.00000 -0.00406 -0.00406 1.03064 D44 -3.10715 -0.00004 0.00000 -0.00414 -0.00414 -3.11128 D45 -0.96512 0.00004 0.00000 -0.00194 -0.00194 -0.96706 D46 -3.07996 -0.00004 0.00000 -0.00097 -0.00096 -3.08093 D47 -0.93862 0.00001 0.00000 -0.00104 -0.00104 -0.93966 D48 1.20341 0.00009 0.00000 0.00116 0.00116 1.20457 D49 -1.15737 -0.00008 0.00000 -0.00234 -0.00234 -1.15971 D50 0.98397 -0.00003 0.00000 -0.00242 -0.00242 0.98155 D51 3.12600 0.00005 0.00000 -0.00022 -0.00022 3.12578 D52 -1.03030 -0.00001 0.00000 -0.00855 -0.00855 -1.03884 D53 1.05342 -0.00002 0.00000 -0.00898 -0.00898 1.04444 D54 -3.12985 -0.00000 0.00000 -0.00864 -0.00864 -3.13849 D55 1.09606 -0.00005 0.00000 -0.01072 -0.01072 1.08534 D56 -3.10341 -0.00006 0.00000 -0.01115 -0.01115 -3.11456 D57 -1.00349 -0.00005 0.00000 -0.01081 -0.01081 -1.01431 D58 3.12864 0.00001 0.00000 -0.00968 -0.00968 3.11895 D59 -1.07083 -0.00000 0.00000 -0.01012 -0.01012 -1.08095 D60 1.02908 0.00001 0.00000 -0.00978 -0.00978 1.01931 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.247272 0.001800 NO RMS Displacement 0.061743 0.001200 NO Predicted change in Energy=-6.401806D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207529 -0.018412 -0.183787 2 1 0 -0.190075 -0.107688 0.910396 3 1 0 0.825821 -0.089375 -0.542366 4 6 0 -0.886639 1.270879 -0.634701 5 6 0 -0.319016 2.550634 -0.244658 6 6 0 -1.109431 3.750338 -0.705516 7 1 0 -0.694539 4.691489 -0.336848 8 1 0 -1.062746 3.733839 -1.804338 9 1 0 -2.160509 3.678649 -0.413774 10 6 0 1.179459 2.714924 -0.339938 11 1 0 1.504248 3.682545 0.049140 12 1 0 1.720227 1.922849 0.181011 13 1 0 1.447510 2.665770 -1.406018 14 1 0 -1.964640 1.246564 -0.434321 15 1 0 -0.745381 -0.886190 -0.583084 16 1 0 -0.819344 1.359008 -1.845786 17 8 0 -0.811311 1.568768 -3.351204 18 6 0 -2.035040 1.170575 -3.824928 19 1 0 -2.423966 1.849656 -4.627991 20 6 0 -2.040446 -0.258410 -4.416334 21 1 0 -1.721966 -0.956764 -3.627691 22 6 0 -3.393380 -0.696247 -4.986142 23 1 0 -4.173946 -0.675462 -4.213905 24 1 0 -3.717814 -0.027892 -5.794831 25 1 0 -3.360335 -1.714344 -5.393356 26 1 0 -1.267717 -0.307852 -5.197832 27 1 0 -2.843454 1.189397 -3.046046 28 17 0 -0.566636 2.754303 2.023143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097958 0.000000 3 H 1.096096 1.772822 0.000000 4 C 1.525380 2.184713 2.188911 0.000000 5 C 2.572185 2.901285 2.892910 1.453308 0.000000 6 C 3.910128 4.282610 4.302930 2.490455 1.508786 7 H 4.737486 4.984195 5.020995 3.438923 2.175494 8 H 4.175760 4.784210 4.447047 2.732259 2.094209 9 H 4.187516 4.469048 4.809648 2.732931 2.166129 10 C 3.069079 3.377292 2.833748 2.537895 1.510463 11 H 4.084301 4.240089 3.877824 3.464117 2.166063 12 H 2.760039 2.881724 2.317818 2.808238 2.175734 13 H 3.381988 3.967308 2.953509 2.826465 2.117222 14 H 2.179534 2.606021 3.095654 1.096736 2.108233 15 H 1.096248 1.773390 1.762171 2.162305 3.479666 16 H 2.243623 3.184920 2.550154 1.216150 2.057647 17 O 3.593915 4.621436 3.649549 2.733825 3.295002 18 C 4.243983 5.240338 4.532903 3.392113 4.203288 19 H 5.305961 6.284520 5.568957 4.317954 4.912819 20 C 4.618618 5.640979 4.822000 4.239191 5.315724 21 H 3.877435 4.864345 4.094241 3.823369 5.070998 22 C 5.802733 6.736224 6.157685 5.393363 6.517332 23 H 5.692630 6.515525 6.230680 5.235011 6.404928 24 H 6.618611 7.577030 6.945271 6.027379 7.000360 25 H 6.321075 7.236656 6.610335 6.138039 7.344981 26 H 5.133071 6.205790 5.109207 4.843529 5.796974 27 H 4.074240 4.937235 4.622472 3.106501 4.009181 28 Cl 3.561944 3.093702 4.075202 3.060569 2.290354 6 7 8 9 10 6 C 0.000000 7 H 1.092619 0.000000 8 H 1.099938 1.790585 0.000000 9 H 1.093169 1.783488 1.772512 0.000000 10 C 2.538651 2.723727 2.865334 3.477012 0.000000 11 H 2.721289 2.449820 3.166618 3.693880 1.092318 12 H 3.483189 3.710073 3.868622 4.300781 1.091421 13 H 2.864426 3.136086 2.756958 3.876632 1.100360 14 H 2.659664 3.672895 2.979412 2.440046 3.471361 15 H 4.652409 5.583342 4.789243 4.782155 4.090495 16 H 2.665112 3.660314 2.387632 3.038111 2.846278 17 O 3.442062 4.341815 2.672741 3.860107 3.787421 18 C 4.152428 5.134246 3.405652 4.235818 4.986298 19 H 4.552627 5.429626 3.657333 4.601549 5.667518 20 C 5.541391 6.554019 4.869956 5.615633 5.985441 21 H 5.574147 6.617251 5.075524 5.657618 5.719167 22 C 6.581208 7.611003 5.931391 6.447188 7.357591 23 H 6.425555 7.479439 5.909951 6.119903 7.427065 24 H 6.854182 7.823191 6.092950 6.717099 7.827016 25 H 7.543551 8.585420 6.916840 7.437755 8.109574 26 H 6.055978 6.996507 5.281390 6.290984 6.222939 27 H 3.878574 4.921609 3.344690 3.686685 5.082724 28 Cl 2.955045 3.055913 3.981863 3.055064 2.938461 11 12 13 14 15 11 H 0.000000 12 H 1.777798 0.000000 13 H 1.776100 1.773405 0.000000 14 H 4.266253 3.796608 3.821139 0.000000 15 H 5.131653 3.814939 4.254693 2.461171 0.000000 16 H 3.793236 3.297763 2.653234 1.821147 2.576975 17 O 4.625170 4.360114 3.176388 3.153123 3.700494 18 C 5.817641 5.542156 4.496097 3.392189 4.050069 19 H 6.376982 6.348716 5.102498 4.261639 5.163698 20 C 6.930831 6.327410 5.456984 4.257595 4.094522 21 H 6.741715 5.886176 5.301336 3.887307 3.198177 22 C 8.277356 7.727102 6.895989 5.151202 5.141488 23 H 8.331126 7.797935 7.116800 4.781263 4.998233 24 H 8.671174 8.311941 7.293701 5.782121 6.060887 25 H 9.078069 8.373461 7.628870 5.941967 5.537377 26 H 7.151067 6.544905 5.531071 5.058947 4.680086 27 H 5.890541 5.637290 4.825117 2.756209 3.843977 28 Cl 3.007803 3.051968 3.977910 3.204188 4.480798 16 17 18 19 20 16 H 0.000000 17 O 1.519983 0.000000 18 C 2.330328 1.371307 0.000000 19 H 3.249033 2.075991 1.121305 0.000000 20 C 3.273354 2.446191 1.546540 2.153097 0.000000 21 H 3.058221 2.698897 2.159280 3.060947 1.100493 22 C 4.550996 3.803997 2.584285 2.747664 1.531931 23 H 4.582621 4.133780 2.852030 3.100019 2.183285 24 H 5.091127 4.119271 2.854570 2.561394 2.183336 25 H 5.337358 4.631062 3.541064 3.763597 2.194636 26 H 3.770368 2.672086 2.158563 2.513259 1.100133 27 H 2.359325 2.089653 1.122740 1.764784 2.149105 28 Cl 4.120597 5.508989 6.234127 6.964600 7.260538 21 22 23 24 25 21 H 0.000000 22 C 2.169535 0.000000 23 H 2.536727 1.098210 0.000000 24 H 3.089127 1.098151 1.768256 0.000000 25 H 2.525026 1.097013 1.769842 1.770055 0.000000 26 H 1.758627 2.171198 3.090213 2.537274 2.528932 27 H 2.490392 2.760805 2.571343 3.130833 3.769448 28 Cl 6.858479 8.308240 7.979771 8.876444 9.098243 26 27 28 26 H 0.000000 27 H 3.058575 0.000000 28 Cl 7.874693 5.773172 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.591733 1.949345 0.608782 2 1 0 1.482483 2.509709 0.295623 3 1 0 0.617210 1.862633 1.701146 4 6 0 0.510848 0.588472 -0.075517 5 6 0 1.564954 -0.386658 0.148279 6 6 0 1.400184 -1.672126 -0.624287 7 1 0 2.243433 -2.353370 -0.487712 8 1 0 0.483911 -2.139051 -0.234048 9 1 0 1.253260 -1.486666 -1.691544 10 6 0 2.070193 -0.566183 1.560370 11 1 0 2.910469 -1.262855 1.602134 12 1 0 2.368027 0.377699 2.020350 13 1 0 1.244441 -0.987937 2.152864 14 1 0 0.297271 0.691102 -1.146349 15 1 0 -0.289422 2.550406 0.355697 16 1 0 -0.449577 -0.021587 0.353941 17 8 0 -1.628067 -0.870461 0.802184 18 6 0 -2.614490 -0.728558 -0.139791 19 1 0 -3.144270 -1.693664 -0.352462 20 6 0 -3.705788 0.296048 0.248845 21 1 0 -3.220460 1.271680 0.402733 22 6 0 -4.834172 0.430569 -0.778514 23 1 0 -4.444674 0.745515 -1.755839 24 1 0 -5.350855 -0.526942 -0.927335 25 1 0 -5.587027 1.167008 -0.471427 26 1 0 -4.117652 0.002738 1.225897 27 1 0 -2.229824 -0.409116 -1.145045 28 17 0 3.473942 0.423585 -0.823829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9247224 0.3725594 0.3593347 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 628.4960892081 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.66D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 -0.003069 0.000953 -0.001851 Ang= -0.42 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12867123. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 503. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1116 463. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 503. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2049 1979. Error on total polarization charges = 0.01096 SCF Done: E(RB3LYP) = -851.193640192 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011024 -0.000000550 -0.000036869 2 1 -0.000021259 -0.000005401 0.000013816 3 1 0.000010370 -0.000002384 0.000005950 4 6 0.000014441 0.000049876 0.000027224 5 6 -0.000000395 -0.000010951 0.000017478 6 6 -0.000018111 0.000000179 -0.000004068 7 1 0.000005998 0.000005242 -0.000024950 8 1 0.000035411 -0.000009961 0.000003996 9 1 0.000007027 0.000005209 0.000009340 10 6 -0.000011571 0.000004571 0.000043407 11 1 0.000000577 -0.000012358 0.000009375 12 1 -0.000017676 0.000004371 0.000021172 13 1 0.000021162 -0.000023679 -0.000053534 14 1 0.000017263 0.000012355 0.000011736 15 1 0.000001495 0.000006992 0.000008961 16 1 -0.000018954 0.000009836 -0.000014575 17 8 -0.000209530 -0.000000481 0.000150841 18 6 0.000021662 0.000107937 -0.000087303 19 1 0.000019806 -0.000019692 -0.000014055 20 6 0.000122180 -0.000058794 0.000024627 21 1 0.000073912 -0.000048865 0.000004801 22 6 -0.000004702 0.000000262 -0.000001408 23 1 0.000009060 -0.000000346 -0.000008988 24 1 0.000001156 0.000001256 -0.000007214 25 1 -0.000000241 0.000002885 -0.000012513 26 1 -0.000011115 -0.000009472 -0.000025257 27 1 -0.000022327 -0.000006198 -0.000031462 28 17 -0.000036665 -0.000001840 -0.000030529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209530 RMS 0.000040290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372522 RMS 0.000052616 Search for a saddle point. Step number 24 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 15 16 17 18 19 20 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02216 0.00116 0.00201 0.00282 0.00310 Eigenvalues --- 0.00339 0.00410 0.00504 0.00837 0.01628 Eigenvalues --- 0.02429 0.02776 0.03315 0.03948 0.04283 Eigenvalues --- 0.04376 0.04391 0.04672 0.04674 0.04693 Eigenvalues --- 0.04728 0.04788 0.04988 0.05200 0.05312 Eigenvalues --- 0.05404 0.05879 0.06119 0.06424 0.06821 Eigenvalues --- 0.06954 0.08381 0.09985 0.10319 0.10928 Eigenvalues --- 0.12181 0.12306 0.12543 0.12800 0.13130 Eigenvalues --- 0.13217 0.14062 0.14282 0.14457 0.14847 Eigenvalues --- 0.15274 0.15619 0.15974 0.17213 0.17519 Eigenvalues --- 0.18597 0.19133 0.21048 0.23591 0.25406 Eigenvalues --- 0.26495 0.27088 0.29582 0.29846 0.30248 Eigenvalues --- 0.31340 0.31993 0.32949 0.33113 0.33159 Eigenvalues --- 0.33196 0.33246 0.33358 0.33511 0.33573 Eigenvalues --- 0.34307 0.34452 0.34533 0.34749 0.35058 Eigenvalues --- 0.35379 0.37857 0.41912 Eigenvectors required to have negative eigenvalues: R17 R10 R7 R5 D13 1 -0.62499 0.59342 0.26306 -0.12294 0.11522 D11 A50 D35 D34 D36 1 -0.11471 0.11385 -0.08421 -0.08363 -0.08214 RFO step: Lambda0=9.524803030D-09 Lambda=-4.18554357D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05910193 RMS(Int)= 0.00111813 Iteration 2 RMS(Cart)= 0.00193033 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07484 0.00001 0.00000 0.00014 0.00014 2.07498 R2 2.07132 0.00001 0.00000 0.00013 0.00013 2.07145 R3 2.88255 0.00001 0.00000 0.00011 0.00011 2.88266 R4 2.07161 -0.00001 0.00000 -0.00017 -0.00017 2.07144 R5 2.74635 -0.00004 0.00000 -0.00049 -0.00049 2.74587 R6 2.07253 -0.00002 0.00000 -0.00019 -0.00019 2.07234 R7 2.29819 -0.00002 0.00000 0.00166 0.00166 2.29985 R8 2.85119 -0.00003 0.00000 0.00001 0.00001 2.85120 R9 2.85436 0.00001 0.00000 -0.00019 -0.00019 2.85417 R10 4.32814 -0.00003 0.00000 0.00165 0.00165 4.32979 R11 2.06475 0.00000 0.00000 0.00010 0.00010 2.06485 R12 2.07858 -0.00000 0.00000 0.00014 0.00014 2.07872 R13 2.06579 -0.00001 0.00000 -0.00004 -0.00004 2.06575 R14 2.06418 -0.00001 0.00000 -0.00006 -0.00006 2.06412 R15 2.06249 -0.00000 0.00000 0.00004 0.00004 2.06252 R16 2.07938 0.00007 0.00000 0.00025 0.00025 2.07963 R17 2.87235 -0.00003 0.00000 -0.00704 -0.00704 2.86531 R18 2.59140 -0.00007 0.00000 -0.00026 -0.00026 2.59114 R19 2.11896 -0.00001 0.00000 -0.00017 -0.00017 2.11878 R20 2.92254 0.00008 0.00000 0.00035 0.00035 2.92288 R21 2.12167 0.00000 0.00000 0.00010 0.00010 2.12177 R22 2.07963 0.00005 0.00000 -0.00005 -0.00005 2.07958 R23 2.89493 0.00003 0.00000 0.00028 0.00028 2.89521 R24 2.07895 0.00000 0.00000 0.00023 0.00023 2.07918 R25 2.07532 -0.00000 0.00000 -0.00005 -0.00005 2.07527 R26 2.07520 0.00001 0.00000 0.00007 0.00007 2.07527 R27 2.07305 -0.00000 0.00000 -0.00004 -0.00004 2.07302 A1 1.88154 0.00000 0.00000 0.00011 0.00011 1.88165 A2 1.95023 -0.00000 0.00000 -0.00009 -0.00009 1.95014 A3 1.88223 -0.00001 0.00000 -0.00033 -0.00033 1.88189 A4 1.95815 0.00001 0.00000 -0.00036 -0.00036 1.95779 A5 1.86726 -0.00000 0.00000 0.00009 0.00009 1.86734 A6 1.92087 0.00000 0.00000 0.00058 0.00058 1.92145 A7 2.08411 -0.00007 0.00000 -0.00097 -0.00097 2.08315 A8 1.94427 -0.00001 0.00000 0.00155 0.00155 1.94582 A9 1.90815 0.00004 0.00000 0.00171 0.00170 1.90985 A10 1.93306 0.00007 0.00000 0.00035 0.00035 1.93341 A11 1.75365 -0.00001 0.00000 -0.00330 -0.00330 1.75036 A12 1.81104 -0.00002 0.00000 0.00043 0.00043 1.81147 A13 1.99720 0.00007 0.00000 -0.00001 -0.00001 1.99719 A14 2.05593 -0.00009 0.00000 -0.00101 -0.00101 2.05491 A15 1.87740 -0.00000 0.00000 -0.00043 -0.00043 1.87696 A16 1.99760 0.00001 0.00000 0.00110 0.00110 1.99870 A17 1.74680 -0.00001 0.00000 0.00028 0.00028 1.74708 A18 1.73153 0.00003 0.00000 0.00016 0.00016 1.73169 A19 1.96376 0.00001 0.00000 0.00027 0.00027 1.96402 A20 1.84521 -0.00005 0.00000 -0.00084 -0.00084 1.84437 A21 1.94985 0.00000 0.00000 -0.00028 -0.00028 1.94957 A22 1.91121 -0.00000 0.00000 0.00093 0.00093 1.91214 A23 1.90873 0.00000 0.00000 -0.00015 -0.00015 1.90858 A24 1.88224 0.00003 0.00000 0.00009 0.00009 1.88233 A25 1.94858 0.00002 0.00000 0.00030 0.00030 1.94888 A26 1.96329 -0.00003 0.00000 -0.00047 -0.00047 1.96282 A27 1.87332 0.00001 0.00000 -0.00036 -0.00036 1.87295 A28 1.90238 -0.00000 0.00000 0.00015 0.00015 1.90253 A29 1.88834 0.00000 0.00000 0.00031 0.00031 1.88865 A30 1.88528 0.00000 0.00000 0.00009 0.00009 1.88537 A31 1.87272 0.00037 0.00000 0.00984 0.00984 1.88256 A32 1.96176 0.00007 0.00000 0.00072 0.00072 1.96248 A33 1.98616 -0.00018 0.00000 -0.00043 -0.00043 1.98574 A34 1.98016 0.00006 0.00000 -0.00025 -0.00025 1.97991 A35 1.85928 0.00002 0.00000 -0.00069 -0.00069 1.85858 A36 1.81001 -0.00001 0.00000 0.00023 0.00023 1.81025 A37 1.85278 0.00005 0.00000 0.00043 0.00043 1.85321 A38 1.88735 0.00005 0.00000 0.00015 0.00015 1.88750 A39 1.99260 -0.00010 0.00000 -0.00149 -0.00149 1.99111 A40 1.88675 0.00003 0.00000 0.00084 0.00084 1.88758 A41 1.91853 0.00003 0.00000 0.00067 0.00067 1.91920 A42 1.85175 -0.00003 0.00000 0.00013 0.00013 1.85189 A43 1.92118 0.00002 0.00000 -0.00018 -0.00018 1.92100 A44 1.93987 -0.00001 0.00000 -0.00020 -0.00020 1.93967 A45 1.94001 0.00000 0.00000 -0.00005 -0.00005 1.93995 A46 1.95704 0.00002 0.00000 0.00046 0.00046 1.95750 A47 1.87164 -0.00001 0.00000 -0.00021 -0.00021 1.87142 A48 1.87548 -0.00000 0.00000 0.00012 0.00012 1.87561 A49 1.87589 -0.00001 0.00000 -0.00013 -0.00013 1.87575 A50 3.07095 -0.00012 0.00000 -0.00915 -0.00915 3.06180 A51 3.18715 -0.00010 0.00000 -0.00399 -0.00399 3.18317 D1 1.07639 0.00003 0.00000 -0.02003 -0.02003 1.05636 D2 -1.21236 -0.00001 0.00000 -0.02127 -0.02127 -1.23363 D3 3.07946 0.00000 0.00000 -0.02366 -0.02366 3.05580 D4 -1.03915 0.00002 0.00000 -0.01985 -0.01985 -1.05900 D5 2.95529 -0.00001 0.00000 -0.02109 -0.02109 2.93420 D6 0.96393 -0.00001 0.00000 -0.02349 -0.02348 0.94044 D7 -3.11612 0.00002 0.00000 -0.02011 -0.02011 -3.13624 D8 0.87832 -0.00001 0.00000 -0.02136 -0.02136 0.85696 D9 -1.11304 -0.00001 0.00000 -0.02375 -0.02375 -1.13679 D10 -3.10197 -0.00004 0.00000 -0.00383 -0.00383 -3.10580 D11 0.75712 -0.00003 0.00000 -0.00440 -0.00440 0.75272 D12 -1.17836 -0.00002 0.00000 -0.00376 -0.00376 -1.18212 D13 -0.80830 -0.00004 0.00000 -0.00206 -0.00206 -0.81036 D14 3.05079 -0.00003 0.00000 -0.00263 -0.00263 3.04816 D15 1.11531 -0.00002 0.00000 -0.00199 -0.00199 1.11332 D16 1.09759 -0.00005 0.00000 -0.00300 -0.00300 1.09459 D17 -1.32651 -0.00004 0.00000 -0.00357 -0.00357 -1.33008 D18 3.02120 -0.00003 0.00000 -0.00293 -0.00293 3.01827 D19 1.73671 -0.00010 0.00000 -0.06620 -0.06619 1.67053 D20 -2.33022 -0.00020 0.00000 -0.07004 -0.07005 -2.40026 D21 -0.34542 -0.00015 0.00000 -0.07181 -0.07182 -0.41724 D22 3.07147 0.00004 0.00000 0.01215 0.01215 3.08362 D23 -1.12634 0.00001 0.00000 0.01290 0.01290 -1.11345 D24 0.91660 0.00003 0.00000 0.01237 0.01237 0.92897 D25 -0.76326 -0.00001 0.00000 0.01184 0.01184 -0.75142 D26 1.32211 -0.00003 0.00000 0.01258 0.01258 1.33469 D27 -2.91813 -0.00002 0.00000 0.01205 0.01205 -2.90608 D28 1.06999 0.00002 0.00000 0.01250 0.01250 1.08249 D29 -3.12782 -0.00001 0.00000 0.01324 0.01324 -3.11458 D30 -1.08488 0.00001 0.00000 0.01272 0.01272 -1.07217 D31 -3.06423 0.00002 0.00000 0.00062 0.00062 -3.06360 D32 -0.91901 0.00001 0.00000 0.00069 0.00069 -0.91832 D33 1.15234 -0.00000 0.00000 0.00030 0.00030 1.15264 D34 0.79502 -0.00000 0.00000 0.00049 0.00049 0.79552 D35 2.94024 -0.00001 0.00000 0.00057 0.00057 2.94080 D36 -1.27160 -0.00002 0.00000 0.00018 0.00018 -1.27142 D37 -1.04771 -0.00000 0.00000 -0.00023 -0.00023 -1.04794 D38 1.09751 -0.00001 0.00000 -0.00016 -0.00016 1.09735 D39 -3.11433 -0.00002 0.00000 -0.00055 -0.00055 -3.11488 D40 2.44619 0.00002 0.00000 -0.01649 -0.01649 2.42970 D41 -1.72158 -0.00003 0.00000 -0.01718 -0.01718 -1.73875 D42 0.39943 -0.00006 0.00000 -0.01713 -0.01713 0.38230 D43 1.03064 -0.00002 0.00000 -0.01238 -0.01238 1.01825 D44 -3.11128 -0.00001 0.00000 -0.01242 -0.01242 -3.12370 D45 -0.96706 -0.00003 0.00000 -0.01304 -0.01304 -0.98009 D46 -3.08093 -0.00003 0.00000 -0.01226 -0.01226 -3.09318 D47 -0.93966 -0.00002 0.00000 -0.01229 -0.01229 -0.95195 D48 1.20457 -0.00004 0.00000 -0.01291 -0.01291 1.19166 D49 -1.15971 -0.00001 0.00000 -0.01210 -0.01210 -1.17181 D50 0.98155 -0.00000 0.00000 -0.01214 -0.01214 0.96942 D51 3.12578 -0.00003 0.00000 -0.01275 -0.01275 3.11303 D52 -1.03884 -0.00001 0.00000 -0.00461 -0.00461 -1.04346 D53 1.04444 -0.00002 0.00000 -0.00505 -0.00505 1.03939 D54 -3.13849 -0.00001 0.00000 -0.00494 -0.00494 3.13975 D55 1.08534 0.00001 0.00000 -0.00497 -0.00497 1.08037 D56 -3.11456 0.00000 0.00000 -0.00540 -0.00540 -3.11996 D57 -1.01431 0.00000 0.00000 -0.00530 -0.00530 -1.01961 D58 3.11895 0.00000 0.00000 -0.00451 -0.00451 3.11444 D59 -1.08095 -0.00000 0.00000 -0.00495 -0.00495 -1.08590 D60 1.01931 0.00000 0.00000 -0.00485 -0.00485 1.01446 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.213419 0.001800 NO RMS Displacement 0.059501 0.001200 NO Predicted change in Energy=-2.140270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256111 -0.008904 -0.175448 2 1 0 -0.199224 -0.088343 0.918228 3 1 0 0.760303 -0.112981 -0.572495 4 6 0 -0.914578 1.295475 -0.613598 5 6 0 -0.308297 2.561120 -0.236876 6 6 0 -1.076604 3.779370 -0.686352 7 1 0 -0.625085 4.711300 -0.337685 8 1 0 -1.061134 3.751512 -1.785902 9 1 0 -2.120662 3.740175 -0.364835 10 6 0 1.191925 2.685916 -0.359151 11 1 0 1.549119 3.645208 0.021978 12 1 0 1.720549 1.880531 0.153835 13 1 0 1.439196 2.627646 -1.429918 14 1 0 -1.988614 1.297453 -0.392116 15 1 0 -0.833331 -0.864603 -0.544453 16 1 0 -0.868331 1.384790 -1.826462 17 8 0 -0.879420 1.611434 -3.325646 18 6 0 -2.082423 1.165609 -3.809521 19 1 0 -2.508307 1.847049 -4.591428 20 6 0 -2.015698 -0.243305 -4.444233 21 1 0 -1.647172 -0.945724 -3.681457 22 6 0 -3.350926 -0.738204 -5.009484 23 1 0 -4.118483 -0.788399 -4.225682 24 1 0 -3.726133 -0.062024 -5.789237 25 1 0 -3.267315 -1.738092 -5.452911 26 1 0 -1.253190 -0.226217 -5.237230 27 1 0 -2.888279 1.119346 -3.029060 28 17 0 -0.510376 2.774414 2.035432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098032 0.000000 3 H 1.096163 1.773007 0.000000 4 C 1.525438 2.184760 2.188759 0.000000 5 C 2.571288 2.892373 2.899201 1.453049 0.000000 6 C 3.909636 4.278280 4.305529 2.490236 1.508793 7 H 4.737382 4.979483 5.024751 3.439155 2.175727 8 H 4.169215 4.774903 4.441204 2.725416 2.093628 9 H 4.191422 4.471659 4.815589 2.737349 2.165920 10 C 3.064737 3.356115 2.840007 2.536814 1.510362 11 H 4.080486 4.218930 3.885823 3.463380 2.166159 12 H 2.754192 2.854170 2.328888 2.806267 2.175333 13 H 3.376264 3.946493 2.950781 2.825121 2.116957 14 H 2.180615 2.615215 3.094899 1.096636 2.108179 15 H 1.096161 1.773163 1.762211 2.162712 3.479346 16 H 2.245673 3.186088 2.543266 1.217028 2.055280 17 O 3.596909 4.621945 3.638975 2.730617 3.281552 18 C 4.233365 5.241226 4.493797 3.405092 4.225963 19 H 5.293188 6.279644 5.538714 4.320572 4.930727 20 C 4.623161 5.663885 4.765871 4.272480 5.336841 21 H 3.886487 4.897833 4.019333 3.869293 5.094672 22 C 5.785989 6.744874 6.081117 5.421758 6.551406 23 H 5.650657 6.504651 6.132251 5.258772 6.453477 24 H 6.599886 7.578250 6.880777 6.044409 7.027887 25 H 6.317361 7.261286 6.533081 6.177123 7.378755 26 H 5.163625 6.246561 5.082000 4.879363 5.802208 27 H 4.042816 4.926522 4.567876 3.124256 4.065872 28 Cl 3.563636 3.088744 4.093038 3.060719 2.291226 6 7 8 9 10 6 C 0.000000 7 H 1.092672 0.000000 8 H 1.100011 1.791274 0.000000 9 H 1.093145 1.783415 1.772613 0.000000 10 C 2.539473 2.721060 2.871827 3.476309 0.000000 11 H 2.722894 2.448076 3.176972 3.691332 1.092286 12 H 3.483614 3.709022 3.873101 4.299093 1.091441 13 H 2.865067 3.129832 2.764317 3.878752 1.100491 14 H 2.660497 3.676482 2.970735 2.446441 3.470554 15 H 4.652505 5.583620 4.785563 4.784712 4.091722 16 H 2.660308 3.652574 2.374909 3.041797 2.844396 17 O 3.421213 4.312976 2.642682 3.852093 3.774265 18 C 4.194949 5.171982 3.438744 4.300664 4.993770 19 H 4.586203 5.463039 3.686770 4.647396 5.683977 20 C 5.584397 6.583742 4.892493 5.702686 5.962976 21 H 5.623408 6.650368 5.099078 5.760367 5.682165 22 C 6.653607 7.678086 5.982657 6.568272 7.347632 23 H 6.530267 7.587294 5.992554 6.277373 7.431107 24 H 6.914893 7.881658 6.137750 6.816039 7.824596 25 H 7.613257 8.645321 6.960600 7.564043 8.087216 26 H 6.065180 6.984206 5.269809 6.342319 6.185044 27 H 3.980726 5.026697 3.436889 3.815243 5.121584 28 Cl 2.956122 3.065350 3.982543 3.047458 2.939335 11 12 13 14 15 11 H 0.000000 12 H 1.777881 0.000000 13 H 1.776378 1.773588 0.000000 14 H 4.266026 3.794197 3.820514 0.000000 15 H 5.131794 3.813879 4.259605 2.456089 0.000000 16 H 3.790816 3.296913 2.650777 1.822090 2.589313 17 O 4.608755 4.351901 3.162666 3.151903 3.723965 18 C 5.832400 5.539124 4.494648 3.421234 4.042605 19 H 6.401531 6.356247 5.117350 4.266892 5.151370 20 C 6.911983 6.293843 5.409691 4.335243 4.122171 21 H 6.708827 5.834272 5.231068 3.996022 3.241869 22 C 8.278910 7.696590 6.862035 5.226843 5.127452 23 H 8.355907 7.771592 7.097426 4.856269 4.934519 24 H 8.679981 8.292163 7.274518 5.830615 6.043194 25 H 9.063794 8.331196 7.575975 6.038316 5.547992 26 H 7.106345 6.507311 5.467093 5.132013 4.754574 27 H 5.948052 5.652568 4.853789 2.791881 3.785781 28 Cl 3.008953 3.052288 3.978822 3.203059 4.472421 16 17 18 19 20 16 H 0.000000 17 O 1.516259 0.000000 18 C 2.335504 1.371171 0.000000 19 H 3.247806 2.076293 1.121213 0.000000 20 C 3.289357 2.445899 1.546723 2.152652 0.000000 21 H 3.078781 2.693529 2.159530 3.060912 1.100468 22 C 4.560922 3.803216 2.583316 2.751057 1.532079 23 H 4.587209 4.130470 2.852521 3.109987 2.183253 24 H 5.095477 4.119892 2.850990 2.561719 2.183457 25 H 5.353377 4.631050 3.540647 3.764503 2.195077 26 H 3.791675 2.677839 2.159436 2.508150 1.100252 27 H 2.365776 2.089408 1.122793 1.764915 2.149635 28 Cl 4.119881 5.498170 6.262832 6.983339 7.304703 21 22 23 24 25 21 H 0.000000 22 C 2.170138 0.000000 23 H 2.535411 1.098184 0.000000 24 H 3.089618 1.098186 1.768124 0.000000 25 H 2.527995 1.096993 1.769886 1.769981 0.000000 26 H 1.758789 2.171290 3.090175 2.539118 2.527644 27 H 2.496093 2.754381 2.566085 3.117083 3.766122 28 Cl 6.914807 8.368874 8.056899 8.922551 9.167263 26 27 28 26 H 0.000000 27 H 3.059424 0.000000 28 Cl 7.902353 5.834617 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.573212 1.950369 0.557169 2 1 0 1.479355 2.504465 0.278675 3 1 0 0.548453 1.875969 1.650524 4 6 0 0.519191 0.581763 -0.114367 5 6 0 1.572551 -0.383547 0.150133 6 6 0 1.435104 -1.680643 -0.608224 7 1 0 2.272412 -2.359954 -0.431073 8 1 0 0.504473 -2.140516 -0.244262 9 1 0 1.327183 -1.511179 -1.682748 10 6 0 2.041714 -0.538666 1.577374 11 1 0 2.884998 -1.228894 1.651838 12 1 0 2.321212 0.414195 2.030343 13 1 0 1.202983 -0.956879 2.154183 14 1 0 0.333905 0.669939 -1.191634 15 1 0 -0.293059 2.551391 0.257307 16 1 0 -0.447296 -0.033022 0.296849 17 8 0 -1.617244 -0.897754 0.724051 18 6 0 -2.626515 -0.719747 -0.186880 19 1 0 -3.148043 -1.679248 -0.440817 20 6 0 -3.723073 0.265196 0.281948 21 1 0 -3.246239 1.234673 0.491174 22 6 0 -4.867007 0.450399 -0.720240 23 1 0 -4.495005 0.835631 -1.679000 24 1 0 -5.371344 -0.503066 -0.926547 25 1 0 -5.626749 1.152758 -0.355715 26 1 0 -4.118326 -0.094416 1.243723 27 1 0 -2.268964 -0.339793 -1.181092 28 17 0 3.501585 0.425837 -0.784448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9589499 0.3702554 0.3558436 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 628.0834577590 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.64D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000953 0.001328 -0.000982 Ang= -0.22 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12879552. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 2071. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 552 505. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2071. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1443 419. Error on total polarization charges = 0.01106 SCF Done: E(RB3LYP) = -851.193641588 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019303 -0.000004868 0.000071923 2 1 -0.000029067 0.000000884 0.000005598 3 1 -0.000004465 0.000028024 0.000036098 4 6 -0.000014321 -0.000053338 -0.000024741 5 6 0.000002596 0.000011543 -0.000036808 6 6 0.000008019 -0.000005484 -0.000008224 7 1 -0.000021180 -0.000001192 0.000033087 8 1 -0.000049829 -0.000016389 0.000004104 9 1 -0.000027153 -0.000014041 -0.000035981 10 6 -0.000000962 -0.000010140 -0.000041771 11 1 -0.000007596 0.000008446 0.000006765 12 1 0.000001154 0.000003951 -0.000004007 13 1 -0.000038505 0.000032280 0.000084789 14 1 -0.000013809 -0.000004290 0.000037285 15 1 -0.000002396 -0.000018226 -0.000055475 16 1 -0.000000044 -0.000058695 0.000046189 17 8 0.000238977 0.000010781 -0.000176133 18 6 -0.000029912 -0.000091073 0.000088151 19 1 -0.000001837 0.000018873 0.000003280 20 6 -0.000146896 0.000062807 -0.000065142 21 1 -0.000029550 0.000095168 0.000013962 22 6 0.000031528 -0.000004114 -0.000019926 23 1 0.000005828 -0.000004611 -0.000010584 24 1 0.000020424 -0.000002436 -0.000004998 25 1 0.000024412 -0.000005210 -0.000001170 26 1 0.000051717 0.000009214 0.000031671 27 1 0.000038705 0.000005226 0.000008810 28 17 0.000013465 0.000006910 0.000013248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238977 RMS 0.000048387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365528 RMS 0.000058127 Search for a saddle point. Step number 25 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 15 16 17 18 19 20 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02213 0.00166 0.00220 0.00299 0.00357 Eigenvalues --- 0.00384 0.00412 0.00554 0.00839 0.01645 Eigenvalues --- 0.02432 0.02775 0.03320 0.03947 0.04284 Eigenvalues --- 0.04374 0.04394 0.04673 0.04675 0.04693 Eigenvalues --- 0.04731 0.04786 0.04986 0.05211 0.05315 Eigenvalues --- 0.05404 0.05876 0.06123 0.06430 0.06826 Eigenvalues --- 0.06916 0.08349 0.09959 0.10322 0.10930 Eigenvalues --- 0.12181 0.12306 0.12543 0.12800 0.13130 Eigenvalues --- 0.13219 0.14056 0.14282 0.14457 0.14844 Eigenvalues --- 0.15282 0.15620 0.15975 0.17216 0.17519 Eigenvalues --- 0.18597 0.19135 0.21072 0.23595 0.25411 Eigenvalues --- 0.26495 0.27092 0.29582 0.29848 0.30245 Eigenvalues --- 0.31340 0.31994 0.32950 0.33113 0.33159 Eigenvalues --- 0.33196 0.33246 0.33358 0.33512 0.33573 Eigenvalues --- 0.34307 0.34452 0.34532 0.34749 0.35057 Eigenvalues --- 0.35379 0.37859 0.41918 Eigenvectors required to have negative eigenvalues: R17 R10 R7 R5 D13 1 0.62160 -0.59621 -0.26321 0.12306 -0.11591 D11 A50 D35 D34 D36 1 0.11468 -0.11014 0.08569 0.08525 0.08337 RFO step: Lambda0=1.184752548D-07 Lambda=-2.62900460D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03134506 RMS(Int)= 0.00031239 Iteration 2 RMS(Cart)= 0.00051370 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07498 0.00000 0.00000 -0.00006 -0.00006 2.07492 R2 2.07145 -0.00001 0.00000 -0.00010 -0.00010 2.07135 R3 2.88266 -0.00001 0.00000 -0.00014 -0.00014 2.88252 R4 2.07144 0.00003 0.00000 0.00013 0.00013 2.07157 R5 2.74587 -0.00001 0.00000 0.00002 0.00002 2.74588 R6 2.07234 0.00002 0.00000 0.00010 0.00010 2.07244 R7 2.29985 0.00002 0.00000 -0.00042 -0.00042 2.29943 R8 2.85120 0.00001 0.00000 -0.00008 -0.00008 2.85112 R9 2.85417 -0.00002 0.00000 0.00002 0.00002 2.85419 R10 4.32979 0.00001 0.00000 0.00084 0.00084 4.33063 R11 2.06485 0.00000 0.00000 -0.00005 -0.00005 2.06480 R12 2.07872 -0.00000 0.00000 -0.00007 -0.00007 2.07865 R13 2.06575 0.00001 0.00000 0.00002 0.00002 2.06577 R14 2.06412 0.00001 0.00000 0.00002 0.00002 2.06414 R15 2.06252 -0.00001 0.00000 -0.00005 -0.00005 2.06247 R16 2.07963 -0.00008 0.00000 -0.00014 -0.00014 2.07949 R17 2.86531 0.00007 0.00000 0.00319 0.00319 2.86851 R18 2.59114 0.00006 0.00000 0.00024 0.00024 2.59138 R19 2.11878 0.00001 0.00000 0.00003 0.00003 2.11882 R20 2.92288 -0.00013 0.00000 -0.00027 -0.00027 2.92261 R21 2.12177 -0.00001 0.00000 -0.00013 -0.00013 2.12164 R22 2.07958 -0.00006 0.00000 0.00002 0.00002 2.07961 R23 2.89521 -0.00002 0.00000 -0.00016 -0.00016 2.89505 R24 2.07918 0.00000 0.00000 -0.00011 -0.00011 2.07906 R25 2.07527 0.00000 0.00000 0.00002 0.00002 2.07529 R26 2.07527 -0.00001 0.00000 -0.00003 -0.00003 2.07524 R27 2.07302 0.00000 0.00000 0.00002 0.00002 2.07303 A1 1.88165 0.00001 0.00000 -0.00010 -0.00010 1.88155 A2 1.95014 -0.00001 0.00000 -0.00005 -0.00005 1.95009 A3 1.88189 0.00002 0.00000 0.00028 0.00028 1.88217 A4 1.95779 -0.00001 0.00000 0.00025 0.00025 1.95804 A5 1.86734 0.00001 0.00000 -0.00003 -0.00003 1.86731 A6 1.92145 -0.00001 0.00000 -0.00034 -0.00034 1.92111 A7 2.08315 0.00014 0.00000 0.00088 0.00088 2.08403 A8 1.94582 -0.00004 0.00000 -0.00097 -0.00097 1.94485 A9 1.90985 0.00005 0.00000 -0.00040 -0.00040 1.90945 A10 1.93341 -0.00007 0.00000 -0.00024 -0.00024 1.93316 A11 1.75036 -0.00013 0.00000 0.00119 0.00119 1.75155 A12 1.81147 0.00004 0.00000 -0.00041 -0.00041 1.81106 A13 1.99719 -0.00014 0.00000 -0.00005 -0.00005 1.99714 A14 2.05491 0.00010 0.00000 0.00079 0.00079 2.05570 A15 1.87696 0.00002 0.00000 0.00012 0.00012 1.87709 A16 1.99870 0.00003 0.00000 -0.00049 -0.00049 1.99821 A17 1.74708 0.00003 0.00000 -0.00026 -0.00026 1.74682 A18 1.73169 -0.00004 0.00000 -0.00029 -0.00029 1.73141 A19 1.96402 0.00000 0.00000 -0.00006 -0.00006 1.96396 A20 1.84437 0.00002 0.00000 0.00016 0.00016 1.84452 A21 1.94957 0.00000 0.00000 0.00017 0.00017 1.94974 A22 1.91214 0.00002 0.00000 -0.00029 -0.00029 1.91185 A23 1.90858 -0.00000 0.00000 0.00014 0.00014 1.90872 A24 1.88233 -0.00004 0.00000 -0.00013 -0.00013 1.88220 A25 1.94888 -0.00000 0.00000 -0.00013 -0.00013 1.94875 A26 1.96282 0.00003 0.00000 0.00032 0.00032 1.96314 A27 1.87295 -0.00003 0.00000 0.00009 0.00009 1.87304 A28 1.90253 -0.00000 0.00000 -0.00014 -0.00014 1.90239 A29 1.88865 -0.00000 0.00000 -0.00017 -0.00017 1.88848 A30 1.88537 0.00001 0.00000 0.00001 0.00001 1.88539 A31 1.88256 -0.00037 0.00000 -0.00487 -0.00487 1.87769 A32 1.96248 -0.00005 0.00000 -0.00042 -0.00042 1.96206 A33 1.98574 0.00011 0.00000 -0.00000 -0.00000 1.98574 A34 1.97991 -0.00005 0.00000 0.00012 0.00012 1.98003 A35 1.85858 -0.00000 0.00000 0.00052 0.00052 1.85911 A36 1.81025 0.00001 0.00000 -0.00005 -0.00005 1.81019 A37 1.85321 -0.00003 0.00000 -0.00013 -0.00013 1.85308 A38 1.88750 -0.00010 0.00000 -0.00046 -0.00046 1.88703 A39 1.99111 0.00013 0.00000 0.00089 0.00089 1.99200 A40 1.88758 -0.00004 0.00000 -0.00039 -0.00039 1.88719 A41 1.91920 -0.00000 0.00000 -0.00017 -0.00017 1.91903 A42 1.85189 0.00002 0.00000 -0.00015 -0.00015 1.85173 A43 1.92100 -0.00001 0.00000 0.00020 0.00020 1.92120 A44 1.93967 0.00001 0.00000 0.00010 0.00010 1.93978 A45 1.93995 0.00000 0.00000 0.00003 0.00003 1.93999 A46 1.95750 -0.00002 0.00000 -0.00021 -0.00021 1.95729 A47 1.87142 0.00000 0.00000 0.00009 0.00009 1.87151 A48 1.87561 0.00000 0.00000 -0.00007 -0.00007 1.87554 A49 1.87575 0.00001 0.00000 0.00007 0.00007 1.87582 A50 3.06180 -0.00008 0.00000 0.00340 0.00341 3.06521 A51 3.18317 0.00007 0.00000 0.00218 0.00218 3.18534 D1 1.05636 0.00002 0.00000 0.01579 0.01579 1.07215 D2 -1.23363 0.00004 0.00000 0.01633 0.01633 -1.21731 D3 3.05580 -0.00002 0.00000 0.01761 0.01761 3.07341 D4 -1.05900 0.00003 0.00000 0.01578 0.01578 -1.04322 D5 2.93420 0.00005 0.00000 0.01631 0.01631 2.95051 D6 0.94044 -0.00001 0.00000 0.01760 0.01760 0.95804 D7 -3.13624 0.00004 0.00000 0.01588 0.01588 -3.12036 D8 0.85696 0.00005 0.00000 0.01641 0.01641 0.87337 D9 -1.13679 -0.00000 0.00000 0.01770 0.01770 -1.11910 D10 -3.10580 0.00005 0.00000 0.00211 0.00212 -3.10368 D11 0.75272 0.00005 0.00000 0.00200 0.00200 0.75473 D12 -1.18212 0.00003 0.00000 0.00185 0.00185 -1.18026 D13 -0.81036 0.00005 0.00000 0.00125 0.00125 -0.80910 D14 3.04816 0.00005 0.00000 0.00114 0.00114 3.04931 D15 1.11332 0.00003 0.00000 0.00099 0.00099 1.11432 D16 1.09459 0.00001 0.00000 0.00127 0.00127 1.09586 D17 -1.33008 0.00001 0.00000 0.00116 0.00116 -1.32892 D18 3.01827 -0.00001 0.00000 0.00101 0.00101 3.01928 D19 1.67053 0.00013 0.00000 0.03449 0.03449 1.70501 D20 -2.40026 0.00026 0.00000 0.03683 0.03683 -2.36343 D21 -0.41724 0.00013 0.00000 0.03725 0.03725 -0.37999 D22 3.08362 -0.00003 0.00000 -0.00606 -0.00606 3.07757 D23 -1.11345 0.00000 0.00000 -0.00635 -0.00635 -1.11979 D24 0.92897 -0.00003 0.00000 -0.00633 -0.00633 0.92264 D25 -0.75142 0.00001 0.00000 -0.00542 -0.00542 -0.75685 D26 1.33469 0.00004 0.00000 -0.00571 -0.00571 1.32898 D27 -2.90608 0.00001 0.00000 -0.00569 -0.00569 -2.91177 D28 1.08249 -0.00002 0.00000 -0.00603 -0.00603 1.07646 D29 -3.11458 0.00001 0.00000 -0.00632 -0.00632 -3.12090 D30 -1.07217 -0.00002 0.00000 -0.00630 -0.00630 -1.07847 D31 -3.06360 -0.00004 0.00000 -0.00057 -0.00057 -3.06417 D32 -0.91832 -0.00003 0.00000 -0.00061 -0.00061 -0.91893 D33 1.15264 -0.00002 0.00000 -0.00035 -0.00035 1.15229 D34 0.79552 0.00002 0.00000 -0.00086 -0.00086 0.79466 D35 2.94080 0.00004 0.00000 -0.00089 -0.00089 2.93991 D36 -1.27142 0.00004 0.00000 -0.00063 -0.00063 -1.27206 D37 -1.04794 0.00000 0.00000 -0.00027 -0.00027 -1.04821 D38 1.09735 0.00002 0.00000 -0.00031 -0.00031 1.09704 D39 -3.11488 0.00003 0.00000 -0.00005 -0.00005 -3.11492 D40 2.42970 -0.00002 0.00000 0.00967 0.00967 2.43937 D41 -1.73875 0.00003 0.00000 0.01004 0.01004 -1.72871 D42 0.38230 0.00004 0.00000 0.00996 0.00996 0.39226 D43 1.01825 -0.00001 0.00000 0.00531 0.00531 1.02356 D44 -3.12370 -0.00000 0.00000 0.00534 0.00534 -3.11836 D45 -0.98009 0.00003 0.00000 0.00592 0.00592 -0.97418 D46 -3.09318 0.00000 0.00000 0.00515 0.00515 -3.08803 D47 -0.95195 0.00001 0.00000 0.00519 0.00519 -0.94676 D48 1.19166 0.00005 0.00000 0.00576 0.00576 1.19742 D49 -1.17181 -0.00000 0.00000 0.00525 0.00525 -1.16656 D50 0.96942 0.00000 0.00000 0.00529 0.00529 0.97471 D51 3.11303 0.00004 0.00000 0.00586 0.00586 3.11889 D52 -1.04346 0.00002 0.00000 0.00194 0.00194 -1.04151 D53 1.03939 0.00003 0.00000 0.00214 0.00214 1.04154 D54 3.13975 0.00003 0.00000 0.00211 0.00211 -3.14132 D55 1.08037 -0.00002 0.00000 0.00184 0.00184 1.08221 D56 -3.11996 -0.00002 0.00000 0.00203 0.00203 -3.11793 D57 -1.01961 -0.00002 0.00000 0.00200 0.00200 -1.01760 D58 3.11444 -0.00001 0.00000 0.00167 0.00167 3.11611 D59 -1.08590 0.00000 0.00000 0.00187 0.00187 -1.08403 D60 1.01446 0.00000 0.00000 0.00184 0.00184 1.01630 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.109151 0.001800 NO RMS Displacement 0.031406 0.001200 NO Predicted change in Energy=-1.318403D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230558 -0.014509 -0.178968 2 1 0 -0.199332 -0.100784 0.915194 3 1 0 0.796884 -0.099275 -0.551311 4 6 0 -0.899567 1.281920 -0.624425 5 6 0 -0.313646 2.555283 -0.241509 6 6 0 -1.093798 3.763422 -0.697679 7 1 0 -0.661385 4.700708 -0.339363 8 1 0 -1.062120 3.740148 -1.796949 9 1 0 -2.141714 3.707350 -0.391537 10 6 0 1.185817 2.701055 -0.349129 11 1 0 1.525683 3.665288 0.035391 12 1 0 1.720906 1.903318 0.169022 13 1 0 1.444389 2.646513 -1.417346 14 1 0 -1.975835 1.270274 -0.414091 15 1 0 -0.784458 -0.876734 -0.568174 16 1 0 -0.842386 1.370531 -1.836654 17 8 0 -0.844078 1.590270 -3.338612 18 6 0 -2.058156 1.169386 -3.817497 19 1 0 -2.464421 1.850234 -4.610311 20 6 0 -2.028562 -0.250409 -4.430042 21 1 0 -1.685179 -0.950917 -3.653875 22 6 0 -3.373513 -0.716271 -4.996685 23 1 0 -4.147770 -0.730639 -4.217997 24 1 0 -3.723384 -0.043366 -5.790891 25 1 0 -3.315655 -1.725815 -5.421990 26 1 0 -1.260609 -0.267474 -5.217686 27 1 0 -2.865928 1.156840 -3.037844 28 17 0 -0.540225 2.765204 2.029251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098002 0.000000 3 H 1.096112 1.772875 0.000000 4 C 1.525364 2.184635 2.188834 0.000000 5 C 2.571895 2.899262 2.894121 1.453059 0.000000 6 C 3.909860 4.281766 4.303084 2.490170 1.508750 7 H 4.737574 4.984148 5.021086 3.438910 2.175625 8 H 4.172146 4.780468 4.443948 2.728391 2.093683 9 H 4.189265 4.470154 4.811578 2.734936 2.166010 10 C 3.067468 3.371565 2.834430 2.537432 1.510371 11 H 4.083042 4.234740 3.879085 3.463761 2.166083 12 H 2.758146 2.874111 2.320146 2.807593 2.175545 13 H 3.379358 3.961086 2.951039 2.825768 2.116980 14 H 2.179895 2.608211 3.095556 1.096690 2.108057 15 H 1.096229 1.773373 1.762206 2.162453 3.479528 16 H 2.245126 3.186056 2.549440 1.216807 2.056134 17 O 3.596536 4.622794 3.649159 2.732209 3.287044 18 C 4.240356 5.240889 4.519815 3.398632 4.213278 19 H 5.301340 6.282380 5.559872 4.319610 4.920300 20 C 4.621699 5.651550 4.801098 4.255041 5.325096 21 H 3.881722 4.879227 4.063476 3.844517 5.081219 22 C 5.794915 6.738291 6.126520 5.406462 6.532806 23 H 5.671961 6.506652 6.188118 5.245471 6.427304 24 H 6.610170 7.575871 6.920199 6.035122 7.012484 25 H 6.319468 7.246523 6.578915 6.156345 7.360520 26 H 5.149143 6.226259 5.102609 4.860968 5.798882 27 H 4.060838 4.931416 4.601833 3.115575 4.035997 28 Cl 3.563556 3.093739 4.080736 3.061251 2.291671 6 7 8 9 10 6 C 0.000000 7 H 1.092646 0.000000 8 H 1.099973 1.791039 0.000000 9 H 1.093158 1.783496 1.772507 0.000000 10 C 2.539046 2.722289 2.868643 3.476620 0.000000 11 H 2.721893 2.448633 3.171718 3.692403 1.092295 12 H 3.483348 3.709334 3.870945 4.299836 1.091415 13 H 2.864925 3.133057 2.760927 3.877859 1.100419 14 H 2.659737 3.674403 2.974465 2.442819 3.470936 15 H 4.652259 5.583490 4.785664 4.784054 4.090298 16 H 2.662029 3.655778 2.380113 3.039299 2.845457 17 O 3.429210 4.324777 2.654476 3.853718 3.780387 18 C 4.170405 5.149623 3.418116 4.264439 4.989884 19 H 4.565916 5.442162 3.667864 4.620722 5.675015 20 C 5.560140 6.566307 4.877677 5.655633 5.974715 21 H 5.595875 6.631365 5.083548 5.705324 5.700953 22 C 6.614092 7.641331 5.953194 6.503318 7.352917 23 H 6.474254 7.529821 5.947322 6.193690 7.429119 24 H 6.880928 7.848645 6.111373 6.761847 7.825910 25 H 7.575454 8.612691 6.935135 7.496858 8.099034 26 H 6.058582 6.988557 5.272748 6.314054 6.204837 27 H 3.925696 4.969991 3.386300 3.746002 5.102002 28 Cl 2.956184 3.061240 3.982799 3.051659 2.939392 11 12 13 14 15 11 H 0.000000 12 H 1.777781 0.000000 13 H 1.776219 1.773517 0.000000 14 H 4.266000 3.795611 3.820796 0.000000 15 H 5.131375 3.814315 4.254659 2.460237 0.000000 16 H 3.791861 3.298039 2.652034 1.821659 2.581201 17 O 4.615773 4.356677 3.169226 3.152157 3.710120 18 C 5.823931 5.541868 4.495603 3.405895 4.045617 19 H 6.387323 6.353094 5.109587 4.264191 5.157277 20 C 6.921375 6.312562 5.434141 4.294545 4.105375 21 H 6.725300 5.861964 5.266665 3.938828 3.215331 22 C 8.277800 7.713617 6.879837 5.186524 5.132316 23 H 8.342874 7.786207 7.107815 4.815667 4.965322 24 H 8.674813 8.303640 7.284863 5.804270 6.050502 25 H 9.071139 8.354459 7.603450 5.987547 5.539624 26 H 7.129155 6.528276 5.500083 5.094186 4.713372 27 H 5.918051 5.646261 4.839832 2.772943 3.816702 28 Cl 3.008921 3.052215 3.978920 3.204016 4.479953 16 17 18 19 20 16 H 0.000000 17 O 1.517948 0.000000 18 C 2.332873 1.371298 0.000000 19 H 3.248736 2.076129 1.121231 0.000000 20 C 3.280263 2.445878 1.546579 2.152945 0.000000 21 H 3.066222 2.695268 2.159067 3.060790 1.100481 22 C 4.554904 3.803601 2.583864 2.750033 1.531994 23 H 4.583806 4.132108 2.852540 3.106200 2.183260 24 H 5.092666 4.119811 2.852725 2.562124 2.183392 25 H 5.344068 4.630937 3.540889 3.764512 2.194856 26 H 3.780126 2.675000 2.158976 2.510529 1.100194 27 H 2.362889 2.089546 1.122725 1.764838 2.149359 28 Cl 4.120878 5.503340 6.247817 6.973054 7.282275 21 22 23 24 25 21 H 0.000000 22 C 2.169947 0.000000 23 H 2.535963 1.098197 0.000000 24 H 3.089461 1.098168 1.768175 0.000000 25 H 2.526886 1.097001 1.769857 1.770019 0.000000 26 H 1.758653 2.171318 3.090243 2.538514 2.528184 27 H 2.493251 2.757398 2.568746 3.123298 3.767772 28 Cl 6.886102 8.337384 8.016446 8.898044 9.131991 26 27 28 26 H 0.000000 27 H 3.058991 0.000000 28 Cl 7.888864 5.802688 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.583402 1.950945 0.584384 2 1 0 1.479231 2.509874 0.283224 3 1 0 0.590407 1.870291 1.677503 4 6 0 0.514756 0.586204 -0.093483 5 6 0 1.567905 -0.384951 0.149657 6 6 0 1.415166 -1.675870 -0.616194 7 1 0 2.255098 -2.357073 -0.460138 8 1 0 0.491366 -2.138237 -0.238370 9 1 0 1.286947 -1.497992 -1.687134 10 6 0 2.056642 -0.553001 1.568852 11 1 0 2.897780 -1.247507 1.625917 12 1 0 2.346970 0.394947 2.025240 13 1 0 1.224516 -0.972087 2.154391 14 1 0 0.314526 0.681854 -1.167488 15 1 0 -0.293429 2.550326 0.313042 16 1 0 -0.448873 -0.026151 0.327301 17 8 0 -1.622313 -0.884095 0.764493 18 6 0 -2.619993 -0.724997 -0.162751 19 1 0 -3.145374 -1.687898 -0.395030 20 6 0 -3.714144 0.280853 0.265038 21 1 0 -3.232685 1.253661 0.446420 22 6 0 -4.849619 0.440856 -0.750885 23 1 0 -4.468170 0.790980 -1.719362 24 1 0 -5.359954 -0.515140 -0.928656 25 1 0 -5.606255 1.160822 -0.415379 26 1 0 -4.118349 -0.045023 1.235012 27 1 0 -2.248573 -0.376314 -1.163240 28 17 0 3.487567 0.423717 -0.805700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9406790 0.3714841 0.3576659 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 628.2913525336 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.65D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000510 -0.000715 0.000561 Ang= 0.12 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12805068. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 171. Iteration 1 A*A^-1 deviation from orthogonality is 4.86D-15 for 1458 468. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 164. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1469 374. Error on total polarization charges = 0.01099 SCF Done: E(RB3LYP) = -851.193652758 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001236 0.000000640 0.000001770 2 1 -0.000011928 -0.000004966 -0.000000482 3 1 -0.000000928 0.000003274 0.000010255 4 6 -0.000010059 0.000010471 0.000007270 5 6 -0.000005357 0.000004034 0.000008444 6 6 -0.000011092 -0.000001479 -0.000001623 7 1 -0.000010459 -0.000000740 0.000002776 8 1 0.000004063 0.000022819 0.000005643 9 1 -0.000005154 -0.000002743 -0.000008265 10 6 -0.000006112 0.000001344 0.000010079 11 1 -0.000007703 -0.000001456 0.000012071 12 1 -0.000007699 0.000000832 0.000006464 13 1 0.000010216 0.000004287 0.000001853 14 1 0.000008105 0.000002968 -0.000000721 15 1 0.000000124 0.000008685 -0.000007932 16 1 -0.000010047 -0.000009246 0.000006388 17 8 -0.000015842 -0.000023650 0.000030318 18 6 -0.000006049 0.000019968 -0.000026980 19 1 0.000014674 -0.000002737 -0.000003153 20 6 0.000032060 -0.000011621 0.000010525 21 1 0.000019406 -0.000015815 -0.000007424 22 6 0.000007771 0.000000046 -0.000008899 23 1 0.000008916 -0.000002779 -0.000010907 24 1 0.000012132 -0.000001525 -0.000008619 25 1 0.000012105 -0.000000906 -0.000006872 26 1 0.000007704 0.000009457 -0.000009083 27 1 0.000001340 -0.000011033 -0.000008047 28 17 -0.000028951 0.000001871 -0.000004849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032060 RMS 0.000010764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043959 RMS 0.000011601 Search for a saddle point. Step number 26 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 15 16 17 18 19 20 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02215 0.00135 0.00191 0.00293 0.00353 Eigenvalues --- 0.00409 0.00425 0.00593 0.00856 0.01646 Eigenvalues --- 0.02434 0.02788 0.03312 0.03946 0.04286 Eigenvalues --- 0.04361 0.04391 0.04673 0.04676 0.04693 Eigenvalues --- 0.04736 0.04788 0.04998 0.05243 0.05324 Eigenvalues --- 0.05405 0.05875 0.06165 0.06405 0.06824 Eigenvalues --- 0.07036 0.08172 0.10038 0.10324 0.10930 Eigenvalues --- 0.12184 0.12306 0.12543 0.12800 0.13132 Eigenvalues --- 0.13224 0.14073 0.14281 0.14455 0.14851 Eigenvalues --- 0.15292 0.15625 0.15976 0.17222 0.17521 Eigenvalues --- 0.18595 0.19161 0.21123 0.23593 0.25409 Eigenvalues --- 0.26495 0.27094 0.29585 0.29852 0.30253 Eigenvalues --- 0.31338 0.31995 0.32950 0.33113 0.33159 Eigenvalues --- 0.33196 0.33245 0.33360 0.33511 0.33574 Eigenvalues --- 0.34307 0.34453 0.34533 0.34749 0.35057 Eigenvalues --- 0.35378 0.37861 0.41917 Eigenvectors required to have negative eigenvalues: R17 R10 R7 R5 D13 1 -0.62145 0.59700 0.26365 -0.12315 0.11539 D11 A50 D35 D34 D36 1 -0.11517 0.10871 -0.08512 -0.08480 -0.08298 RFO step: Lambda0=2.700955553D-10 Lambda=-8.42039257D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00397953 RMS(Int)= 0.00000884 Iteration 2 RMS(Cart)= 0.00001068 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07493 R2 2.07135 0.00000 0.00000 -0.00001 -0.00001 2.07134 R3 2.88252 -0.00000 0.00000 -0.00003 -0.00003 2.88249 R4 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 R5 2.74588 0.00002 0.00000 -0.00000 -0.00000 2.74588 R6 2.07244 -0.00001 0.00000 -0.00004 -0.00004 2.07240 R7 2.29943 -0.00002 0.00000 -0.00014 -0.00014 2.29929 R8 2.85112 0.00001 0.00000 0.00003 0.00003 2.85116 R9 2.85419 0.00002 0.00000 0.00004 0.00004 2.85423 R10 4.33063 -0.00001 0.00000 -0.00035 -0.00035 4.33028 R11 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R12 2.07865 -0.00001 0.00000 -0.00002 -0.00002 2.07862 R13 2.06577 -0.00000 0.00000 -0.00001 -0.00001 2.06576 R14 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R15 2.06247 -0.00000 0.00000 -0.00001 -0.00001 2.06246 R16 2.07949 0.00001 0.00000 0.00004 0.00004 2.07953 R17 2.86851 -0.00001 0.00000 -0.00048 -0.00048 2.86803 R18 2.59138 0.00000 0.00000 -0.00003 -0.00003 2.59135 R19 2.11882 -0.00000 0.00000 0.00001 0.00001 2.11883 R20 2.92261 0.00001 0.00000 0.00006 0.00006 2.92268 R21 2.12164 0.00000 0.00000 -0.00000 -0.00000 2.12164 R22 2.07961 0.00001 0.00000 0.00002 0.00002 2.07962 R23 2.89505 0.00001 0.00000 0.00005 0.00005 2.89510 R24 2.07906 0.00000 0.00000 0.00002 0.00002 2.07908 R25 2.07529 0.00000 0.00000 0.00000 0.00000 2.07529 R26 2.07524 0.00000 0.00000 0.00001 0.00001 2.07524 R27 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A1 1.88155 -0.00000 0.00000 -0.00002 -0.00002 1.88153 A2 1.95009 0.00001 0.00000 0.00018 0.00018 1.95027 A3 1.88217 0.00000 0.00000 0.00006 0.00006 1.88223 A4 1.95804 0.00000 0.00000 -0.00001 -0.00001 1.95803 A5 1.86731 0.00000 0.00000 -0.00005 -0.00005 1.86726 A6 1.92111 -0.00001 0.00000 -0.00016 -0.00016 1.92095 A7 2.08403 -0.00002 0.00000 0.00011 0.00011 2.08414 A8 1.94485 0.00001 0.00000 -0.00006 -0.00006 1.94479 A9 1.90945 -0.00002 0.00000 -0.00029 -0.00029 1.90916 A10 1.93316 0.00000 0.00000 -0.00007 -0.00007 1.93310 A11 1.75155 0.00004 0.00000 0.00053 0.00053 1.75208 A12 1.81106 -0.00001 0.00000 -0.00025 -0.00025 1.81081 A13 1.99714 0.00004 0.00000 0.00006 0.00006 1.99720 A14 2.05570 -0.00002 0.00000 0.00007 0.00007 2.05577 A15 1.87709 -0.00001 0.00000 -0.00023 -0.00023 1.87686 A16 1.99821 -0.00001 0.00000 -0.00001 -0.00001 1.99820 A17 1.74682 -0.00001 0.00000 -0.00011 -0.00011 1.74671 A18 1.73141 0.00002 0.00000 0.00017 0.00017 1.73157 A19 1.96396 -0.00001 0.00000 -0.00003 -0.00003 1.96393 A20 1.84452 0.00002 0.00000 0.00024 0.00024 1.84476 A21 1.94974 -0.00000 0.00000 -0.00004 -0.00004 1.94970 A22 1.91185 -0.00001 0.00000 -0.00005 -0.00005 1.91179 A23 1.90872 0.00000 0.00000 0.00001 0.00001 1.90874 A24 1.88220 -0.00000 0.00000 -0.00013 -0.00013 1.88207 A25 1.94875 0.00000 0.00000 0.00000 0.00000 1.94875 A26 1.96314 -0.00000 0.00000 -0.00004 -0.00004 1.96310 A27 1.87304 0.00002 0.00000 0.00017 0.00017 1.87321 A28 1.90239 -0.00000 0.00000 -0.00005 -0.00005 1.90234 A29 1.88848 -0.00001 0.00000 -0.00004 -0.00004 1.88844 A30 1.88539 -0.00001 0.00000 -0.00004 -0.00004 1.88535 A31 1.87769 0.00004 0.00000 0.00023 0.00023 1.87792 A32 1.96206 0.00001 0.00000 0.00025 0.00025 1.96231 A33 1.98574 -0.00000 0.00000 -0.00016 -0.00016 1.98557 A34 1.98003 0.00000 0.00000 -0.00009 -0.00009 1.97994 A35 1.85911 -0.00001 0.00000 -0.00002 -0.00002 1.85908 A36 1.81019 0.00000 0.00000 0.00005 0.00005 1.81025 A37 1.85308 0.00000 0.00000 -0.00001 -0.00001 1.85306 A38 1.88703 0.00002 0.00000 0.00000 0.00000 1.88704 A39 1.99200 -0.00003 0.00000 -0.00018 -0.00018 1.99182 A40 1.88719 0.00000 0.00000 0.00001 0.00001 1.88720 A41 1.91903 0.00000 0.00000 0.00011 0.00011 1.91914 A42 1.85173 -0.00000 0.00000 0.00006 0.00006 1.85180 A43 1.92120 0.00001 0.00000 0.00000 0.00000 1.92120 A44 1.93978 -0.00000 0.00000 -0.00002 -0.00002 1.93976 A45 1.93999 0.00000 0.00000 -0.00001 -0.00001 1.93998 A46 1.95729 0.00000 0.00000 0.00009 0.00009 1.95737 A47 1.87151 -0.00000 0.00000 -0.00004 -0.00004 1.87147 A48 1.87554 -0.00000 0.00000 -0.00002 -0.00002 1.87552 A49 1.87582 -0.00000 0.00000 -0.00000 -0.00000 1.87582 A50 3.06521 -0.00000 0.00000 0.00079 0.00079 3.06600 A51 3.18534 0.00002 0.00000 0.00057 0.00057 3.18591 D1 1.07215 -0.00000 0.00000 0.00252 0.00252 1.07467 D2 -1.21731 -0.00000 0.00000 0.00257 0.00257 -1.21473 D3 3.07341 0.00002 0.00000 0.00307 0.00307 3.07648 D4 -1.04322 -0.00001 0.00000 0.00243 0.00243 -1.04080 D5 2.95051 -0.00000 0.00000 0.00247 0.00247 2.95298 D6 0.95804 0.00002 0.00000 0.00297 0.00297 0.96101 D7 -3.12036 -0.00000 0.00000 0.00260 0.00260 -3.11776 D8 0.87337 0.00000 0.00000 0.00265 0.00265 0.87602 D9 -1.11910 0.00002 0.00000 0.00315 0.00315 -1.11595 D10 -3.10368 -0.00001 0.00000 -0.00104 -0.00104 -3.10472 D11 0.75473 -0.00001 0.00000 -0.00119 -0.00119 0.75354 D12 -1.18026 -0.00001 0.00000 -0.00128 -0.00128 -1.18154 D13 -0.80910 -0.00001 0.00000 -0.00108 -0.00108 -0.81019 D14 3.04931 -0.00001 0.00000 -0.00123 -0.00123 3.04807 D15 1.11432 -0.00001 0.00000 -0.00132 -0.00132 1.11299 D16 1.09586 0.00000 0.00000 -0.00113 -0.00113 1.09472 D17 -1.32892 -0.00000 0.00000 -0.00128 -0.00128 -1.33020 D18 3.01928 -0.00000 0.00000 -0.00137 -0.00137 3.01790 D19 1.70501 -0.00002 0.00000 -0.00155 -0.00155 1.70346 D20 -2.36343 -0.00002 0.00000 -0.00105 -0.00105 -2.36448 D21 -0.37999 -0.00001 0.00000 -0.00092 -0.00092 -0.38091 D22 3.07757 -0.00001 0.00000 -0.00106 -0.00106 3.07651 D23 -1.11979 -0.00001 0.00000 -0.00099 -0.00099 -1.12078 D24 0.92264 -0.00001 0.00000 -0.00103 -0.00103 0.92161 D25 -0.75685 -0.00001 0.00000 -0.00088 -0.00088 -0.75773 D26 1.32898 -0.00001 0.00000 -0.00081 -0.00081 1.32817 D27 -2.91177 -0.00000 0.00000 -0.00085 -0.00085 -2.91262 D28 1.07646 0.00000 0.00000 -0.00075 -0.00075 1.07571 D29 -3.12090 -0.00000 0.00000 -0.00068 -0.00068 -3.12158 D30 -1.07847 0.00000 0.00000 -0.00072 -0.00072 -1.07919 D31 -3.06417 0.00002 0.00000 -0.00012 -0.00012 -3.06429 D32 -0.91893 0.00001 0.00000 -0.00021 -0.00021 -0.91914 D33 1.15229 0.00001 0.00000 -0.00018 -0.00018 1.15212 D34 0.79466 -0.00001 0.00000 -0.00029 -0.00029 0.79437 D35 2.93991 -0.00001 0.00000 -0.00039 -0.00039 2.93952 D36 -1.27206 -0.00001 0.00000 -0.00035 -0.00035 -1.27241 D37 -1.04821 0.00000 0.00000 -0.00025 -0.00025 -1.04846 D38 1.09704 -0.00000 0.00000 -0.00035 -0.00035 1.09669 D39 -3.11492 -0.00000 0.00000 -0.00031 -0.00031 -3.11524 D40 2.43937 -0.00001 0.00000 -0.00595 -0.00595 2.43343 D41 -1.72871 -0.00002 0.00000 -0.00591 -0.00591 -1.73462 D42 0.39226 -0.00002 0.00000 -0.00612 -0.00612 0.38613 D43 1.02356 -0.00000 0.00000 -0.00123 -0.00123 1.02234 D44 -3.11836 -0.00000 0.00000 -0.00120 -0.00120 -3.11956 D45 -0.97418 -0.00001 0.00000 -0.00131 -0.00131 -0.97548 D46 -3.08803 -0.00000 0.00000 -0.00103 -0.00103 -3.08906 D47 -0.94676 -0.00001 0.00000 -0.00100 -0.00100 -0.94776 D48 1.19742 -0.00001 0.00000 -0.00111 -0.00111 1.19631 D49 -1.16656 -0.00000 0.00000 -0.00099 -0.00099 -1.16755 D50 0.97471 -0.00000 0.00000 -0.00096 -0.00096 0.97375 D51 3.11889 -0.00001 0.00000 -0.00107 -0.00107 3.11782 D52 -1.04151 -0.00001 0.00000 -0.00094 -0.00094 -1.04245 D53 1.04154 -0.00001 0.00000 -0.00101 -0.00101 1.04053 D54 -3.14132 -0.00001 0.00000 -0.00096 -0.00096 3.14090 D55 1.08221 0.00000 0.00000 -0.00097 -0.00097 1.08124 D56 -3.11793 0.00000 0.00000 -0.00104 -0.00104 -3.11897 D57 -1.01760 0.00000 0.00000 -0.00100 -0.00100 -1.01860 D58 3.11611 0.00000 0.00000 -0.00083 -0.00083 3.11528 D59 -1.08403 0.00000 0.00000 -0.00090 -0.00090 -1.08493 D60 1.01630 0.00000 0.00000 -0.00085 -0.00085 1.01545 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.014445 0.001800 NO RMS Displacement 0.003979 0.001200 NO Predicted change in Energy=-4.208843D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231879 -0.013517 -0.178221 2 1 0 -0.202844 -0.101059 0.915902 3 1 0 0.796284 -0.098077 -0.548599 4 6 0 -0.899799 1.283424 -0.623768 5 6 0 -0.312877 2.556401 -0.241110 6 6 0 -1.091341 3.765145 -0.698617 7 1 0 -0.658794 4.702089 -0.339575 8 1 0 -1.058031 3.742006 -1.797829 9 1 0 -2.139798 3.709860 -0.394199 10 6 0 1.186859 2.700593 -0.347334 11 1 0 1.527307 3.664775 0.036797 12 1 0 1.720585 1.902754 0.172051 13 1 0 1.446643 2.644940 -1.415220 14 1 0 -1.976025 1.272689 -0.413292 15 1 0 -0.785143 -0.875174 -0.569579 16 1 0 -0.843012 1.371243 -1.835999 17 8 0 -0.845777 1.588788 -3.338019 18 6 0 -2.059954 1.166962 -3.815774 19 1 0 -2.469841 1.849797 -4.605014 20 6 0 -2.028236 -0.250423 -4.433856 21 1 0 -1.680205 -0.952880 -3.661519 22 6 0 -3.373822 -0.717841 -4.997771 23 1 0 -4.145157 -0.738272 -4.216322 24 1 0 -3.728722 -0.042274 -5.787478 25 1 0 -3.314469 -1.725181 -5.428061 26 1 0 -1.262925 -0.262205 -5.224176 27 1 0 -2.865794 1.149346 -3.034226 28 17 0 -0.541830 2.767640 2.029102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098003 0.000000 3 H 1.096107 1.772859 0.000000 4 C 1.525347 2.184747 2.188811 0.000000 5 C 2.571962 2.900495 2.893275 1.453057 0.000000 6 C 3.909958 4.282947 4.302339 2.490227 1.508769 7 H 4.737639 4.985413 5.020213 3.438913 2.175622 8 H 4.172483 4.781719 4.443569 2.729118 2.093870 9 H 4.189312 4.471158 4.810905 2.734573 2.165998 10 C 3.067214 3.372875 2.832950 2.537503 1.510391 11 H 4.082988 4.236478 3.877646 3.463816 2.166102 12 H 2.758061 2.875440 2.318835 2.807723 2.175528 13 H 3.378608 3.961747 2.949261 2.825936 2.117140 14 H 2.179823 2.607319 3.095643 1.096667 2.107991 15 H 1.096228 1.773410 1.762167 2.162320 3.479459 16 H 2.244833 3.185977 2.550214 1.216734 2.056529 17 O 3.595633 4.622206 3.650033 2.731909 3.288024 18 C 4.238772 5.238845 4.520271 3.398298 4.214385 19 H 5.298765 6.278983 5.560242 4.316959 4.918887 20 C 4.625306 5.654580 4.805866 4.259440 5.329150 21 H 3.887598 4.884770 4.068655 3.852015 5.087616 22 C 5.796201 6.738476 6.129358 5.409044 6.535738 23 H 5.669680 6.502891 6.187073 5.246527 6.429895 24 H 6.610031 7.574337 6.922763 6.035246 7.013082 25 H 6.324001 7.250232 6.584445 6.161459 7.365186 26 H 5.156217 6.233001 5.111585 4.866681 5.803282 27 H 4.055431 4.925274 4.598393 3.113426 4.037163 28 Cl 3.564151 3.095732 4.080126 3.060842 2.291485 6 7 8 9 10 6 C 0.000000 7 H 1.092644 0.000000 8 H 1.099960 1.790993 0.000000 9 H 1.093155 1.783500 1.772408 0.000000 10 C 2.539068 2.722588 2.868451 3.476703 0.000000 11 H 2.721805 2.448819 3.171086 3.692620 1.092295 12 H 3.483316 3.709378 3.870915 4.299863 1.091407 13 H 2.865265 3.133966 2.761039 3.878027 1.100438 14 H 2.660153 3.674414 2.976102 2.442742 3.470892 15 H 4.652201 5.583433 4.785543 4.784181 4.089534 16 H 2.661968 3.656194 2.380800 3.038020 2.846694 17 O 3.429764 4.326462 2.655859 3.852209 3.783109 18 C 4.171982 5.152119 3.421521 4.263787 4.992383 19 H 4.563854 5.441455 3.667963 4.615163 5.676543 20 C 5.563683 6.570075 4.881539 5.658190 5.978711 21 H 5.602259 6.637565 5.089439 5.712070 5.705413 22 C 6.617372 7.644986 5.957579 6.505400 7.356090 23 H 6.479260 7.535345 5.954187 6.198062 7.431369 24 H 6.881042 7.849401 6.113156 6.759486 7.828245 25 H 7.579817 8.617140 6.939758 7.500620 8.103284 26 H 6.060502 6.990603 5.274045 6.314657 6.209927 27 H 3.930160 4.975337 3.393902 3.748739 5.103895 28 Cl 2.955914 3.060458 3.982619 3.051830 2.939440 11 12 13 14 15 11 H 0.000000 12 H 1.777742 0.000000 13 H 1.776210 1.773503 0.000000 14 H 4.265910 3.795331 3.821202 0.000000 15 H 5.130911 3.813866 4.252902 2.460882 0.000000 16 H 3.792896 3.299515 2.653654 1.821407 2.579449 17 O 4.618509 4.359516 3.172980 3.151413 3.706621 18 C 5.826646 5.544061 4.499256 3.405158 4.041441 19 H 6.388877 6.354748 5.113305 4.259981 5.152515 20 C 6.925128 6.316978 5.437837 4.299712 4.107095 21 H 6.729666 5.866539 5.269473 3.948625 3.219824 22 C 8.281018 7.716707 6.883303 5.189748 5.131754 23 H 8.345818 7.787154 7.110592 4.817897 4.960561 24 H 8.676994 8.306267 7.288496 5.803701 6.048541 25 H 9.075191 8.359123 7.607171 5.993877 5.543000 26 H 7.133330 6.535109 5.504671 5.099903 4.719033 27 H 5.920971 5.646477 4.843046 2.770595 3.808185 28 Cl 3.009229 3.052080 3.978999 3.202668 4.481344 16 17 18 19 20 16 H 0.000000 17 O 1.517695 0.000000 18 C 2.332850 1.371282 0.000000 19 H 3.247003 2.076292 1.121236 0.000000 20 C 3.283811 2.445765 1.546613 2.152959 0.000000 21 H 3.071638 2.694623 2.159105 3.060834 1.100489 22 C 4.556981 3.803462 2.583766 2.750310 1.532019 23 H 4.584774 4.131892 2.852793 3.107389 2.183271 24 H 5.093088 4.119659 2.852132 2.561823 2.183408 25 H 5.347790 4.630887 3.540872 3.764475 2.194938 26 H 3.784736 2.675402 2.159021 2.510092 1.100203 27 H 2.361489 2.089466 1.122722 1.764875 2.149377 28 Cl 4.120636 5.503459 6.247355 6.969301 7.286146 21 22 23 24 25 21 H 0.000000 22 C 2.170058 0.000000 23 H 2.535715 1.098197 0.000000 24 H 3.089551 1.098172 1.768152 0.000000 25 H 2.527438 1.096999 1.769843 1.770018 0.000000 26 H 1.758707 2.171348 3.090254 2.538865 2.527984 27 H 2.493686 2.756808 2.568506 3.121699 3.767581 28 Cl 6.893572 8.339406 8.017524 8.896675 9.136862 26 27 28 26 H 0.000000 27 H 3.059011 0.000000 28 Cl 7.893667 5.801463 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.583136 1.950778 0.583744 2 1 0 1.477447 2.511257 0.280953 3 1 0 0.592075 1.870508 1.676871 4 6 0 0.515608 0.585706 -0.093533 5 6 0 1.569096 -0.384853 0.150497 6 6 0 1.416648 -1.676741 -0.613811 7 1 0 2.257358 -2.357021 -0.457930 8 1 0 0.493674 -2.139670 -0.234697 9 1 0 1.287132 -1.500086 -1.684795 10 6 0 2.058401 -0.551065 1.569735 11 1 0 2.899667 -1.245370 1.627349 12 1 0 2.348835 0.397497 2.024759 13 1 0 1.226634 -0.969498 2.156287 14 1 0 0.315935 0.680819 -1.167667 15 1 0 -0.295271 2.548428 0.313686 16 1 0 -0.448277 -0.026446 0.326750 17 8 0 -1.622739 -0.883050 0.762945 18 6 0 -2.619884 -0.722753 -0.164644 19 1 0 -3.142280 -1.686036 -0.402042 20 6 0 -3.717398 0.277950 0.266713 21 1 0 -3.238769 1.250996 0.454251 22 6 0 -4.851427 0.440373 -0.750480 23 1 0 -4.469224 0.797598 -1.716062 24 1 0 -5.358211 -0.516223 -0.935075 25 1 0 -5.611141 1.155776 -0.412191 26 1 0 -4.122522 -0.054298 1.234149 27 1 0 -2.248366 -0.368242 -1.163043 28 17 0 3.487773 0.423414 -0.806732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9414161 0.3712337 0.3574724 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 628.2364680467 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.65D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000095 -0.000014 -0.000087 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= 12780288. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 535 496. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1547 718. Error on total polarization charges = 0.01099 SCF Done: E(RB3LYP) = -851.193653108 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007640 -0.000000298 0.000005189 2 1 -0.000008542 -0.000001941 0.000002197 3 1 -0.000003338 0.000001772 0.000006278 4 6 -0.000001969 -0.000004567 0.000006149 5 6 -0.000007644 -0.000002105 -0.000001164 6 6 -0.000009822 -0.000002036 0.000001915 7 1 -0.000010314 -0.000000708 0.000001290 8 1 -0.000000644 -0.000000483 -0.000002654 9 1 -0.000008523 -0.000000115 -0.000000765 10 6 -0.000006669 0.000004327 0.000005869 11 1 -0.000011055 0.000004053 0.000010431 12 1 -0.000007709 0.000001300 0.000008465 13 1 -0.000005705 0.000004486 0.000010567 14 1 -0.000010452 0.000001465 -0.000008862 15 1 -0.000002157 0.000000421 0.000003362 16 1 0.000004775 -0.000001552 -0.000010005 17 8 0.000003759 0.000008270 0.000017589 18 6 0.000009170 -0.000010769 -0.000001856 19 1 0.000014205 0.000000465 -0.000006435 20 6 0.000006352 0.000003693 -0.000000270 21 1 0.000011813 -0.000001152 -0.000009309 22 6 0.000012395 -0.000004018 -0.000004089 23 1 0.000010458 -0.000001427 -0.000011132 24 1 0.000016713 -0.000003289 -0.000011084 25 1 0.000016499 -0.000002610 -0.000006807 26 1 0.000007719 0.000002434 -0.000006022 27 1 -0.000000628 0.000000444 -0.000008193 28 17 -0.000011045 0.000003938 0.000009346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017589 RMS 0.000007146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024890 RMS 0.000004072 Search for a saddle point. Step number 27 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 15 16 17 18 19 20 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02229 0.00143 0.00160 0.00300 0.00340 Eigenvalues --- 0.00373 0.00442 0.00577 0.00899 0.01653 Eigenvalues --- 0.02439 0.02797 0.03308 0.03945 0.04287 Eigenvalues --- 0.04349 0.04392 0.04673 0.04676 0.04693 Eigenvalues --- 0.04740 0.04791 0.05012 0.05268 0.05332 Eigenvalues --- 0.05407 0.05871 0.06195 0.06393 0.06825 Eigenvalues --- 0.07194 0.08070 0.10143 0.10327 0.10930 Eigenvalues --- 0.12188 0.12306 0.12543 0.12800 0.13134 Eigenvalues --- 0.13233 0.14093 0.14284 0.14454 0.14862 Eigenvalues --- 0.15300 0.15631 0.15976 0.17229 0.17523 Eigenvalues --- 0.18598 0.19190 0.21217 0.23587 0.25410 Eigenvalues --- 0.26495 0.27096 0.29590 0.29856 0.30265 Eigenvalues --- 0.31337 0.31997 0.32951 0.33113 0.33158 Eigenvalues --- 0.33196 0.33245 0.33363 0.33512 0.33576 Eigenvalues --- 0.34307 0.34453 0.34534 0.34749 0.35057 Eigenvalues --- 0.35378 0.37870 0.41920 Eigenvectors required to have negative eigenvalues: R17 R10 R7 R5 D13 1 0.62276 -0.59696 -0.26425 0.12320 -0.11522 D11 A50 D35 D34 D36 1 0.11500 -0.10684 0.08560 0.08533 0.08361 RFO step: Lambda0=1.806267334D-09 Lambda=-1.03333158D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00166069 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07492 R2 2.07134 0.00000 0.00000 -0.00000 -0.00000 2.07134 R3 2.88249 0.00000 0.00000 -0.00000 -0.00000 2.88248 R4 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 R5 2.74588 0.00000 0.00000 0.00002 0.00002 2.74590 R6 2.07240 0.00000 0.00000 0.00001 0.00001 2.07241 R7 2.29929 0.00000 0.00000 0.00006 0.00006 2.29936 R8 2.85116 -0.00000 0.00000 0.00001 0.00001 2.85117 R9 2.85423 -0.00000 0.00000 -0.00002 -0.00002 2.85421 R10 4.33028 0.00001 0.00000 -0.00007 -0.00007 4.33021 R11 2.06480 -0.00000 0.00000 0.00000 0.00000 2.06480 R12 2.07862 0.00000 0.00000 0.00001 0.00001 2.07863 R13 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R14 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R15 2.06246 0.00000 0.00000 0.00000 0.00000 2.06246 R16 2.07953 -0.00000 0.00000 -0.00001 -0.00001 2.07952 R17 2.86803 -0.00001 0.00000 -0.00015 -0.00015 2.86788 R18 2.59135 0.00000 0.00000 0.00002 0.00002 2.59137 R19 2.11883 0.00000 0.00000 0.00000 0.00000 2.11883 R20 2.92268 -0.00000 0.00000 -0.00002 -0.00002 2.92265 R21 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 R22 2.07962 -0.00000 0.00000 -0.00003 -0.00003 2.07959 R23 2.89510 -0.00000 0.00000 -0.00000 -0.00000 2.89509 R24 2.07908 -0.00000 0.00000 0.00001 0.00001 2.07909 R25 2.07529 -0.00000 0.00000 -0.00001 -0.00001 2.07529 R26 2.07524 -0.00000 0.00000 0.00000 0.00000 2.07525 R27 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A1 1.88153 -0.00000 0.00000 -0.00001 -0.00001 1.88152 A2 1.95027 0.00000 0.00000 -0.00001 -0.00001 1.95026 A3 1.88223 -0.00000 0.00000 -0.00000 -0.00000 1.88223 A4 1.95803 -0.00000 0.00000 0.00001 0.00001 1.95805 A5 1.86726 -0.00000 0.00000 -0.00000 -0.00000 1.86726 A6 1.92095 0.00000 0.00000 0.00001 0.00001 1.92097 A7 2.08414 0.00001 0.00000 0.00007 0.00007 2.08421 A8 1.94479 -0.00000 0.00000 0.00001 0.00001 1.94480 A9 1.90916 0.00001 0.00000 0.00012 0.00012 1.90928 A10 1.93310 0.00000 0.00000 -0.00004 -0.00004 1.93306 A11 1.75208 -0.00002 0.00000 -0.00028 -0.00028 1.75180 A12 1.81081 0.00000 0.00000 0.00011 0.00011 1.81093 A13 1.99720 -0.00001 0.00000 -0.00005 -0.00005 1.99715 A14 2.05577 0.00000 0.00000 0.00000 0.00000 2.05577 A15 1.87686 0.00001 0.00000 0.00009 0.00009 1.87695 A16 1.99820 -0.00000 0.00000 -0.00007 -0.00007 1.99813 A17 1.74671 0.00000 0.00000 0.00006 0.00006 1.74678 A18 1.73157 -0.00000 0.00000 0.00000 0.00000 1.73158 A19 1.96393 0.00000 0.00000 -0.00001 -0.00001 1.96393 A20 1.84476 -0.00000 0.00000 -0.00007 -0.00007 1.84469 A21 1.94970 0.00000 0.00000 0.00001 0.00001 1.94972 A22 1.91179 0.00000 0.00000 0.00001 0.00001 1.91180 A23 1.90874 -0.00000 0.00000 -0.00002 -0.00002 1.90872 A24 1.88207 0.00000 0.00000 0.00007 0.00007 1.88214 A25 1.94875 -0.00000 0.00000 -0.00001 -0.00001 1.94874 A26 1.96310 0.00000 0.00000 0.00005 0.00005 1.96315 A27 1.87321 -0.00000 0.00000 -0.00012 -0.00012 1.87309 A28 1.90234 0.00000 0.00000 0.00003 0.00003 1.90236 A29 1.88844 0.00000 0.00000 0.00002 0.00002 1.88846 A30 1.88535 0.00000 0.00000 0.00004 0.00004 1.88539 A31 1.87792 0.00001 0.00000 0.00025 0.00025 1.87817 A32 1.96231 -0.00000 0.00000 -0.00001 -0.00001 1.96230 A33 1.98557 0.00001 0.00000 0.00004 0.00004 1.98561 A34 1.97994 -0.00000 0.00000 -0.00001 -0.00001 1.97992 A35 1.85908 -0.00000 0.00000 -0.00004 -0.00004 1.85904 A36 1.81025 0.00000 0.00000 -0.00000 -0.00000 1.81024 A37 1.85306 0.00000 0.00000 0.00003 0.00003 1.85310 A38 1.88704 0.00000 0.00000 -0.00006 -0.00006 1.88698 A39 1.99182 0.00000 0.00000 0.00001 0.00001 1.99183 A40 1.88720 -0.00000 0.00000 0.00009 0.00009 1.88729 A41 1.91914 -0.00000 0.00000 0.00001 0.00001 1.91915 A42 1.85180 0.00000 0.00000 0.00001 0.00001 1.85181 A43 1.92120 -0.00000 0.00000 -0.00006 -0.00006 1.92115 A44 1.93976 -0.00000 0.00000 0.00001 0.00001 1.93977 A45 1.93998 -0.00000 0.00000 0.00000 0.00000 1.93998 A46 1.95737 -0.00000 0.00000 -0.00002 -0.00002 1.95735 A47 1.87147 0.00000 0.00000 0.00001 0.00001 1.87148 A48 1.87552 0.00000 0.00000 0.00002 0.00002 1.87554 A49 1.87582 0.00000 0.00000 -0.00001 -0.00001 1.87580 A50 3.06600 -0.00002 0.00000 -0.00048 -0.00048 3.06551 A51 3.18591 -0.00001 0.00000 -0.00027 -0.00027 3.18564 D1 1.07467 0.00000 0.00000 0.00007 0.00007 1.07475 D2 -1.21473 -0.00000 0.00000 0.00005 0.00005 -1.21468 D3 3.07648 -0.00000 0.00000 -0.00015 -0.00015 3.07633 D4 -1.04080 0.00000 0.00000 0.00009 0.00009 -1.04071 D5 2.95298 -0.00000 0.00000 0.00007 0.00007 2.95305 D6 0.96101 -0.00000 0.00000 -0.00014 -0.00014 0.96087 D7 -3.11776 0.00000 0.00000 0.00007 0.00007 -3.11768 D8 0.87602 -0.00000 0.00000 0.00005 0.00005 0.87607 D9 -1.11595 -0.00000 0.00000 -0.00015 -0.00015 -1.11610 D10 -3.10472 0.00000 0.00000 0.00045 0.00045 -3.10427 D11 0.75354 0.00000 0.00000 0.00063 0.00063 0.75417 D12 -1.18154 0.00000 0.00000 0.00056 0.00056 -1.18098 D13 -0.81019 0.00000 0.00000 0.00049 0.00049 -0.80969 D14 3.04807 0.00001 0.00000 0.00067 0.00067 3.04874 D15 1.11299 0.00001 0.00000 0.00060 0.00060 1.11360 D16 1.09472 -0.00000 0.00000 0.00048 0.00048 1.09520 D17 -1.33020 0.00000 0.00000 0.00065 0.00065 -1.32955 D18 3.01790 0.00000 0.00000 0.00059 0.00059 3.01849 D19 1.70346 -0.00000 0.00000 -0.00063 -0.00063 1.70283 D20 -2.36448 0.00000 0.00000 -0.00075 -0.00075 -2.36523 D21 -0.38091 -0.00001 0.00000 -0.00091 -0.00091 -0.38182 D22 3.07651 0.00000 0.00000 0.00041 0.00041 3.07692 D23 -1.12078 0.00000 0.00000 0.00037 0.00037 -1.12041 D24 0.92161 0.00000 0.00000 0.00043 0.00043 0.92204 D25 -0.75773 0.00000 0.00000 0.00027 0.00027 -0.75746 D26 1.32817 0.00000 0.00000 0.00023 0.00023 1.32840 D27 -2.91262 0.00000 0.00000 0.00029 0.00029 -2.91234 D28 1.07571 -0.00000 0.00000 0.00028 0.00028 1.07600 D29 -3.12158 -0.00000 0.00000 0.00025 0.00025 -3.12133 D30 -1.07919 -0.00000 0.00000 0.00030 0.00030 -1.07888 D31 -3.06429 -0.00000 0.00000 0.00037 0.00037 -3.06392 D32 -0.91914 -0.00000 0.00000 0.00043 0.00043 -0.91871 D33 1.15212 -0.00000 0.00000 0.00043 0.00043 1.15254 D34 0.79437 0.00000 0.00000 0.00053 0.00053 0.79490 D35 2.93952 0.00000 0.00000 0.00060 0.00060 2.94012 D36 -1.27241 0.00000 0.00000 0.00059 0.00059 -1.27182 D37 -1.04846 0.00000 0.00000 0.00048 0.00048 -1.04798 D38 1.09669 0.00000 0.00000 0.00054 0.00054 1.09723 D39 -3.11524 0.00000 0.00000 0.00054 0.00054 -3.11470 D40 2.43343 -0.00000 0.00000 -0.00126 -0.00126 2.43217 D41 -1.73462 -0.00001 0.00000 -0.00129 -0.00129 -1.73591 D42 0.38613 -0.00000 0.00000 -0.00123 -0.00123 0.38490 D43 1.02234 -0.00000 0.00000 -0.00126 -0.00126 1.02108 D44 -3.11956 -0.00000 0.00000 -0.00128 -0.00128 -3.12084 D45 -0.97548 -0.00000 0.00000 -0.00128 -0.00128 -0.97676 D46 -3.08906 -0.00000 0.00000 -0.00128 -0.00128 -3.09034 D47 -0.94776 -0.00000 0.00000 -0.00130 -0.00130 -0.94907 D48 1.19631 -0.00000 0.00000 -0.00130 -0.00130 1.19500 D49 -1.16755 -0.00000 0.00000 -0.00129 -0.00129 -1.16883 D50 0.97375 -0.00000 0.00000 -0.00131 -0.00131 0.97244 D51 3.11782 -0.00001 0.00000 -0.00131 -0.00131 3.11651 D52 -1.04245 0.00000 0.00000 -0.00035 -0.00035 -1.04280 D53 1.04053 0.00000 0.00000 -0.00033 -0.00033 1.04020 D54 3.14090 0.00000 0.00000 -0.00036 -0.00036 3.14054 D55 1.08124 0.00000 0.00000 -0.00041 -0.00041 1.08083 D56 -3.11897 0.00000 0.00000 -0.00039 -0.00039 -3.11936 D57 -1.01860 0.00000 0.00000 -0.00042 -0.00042 -1.01902 D58 3.11528 -0.00000 0.00000 -0.00042 -0.00042 3.11486 D59 -1.08493 0.00000 0.00000 -0.00040 -0.00040 -1.08533 D60 1.01545 -0.00000 0.00000 -0.00044 -0.00044 1.01501 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005338 0.001800 NO RMS Displacement 0.001661 0.001200 NO Predicted change in Energy=-5.076342D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233087 -0.013479 -0.176640 2 1 0 -0.203881 -0.100442 0.917523 3 1 0 0.794962 -0.098786 -0.547166 4 6 0 -0.900411 1.283577 -0.622737 5 6 0 -0.312755 2.556503 -0.241001 6 6 0 -1.091123 3.765312 -0.698527 7 1 0 -0.657783 4.702289 -0.340525 8 1 0 -1.058842 3.741397 -1.797759 9 1 0 -2.139301 3.710730 -0.393024 10 6 0 1.186932 2.700170 -0.348503 11 1 0 1.528037 3.664229 0.035354 12 1 0 1.720868 1.902123 0.170344 13 1 0 1.445649 2.644491 -1.416641 14 1 0 -1.976597 1.273552 -0.411989 15 1 0 -0.786878 -0.875060 -0.567420 16 1 0 -0.843739 1.370933 -1.835040 17 8 0 -0.846286 1.588675 -3.336952 18 6 0 -2.060164 1.166642 -3.815315 19 1 0 -2.470494 1.850259 -4.603650 20 6 0 -2.027481 -0.249851 -4.435357 21 1 0 -1.677734 -0.952886 -3.664343 22 6 0 -3.373159 -0.718118 -4.998342 23 1 0 -4.143477 -0.740875 -4.215959 24 1 0 -3.729950 -0.041724 -5.786490 25 1 0 -3.312988 -1.724659 -5.430387 26 1 0 -1.263097 -0.259740 -5.226609 27 1 0 -2.866011 1.147438 -3.033810 28 17 0 -0.539806 2.768854 2.029259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098001 0.000000 3 H 1.096107 1.772851 0.000000 4 C 1.525345 2.184734 2.188818 0.000000 5 C 2.572023 2.900584 2.893325 1.453068 0.000000 6 C 3.909969 4.282858 4.302496 2.490206 1.508776 7 H 4.737689 4.985473 5.020308 3.438911 2.175626 8 H 4.172409 4.781573 4.443824 2.728856 2.093828 9 H 4.189296 4.470840 4.811035 2.734719 2.166015 10 C 3.067554 3.373516 2.833242 2.537507 1.510383 11 H 4.083140 4.236804 3.877758 3.463805 2.166089 12 H 2.758237 2.876318 2.318569 2.807612 2.175555 13 H 3.379432 3.962818 2.950415 2.826016 2.117039 14 H 2.179831 2.607294 3.095661 1.096673 2.107978 15 H 1.096227 1.773407 1.762166 2.162327 3.479507 16 H 2.244947 3.186058 2.550301 1.216766 2.056327 17 O 3.595898 4.622375 3.650223 2.731844 3.287287 18 C 4.239204 5.239374 4.520381 3.398713 4.214366 19 H 5.298861 6.279022 5.560309 4.316707 4.918062 20 C 4.627352 5.656957 4.806978 4.261192 5.329966 21 H 3.890189 4.887985 4.069461 3.854525 5.089033 22 C 5.797015 6.739681 6.129419 5.409915 6.536170 23 H 5.668893 6.502554 6.185507 5.246630 6.430197 24 H 6.610542 7.574985 6.923048 6.035483 7.012878 25 H 6.325803 7.252626 6.585178 6.163076 7.366104 26 H 5.159821 6.236799 5.114558 4.869189 5.804366 27 H 4.055051 4.925157 4.597738 3.113742 4.037867 28 Cl 3.563909 3.095427 4.079575 3.060910 2.291446 6 7 8 9 10 6 C 0.000000 7 H 1.092646 0.000000 8 H 1.099966 1.791004 0.000000 9 H 1.093155 1.783491 1.772460 0.000000 10 C 2.539011 2.722410 2.868448 3.476641 0.000000 11 H 2.721911 2.448809 3.171467 3.692565 1.092295 12 H 3.483347 3.709434 3.870807 4.299924 1.091408 13 H 2.864810 3.133207 2.760602 3.877695 1.100433 14 H 2.659894 3.674318 2.975381 2.442676 3.470905 15 H 4.652182 5.583455 4.785329 4.784237 4.089758 16 H 2.661937 3.655966 2.380495 3.038509 2.846100 17 O 3.429136 4.325355 2.654902 3.852494 3.781563 18 C 4.172109 5.151858 3.420898 4.265059 4.991405 19 H 4.562902 5.440058 3.666359 4.615237 5.674979 20 C 5.564368 6.570191 4.881111 5.660315 5.978080 21 H 5.603711 6.638455 5.089544 5.715233 5.704904 22 C 6.617948 7.645217 5.957102 6.507384 7.355279 23 H 6.480348 7.536384 5.954278 6.200673 7.430428 24 H 6.880719 7.848720 6.112020 6.760218 7.827222 25 H 7.580697 8.617568 6.939375 7.503067 8.102711 26 H 6.060870 6.990133 5.273312 6.316320 6.209639 27 H 3.931544 4.976648 3.394452 3.751309 5.103743 28 Cl 2.955960 3.060713 3.982626 3.051716 2.939404 11 12 13 14 15 11 H 0.000000 12 H 1.777757 0.000000 13 H 1.776215 1.773521 0.000000 14 H 4.265901 3.795453 3.821069 0.000000 15 H 5.131014 3.813900 4.253538 2.460919 0.000000 16 H 3.792479 3.298627 2.652980 1.821518 2.579647 17 O 4.617118 4.357712 3.171010 3.151557 3.707266 18 C 5.825871 5.542799 4.497599 3.406031 4.042106 19 H 6.387417 6.353049 5.111165 4.259877 5.152968 20 C 6.924520 6.316138 5.436220 4.302422 4.109856 21 H 6.729226 5.865698 5.267714 3.952741 3.223448 22 C 8.280385 7.715575 6.881616 5.191510 5.132889 23 H 8.345338 7.785605 7.108812 4.819074 4.959496 24 H 8.676081 8.305049 7.286848 5.804262 6.049364 25 H 9.074688 8.358316 7.605541 5.996627 5.545403 26 H 7.132756 6.534891 5.503428 5.103002 4.723710 27 H 5.921288 5.645849 4.842191 2.771446 3.807410 28 Cl 3.008875 3.052448 3.978910 3.203122 4.481283 16 17 18 19 20 16 H 0.000000 17 O 1.517615 0.000000 18 C 2.333005 1.371292 0.000000 19 H 3.246735 2.076295 1.121238 0.000000 20 C 3.284788 2.445791 1.546600 2.152915 0.000000 21 H 3.072790 2.694073 2.159038 3.060782 1.100474 22 C 4.557256 3.803499 2.583763 2.750845 1.532017 23 H 4.584407 4.131698 2.852951 3.108561 2.183273 24 H 5.093110 4.119946 2.851993 2.562214 2.183410 25 H 5.348495 4.630904 3.540854 3.764748 2.194920 26 H 3.786515 2.676037 2.159080 2.509577 1.100208 27 H 2.361479 2.089467 1.122724 1.764876 2.149392 28 Cl 4.120603 5.502997 6.248010 6.968993 7.288143 21 22 23 24 25 21 H 0.000000 22 C 2.170054 0.000000 23 H 2.535570 1.098194 0.000000 24 H 3.089549 1.098174 1.768158 0.000000 25 H 2.527568 1.097000 1.769852 1.770010 0.000000 26 H 1.758706 2.171308 3.090225 2.538968 2.527759 27 H 2.494181 2.756245 2.568097 3.120536 3.767268 28 Cl 6.896619 8.341106 8.019189 8.897320 9.139394 26 27 28 26 H 0.000000 27 H 3.059060 0.000000 28 Cl 7.895768 5.803007 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.583730 1.951586 0.581868 2 1 0 1.478348 2.511592 0.279117 3 1 0 0.592225 1.871923 1.675044 4 6 0 0.516020 0.586169 -0.094689 5 6 0 1.569004 -0.384712 0.150304 6 6 0 1.416623 -1.676672 -0.613911 7 1 0 2.256771 -2.357407 -0.456984 8 1 0 0.492978 -2.138949 -0.235618 9 1 0 1.288377 -1.500175 -1.685074 10 6 0 2.057038 -0.550997 1.569961 11 1 0 2.898274 -1.245280 1.628277 12 1 0 2.346987 0.397529 2.025372 13 1 0 1.224707 -0.969549 2.155616 14 1 0 0.316858 0.680755 -1.168970 15 1 0 -0.294367 2.549389 0.311143 16 1 0 -0.448126 -0.025631 0.325602 17 8 0 -1.622301 -0.882399 0.761969 18 6 0 -2.619969 -0.722216 -0.165093 19 1 0 -3.141407 -1.685824 -0.403291 20 6 0 -3.718450 0.276795 0.267675 21 1 0 -3.240607 1.249805 0.457309 22 6 0 -4.852110 0.440350 -0.749744 23 1 0 -4.469771 0.800091 -1.714333 24 1 0 -5.357867 -0.516332 -0.936708 25 1 0 -5.612701 1.154244 -0.410238 26 1 0 -4.123858 -0.057580 1.234266 27 1 0 -2.249185 -0.366290 -1.163264 28 17 0 3.488792 0.422651 -0.805368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9424142 0.3711669 0.3573842 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 628.2278622622 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.65D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 0.000044 0.000023 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= 12817467. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 156. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 280 218. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 156. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1552 717. Error on total polarization charges = 0.01100 SCF Done: E(RB3LYP) = -851.193653179 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003744 0.000001631 0.000003675 2 1 -0.000008093 0.000000137 0.000003368 3 1 -0.000002862 0.000002096 0.000005274 4 6 -0.000007881 0.000001101 0.000004863 5 6 -0.000009535 0.000000101 0.000005497 6 6 -0.000007271 -0.000001025 0.000002949 7 1 -0.000010608 -0.000000341 0.000003592 8 1 -0.000002260 0.000001950 0.000002284 9 1 -0.000008241 -0.000001830 -0.000004224 10 6 -0.000006837 0.000003031 0.000004509 11 1 -0.000009761 0.000002489 0.000009561 12 1 -0.000007390 0.000002062 0.000009659 13 1 0.000002200 0.000003288 0.000011370 14 1 -0.000005611 -0.000003091 -0.000006984 15 1 -0.000002272 0.000000042 -0.000000669 16 1 0.000000317 -0.000002043 -0.000001987 17 8 0.000001463 -0.000000854 -0.000001490 18 6 0.000004488 0.000003191 -0.000002081 19 1 0.000007054 -0.000000658 -0.000004524 20 6 0.000010328 -0.000000369 -0.000002798 21 1 0.000011113 -0.000004274 -0.000000515 22 6 0.000013338 -0.000000901 -0.000009016 23 1 0.000009817 -0.000000801 -0.000011359 24 1 0.000016083 -0.000003122 -0.000010889 25 1 0.000015284 -0.000002526 -0.000006200 26 1 0.000012878 0.000002178 -0.000001049 27 1 0.000003937 -0.000002405 -0.000004949 28 17 -0.000015934 0.000000941 0.000002132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016083 RMS 0.000006279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012919 RMS 0.000002604 Search for a saddle point. Step number 28 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 15 16 17 18 19 20 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02235 0.00131 0.00218 0.00283 0.00318 Eigenvalues --- 0.00375 0.00430 0.00572 0.00898 0.01657 Eigenvalues --- 0.02441 0.02811 0.03304 0.03943 0.04287 Eigenvalues --- 0.04343 0.04393 0.04674 0.04677 0.04694 Eigenvalues --- 0.04742 0.04792 0.05022 0.05299 0.05336 Eigenvalues --- 0.05408 0.05862 0.06198 0.06383 0.06826 Eigenvalues --- 0.07284 0.07990 0.10217 0.10329 0.10931 Eigenvalues --- 0.12190 0.12306 0.12543 0.12803 0.13136 Eigenvalues --- 0.13241 0.14105 0.14290 0.14452 0.14868 Eigenvalues --- 0.15310 0.15634 0.15976 0.17238 0.17524 Eigenvalues --- 0.18600 0.19208 0.21283 0.23580 0.25411 Eigenvalues --- 0.26496 0.27098 0.29593 0.29859 0.30272 Eigenvalues --- 0.31338 0.31998 0.32951 0.33113 0.33158 Eigenvalues --- 0.33195 0.33245 0.33366 0.33512 0.33577 Eigenvalues --- 0.34307 0.34453 0.34534 0.34749 0.35057 Eigenvalues --- 0.35378 0.37881 0.41926 Eigenvectors required to have negative eigenvalues: R17 R10 R7 R5 D13 1 0.62421 -0.59803 -0.26525 0.12328 -0.11766 D11 A50 D34 D35 D36 1 0.11204 -0.10159 0.08285 0.08271 0.08092 RFO step: Lambda0=4.034158979D-10 Lambda=-2.61891793D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061242 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R2 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 R3 2.88248 -0.00000 0.00000 -0.00000 -0.00000 2.88248 R4 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 R5 2.74590 0.00000 0.00000 0.00001 0.00001 2.74591 R6 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 R7 2.29936 0.00000 0.00000 -0.00004 -0.00004 2.29932 R8 2.85117 -0.00000 0.00000 -0.00000 -0.00000 2.85117 R9 2.85421 0.00001 0.00000 0.00002 0.00002 2.85423 R10 4.33021 -0.00000 0.00000 -0.00011 -0.00011 4.33010 R11 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R12 2.07863 -0.00000 0.00000 -0.00000 -0.00000 2.07863 R13 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 R14 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R15 2.06246 0.00000 0.00000 0.00000 0.00000 2.06246 R16 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 R17 2.86788 -0.00000 0.00000 0.00011 0.00011 2.86799 R18 2.59137 -0.00000 0.00000 -0.00001 -0.00001 2.59136 R19 2.11883 0.00000 0.00000 0.00000 0.00000 2.11883 R20 2.92265 0.00000 0.00000 0.00001 0.00001 2.92266 R21 2.12164 0.00000 0.00000 0.00001 0.00001 2.12165 R22 2.07959 0.00000 0.00000 0.00001 0.00001 2.07961 R23 2.89509 -0.00000 0.00000 -0.00000 -0.00000 2.89509 R24 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 R25 2.07529 -0.00000 0.00000 0.00000 0.00000 2.07529 R26 2.07525 0.00000 0.00000 -0.00000 -0.00000 2.07524 R27 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A1 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A2 1.95026 0.00000 0.00000 0.00002 0.00002 1.95027 A3 1.88223 0.00000 0.00000 0.00000 0.00000 1.88223 A4 1.95805 -0.00000 0.00000 -0.00001 -0.00001 1.95804 A5 1.86726 0.00000 0.00000 -0.00001 -0.00001 1.86725 A6 1.92097 -0.00000 0.00000 -0.00001 -0.00001 1.92095 A7 2.08421 -0.00001 0.00000 -0.00001 -0.00001 2.08420 A8 1.94480 0.00000 0.00000 -0.00000 -0.00000 1.94479 A9 1.90928 -0.00000 0.00000 -0.00001 -0.00001 1.90927 A10 1.93306 0.00000 0.00000 0.00001 0.00001 1.93307 A11 1.75180 0.00001 0.00000 0.00007 0.00007 1.75187 A12 1.81093 -0.00000 0.00000 -0.00007 -0.00007 1.81085 A13 1.99715 0.00000 0.00000 -0.00001 -0.00001 1.99714 A14 2.05577 -0.00000 0.00000 -0.00000 -0.00000 2.05577 A15 1.87695 -0.00000 0.00000 0.00001 0.00001 1.87696 A16 1.99813 -0.00000 0.00000 0.00001 0.00001 1.99814 A17 1.74678 -0.00000 0.00000 -0.00001 -0.00001 1.74677 A18 1.73158 0.00000 0.00000 0.00001 0.00001 1.73158 A19 1.96393 -0.00000 0.00000 0.00000 0.00000 1.96393 A20 1.84469 0.00000 0.00000 0.00002 0.00002 1.84471 A21 1.94972 0.00000 0.00000 -0.00001 -0.00001 1.94971 A22 1.91180 -0.00000 0.00000 0.00001 0.00001 1.91181 A23 1.90872 -0.00000 0.00000 0.00000 0.00000 1.90872 A24 1.88214 -0.00000 0.00000 -0.00002 -0.00002 1.88211 A25 1.94874 -0.00000 0.00000 -0.00001 -0.00001 1.94873 A26 1.96315 -0.00000 0.00000 -0.00001 -0.00001 1.96314 A27 1.87309 0.00001 0.00000 0.00006 0.00006 1.87316 A28 1.90236 0.00000 0.00000 -0.00001 -0.00001 1.90235 A29 1.88846 -0.00000 0.00000 -0.00001 -0.00001 1.88845 A30 1.88539 -0.00000 0.00000 -0.00002 -0.00002 1.88537 A31 1.87817 -0.00001 0.00000 -0.00011 -0.00011 1.87807 A32 1.96230 0.00000 0.00000 -0.00000 -0.00000 1.96229 A33 1.98561 -0.00001 0.00000 -0.00001 -0.00001 1.98560 A34 1.97992 0.00000 0.00000 0.00001 0.00001 1.97994 A35 1.85904 0.00000 0.00000 0.00002 0.00002 1.85906 A36 1.81024 -0.00000 0.00000 -0.00000 -0.00000 1.81024 A37 1.85310 -0.00000 0.00000 -0.00002 -0.00002 1.85307 A38 1.88698 -0.00000 0.00000 0.00001 0.00001 1.88699 A39 1.99183 -0.00000 0.00000 0.00001 0.00001 1.99184 A40 1.88729 0.00000 0.00000 -0.00002 -0.00002 1.88727 A41 1.91915 0.00000 0.00000 0.00000 0.00000 1.91916 A42 1.85181 -0.00000 0.00000 -0.00000 -0.00000 1.85180 A43 1.92115 -0.00000 0.00000 0.00000 0.00000 1.92115 A44 1.93977 -0.00000 0.00000 -0.00001 -0.00001 1.93976 A45 1.93998 -0.00000 0.00000 0.00001 0.00001 1.93999 A46 1.95735 -0.00000 0.00000 0.00000 0.00000 1.95735 A47 1.87148 0.00000 0.00000 -0.00000 -0.00000 1.87148 A48 1.87554 0.00000 0.00000 -0.00000 -0.00000 1.87553 A49 1.87580 0.00000 0.00000 0.00001 0.00001 1.87581 A50 3.06551 0.00001 0.00000 0.00006 0.00006 3.06558 A51 3.18564 0.00001 0.00000 0.00021 0.00021 3.18585 D1 1.07475 -0.00000 0.00000 0.00017 0.00017 1.07491 D2 -1.21468 -0.00000 0.00000 0.00016 0.00016 -1.21452 D3 3.07633 0.00000 0.00000 0.00025 0.00025 3.07658 D4 -1.04071 -0.00000 0.00000 0.00016 0.00016 -1.04055 D5 2.95305 -0.00000 0.00000 0.00015 0.00015 2.95320 D6 0.96087 0.00000 0.00000 0.00024 0.00024 0.96112 D7 -3.11768 -0.00000 0.00000 0.00018 0.00018 -3.11751 D8 0.87607 -0.00000 0.00000 0.00017 0.00017 0.87625 D9 -1.11610 0.00000 0.00000 0.00026 0.00026 -1.11584 D10 -3.10427 -0.00000 0.00000 -0.00013 -0.00013 -3.10440 D11 0.75417 -0.00000 0.00000 -0.00012 -0.00012 0.75405 D12 -1.18098 -0.00000 0.00000 -0.00014 -0.00014 -1.18112 D13 -0.80969 0.00000 0.00000 -0.00013 -0.00013 -0.80982 D14 3.04874 -0.00000 0.00000 -0.00012 -0.00012 3.04862 D15 1.11360 -0.00000 0.00000 -0.00014 -0.00014 1.11346 D16 1.09520 0.00000 0.00000 -0.00017 -0.00017 1.09503 D17 -1.32955 -0.00000 0.00000 -0.00016 -0.00016 -1.32971 D18 3.01849 -0.00000 0.00000 -0.00018 -0.00018 3.01831 D19 1.70283 -0.00000 0.00000 -0.00012 -0.00012 1.70271 D20 -2.36523 -0.00000 0.00000 -0.00003 -0.00003 -2.36526 D21 -0.38182 0.00000 0.00000 -0.00001 -0.00001 -0.38184 D22 3.07692 -0.00000 0.00000 -0.00018 -0.00018 3.07674 D23 -1.12041 -0.00000 0.00000 -0.00016 -0.00016 -1.12056 D24 0.92204 -0.00000 0.00000 -0.00018 -0.00018 0.92186 D25 -0.75746 -0.00000 0.00000 -0.00019 -0.00019 -0.75764 D26 1.32840 -0.00000 0.00000 -0.00017 -0.00017 1.32824 D27 -2.91234 -0.00000 0.00000 -0.00019 -0.00019 -2.91252 D28 1.07600 -0.00000 0.00000 -0.00018 -0.00018 1.07582 D29 -3.12133 -0.00000 0.00000 -0.00016 -0.00016 -3.12149 D30 -1.07888 -0.00000 0.00000 -0.00018 -0.00018 -1.07906 D31 -3.06392 0.00000 0.00000 -0.00010 -0.00010 -3.06402 D32 -0.91871 0.00000 0.00000 -0.00013 -0.00013 -0.91884 D33 1.15254 0.00000 0.00000 -0.00012 -0.00012 1.15242 D34 0.79490 -0.00000 0.00000 -0.00009 -0.00009 0.79482 D35 2.94012 -0.00000 0.00000 -0.00012 -0.00012 2.94000 D36 -1.27182 -0.00000 0.00000 -0.00011 -0.00011 -1.27192 D37 -1.04798 0.00000 0.00000 -0.00008 -0.00008 -1.04806 D38 1.09723 -0.00000 0.00000 -0.00011 -0.00011 1.09712 D39 -3.11470 0.00000 0.00000 -0.00010 -0.00010 -3.11480 D40 2.43217 0.00000 0.00000 0.00062 0.00062 2.43279 D41 -1.73591 0.00000 0.00000 0.00064 0.00064 -1.73527 D42 0.38490 0.00000 0.00000 0.00062 0.00062 0.38551 D43 1.02108 -0.00000 0.00000 0.00030 0.00030 1.02138 D44 -3.12084 0.00000 0.00000 0.00031 0.00031 -3.12052 D45 -0.97676 -0.00000 0.00000 0.00030 0.00030 -0.97646 D46 -3.09034 0.00000 0.00000 0.00030 0.00030 -3.09003 D47 -0.94907 0.00000 0.00000 0.00032 0.00032 -0.94875 D48 1.19500 0.00000 0.00000 0.00031 0.00031 1.19532 D49 -1.16883 0.00000 0.00000 0.00030 0.00030 -1.16853 D50 0.97244 0.00000 0.00000 0.00032 0.00032 0.97276 D51 3.11651 0.00000 0.00000 0.00031 0.00031 3.11682 D52 -1.04280 0.00000 0.00000 0.00064 0.00064 -1.04216 D53 1.04020 0.00000 0.00000 0.00063 0.00063 1.04083 D54 3.14054 0.00000 0.00000 0.00065 0.00065 3.14119 D55 1.08083 0.00000 0.00000 0.00066 0.00066 1.08149 D56 -3.11936 0.00000 0.00000 0.00066 0.00066 -3.11870 D57 -1.01902 0.00000 0.00000 0.00067 0.00067 -1.01835 D58 3.11486 0.00000 0.00000 0.00066 0.00066 3.11551 D59 -1.08533 0.00000 0.00000 0.00065 0.00065 -1.08468 D60 1.01501 0.00000 0.00000 0.00067 0.00067 1.01568 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002790 0.001800 NO RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-1.289288D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232885 -0.013546 -0.177304 2 1 0 -0.203953 -0.100877 0.916837 3 1 0 0.795272 -0.098585 -0.547591 4 6 0 -0.900274 1.283558 -0.623160 5 6 0 -0.312775 2.556445 -0.241023 6 6 0 -1.091112 3.765294 -0.698494 7 1 0 -0.658022 4.702219 -0.340057 8 1 0 -1.058442 3.741708 -1.797720 9 1 0 -2.139399 3.710495 -0.393401 10 6 0 1.186939 2.700218 -0.348150 11 1 0 1.527884 3.664259 0.035894 12 1 0 1.720787 1.902157 0.170769 13 1 0 1.445985 2.644656 -1.416213 14 1 0 -1.976487 1.273372 -0.412554 15 1 0 -0.786451 -0.875072 -0.568526 16 1 0 -0.843540 1.371167 -1.835420 17 8 0 -0.846311 1.589104 -3.337362 18 6 0 -2.060220 1.166906 -3.815484 19 1 0 -2.470543 1.850177 -4.604124 20 6 0 -2.027619 -0.249893 -4.434838 21 1 0 -1.678179 -0.952632 -3.663405 22 6 0 -3.373227 -0.718205 -4.997951 23 1 0 -4.143904 -0.739834 -4.215887 24 1 0 -3.729393 -0.042492 -5.786963 25 1 0 -3.313267 -1.725223 -5.428910 26 1 0 -1.263033 -0.260269 -5.225886 27 1 0 -2.866051 1.148096 -3.033949 28 17 0 -0.540380 2.768348 2.029166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098002 0.000000 3 H 1.096107 1.772852 0.000000 4 C 1.525344 2.184746 2.188813 0.000000 5 C 2.572023 2.900662 2.893257 1.453075 0.000000 6 C 3.909965 4.282946 4.302415 2.490203 1.508776 7 H 4.737686 4.985548 5.020244 3.438906 2.175626 8 H 4.172437 4.781677 4.443752 2.728940 2.093842 9 H 4.189269 4.470931 4.810941 2.734638 2.166011 10 C 3.067508 3.373559 2.833104 2.537521 1.510393 11 H 4.083138 4.236928 3.877650 3.463819 2.166093 12 H 2.758245 2.876350 2.318532 2.807660 2.175555 13 H 3.379281 3.962747 2.950136 2.826031 2.117095 14 H 2.179827 2.607243 3.095665 1.096673 2.107994 15 H 1.096229 1.773411 1.762163 2.162319 3.479503 16 H 2.244924 3.186049 2.550369 1.216745 2.056380 17 O 3.595935 4.622431 3.650467 2.731879 3.287511 18 C 4.238983 5.239071 4.520445 3.398532 4.214399 19 H 5.298803 6.278937 5.560456 4.316813 4.918478 20 C 4.626394 5.655828 4.806484 4.260430 5.329569 21 H 3.888914 4.886455 4.068863 3.853410 5.088286 22 C 5.796285 6.738702 6.129111 5.409375 6.535905 23 H 5.668661 6.502026 6.185713 5.246231 6.429818 24 H 6.610195 7.574501 6.922915 6.035493 7.013216 25 H 6.324394 7.250851 6.584324 6.162024 7.365447 26 H 5.158513 6.235391 5.113629 4.868272 5.803941 27 H 4.055046 4.924978 4.597985 3.113604 4.037710 28 Cl 3.563986 3.095627 4.079576 3.060875 2.291389 6 7 8 9 10 6 C 0.000000 7 H 1.092645 0.000000 8 H 1.099965 1.791005 0.000000 9 H 1.093156 1.783491 1.772443 0.000000 10 C 2.539024 2.722490 2.868395 3.476669 0.000000 11 H 2.721888 2.448854 3.171313 3.692614 1.092295 12 H 3.483343 3.709450 3.870790 4.299931 1.091409 13 H 2.864928 3.133453 2.760657 3.877774 1.100432 14 H 2.659949 3.674316 2.975597 2.442637 3.470922 15 H 4.652173 5.583446 4.785349 4.784199 4.089686 16 H 2.661905 3.656014 2.380561 3.038276 2.846260 17 O 3.429192 4.325596 2.655034 3.852179 3.782072 18 C 4.172100 5.152009 3.421189 4.264594 4.991742 19 H 4.563381 5.440739 3.667127 4.615260 5.675654 20 C 5.564084 6.570117 4.881247 5.659538 5.978089 21 H 5.603050 6.637974 5.089370 5.714053 5.704658 22 C 6.617789 7.645215 5.957393 6.506734 7.355363 23 H 6.479797 7.535873 5.954144 6.199586 7.430426 24 H 6.881299 7.849483 6.112954 6.760436 7.827736 25 H 7.580277 8.617353 6.939533 7.502090 8.102500 26 H 6.060692 6.990254 5.273519 6.315686 6.209601 27 H 3.931219 4.976368 3.394486 3.750520 5.103853 28 Cl 2.955898 3.060541 3.982571 3.051775 2.939371 11 12 13 14 15 11 H 0.000000 12 H 1.777752 0.000000 13 H 1.776208 1.773509 0.000000 14 H 4.265918 3.795454 3.821134 0.000000 15 H 5.130984 3.813897 4.253332 2.460960 0.000000 16 H 3.792590 3.298867 2.653193 1.821450 2.579510 17 O 4.617568 4.358324 3.171691 3.151426 3.707047 18 C 5.826180 5.543179 4.498191 3.405625 4.041646 19 H 6.388120 6.353704 5.112061 4.259818 5.152592 20 C 6.924567 6.316129 5.436583 4.301362 4.108493 21 H 6.728992 5.865465 5.267898 3.951216 3.221718 22 C 8.280487 7.715630 6.882040 5.190676 5.131843 23 H 8.345230 7.785723 7.109135 4.818302 4.959236 24 H 8.676671 8.305462 7.287575 5.804174 6.048651 25 H 9.074544 8.357991 7.605791 5.995197 5.543545 26 H 7.132844 6.534765 5.503723 5.101885 4.721876 27 H 5.921290 5.646053 4.842563 2.771052 3.807395 28 Cl 3.008904 3.052343 3.978892 3.203022 4.481413 16 17 18 19 20 16 H 0.000000 17 O 1.517674 0.000000 18 C 2.332956 1.371286 0.000000 19 H 3.246892 2.076288 1.121239 0.000000 20 C 3.284334 2.445782 1.546603 2.152936 0.000000 21 H 3.072164 2.694203 2.159057 3.060806 1.100482 22 C 4.557015 3.803489 2.583768 2.750731 1.532015 23 H 4.584250 4.131571 2.852669 3.107897 2.183264 24 H 5.093256 4.120049 2.852281 2.562422 2.183413 25 H 5.347930 4.630897 3.540859 3.764830 2.194919 26 H 3.785870 2.675884 2.159066 2.509711 1.100208 27 H 2.361520 2.089473 1.122727 1.764878 2.149379 28 Cl 4.120564 5.503075 6.247757 6.969153 7.287317 21 22 23 24 25 21 H 0.000000 22 C 2.170059 0.000000 23 H 2.535808 1.098196 0.000000 24 H 3.089552 1.098172 1.768158 0.000000 25 H 2.527335 1.097000 1.769852 1.770014 0.000000 26 H 1.758710 2.171307 3.090226 2.538733 2.527997 27 H 2.494056 2.756376 2.567911 3.121209 3.767202 28 Cl 6.895334 8.340349 8.018317 8.897330 9.138051 26 27 28 26 H 0.000000 27 H 3.059043 0.000000 28 Cl 7.894968 5.802507 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.583331 1.951247 0.582592 2 1 0 1.477691 2.511600 0.279716 3 1 0 0.592173 1.871312 1.675745 4 6 0 0.515807 0.585978 -0.094281 5 6 0 1.569046 -0.384734 0.150323 6 6 0 1.416725 -1.676608 -0.614048 7 1 0 2.257124 -2.357135 -0.457568 8 1 0 0.493351 -2.139213 -0.235500 9 1 0 1.288009 -1.499961 -1.685131 10 6 0 2.057446 -0.551133 1.569853 11 1 0 2.898769 -1.245335 1.627876 12 1 0 2.347430 0.397375 2.025281 13 1 0 1.225335 -0.969819 2.155723 14 1 0 0.316451 0.680784 -1.168506 15 1 0 -0.295030 2.548852 0.312283 16 1 0 -0.448184 -0.026071 0.325939 17 8 0 -1.622392 -0.883070 0.761968 18 6 0 -2.619932 -0.722506 -0.165156 19 1 0 -3.141778 -1.685901 -0.403323 20 6 0 -3.717979 0.277040 0.267489 21 1 0 -3.239756 1.249938 0.456784 22 6 0 -4.851737 0.440721 -0.749797 23 1 0 -4.469318 0.799424 -1.714744 24 1 0 -5.358299 -0.515696 -0.935926 25 1 0 -5.611679 1.155487 -0.410671 26 1 0 -4.123352 -0.056923 1.234235 27 1 0 -2.248948 -0.366798 -1.163333 28 17 0 3.488406 0.423095 -0.805675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9420698 0.3712070 0.3574225 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 628.2350333129 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.65D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000093 -0.000012 -0.000014 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12829872. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1556 236. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1408 873. Error on total polarization charges = 0.01100 SCF Done: E(RB3LYP) = -851.193653192 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004175 0.000000812 0.000002504 2 1 -0.000008163 -0.000000015 0.000002939 3 1 -0.000003207 0.000001818 0.000005853 4 6 -0.000005542 0.000000545 0.000002692 5 6 -0.000008234 0.000000462 0.000003453 6 6 -0.000007432 -0.000000398 0.000001692 7 1 -0.000009691 -0.000000046 0.000002247 8 1 -0.000003287 0.000000814 0.000000993 9 1 -0.000008117 -0.000001317 -0.000002625 10 6 -0.000007046 0.000002910 0.000007585 11 1 -0.000009914 0.000002704 0.000009985 12 1 -0.000007759 0.000002400 0.000009758 13 1 -0.000002374 0.000003317 0.000009785 14 1 -0.000005895 -0.000001848 -0.000005183 15 1 -0.000002483 0.000000237 0.000002078 16 1 0.000001194 -0.000002479 -0.000000883 17 8 0.000003349 0.000000691 0.000001755 18 6 0.000006554 0.000000195 -0.000003140 19 1 0.000008743 -0.000001076 -0.000004718 20 6 0.000010484 0.000000396 -0.000002884 21 1 0.000009173 -0.000001130 -0.000003594 22 6 0.000012541 -0.000001669 -0.000008191 23 1 0.000010165 -0.000002604 -0.000011042 24 1 0.000015102 -0.000002429 -0.000009648 25 1 0.000015535 -0.000001791 -0.000007949 26 1 0.000012675 0.000000722 -0.000000957 27 1 0.000003467 -0.000001560 -0.000005787 28 17 -0.000015662 0.000000338 0.000003285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015662 RMS 0.000006107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003599 RMS 0.000000701 Search for a saddle point. Step number 29 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 15 16 17 18 19 20 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02234 0.00157 0.00202 0.00288 0.00304 Eigenvalues --- 0.00374 0.00425 0.00592 0.00901 0.01664 Eigenvalues --- 0.02447 0.02807 0.03300 0.03942 0.04283 Eigenvalues --- 0.04324 0.04393 0.04674 0.04676 0.04693 Eigenvalues --- 0.04743 0.04792 0.05028 0.05310 0.05339 Eigenvalues --- 0.05409 0.05853 0.06190 0.06376 0.06827 Eigenvalues --- 0.07307 0.07906 0.10245 0.10333 0.10932 Eigenvalues --- 0.12190 0.12306 0.12543 0.12802 0.13138 Eigenvalues --- 0.13244 0.14119 0.14292 0.14450 0.14873 Eigenvalues --- 0.15316 0.15634 0.15977 0.17248 0.17524 Eigenvalues --- 0.18604 0.19216 0.21335 0.23570 0.25412 Eigenvalues --- 0.26496 0.27100 0.29595 0.29866 0.30281 Eigenvalues --- 0.31337 0.32000 0.32952 0.33113 0.33158 Eigenvalues --- 0.33194 0.33245 0.33368 0.33512 0.33577 Eigenvalues --- 0.34307 0.34453 0.34535 0.34749 0.35057 Eigenvalues --- 0.35378 0.37885 0.41933 Eigenvectors required to have negative eigenvalues: R17 R10 R7 R5 D13 1 -0.62471 0.59907 0.26555 -0.12350 0.11799 D11 A50 D34 D35 D36 1 -0.11111 0.09960 -0.08132 -0.08065 -0.07919 RFO step: Lambda0=3.158730742D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R2 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 R3 2.88248 0.00000 0.00000 0.00000 0.00000 2.88249 R4 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 R5 2.74591 0.00000 0.00000 0.00001 0.00001 2.74592 R6 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 R7 2.29932 0.00000 0.00000 -0.00000 -0.00000 2.29931 R8 2.85117 0.00000 0.00000 -0.00000 -0.00000 2.85117 R9 2.85423 0.00000 0.00000 0.00000 0.00000 2.85423 R10 4.33010 0.00000 0.00000 -0.00002 -0.00002 4.33008 R11 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R12 2.07863 -0.00000 0.00000 -0.00000 -0.00000 2.07863 R13 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R14 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R15 2.06246 0.00000 0.00000 0.00000 0.00000 2.06246 R16 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07951 R17 2.86799 -0.00000 0.00000 0.00003 0.00003 2.86802 R18 2.59136 0.00000 0.00000 -0.00000 -0.00000 2.59135 R19 2.11883 -0.00000 0.00000 0.00000 0.00000 2.11883 R20 2.92266 0.00000 0.00000 0.00000 0.00000 2.92266 R21 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 R22 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 R23 2.89509 0.00000 0.00000 0.00000 0.00000 2.89509 R24 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 R25 2.07529 -0.00000 0.00000 0.00000 0.00000 2.07529 R26 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 R27 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A1 1.88152 -0.00000 0.00000 0.00000 0.00000 1.88152 A2 1.95027 0.00000 0.00000 -0.00000 -0.00000 1.95027 A3 1.88223 -0.00000 0.00000 -0.00001 -0.00001 1.88222 A4 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A5 1.86725 0.00000 0.00000 0.00000 0.00000 1.86726 A6 1.92095 0.00000 0.00000 0.00000 0.00000 1.92096 A7 2.08420 -0.00000 0.00000 -0.00002 -0.00002 2.08419 A8 1.94479 0.00000 0.00000 0.00000 0.00000 1.94480 A9 1.90927 0.00000 0.00000 0.00000 0.00000 1.90928 A10 1.93307 0.00000 0.00000 0.00001 0.00001 1.93308 A11 1.75187 0.00000 0.00000 0.00002 0.00002 1.75190 A12 1.81085 -0.00000 0.00000 -0.00002 -0.00002 1.81084 A13 1.99714 0.00000 0.00000 0.00001 0.00001 1.99715 A14 2.05577 0.00000 0.00000 -0.00000 -0.00000 2.05577 A15 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A16 1.99814 -0.00000 0.00000 -0.00001 -0.00001 1.99813 A17 1.74677 -0.00000 0.00000 -0.00001 -0.00001 1.74676 A18 1.73158 0.00000 0.00000 0.00000 0.00000 1.73159 A19 1.96393 -0.00000 0.00000 -0.00000 -0.00000 1.96393 A20 1.84471 0.00000 0.00000 0.00001 0.00001 1.84472 A21 1.94971 0.00000 0.00000 0.00000 0.00000 1.94971 A22 1.91181 -0.00000 0.00000 -0.00001 -0.00001 1.91180 A23 1.90872 -0.00000 0.00000 -0.00000 -0.00000 1.90872 A24 1.88211 -0.00000 0.00000 0.00000 0.00000 1.88212 A25 1.94873 -0.00000 0.00000 -0.00000 -0.00000 1.94873 A26 1.96314 0.00000 0.00000 -0.00000 -0.00000 1.96314 A27 1.87316 0.00000 0.00000 0.00001 0.00001 1.87317 A28 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A29 1.88845 -0.00000 0.00000 -0.00000 -0.00000 1.88844 A30 1.88537 -0.00000 0.00000 -0.00000 -0.00000 1.88536 A31 1.87807 0.00000 0.00000 0.00001 0.00001 1.87808 A32 1.96229 -0.00000 0.00000 0.00000 0.00000 1.96230 A33 1.98560 0.00000 0.00000 0.00000 0.00000 1.98560 A34 1.97994 -0.00000 0.00000 0.00000 0.00000 1.97994 A35 1.85906 -0.00000 0.00000 -0.00000 -0.00000 1.85906 A36 1.81024 0.00000 0.00000 -0.00000 -0.00000 1.81024 A37 1.85307 0.00000 0.00000 -0.00000 -0.00000 1.85307 A38 1.88699 0.00000 0.00000 0.00001 0.00001 1.88700 A39 1.99184 -0.00000 0.00000 -0.00000 -0.00000 1.99183 A40 1.88727 0.00000 0.00000 0.00000 0.00000 1.88727 A41 1.91916 -0.00000 0.00000 0.00000 0.00000 1.91916 A42 1.85180 -0.00000 0.00000 -0.00000 -0.00000 1.85180 A43 1.92115 0.00000 0.00000 -0.00000 -0.00000 1.92114 A44 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93975 A45 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A46 1.95735 -0.00000 0.00000 0.00000 0.00000 1.95735 A47 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A48 1.87553 0.00000 0.00000 -0.00000 -0.00000 1.87553 A49 1.87581 -0.00000 0.00000 -0.00000 -0.00000 1.87581 A50 3.06558 -0.00000 0.00000 -0.00005 -0.00005 3.06552 A51 3.18585 0.00000 0.00000 0.00005 0.00005 3.18590 D1 1.07491 -0.00000 0.00000 -0.00013 -0.00013 1.07478 D2 -1.21452 -0.00000 0.00000 -0.00013 -0.00013 -1.21465 D3 3.07658 0.00000 0.00000 -0.00011 -0.00011 3.07648 D4 -1.04055 -0.00000 0.00000 -0.00013 -0.00013 -1.04068 D5 2.95320 -0.00000 0.00000 -0.00013 -0.00013 2.95307 D6 0.96112 0.00000 0.00000 -0.00011 -0.00011 0.96101 D7 -3.11751 -0.00000 0.00000 -0.00014 -0.00014 -3.11765 D8 0.87625 -0.00000 0.00000 -0.00014 -0.00014 0.87611 D9 -1.11584 0.00000 0.00000 -0.00012 -0.00012 -1.11595 D10 -3.10440 0.00000 0.00000 0.00005 0.00005 -3.10435 D11 0.75405 0.00000 0.00000 0.00005 0.00005 0.75410 D12 -1.18112 0.00000 0.00000 0.00005 0.00005 -1.18107 D13 -0.80982 0.00000 0.00000 0.00004 0.00004 -0.80978 D14 3.04862 0.00000 0.00000 0.00004 0.00004 3.04866 D15 1.11346 0.00000 0.00000 0.00004 0.00004 1.11350 D16 1.09503 0.00000 0.00000 0.00004 0.00004 1.09507 D17 -1.32971 0.00000 0.00000 0.00003 0.00003 -1.32968 D18 3.01831 -0.00000 0.00000 0.00003 0.00003 3.01834 D19 1.70271 0.00000 0.00000 0.00010 0.00010 1.70281 D20 -2.36526 0.00000 0.00000 0.00010 0.00010 -2.36515 D21 -0.38184 0.00000 0.00000 0.00010 0.00010 -0.38174 D22 3.07674 -0.00000 0.00000 0.00001 0.00001 3.07675 D23 -1.12056 -0.00000 0.00000 0.00000 0.00000 -1.12056 D24 0.92186 0.00000 0.00000 0.00001 0.00001 0.92188 D25 -0.75764 0.00000 0.00000 0.00001 0.00001 -0.75763 D26 1.32824 0.00000 0.00000 0.00001 0.00001 1.32824 D27 -2.91252 0.00000 0.00000 0.00002 0.00002 -2.91251 D28 1.07582 -0.00000 0.00000 0.00001 0.00001 1.07583 D29 -3.12149 -0.00000 0.00000 0.00000 0.00000 -3.12149 D30 -1.07906 0.00000 0.00000 0.00001 0.00001 -1.07905 D31 -3.06402 0.00000 0.00000 0.00006 0.00006 -3.06396 D32 -0.91884 0.00000 0.00000 0.00006 0.00006 -0.91879 D33 1.15242 0.00000 0.00000 0.00006 0.00006 1.15248 D34 0.79482 -0.00000 0.00000 0.00005 0.00005 0.79487 D35 2.94000 -0.00000 0.00000 0.00005 0.00005 2.94005 D36 -1.27192 -0.00000 0.00000 0.00005 0.00005 -1.27188 D37 -1.04806 0.00000 0.00000 0.00006 0.00006 -1.04801 D38 1.09712 0.00000 0.00000 0.00005 0.00005 1.09717 D39 -3.11480 0.00000 0.00000 0.00006 0.00006 -3.11475 D40 2.43279 -0.00000 0.00000 -0.00000 -0.00000 2.43279 D41 -1.73527 -0.00000 0.00000 -0.00001 -0.00001 -1.73528 D42 0.38551 0.00000 0.00000 -0.00001 -0.00001 0.38551 D43 1.02138 -0.00000 0.00000 -0.00000 -0.00000 1.02137 D44 -3.12052 -0.00000 0.00000 0.00000 0.00000 -3.12052 D45 -0.97646 -0.00000 0.00000 -0.00000 -0.00000 -0.97646 D46 -3.09003 -0.00000 0.00000 -0.00000 -0.00000 -3.09003 D47 -0.94875 -0.00000 0.00000 0.00000 0.00000 -0.94874 D48 1.19532 -0.00000 0.00000 -0.00000 -0.00000 1.19531 D49 -1.16853 -0.00000 0.00000 -0.00000 -0.00000 -1.16853 D50 0.97276 -0.00000 0.00000 0.00000 0.00000 0.97276 D51 3.11682 -0.00000 0.00000 -0.00001 -0.00001 3.11681 D52 -1.04216 0.00000 0.00000 0.00013 0.00013 -1.04203 D53 1.04083 0.00000 0.00000 0.00013 0.00013 1.04097 D54 3.14119 0.00000 0.00000 0.00014 0.00014 3.14132 D55 1.08149 0.00000 0.00000 0.00014 0.00014 1.08163 D56 -3.11870 0.00000 0.00000 0.00014 0.00014 -3.11856 D57 -1.01835 0.00000 0.00000 0.00015 0.00015 -1.01820 D58 3.11551 0.00000 0.00000 0.00014 0.00014 3.11565 D59 -1.08468 0.00000 0.00000 0.00014 0.00014 -1.08454 D60 1.01568 0.00000 0.00000 0.00014 0.00014 1.01582 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000429 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-9.093944D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5253 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0962 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4531 -DE/DX = 0.0 ! ! R6 R(4,14) 1.0967 -DE/DX = 0.0 ! ! R7 R(4,16) 1.2167 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5088 -DE/DX = 0.0 ! ! R9 R(5,10) 1.5104 -DE/DX = 0.0 ! ! R10 R(5,28) 2.2914 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R12 R(6,8) 1.1 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0932 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0923 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0914 -DE/DX = 0.0 ! ! R16 R(10,13) 1.1004 -DE/DX = 0.0 ! ! R17 R(16,17) 1.5177 -DE/DX = 0.0 ! ! R18 R(17,18) 1.3713 -DE/DX = 0.0 ! ! R19 R(18,19) 1.1212 -DE/DX = 0.0 ! ! R20 R(18,20) 1.5466 -DE/DX = 0.0 ! ! R21 R(18,27) 1.1227 -DE/DX = 0.0 ! ! R22 R(20,21) 1.1005 -DE/DX = 0.0 ! ! R23 R(20,22) 1.532 -DE/DX = 0.0 ! ! R24 R(20,26) 1.1002 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0982 -DE/DX = 0.0 ! ! R26 R(22,24) 1.0982 -DE/DX = 0.0 ! ! R27 R(22,25) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.803 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.7424 -DE/DX = 0.0 ! ! A3 A(2,1,15) 107.8439 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.1875 -DE/DX = 0.0 ! ! A5 A(3,1,15) 106.9858 -DE/DX = 0.0 ! ! A6 A(4,1,15) 110.0626 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.4161 -DE/DX = 0.0 ! ! A8 A(1,4,14) 111.4284 -DE/DX = 0.0 ! ! A9 A(1,4,16) 109.3932 -DE/DX = 0.0 ! ! A10 A(5,4,14) 110.7569 -DE/DX = 0.0 ! ! A11 A(5,4,16) 100.375 -DE/DX = 0.0 ! ! A12 A(14,4,16) 103.7543 -DE/DX = 0.0 ! ! A13 A(4,5,6) 114.4277 -DE/DX = 0.0 ! ! A14 A(4,5,10) 117.7871 -DE/DX = 0.0 ! ! A15 A(4,5,28) 107.5418 -DE/DX = 0.0 ! ! A16 A(6,5,10) 114.4849 -DE/DX = 0.0 ! ! A17 A(6,5,28) 100.0825 -DE/DX = 0.0 ! ! A18 A(10,5,28) 99.2125 -DE/DX = 0.0 ! ! A19 A(5,6,7) 112.5248 -DE/DX = 0.0 ! ! A20 A(5,6,8) 105.6941 -DE/DX = 0.0 ! ! A21 A(5,6,9) 111.7102 -DE/DX = 0.0 ! ! A22 A(7,6,8) 109.5384 -DE/DX = 0.0 ! ! A23 A(7,6,9) 109.3616 -DE/DX = 0.0 ! ! A24 A(8,6,9) 107.8372 -DE/DX = 0.0 ! ! A25 A(5,10,11) 111.6542 -DE/DX = 0.0 ! ! A26 A(5,10,12) 112.4795 -DE/DX = 0.0 ! ! A27 A(5,10,13) 107.324 -DE/DX = 0.0 ! ! A28 A(11,10,12) 108.9969 -DE/DX = 0.0 ! ! A29 A(11,10,13) 108.2001 -DE/DX = 0.0 ! ! A30 A(12,10,13) 108.0235 -DE/DX = 0.0 ! ! A31 A(16,17,18) 107.6052 -DE/DX = 0.0 ! ! A32 A(17,18,19) 112.4312 -DE/DX = 0.0 ! ! A33 A(17,18,20) 113.7666 -DE/DX = 0.0 ! ! A34 A(17,18,27) 113.442 -DE/DX = 0.0 ! ! A35 A(19,18,20) 106.5163 -DE/DX = 0.0 ! ! A36 A(19,18,27) 103.7192 -DE/DX = 0.0 ! ! A37 A(20,18,27) 106.1733 -DE/DX = 0.0 ! ! A38 A(18,20,21) 108.1166 -DE/DX = 0.0 ! ! A39 A(18,20,22) 114.1237 -DE/DX = 0.0 ! ! A40 A(18,20,26) 108.1327 -DE/DX = 0.0 ! ! A41 A(21,20,22) 109.9596 -DE/DX = 0.0 ! ! A42 A(21,20,26) 106.1005 -DE/DX = 0.0 ! ! A43 A(22,20,26) 110.0737 -DE/DX = 0.0 ! ! A44 A(20,22,23) 111.1398 -DE/DX = 0.0 ! ! A45 A(20,22,24) 111.1531 -DE/DX = 0.0 ! ! A46 A(20,22,25) 112.148 -DE/DX = 0.0 ! ! A47 A(23,22,24) 107.2277 -DE/DX = 0.0 ! ! A48 A(23,22,25) 107.4601 -DE/DX = 0.0 ! ! A49 A(24,22,25) 107.4761 -DE/DX = 0.0 ! ! A50 L(4,16,17,6,-1) 175.6447 -DE/DX = 0.0 ! ! A51 L(4,16,17,6,-2) 182.5357 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 61.588 -DE/DX = 0.0 ! ! D2 D(2,1,4,14) -69.5868 -DE/DX = 0.0 ! ! D3 D(2,1,4,16) 176.2752 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -59.6191 -DE/DX = 0.0 ! ! D5 D(3,1,4,14) 169.2061 -DE/DX = 0.0 ! ! D6 D(3,1,4,16) 55.0681 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) -178.62 -DE/DX = 0.0 ! ! D8 D(15,1,4,14) 50.2052 -DE/DX = 0.0 ! ! D9 D(15,1,4,16) -63.9328 -DE/DX = 0.0 ! ! D10 D(1,4,5,6) -177.8687 -DE/DX = 0.0 ! ! D11 D(1,4,5,10) 43.2038 -DE/DX = 0.0 ! ! D12 D(1,4,5,28) -67.673 -DE/DX = 0.0 ! ! D13 D(14,4,5,6) -46.3993 -DE/DX = 0.0 ! ! D14 D(14,4,5,10) 174.6732 -DE/DX = 0.0 ! ! D15 D(14,4,5,28) 63.7964 -DE/DX = 0.0 ! ! D16 D(16,4,5,6) 62.7407 -DE/DX = 0.0 ! ! D17 D(16,4,5,10) -76.1867 -DE/DX = 0.0 ! ! D18 D(16,4,5,28) 172.9365 -DE/DX = 0.0 ! ! D19 D(1,4,17,18) 97.5583 -DE/DX = 0.0 ! ! D20 D(5,4,17,18) -135.5193 -DE/DX = 0.0 ! ! D21 D(14,4,17,18) -21.8776 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 176.2843 -DE/DX = 0.0 ! ! D23 D(4,5,6,8) -64.2036 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 52.8188 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -43.4098 -DE/DX = 0.0 ! ! D26 D(10,5,6,8) 76.1023 -DE/DX = 0.0 ! ! D27 D(10,5,6,9) -166.8752 -DE/DX = 0.0 ! ! D28 D(28,5,6,7) 61.6397 -DE/DX = 0.0 ! ! D29 D(28,5,6,8) -178.8483 -DE/DX = 0.0 ! ! D30 D(28,5,6,9) -61.8258 -DE/DX = 0.0 ! ! D31 D(4,5,10,11) -175.5555 -DE/DX = 0.0 ! ! D32 D(4,5,10,12) -52.6457 -DE/DX = 0.0 ! ! D33 D(4,5,10,13) 66.0289 -DE/DX = 0.0 ! ! D34 D(6,5,10,11) 45.5397 -DE/DX = 0.0 ! ! D35 D(6,5,10,12) 168.4496 -DE/DX = 0.0 ! ! D36 D(6,5,10,13) -72.8758 -DE/DX = 0.0 ! ! D37 D(28,5,10,11) -60.0496 -DE/DX = 0.0 ! ! D38 D(28,5,10,12) 62.8603 -DE/DX = 0.0 ! ! D39 D(28,5,10,13) -178.4651 -DE/DX = 0.0 ! ! D40 D(16,17,18,19) 139.3888 -DE/DX = 0.0 ! ! D41 D(16,17,18,20) -99.4237 -DE/DX = 0.0 ! ! D42 D(16,17,18,27) 22.0883 -DE/DX = 0.0 ! ! D43 D(17,18,20,21) 58.5205 -DE/DX = 0.0 ! ! D44 D(17,18,20,22) -178.7928 -DE/DX = 0.0 ! ! D45 D(17,18,20,26) -55.9471 -DE/DX = 0.0 ! ! D46 D(19,18,20,21) -177.0458 -DE/DX = 0.0 ! ! D47 D(19,18,20,22) -54.3591 -DE/DX = 0.0 ! ! D48 D(19,18,20,26) 68.4866 -DE/DX = 0.0 ! ! D49 D(27,18,20,21) -66.9518 -DE/DX = 0.0 ! ! D50 D(27,18,20,22) 55.7349 -DE/DX = 0.0 ! ! D51 D(27,18,20,26) 178.5806 -DE/DX = 0.0 ! ! D52 D(18,20,22,23) -59.7114 -DE/DX = 0.0 ! ! D53 D(18,20,22,24) 59.6354 -DE/DX = 0.0 ! ! D54 D(18,20,22,25) 179.9768 -DE/DX = 0.0 ! ! D55 D(21,20,22,23) 61.9646 -DE/DX = 0.0 ! ! D56 D(21,20,22,24) -178.6886 -DE/DX = 0.0 ! ! D57 D(21,20,22,25) -58.3471 -DE/DX = 0.0 ! ! D58 D(26,20,22,23) 178.5058 -DE/DX = 0.0 ! ! D59 D(26,20,22,24) -62.1474 -DE/DX = 0.0 ! ! D60 D(26,20,22,25) 58.1941 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232885 -0.013546 -0.177304 2 1 0 -0.203953 -0.100877 0.916837 3 1 0 0.795272 -0.098585 -0.547591 4 6 0 -0.900274 1.283558 -0.623160 5 6 0 -0.312775 2.556445 -0.241023 6 6 0 -1.091112 3.765294 -0.698494 7 1 0 -0.658022 4.702219 -0.340057 8 1 0 -1.058442 3.741708 -1.797720 9 1 0 -2.139399 3.710495 -0.393401 10 6 0 1.186939 2.700218 -0.348150 11 1 0 1.527884 3.664259 0.035894 12 1 0 1.720787 1.902157 0.170769 13 1 0 1.445985 2.644656 -1.416213 14 1 0 -1.976487 1.273372 -0.412554 15 1 0 -0.786451 -0.875072 -0.568526 16 1 0 -0.843540 1.371167 -1.835420 17 8 0 -0.846311 1.589104 -3.337362 18 6 0 -2.060220 1.166906 -3.815484 19 1 0 -2.470543 1.850177 -4.604124 20 6 0 -2.027619 -0.249893 -4.434838 21 1 0 -1.678179 -0.952632 -3.663405 22 6 0 -3.373227 -0.718205 -4.997951 23 1 0 -4.143904 -0.739834 -4.215887 24 1 0 -3.729393 -0.042492 -5.786963 25 1 0 -3.313267 -1.725223 -5.428910 26 1 0 -1.263033 -0.260269 -5.225886 27 1 0 -2.866051 1.148096 -3.033949 28 17 0 -0.540380 2.768348 2.029166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098002 0.000000 3 H 1.096107 1.772852 0.000000 4 C 1.525344 2.184746 2.188813 0.000000 5 C 2.572023 2.900662 2.893257 1.453075 0.000000 6 C 3.909965 4.282946 4.302415 2.490203 1.508776 7 H 4.737686 4.985548 5.020244 3.438906 2.175626 8 H 4.172437 4.781677 4.443752 2.728940 2.093842 9 H 4.189269 4.470931 4.810941 2.734638 2.166011 10 C 3.067508 3.373559 2.833104 2.537521 1.510393 11 H 4.083138 4.236928 3.877650 3.463819 2.166093 12 H 2.758245 2.876350 2.318532 2.807660 2.175555 13 H 3.379281 3.962747 2.950136 2.826031 2.117095 14 H 2.179827 2.607243 3.095665 1.096673 2.107994 15 H 1.096229 1.773411 1.762163 2.162319 3.479503 16 H 2.244924 3.186049 2.550369 1.216745 2.056380 17 O 3.595935 4.622431 3.650467 2.731879 3.287511 18 C 4.238983 5.239071 4.520445 3.398532 4.214399 19 H 5.298803 6.278937 5.560456 4.316813 4.918478 20 C 4.626394 5.655828 4.806484 4.260430 5.329569 21 H 3.888914 4.886455 4.068863 3.853410 5.088286 22 C 5.796285 6.738702 6.129111 5.409375 6.535905 23 H 5.668661 6.502026 6.185713 5.246231 6.429818 24 H 6.610195 7.574501 6.922915 6.035493 7.013216 25 H 6.324394 7.250851 6.584324 6.162024 7.365447 26 H 5.158513 6.235391 5.113629 4.868272 5.803941 27 H 4.055046 4.924978 4.597985 3.113604 4.037710 28 Cl 3.563986 3.095627 4.079576 3.060875 2.291389 6 7 8 9 10 6 C 0.000000 7 H 1.092645 0.000000 8 H 1.099965 1.791005 0.000000 9 H 1.093156 1.783491 1.772443 0.000000 10 C 2.539024 2.722490 2.868395 3.476669 0.000000 11 H 2.721888 2.448854 3.171313 3.692614 1.092295 12 H 3.483343 3.709450 3.870790 4.299931 1.091409 13 H 2.864928 3.133453 2.760657 3.877774 1.100432 14 H 2.659949 3.674316 2.975597 2.442637 3.470922 15 H 4.652173 5.583446 4.785349 4.784199 4.089686 16 H 2.661905 3.656014 2.380561 3.038276 2.846260 17 O 3.429192 4.325596 2.655034 3.852179 3.782072 18 C 4.172100 5.152009 3.421189 4.264594 4.991742 19 H 4.563381 5.440739 3.667127 4.615260 5.675654 20 C 5.564084 6.570117 4.881247 5.659538 5.978089 21 H 5.603050 6.637974 5.089370 5.714053 5.704658 22 C 6.617789 7.645215 5.957393 6.506734 7.355363 23 H 6.479797 7.535873 5.954144 6.199586 7.430426 24 H 6.881299 7.849483 6.112954 6.760436 7.827736 25 H 7.580277 8.617353 6.939533 7.502090 8.102500 26 H 6.060692 6.990254 5.273519 6.315686 6.209601 27 H 3.931219 4.976368 3.394486 3.750520 5.103853 28 Cl 2.955898 3.060541 3.982571 3.051775 2.939371 11 12 13 14 15 11 H 0.000000 12 H 1.777752 0.000000 13 H 1.776208 1.773509 0.000000 14 H 4.265918 3.795454 3.821134 0.000000 15 H 5.130984 3.813897 4.253332 2.460960 0.000000 16 H 3.792590 3.298867 2.653193 1.821450 2.579510 17 O 4.617568 4.358324 3.171691 3.151426 3.707047 18 C 5.826180 5.543179 4.498191 3.405625 4.041646 19 H 6.388120 6.353704 5.112061 4.259818 5.152592 20 C 6.924567 6.316129 5.436583 4.301362 4.108493 21 H 6.728992 5.865465 5.267898 3.951216 3.221718 22 C 8.280487 7.715630 6.882040 5.190676 5.131843 23 H 8.345230 7.785723 7.109135 4.818302 4.959236 24 H 8.676671 8.305462 7.287575 5.804174 6.048651 25 H 9.074544 8.357991 7.605791 5.995197 5.543545 26 H 7.132844 6.534765 5.503723 5.101885 4.721876 27 H 5.921290 5.646053 4.842563 2.771052 3.807395 28 Cl 3.008904 3.052343 3.978892 3.203022 4.481413 16 17 18 19 20 16 H 0.000000 17 O 1.517674 0.000000 18 C 2.332956 1.371286 0.000000 19 H 3.246892 2.076288 1.121239 0.000000 20 C 3.284334 2.445782 1.546603 2.152936 0.000000 21 H 3.072164 2.694203 2.159057 3.060806 1.100482 22 C 4.557015 3.803489 2.583768 2.750731 1.532015 23 H 4.584250 4.131571 2.852669 3.107897 2.183264 24 H 5.093256 4.120049 2.852281 2.562422 2.183413 25 H 5.347930 4.630897 3.540859 3.764830 2.194919 26 H 3.785870 2.675884 2.159066 2.509711 1.100208 27 H 2.361520 2.089473 1.122727 1.764878 2.149379 28 Cl 4.120564 5.503075 6.247757 6.969153 7.287317 21 22 23 24 25 21 H 0.000000 22 C 2.170059 0.000000 23 H 2.535808 1.098196 0.000000 24 H 3.089552 1.098172 1.768158 0.000000 25 H 2.527335 1.097000 1.769852 1.770014 0.000000 26 H 1.758710 2.171307 3.090226 2.538733 2.527997 27 H 2.494056 2.756376 2.567911 3.121209 3.767202 28 Cl 6.895334 8.340349 8.018317 8.897330 9.138051 26 27 28 26 H 0.000000 27 H 3.059043 0.000000 28 Cl 7.894968 5.802507 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.583331 1.951247 0.582592 2 1 0 1.477691 2.511600 0.279716 3 1 0 0.592173 1.871312 1.675745 4 6 0 0.515807 0.585978 -0.094281 5 6 0 1.569046 -0.384734 0.150323 6 6 0 1.416725 -1.676608 -0.614048 7 1 0 2.257124 -2.357135 -0.457568 8 1 0 0.493351 -2.139213 -0.235500 9 1 0 1.288009 -1.499961 -1.685131 10 6 0 2.057446 -0.551133 1.569853 11 1 0 2.898769 -1.245335 1.627876 12 1 0 2.347430 0.397375 2.025281 13 1 0 1.225335 -0.969819 2.155723 14 1 0 0.316451 0.680784 -1.168506 15 1 0 -0.295030 2.548852 0.312283 16 1 0 -0.448184 -0.026071 0.325939 17 8 0 -1.622392 -0.883070 0.761968 18 6 0 -2.619932 -0.722506 -0.165156 19 1 0 -3.141778 -1.685901 -0.403323 20 6 0 -3.717979 0.277040 0.267489 21 1 0 -3.239756 1.249938 0.456784 22 6 0 -4.851737 0.440721 -0.749797 23 1 0 -4.469318 0.799424 -1.714744 24 1 0 -5.358299 -0.515696 -0.935926 25 1 0 -5.611679 1.155487 -0.410671 26 1 0 -4.123352 -0.056923 1.234235 27 1 0 -2.248948 -0.366798 -1.163333 28 17 0 3.488406 0.423095 -0.805675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9420698 0.3712070 0.3574225 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.45948 -19.01691 -10.24058 -10.17474 -10.17358 Alpha occ. eigenvalues -- -10.16889 -10.16052 -10.15808 -10.14815 -10.14700 Alpha occ. eigenvalues -- -9.37379 -7.13432 -7.13006 -7.13002 -0.88025 Alpha occ. eigenvalues -- -0.81498 -0.73620 -0.72233 -0.71128 -0.68710 Alpha occ. eigenvalues -- -0.62060 -0.61426 -0.54034 -0.51159 -0.44865 Alpha occ. eigenvalues -- -0.44617 -0.43179 -0.42189 -0.40007 -0.39187 Alpha occ. eigenvalues -- -0.38452 -0.37577 -0.36959 -0.36447 -0.35658 Alpha occ. eigenvalues -- -0.33166 -0.32683 -0.32063 -0.31527 -0.30492 Alpha occ. eigenvalues -- -0.29500 -0.26089 -0.24983 -0.24908 -0.16345 Alpha occ. eigenvalues -- -0.15581 Alpha virt. eigenvalues -- -0.02013 0.09831 0.11462 0.13195 0.14215 Alpha virt. eigenvalues -- 0.15491 0.16393 0.16690 0.17177 0.17535 Alpha virt. eigenvalues -- 0.18404 0.18810 0.19572 0.19845 0.20418 Alpha virt. eigenvalues -- 0.21613 0.22171 0.23263 0.24998 0.26371 Alpha virt. eigenvalues -- 0.26627 0.27276 0.29332 0.30041 0.31363 Alpha virt. eigenvalues -- 0.35011 0.40653 0.47277 0.48171 0.49825 Alpha virt. eigenvalues -- 0.50407 0.51594 0.55361 0.55802 0.57270 Alpha virt. eigenvalues -- 0.57355 0.59317 0.60004 0.60937 0.62985 Alpha virt. eigenvalues -- 0.64820 0.65892 0.67357 0.70180 0.72028 Alpha virt. eigenvalues -- 0.72476 0.73952 0.75507 0.76996 0.77616 Alpha virt. eigenvalues -- 0.78861 0.82637 0.84667 0.85657 0.88253 Alpha virt. eigenvalues -- 0.88746 0.89769 0.90516 0.91071 0.91491 Alpha virt. eigenvalues -- 0.91698 0.92468 0.93029 0.93690 0.94439 Alpha virt. eigenvalues -- 0.94931 0.95936 0.97574 0.97835 0.98551 Alpha virt. eigenvalues -- 0.99122 1.00101 1.00971 1.02319 1.02974 Alpha virt. eigenvalues -- 1.04383 1.07121 1.07980 1.12557 1.20172 Alpha virt. eigenvalues -- 1.25316 1.35611 1.37245 1.40698 1.43447 Alpha virt. eigenvalues -- 1.45922 1.46982 1.48563 1.49501 1.51484 Alpha virt. eigenvalues -- 1.56218 1.63903 1.66066 1.71976 1.75302 Alpha virt. eigenvalues -- 1.79485 1.82728 1.85209 1.88847 1.89480 Alpha virt. eigenvalues -- 1.90672 1.92981 1.95036 1.97986 1.99033 Alpha virt. eigenvalues -- 2.01198 2.03888 2.04930 2.09687 2.10628 Alpha virt. eigenvalues -- 2.12873 2.13666 2.19452 2.22170 2.23631 Alpha virt. eigenvalues -- 2.25501 2.27382 2.30304 2.32667 2.33165 Alpha virt. eigenvalues -- 2.34644 2.37060 2.38506 2.44950 2.50545 Alpha virt. eigenvalues -- 2.54286 2.54939 2.57059 2.62310 2.66120 Alpha virt. eigenvalues -- 2.80115 2.80613 2.83654 2.98638 3.97953 Alpha virt. eigenvalues -- 4.16784 4.18621 4.26936 4.30169 4.32359 Alpha virt. eigenvalues -- 4.33751 4.47972 4.52347 4.61517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092801 0.369100 0.375489 0.351678 -0.037262 0.005051 2 H 0.369100 0.582138 -0.034164 -0.033908 -0.008023 0.000042 3 H 0.375489 -0.034164 0.581139 -0.033347 -0.006647 0.000009 4 C 0.351678 -0.033908 -0.033347 5.342124 0.435087 -0.062040 5 C -0.037262 -0.008023 -0.006647 0.435087 4.814320 0.378365 6 C 0.005051 0.000042 0.000009 -0.062040 0.378365 5.207610 7 H -0.000163 0.000004 0.000002 0.005553 -0.027694 0.360307 8 H 0.000268 -0.000032 0.000008 -0.003640 -0.029877 0.318655 9 H -0.000059 0.000016 0.000000 -0.003401 -0.027922 0.369315 10 C -0.007601 -0.000462 0.003300 -0.061472 0.373440 -0.060361 11 H 0.000130 -0.000017 -0.000060 0.005218 -0.026594 -0.005492 12 H 0.002888 0.001231 0.001164 -0.005929 -0.025360 0.004839 13 H 0.000141 -0.000056 0.000686 -0.006028 -0.029395 -0.002338 14 H -0.045062 -0.001964 0.004869 0.366057 -0.036026 -0.007171 15 H 0.369426 -0.032209 -0.030683 -0.029445 0.004654 -0.000141 16 H -0.018858 0.002447 -0.002304 0.175407 -0.022655 -0.001150 17 O 0.001126 -0.000036 0.000487 -0.093692 -0.004548 -0.007465 18 C 0.000182 -0.000007 -0.000034 0.008464 -0.000394 -0.000089 19 H -0.000002 0.000000 0.000002 -0.001152 -0.000054 0.000179 20 C -0.000049 0.000001 -0.000001 -0.000145 0.000001 -0.000026 21 H 0.000064 0.000001 0.000032 -0.000542 -0.000001 0.000001 22 C -0.000002 0.000000 0.000000 0.000001 0.000000 0.000001 23 H 0.000000 0.000000 -0.000000 -0.000001 0.000000 0.000000 24 H -0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 25 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 26 H 0.000000 0.000000 -0.000002 0.000070 0.000002 0.000000 27 H -0.000343 0.000018 -0.000010 0.009701 0.000561 0.000068 28 Cl -0.006730 0.011342 -0.000251 -0.043684 0.116786 -0.045587 7 8 9 10 11 12 1 C -0.000163 0.000268 -0.000059 -0.007601 0.000130 0.002888 2 H 0.000004 -0.000032 0.000016 -0.000462 -0.000017 0.001231 3 H 0.000002 0.000008 0.000000 0.003300 -0.000060 0.001164 4 C 0.005553 -0.003640 -0.003401 -0.061472 0.005218 -0.005929 5 C -0.027694 -0.029877 -0.027922 0.373440 -0.026594 -0.025360 6 C 0.360307 0.318655 0.369315 -0.060361 -0.005492 0.004839 7 H 0.560631 -0.022167 -0.028309 -0.005461 0.004472 0.000024 8 H -0.022167 0.564906 -0.025259 -0.003191 0.000064 -0.000091 9 H -0.028309 -0.025259 0.548267 0.005078 0.000009 -0.000171 10 C -0.005461 -0.003191 0.005078 5.162118 0.368938 0.370509 11 H 0.004472 0.000064 0.000009 0.368938 0.548838 -0.027902 12 H 0.000024 -0.000091 -0.000171 0.370509 -0.027902 0.539157 13 H 0.000128 0.001869 -0.000092 0.353490 -0.027471 -0.027342 14 H -0.000027 0.000199 0.004740 0.006386 -0.000181 -0.000054 15 H 0.000002 -0.000000 -0.000006 0.000165 -0.000003 -0.000088 16 H -0.000140 -0.002278 -0.000310 -0.002745 -0.000086 -0.000058 17 O 0.000071 0.025459 -0.000135 -0.000890 -0.000007 -0.000025 18 C 0.000009 0.001517 -0.000022 0.000020 -0.000000 0.000001 19 H -0.000003 -0.000562 -0.000013 0.000003 -0.000000 -0.000000 20 C 0.000000 0.000167 0.000000 -0.000002 -0.000000 0.000000 21 H -0.000000 -0.000007 -0.000000 0.000001 -0.000000 -0.000000 22 C -0.000000 -0.000004 0.000000 0.000000 0.000000 -0.000000 23 H 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 -0.000003 0.000000 -0.000000 0.000000 0.000000 27 H 0.000003 -0.000915 0.000256 -0.000002 0.000000 0.000001 28 Cl -0.000323 0.003388 -0.001541 -0.046394 -0.000965 -0.001646 13 14 15 16 17 18 1 C 0.000141 -0.045062 0.369426 -0.018858 0.001126 0.000182 2 H -0.000056 -0.001964 -0.032209 0.002447 -0.000036 -0.000007 3 H 0.000686 0.004869 -0.030683 -0.002304 0.000487 -0.000034 4 C -0.006028 0.366057 -0.029445 0.175407 -0.093692 0.008464 5 C -0.029395 -0.036026 0.004654 -0.022655 -0.004548 -0.000394 6 C -0.002338 -0.007171 -0.000141 -0.001150 -0.007465 -0.000089 7 H 0.000128 -0.000027 0.000002 -0.000140 0.000071 0.000009 8 H 0.001869 0.000199 -0.000000 -0.002278 0.025459 0.001517 9 H -0.000092 0.004740 -0.000006 -0.000310 -0.000135 -0.000022 10 C 0.353490 0.006386 0.000165 -0.002745 -0.000890 0.000020 11 H -0.027471 -0.000181 -0.000003 -0.000086 -0.000007 -0.000000 12 H -0.027342 -0.000054 -0.000088 -0.000058 -0.000025 0.000001 13 H 0.557400 0.000014 -0.000012 0.001994 0.003277 -0.000167 14 H 0.000014 0.608373 -0.003575 -0.023488 -0.000574 -0.000708 15 H -0.000012 -0.003575 0.583311 -0.001200 0.000366 0.000079 16 H 0.001994 -0.023488 -0.001200 0.505634 0.142266 -0.023149 17 O 0.003277 -0.000574 0.000366 0.142266 8.499642 0.300421 18 C -0.000167 -0.000708 0.000079 -0.023149 0.300421 4.756901 19 H 0.000004 0.000023 0.000004 0.005485 -0.044988 0.336959 20 C 0.000006 -0.000080 -0.000059 -0.000825 -0.066017 0.347381 21 H 0.000000 0.000015 0.001000 0.002365 0.005913 -0.035196 22 C -0.000000 0.000006 0.000000 0.000046 0.004107 -0.024652 23 H -0.000000 0.000001 -0.000000 -0.000007 0.000012 -0.004040 24 H -0.000000 0.000000 0.000000 0.000006 0.000022 -0.003967 25 H 0.000000 0.000000 -0.000000 0.000001 -0.000062 0.003010 26 H -0.000000 0.000004 -0.000005 -0.000389 0.006490 -0.033848 27 H -0.000005 0.003452 -0.000065 -0.018048 -0.054206 0.322271 28 Cl 0.003759 -0.002403 -0.000005 0.001313 -0.000058 -0.000000 19 20 21 22 23 24 1 C -0.000002 -0.000049 0.000064 -0.000002 0.000000 -0.000000 2 H 0.000000 0.000001 0.000001 0.000000 0.000000 0.000000 3 H 0.000002 -0.000001 0.000032 0.000000 -0.000000 0.000000 4 C -0.001152 -0.000145 -0.000542 0.000001 -0.000001 -0.000001 5 C -0.000054 0.000001 -0.000001 0.000000 0.000000 0.000000 6 C 0.000179 -0.000026 0.000001 0.000001 0.000000 0.000000 7 H -0.000003 0.000000 -0.000000 -0.000000 0.000000 -0.000000 8 H -0.000562 0.000167 -0.000007 -0.000004 -0.000000 -0.000000 9 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000000 10 C 0.000003 -0.000002 0.000001 0.000000 -0.000000 0.000000 11 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 H 0.000004 0.000006 0.000000 -0.000000 -0.000000 -0.000000 14 H 0.000023 -0.000080 0.000015 0.000006 0.000001 0.000000 15 H 0.000004 -0.000059 0.001000 0.000000 -0.000000 0.000000 16 H 0.005485 -0.000825 0.002365 0.000046 -0.000007 0.000006 17 O -0.044988 -0.066017 0.005913 0.004107 0.000012 0.000022 18 C 0.336959 0.347381 -0.035196 -0.024652 -0.004040 -0.003967 19 H 0.815310 -0.075803 0.008681 0.004172 -0.000501 0.007554 20 C -0.075803 5.246068 0.353142 0.265996 -0.038456 -0.038451 21 H 0.008681 0.353142 0.648814 -0.031966 -0.004658 0.005749 22 C 0.004172 0.265996 -0.031966 5.144660 0.377333 0.377351 23 H -0.000501 -0.038456 -0.004658 0.377333 0.592349 -0.034030 24 H 0.007554 -0.038451 0.005749 0.377351 -0.034030 0.592846 25 H -0.000285 -0.020246 -0.003396 0.366140 -0.033748 -0.033942 26 H -0.009289 0.349669 -0.044405 -0.033583 0.005765 -0.004802 27 H -0.079471 -0.072979 -0.009768 0.003972 0.007295 -0.000724 28 Cl -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 25 26 27 28 1 C 0.000000 0.000000 -0.000343 -0.006730 2 H -0.000000 0.000000 0.000018 0.011342 3 H 0.000000 -0.000002 -0.000010 -0.000251 4 C -0.000000 0.000070 0.009701 -0.043684 5 C -0.000000 0.000002 0.000561 0.116786 6 C -0.000000 0.000000 0.000068 -0.045587 7 H 0.000000 0.000000 0.000003 -0.000323 8 H 0.000000 -0.000003 -0.000915 0.003388 9 H 0.000000 0.000000 0.000256 -0.001541 10 C -0.000000 -0.000000 -0.000002 -0.046394 11 H 0.000000 0.000000 0.000000 -0.000965 12 H 0.000000 0.000000 0.000001 -0.001646 13 H 0.000000 -0.000000 -0.000005 0.003759 14 H 0.000000 0.000004 0.003452 -0.002403 15 H -0.000000 -0.000005 -0.000065 -0.000005 16 H 0.000001 -0.000389 -0.018048 0.001313 17 O -0.000062 0.006490 -0.054206 -0.000058 18 C 0.003010 -0.033848 0.322271 -0.000000 19 H -0.000285 -0.009289 -0.079471 -0.000000 20 C -0.020246 0.349669 -0.072979 0.000000 21 H -0.003396 -0.044405 -0.009768 -0.000000 22 C 0.366140 -0.033583 0.003972 -0.000000 23 H -0.033748 0.005765 0.007295 0.000000 24 H -0.033942 -0.004802 -0.000724 -0.000000 25 H 0.593950 -0.003019 -0.000217 -0.000000 26 H -0.003019 0.656159 0.009522 0.000000 27 H -0.000217 0.009522 0.852502 0.000019 28 Cl -0.000000 0.000000 0.000019 17.599933 Mulliken charges: 1 1 C -0.452215 2 H 0.144542 3 H 0.140317 4 C -0.320932 5 C 0.159236 6 C -0.452582 7 H 0.153082 8 H 0.171527 9 H 0.159558 10 C -0.454864 11 H 0.161110 12 H 0.168853 13 H 0.170136 14 H 0.127174 15 H 0.138489 16 H 0.280724 17 O -0.716956 18 C 0.049058 19 H 0.033746 20 C -0.249295 21 H 0.104160 22 C -0.453581 23 H 0.132686 24 H 0.132391 25 H 0.131813 26 H 0.101664 27 H 0.027111 28 Cl -0.586952 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028866 4 C 0.086965 5 C 0.159236 6 C 0.031585 10 C 0.045235 17 O -0.716956 18 C 0.109915 20 C -0.043472 22 C -0.056691 28 Cl -0.586952 Electronic spatial extent (au): = 3276.8353 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6701 Y= 0.4009 Z= 0.7695 Tot= 2.8075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.2492 YY= -78.6482 ZZ= -79.1820 XY= -10.4495 XZ= 12.6324 YZ= 2.8246 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8894 YY= 14.7116 ZZ= 14.1778 XY= -10.4495 XZ= 12.6324 YZ= 2.8246 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -77.6376 YYY= -1.9566 ZZZ= 4.3463 XYY= 6.7612 XXY= -14.6603 XXZ= 32.4242 XZZ= 2.7734 YZZ= 0.0540 YYZ= -0.5001 XYZ= 0.2231 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4188.4448 YYYY= -568.3757 ZZZZ= -396.1087 XXXY= -61.4093 XXXZ= 85.2458 YYYX= -14.9144 YYYZ= -2.8917 ZZZX= 6.0277 ZZZY= 0.6406 XXYY= -699.5439 XXZZ= -703.9330 YYZZ= -162.2576 XXYZ= 14.0198 YYXZ= 4.2218 ZZXY= -5.9197 N-N= 6.282350333129D+02 E-N=-3.272391105758D+03 KE= 8.459058783895D+02 B after Tr= -0.198771 0.015698 0.125884 Rot= 0.999677 0.015443 0.016965 0.010973 Ang= 2.91 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 C,4,B4,1,A3,2,D2,0 C,5,B5,4,A4,1,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 C,5,B9,4,A8,1,D7,0 H,10,B10,5,A9,4,D8,0 H,10,B11,5,A10,4,D9,0 H,10,B12,5,A11,4,D10,0 H,4,B13,1,A12,2,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 O,1,B16,2,A15,3,D14,0 C,17,B17,1,A16,2,D15,0 H,18,B18,17,A17,1,D16,0 C,18,B19,17,A18,19,D17,0 H,20,B20,18,A19,17,D18,0 C,20,B21,18,A20,17,D19,0 H,22,B22,20,A21,18,D20,0 H,22,B23,20,A22,18,D21,0 H,22,B24,20,A23,18,D22,0 H,20,B25,18,A24,17,D23,0 H,18,B26,17,A25,19,D24,0 Cl,1,B27,2,A26,3,D25,0 Variables: B1=1.09800176 B2=1.09610722 B3=1.52534427 B4=1.45307487 B5=1.50877579 B6=1.09264473 B7=1.0999645 B8=1.09315562 B9=1.51039303 B10=1.09229498 B11=1.09140871 B12=1.10043201 B13=1.09667327 B14=1.09622854 B15=2.24492356 B16=3.59593513 B17=1.37128649 B18=1.12123873 B19=1.54660293 B20=1.10048184 B21=1.53201536 B22=1.09819603 B23=1.09817223 B24=1.09699973 B25=1.10020755 B26=1.12272662 B27=3.5639858 A1=107.80302388 A2=111.74241923 A3=119.41605285 A4=114.42766923 A5=112.52484013 A6=105.69410924 A7=111.71017071 A8=117.78712747 A9=111.65423757 A10=112.47945493 A11=107.3239659 A12=111.42840501 A13=107.84389715 A14=142.39503036 A15=156.29663433 A16=108.67473831 A17=112.43122046 A18=113.7665705 A19=108.11661713 A20=114.1237392 A21=111.13980928 A22=111.15307608 A23=112.14804335 A24=108.13269572 A25=113.44204317 A26=56.45654641 D1=-123.71592711 D2=61.58801432 D3=-177.86873999 D4=176.28430029 D5=-64.20362722 D6=52.81880656 D7=43.2038049 D8=-175.55553961 D9=-52.64567557 D10=66.02892403 D11=-69.58681218 D12=115.19539328 D13=-120.5959017 D14=-117.65813652 D15=-98.01417098 D16=161.40331983 D17=121.18751535 D18=58.52054126 D19=-178.79276731 D20=-59.7114236 D21=59.63539742 D22=179.97684117 D23=-55.94708473 D24=-117.30042259 D25=-103.23543225 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FTS\RB3LYP\6-31G(d)\C8H18Cl1O1(1-)\BESSELMAN\21-S ep-2020\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcFC) SCRF=(PCM,Sol vent=1-propanol) Geom=Connectivity FREQ\\C8H18OCl(-1) E2 zaitsev\\-1,1 \C,-0.2328853257,-0.0135464696,-0.1773037549\H,-0.2039530111,-0.100876 6209,0.9168371099\H,0.7952716193,-0.0985849511,-0.5475911894\C,-0.9002 738689,1.2835578901,-0.6231601741\C,-0.3127748614,2.5564453682,-0.2410 228298\C,-1.0911121529,3.7652942541,-0.6984939531\H,-0.6580218232,4.70 221897,-0.3400565732\H,-1.0584419438,3.7417084897,-1.7977201691\H,-2.1 393986739,3.7104949172,-0.3934011598\C,1.1869385357,2.7002179806,-0.34 81501041\H,1.5278841874,3.6642585077,0.0358944898\H,1.7207874654,1.902 1573567,0.1707694748\H,1.445985147,2.6446556486,-1.4162129687\H,-1.976 48652,1.2733717328,-0.4125543093\H,-0.7864508716,-0.875072468,-0.56852 63873\H,-0.8435403839,1.3711670088,-1.8354203921\O,-0.8463108232,1.589 1037356,-3.3373624455\C,-2.0602199827,1.1669063831,-3.8154843796\H,-2. 4705426957,1.8501772402,-4.6041240223\C,-2.0276193386,-0.2498925936,-4 .4348376624\H,-1.6781785854,-0.9526320647,-3.6634047946\C,-3.373226537 1,-0.7182046288,-4.9979505984\H,-4.1439037892,-0.7398342773,-4.2158871 374\H,-3.7293929286,-0.0424917377,-5.7869625393\H,-3.313266693,-1.7252 234505,-5.4289103551\H,-1.2630331743,-0.2602686484,-5.2258856969\H,-2. 8660507578,1.1480963901,-3.0339487045\Cl,-0.5403800462,2.7683475536,2. 0291657002\\Version=ES64L-G16RevC.01\State=1-A\HF=-851.1936532\RMSD=6. 791e-09\RMSF=6.107e-06\Dipole=-0.0783469,-0.6221807,-0.9092938\Quadrup ole=12.7960723,10.542272,-23.3383443,-0.7990708,-3.2866217,-8.8199381\ PG=C01 [X(C8H18Cl1O1)]\\@ The archive entry for this job was punched. The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 4 hours 15 minutes 6.1 seconds. Elapsed time: 0 days 0 hours 21 minutes 47.5 seconds. File lengths (MBytes): RWF= 208 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 21 08:37:14 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.chk" ----------------------- C8H18OCl(-1) E2 zaitsev ----------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.2328853257,-0.0135464696,-0.1773037549 H,0,-0.2039530111,-0.1008766209,0.9168371099 H,0,0.7952716193,-0.0985849511,-0.5475911894 C,0,-0.9002738689,1.2835578901,-0.6231601741 C,0,-0.3127748614,2.5564453682,-0.2410228298 C,0,-1.0911121529,3.7652942541,-0.6984939531 H,0,-0.6580218232,4.70221897,-0.3400565732 H,0,-1.0584419438,3.7417084897,-1.7977201691 H,0,-2.1393986739,3.7104949172,-0.3934011598 C,0,1.1869385357,2.7002179806,-0.3481501041 H,0,1.5278841874,3.6642585077,0.0358944898 H,0,1.7207874654,1.9021573567,0.1707694748 H,0,1.445985147,2.6446556486,-1.4162129687 H,0,-1.97648652,1.2733717328,-0.4125543093 H,0,-0.7864508716,-0.875072468,-0.5685263873 H,0,-0.8435403839,1.3711670088,-1.8354203921 O,0,-0.8463108232,1.5891037356,-3.3373624455 C,0,-2.0602199827,1.1669063831,-3.8154843796 H,0,-2.4705426957,1.8501772402,-4.6041240223 C,0,-2.0276193386,-0.2498925936,-4.4348376624 H,0,-1.6781785854,-0.9526320647,-3.6634047946 C,0,-3.3732265371,-0.7182046288,-4.9979505984 H,0,-4.1439037892,-0.7398342773,-4.2158871374 H,0,-3.7293929286,-0.0424917377,-5.7869625393 H,0,-3.313266693,-1.7252234505,-5.4289103551 H,0,-1.2630331743,-0.2602686484,-5.2258856969 H,0,-2.8660507578,1.1480963901,-3.0339487045 Cl,0,-0.5403800462,2.7683475536,2.0291657002 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0961 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5253 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0962 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4531 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.0967 calculate D2E/DX2 analytically ! ! R7 R(4,16) 1.2167 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.5088 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.5104 calculate D2E/DX2 analytically ! ! R10 R(5,28) 2.2914 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.1 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0932 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0923 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0914 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.1004 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.5177 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.3713 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.1212 calculate D2E/DX2 analytically ! ! R20 R(18,20) 1.5466 calculate D2E/DX2 analytically ! ! R21 R(18,27) 1.1227 calculate D2E/DX2 analytically ! ! R22 R(20,21) 1.1005 calculate D2E/DX2 analytically ! ! R23 R(20,22) 1.532 calculate D2E/DX2 analytically ! ! R24 R(20,26) 1.1002 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(22,24) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(22,25) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.803 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.7424 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 107.8439 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 112.1875 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 106.9858 calculate D2E/DX2 analytically ! ! A6 A(4,1,15) 110.0626 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.4161 calculate D2E/DX2 analytically ! ! A8 A(1,4,14) 111.4284 calculate D2E/DX2 analytically ! ! A9 A(1,4,16) 109.3932 calculate D2E/DX2 analytically ! ! A10 A(5,4,14) 110.7569 calculate D2E/DX2 analytically ! ! A11 A(5,4,16) 100.375 calculate D2E/DX2 analytically ! ! A12 A(14,4,16) 103.7543 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 114.4277 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 117.7871 calculate D2E/DX2 analytically ! ! A15 A(4,5,28) 107.5418 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 114.4849 calculate D2E/DX2 analytically ! ! A17 A(6,5,28) 100.0825 calculate D2E/DX2 analytically ! ! A18 A(10,5,28) 99.2125 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 112.5248 calculate D2E/DX2 analytically ! ! A20 A(5,6,8) 105.6941 calculate D2E/DX2 analytically ! ! A21 A(5,6,9) 111.7102 calculate D2E/DX2 analytically ! ! A22 A(7,6,8) 109.5384 calculate D2E/DX2 analytically ! ! A23 A(7,6,9) 109.3616 calculate D2E/DX2 analytically ! ! A24 A(8,6,9) 107.8372 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 111.6542 calculate D2E/DX2 analytically ! ! A26 A(5,10,12) 112.4795 calculate D2E/DX2 analytically ! ! A27 A(5,10,13) 107.324 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 108.9969 calculate D2E/DX2 analytically ! ! A29 A(11,10,13) 108.2001 calculate D2E/DX2 analytically ! ! A30 A(12,10,13) 108.0235 calculate D2E/DX2 analytically ! ! A31 A(16,17,18) 107.6052 calculate D2E/DX2 analytically ! ! A32 A(17,18,19) 112.4312 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 113.7666 calculate D2E/DX2 analytically ! ! A34 A(17,18,27) 113.442 calculate D2E/DX2 analytically ! ! A35 A(19,18,20) 106.5163 calculate D2E/DX2 analytically ! ! A36 A(19,18,27) 103.7192 calculate D2E/DX2 analytically ! ! A37 A(20,18,27) 106.1733 calculate D2E/DX2 analytically ! ! A38 A(18,20,21) 108.1166 calculate D2E/DX2 analytically ! ! A39 A(18,20,22) 114.1237 calculate D2E/DX2 analytically ! ! A40 A(18,20,26) 108.1327 calculate D2E/DX2 analytically ! ! A41 A(21,20,22) 109.9596 calculate D2E/DX2 analytically ! ! A42 A(21,20,26) 106.1005 calculate D2E/DX2 analytically ! ! A43 A(22,20,26) 110.0737 calculate D2E/DX2 analytically ! ! A44 A(20,22,23) 111.1398 calculate D2E/DX2 analytically ! ! A45 A(20,22,24) 111.1531 calculate D2E/DX2 analytically ! ! A46 A(20,22,25) 112.148 calculate D2E/DX2 analytically ! ! A47 A(23,22,24) 107.2277 calculate D2E/DX2 analytically ! ! A48 A(23,22,25) 107.4601 calculate D2E/DX2 analytically ! ! A49 A(24,22,25) 107.4761 calculate D2E/DX2 analytically ! ! A50 L(4,16,17,6,-1) 175.6447 calculate D2E/DX2 analytically ! ! A51 L(4,16,17,6,-2) 182.5357 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 61.588 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,14) -69.5868 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,16) 176.2752 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -59.6191 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,14) 169.2061 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,16) 55.0681 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) -178.62 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,14) 50.2052 calculate D2E/DX2 analytically ! ! D9 D(15,1,4,16) -63.9328 calculate D2E/DX2 analytically ! ! D10 D(1,4,5,6) -177.8687 calculate D2E/DX2 analytically ! ! D11 D(1,4,5,10) 43.2038 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,28) -67.673 calculate D2E/DX2 analytically ! ! D13 D(14,4,5,6) -46.3993 calculate D2E/DX2 analytically ! ! D14 D(14,4,5,10) 174.6732 calculate D2E/DX2 analytically ! ! D15 D(14,4,5,28) 63.7964 calculate D2E/DX2 analytically ! ! D16 D(16,4,5,6) 62.7407 calculate D2E/DX2 analytically ! ! D17 D(16,4,5,10) -76.1867 calculate D2E/DX2 analytically ! ! D18 D(16,4,5,28) 172.9365 calculate D2E/DX2 analytically ! ! D19 D(1,4,17,18) 97.5583 calculate D2E/DX2 analytically ! ! D20 D(5,4,17,18) -135.5193 calculate D2E/DX2 analytically ! ! D21 D(14,4,17,18) -21.8776 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 176.2843 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,8) -64.2036 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 52.8188 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -43.4098 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,8) 76.1023 calculate D2E/DX2 analytically ! ! D27 D(10,5,6,9) -166.8752 calculate D2E/DX2 analytically ! ! D28 D(28,5,6,7) 61.6397 calculate D2E/DX2 analytically ! ! D29 D(28,5,6,8) -178.8483 calculate D2E/DX2 analytically ! ! D30 D(28,5,6,9) -61.8258 calculate D2E/DX2 analytically ! ! D31 D(4,5,10,11) -175.5555 calculate D2E/DX2 analytically ! ! D32 D(4,5,10,12) -52.6457 calculate D2E/DX2 analytically ! ! D33 D(4,5,10,13) 66.0289 calculate D2E/DX2 analytically ! ! D34 D(6,5,10,11) 45.5397 calculate D2E/DX2 analytically ! ! D35 D(6,5,10,12) 168.4496 calculate D2E/DX2 analytically ! ! D36 D(6,5,10,13) -72.8758 calculate D2E/DX2 analytically ! ! D37 D(28,5,10,11) -60.0496 calculate D2E/DX2 analytically ! ! D38 D(28,5,10,12) 62.8603 calculate D2E/DX2 analytically ! ! D39 D(28,5,10,13) -178.4651 calculate D2E/DX2 analytically ! ! D40 D(16,17,18,19) 139.3888 calculate D2E/DX2 analytically ! ! D41 D(16,17,18,20) -99.4237 calculate D2E/DX2 analytically ! ! D42 D(16,17,18,27) 22.0883 calculate D2E/DX2 analytically ! ! D43 D(17,18,20,21) 58.5205 calculate D2E/DX2 analytically ! ! D44 D(17,18,20,22) -178.7928 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,26) -55.9471 calculate D2E/DX2 analytically ! ! D46 D(19,18,20,21) -177.0458 calculate D2E/DX2 analytically ! ! D47 D(19,18,20,22) -54.3591 calculate D2E/DX2 analytically ! ! D48 D(19,18,20,26) 68.4866 calculate D2E/DX2 analytically ! ! D49 D(27,18,20,21) -66.9518 calculate D2E/DX2 analytically ! ! D50 D(27,18,20,22) 55.7349 calculate D2E/DX2 analytically ! ! D51 D(27,18,20,26) 178.5806 calculate D2E/DX2 analytically ! ! D52 D(18,20,22,23) -59.7114 calculate D2E/DX2 analytically ! ! D53 D(18,20,22,24) 59.6354 calculate D2E/DX2 analytically ! ! D54 D(18,20,22,25) 179.9768 calculate D2E/DX2 analytically ! ! D55 D(21,20,22,23) 61.9646 calculate D2E/DX2 analytically ! ! D56 D(21,20,22,24) -178.6886 calculate D2E/DX2 analytically ! ! D57 D(21,20,22,25) -58.3471 calculate D2E/DX2 analytically ! ! D58 D(26,20,22,23) 178.5058 calculate D2E/DX2 analytically ! ! D59 D(26,20,22,24) -62.1474 calculate D2E/DX2 analytically ! ! D60 D(26,20,22,25) 58.1941 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 -0.232885 -0.013546 -0.177304 2 1 0 -0.203953 -0.100877 0.916837 3 1 0 0.795272 -0.098585 -0.547591 4 6 0 -0.900274 1.283558 -0.623160 5 6 0 -0.312775 2.556445 -0.241023 6 6 0 -1.091112 3.765294 -0.698494 7 1 0 -0.658022 4.702219 -0.340057 8 1 0 -1.058442 3.741708 -1.797720 9 1 0 -2.139399 3.710495 -0.393401 10 6 0 1.186939 2.700218 -0.348150 11 1 0 1.527884 3.664259 0.035894 12 1 0 1.720787 1.902157 0.170769 13 1 0 1.445985 2.644656 -1.416213 14 1 0 -1.976487 1.273372 -0.412554 15 1 0 -0.786451 -0.875072 -0.568526 16 1 0 -0.843540 1.371167 -1.835420 17 8 0 -0.846311 1.589104 -3.337362 18 6 0 -2.060220 1.166906 -3.815484 19 1 0 -2.470543 1.850177 -4.604124 20 6 0 -2.027619 -0.249893 -4.434838 21 1 0 -1.678179 -0.952632 -3.663405 22 6 0 -3.373227 -0.718205 -4.997951 23 1 0 -4.143904 -0.739834 -4.215887 24 1 0 -3.729393 -0.042492 -5.786963 25 1 0 -3.313267 -1.725223 -5.428910 26 1 0 -1.263033 -0.260269 -5.225886 27 1 0 -2.866051 1.148096 -3.033949 28 17 0 -0.540380 2.768348 2.029166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098002 0.000000 3 H 1.096107 1.772852 0.000000 4 C 1.525344 2.184746 2.188813 0.000000 5 C 2.572023 2.900662 2.893257 1.453075 0.000000 6 C 3.909965 4.282946 4.302415 2.490203 1.508776 7 H 4.737686 4.985548 5.020244 3.438906 2.175626 8 H 4.172437 4.781677 4.443752 2.728940 2.093842 9 H 4.189269 4.470931 4.810941 2.734638 2.166011 10 C 3.067508 3.373559 2.833104 2.537521 1.510393 11 H 4.083138 4.236928 3.877650 3.463819 2.166093 12 H 2.758245 2.876350 2.318532 2.807660 2.175555 13 H 3.379281 3.962747 2.950136 2.826031 2.117095 14 H 2.179827 2.607243 3.095665 1.096673 2.107994 15 H 1.096229 1.773411 1.762163 2.162319 3.479503 16 H 2.244924 3.186049 2.550369 1.216745 2.056380 17 O 3.595935 4.622431 3.650467 2.731879 3.287511 18 C 4.238983 5.239071 4.520445 3.398532 4.214399 19 H 5.298803 6.278937 5.560456 4.316813 4.918478 20 C 4.626394 5.655828 4.806484 4.260430 5.329569 21 H 3.888914 4.886455 4.068863 3.853410 5.088286 22 C 5.796285 6.738702 6.129111 5.409375 6.535905 23 H 5.668661 6.502026 6.185713 5.246231 6.429818 24 H 6.610195 7.574501 6.922915 6.035493 7.013216 25 H 6.324394 7.250851 6.584324 6.162024 7.365447 26 H 5.158513 6.235391 5.113629 4.868272 5.803941 27 H 4.055046 4.924978 4.597985 3.113604 4.037710 28 Cl 3.563986 3.095627 4.079576 3.060875 2.291389 6 7 8 9 10 6 C 0.000000 7 H 1.092645 0.000000 8 H 1.099965 1.791005 0.000000 9 H 1.093156 1.783491 1.772443 0.000000 10 C 2.539024 2.722490 2.868395 3.476669 0.000000 11 H 2.721888 2.448854 3.171313 3.692614 1.092295 12 H 3.483343 3.709450 3.870790 4.299931 1.091409 13 H 2.864928 3.133453 2.760657 3.877774 1.100432 14 H 2.659949 3.674316 2.975597 2.442637 3.470922 15 H 4.652173 5.583446 4.785349 4.784199 4.089686 16 H 2.661905 3.656014 2.380561 3.038276 2.846260 17 O 3.429192 4.325596 2.655034 3.852179 3.782072 18 C 4.172100 5.152009 3.421189 4.264594 4.991742 19 H 4.563381 5.440739 3.667127 4.615260 5.675654 20 C 5.564084 6.570117 4.881247 5.659538 5.978089 21 H 5.603050 6.637974 5.089370 5.714053 5.704658 22 C 6.617789 7.645215 5.957393 6.506734 7.355363 23 H 6.479797 7.535873 5.954144 6.199586 7.430426 24 H 6.881299 7.849483 6.112954 6.760436 7.827736 25 H 7.580277 8.617353 6.939533 7.502090 8.102500 26 H 6.060692 6.990254 5.273519 6.315686 6.209601 27 H 3.931219 4.976368 3.394486 3.750520 5.103853 28 Cl 2.955898 3.060541 3.982571 3.051775 2.939371 11 12 13 14 15 11 H 0.000000 12 H 1.777752 0.000000 13 H 1.776208 1.773509 0.000000 14 H 4.265918 3.795454 3.821134 0.000000 15 H 5.130984 3.813897 4.253332 2.460960 0.000000 16 H 3.792590 3.298867 2.653193 1.821450 2.579510 17 O 4.617568 4.358324 3.171691 3.151426 3.707047 18 C 5.826180 5.543179 4.498191 3.405625 4.041646 19 H 6.388120 6.353704 5.112061 4.259818 5.152592 20 C 6.924567 6.316129 5.436583 4.301362 4.108493 21 H 6.728992 5.865465 5.267898 3.951216 3.221718 22 C 8.280487 7.715630 6.882040 5.190676 5.131843 23 H 8.345230 7.785723 7.109135 4.818302 4.959236 24 H 8.676671 8.305462 7.287575 5.804174 6.048651 25 H 9.074544 8.357991 7.605791 5.995197 5.543545 26 H 7.132844 6.534765 5.503723 5.101885 4.721876 27 H 5.921290 5.646053 4.842563 2.771052 3.807395 28 Cl 3.008904 3.052343 3.978892 3.203022 4.481413 16 17 18 19 20 16 H 0.000000 17 O 1.517674 0.000000 18 C 2.332956 1.371286 0.000000 19 H 3.246892 2.076288 1.121239 0.000000 20 C 3.284334 2.445782 1.546603 2.152936 0.000000 21 H 3.072164 2.694203 2.159057 3.060806 1.100482 22 C 4.557015 3.803489 2.583768 2.750731 1.532015 23 H 4.584250 4.131571 2.852669 3.107897 2.183264 24 H 5.093256 4.120049 2.852281 2.562422 2.183413 25 H 5.347930 4.630897 3.540859 3.764830 2.194919 26 H 3.785870 2.675884 2.159066 2.509711 1.100208 27 H 2.361520 2.089473 1.122727 1.764878 2.149379 28 Cl 4.120564 5.503075 6.247757 6.969153 7.287317 21 22 23 24 25 21 H 0.000000 22 C 2.170059 0.000000 23 H 2.535808 1.098196 0.000000 24 H 3.089552 1.098172 1.768158 0.000000 25 H 2.527335 1.097000 1.769852 1.770014 0.000000 26 H 1.758710 2.171307 3.090226 2.538733 2.527997 27 H 2.494056 2.756376 2.567911 3.121209 3.767202 28 Cl 6.895334 8.340349 8.018317 8.897330 9.138051 26 27 28 26 H 0.000000 27 H 3.059043 0.000000 28 Cl 7.894968 5.802507 0.000000 Stoichiometry C8H18ClO(1-) Framework group C1[X(C8H18ClO)] 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 0.583331 1.951247 0.582592 2 1 0 1.477691 2.511600 0.279716 3 1 0 0.592173 1.871312 1.675745 4 6 0 0.515807 0.585978 -0.094281 5 6 0 1.569046 -0.384734 0.150323 6 6 0 1.416725 -1.676608 -0.614048 7 1 0 2.257124 -2.357135 -0.457568 8 1 0 0.493351 -2.139213 -0.235500 9 1 0 1.288009 -1.499961 -1.685131 10 6 0 2.057446 -0.551133 1.569853 11 1 0 2.898769 -1.245335 1.627876 12 1 0 2.347430 0.397375 2.025281 13 1 0 1.225335 -0.969819 2.155723 14 1 0 0.316451 0.680784 -1.168506 15 1 0 -0.295030 2.548852 0.312283 16 1 0 -0.448184 -0.026071 0.325939 17 8 0 -1.622392 -0.883070 0.761968 18 6 0 -2.619932 -0.722506 -0.165156 19 1 0 -3.141778 -1.685901 -0.403323 20 6 0 -3.717979 0.277040 0.267489 21 1 0 -3.239756 1.249938 0.456784 22 6 0 -4.851737 0.440721 -0.749797 23 1 0 -4.469318 0.799424 -1.714744 24 1 0 -5.358299 -0.515696 -0.935926 25 1 0 -5.611679 1.155487 -0.410671 26 1 0 -4.123352 -0.056923 1.234235 27 1 0 -2.248948 -0.366798 -1.163333 28 17 0 3.488406 0.423095 -0.805675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9420698 0.3712070 0.3574225 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 628.2350333129 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 : 1-Propanol, Eps= 20.524000 Eps(inf)= 1.918225 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.65D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523063/Gau-21955.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= 12829872. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 4.40D-15 for 1556 236. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 163. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1477 373. Error on total polarization charges = 0.01100 SCF Done: E(RB3LYP) = -851.193653192 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0063 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 190 NBasis= 190 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 190 NOA= 46 NOB= 46 NVA= 144 NVB= 144 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= 20.5240, EpsInf= 1.9182) 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= 20.5240, EpsInf= 1.9182) 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=176844548. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.61D-15 1.15D-09 XBig12= 2.49D+02 1.26D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.61D-15 1.15D-09 XBig12= 2.89D+01 1.24D+00. 84 vectors produced by pass 2 Test12= 7.61D-15 1.15D-09 XBig12= 7.42D-01 1.17D-01. 84 vectors produced by pass 3 Test12= 7.61D-15 1.15D-09 XBig12= 1.37D-03 3.75D-03. 84 vectors produced by pass 4 Test12= 7.61D-15 1.15D-09 XBig12= 1.12D-06 8.08D-05. 39 vectors produced by pass 5 Test12= 7.61D-15 1.15D-09 XBig12= 7.24D-10 2.75D-06. 3 vectors produced by pass 6 Test12= 7.61D-15 1.15D-09 XBig12= 4.77D-13 7.39D-08. 1 vectors produced by pass 7 Test12= 7.61D-15 1.15D-09 XBig12= 3.54D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 463 with 87 vectors. Isotropic polarizability for W= 0.000000 162.79 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.45948 -19.01691 -10.24058 -10.17474 -10.17358 Alpha occ. eigenvalues -- -10.16889 -10.16052 -10.15808 -10.14815 -10.14700 Alpha occ. eigenvalues -- -9.37379 -7.13432 -7.13006 -7.13003 -0.88025 Alpha occ. eigenvalues -- -0.81498 -0.73620 -0.72233 -0.71128 -0.68710 Alpha occ. eigenvalues -- -0.62060 -0.61426 -0.54034 -0.51159 -0.44865 Alpha occ. eigenvalues -- -0.44617 -0.43179 -0.42189 -0.40007 -0.39187 Alpha occ. eigenvalues -- -0.38452 -0.37577 -0.36959 -0.36447 -0.35658 Alpha occ. eigenvalues -- -0.33166 -0.32683 -0.32063 -0.31527 -0.30492 Alpha occ. eigenvalues -- -0.29500 -0.26089 -0.24983 -0.24908 -0.16345 Alpha occ. eigenvalues -- -0.15581 Alpha virt. eigenvalues -- -0.02013 0.09831 0.11462 0.13195 0.14215 Alpha virt. eigenvalues -- 0.15491 0.16393 0.16690 0.17177 0.17535 Alpha virt. eigenvalues -- 0.18404 0.18810 0.19572 0.19845 0.20418 Alpha virt. eigenvalues -- 0.21613 0.22171 0.23263 0.24998 0.26371 Alpha virt. eigenvalues -- 0.26627 0.27276 0.29332 0.30041 0.31363 Alpha virt. eigenvalues -- 0.35011 0.40653 0.47277 0.48171 0.49825 Alpha virt. eigenvalues -- 0.50407 0.51594 0.55361 0.55802 0.57270 Alpha virt. eigenvalues -- 0.57355 0.59317 0.60004 0.60937 0.62985 Alpha virt. eigenvalues -- 0.64820 0.65892 0.67357 0.70180 0.72028 Alpha virt. eigenvalues -- 0.72476 0.73952 0.75507 0.76996 0.77616 Alpha virt. eigenvalues -- 0.78861 0.82637 0.84667 0.85657 0.88253 Alpha virt. eigenvalues -- 0.88746 0.89769 0.90516 0.91071 0.91491 Alpha virt. eigenvalues -- 0.91698 0.92468 0.93029 0.93690 0.94439 Alpha virt. eigenvalues -- 0.94931 0.95936 0.97574 0.97835 0.98551 Alpha virt. eigenvalues -- 0.99122 1.00101 1.00971 1.02319 1.02974 Alpha virt. eigenvalues -- 1.04383 1.07121 1.07980 1.12557 1.20172 Alpha virt. eigenvalues -- 1.25316 1.35611 1.37245 1.40698 1.43447 Alpha virt. eigenvalues -- 1.45922 1.46982 1.48563 1.49501 1.51484 Alpha virt. eigenvalues -- 1.56218 1.63903 1.66066 1.71976 1.75302 Alpha virt. eigenvalues -- 1.79485 1.82728 1.85209 1.88847 1.89480 Alpha virt. eigenvalues -- 1.90672 1.92981 1.95036 1.97986 1.99033 Alpha virt. eigenvalues -- 2.01198 2.03888 2.04930 2.09687 2.10628 Alpha virt. eigenvalues -- 2.12873 2.13666 2.19452 2.22170 2.23631 Alpha virt. eigenvalues -- 2.25501 2.27382 2.30304 2.32667 2.33165 Alpha virt. eigenvalues -- 2.34644 2.37060 2.38506 2.44950 2.50545 Alpha virt. eigenvalues -- 2.54286 2.54939 2.57059 2.62310 2.66120 Alpha virt. eigenvalues -- 2.80115 2.80613 2.83654 2.98638 3.97953 Alpha virt. eigenvalues -- 4.16784 4.18621 4.26936 4.30169 4.32359 Alpha virt. eigenvalues -- 4.33751 4.47972 4.52347 4.61517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092801 0.369100 0.375489 0.351678 -0.037262 0.005051 2 H 0.369100 0.582138 -0.034164 -0.033908 -0.008023 0.000042 3 H 0.375489 -0.034164 0.581139 -0.033347 -0.006647 0.000009 4 C 0.351678 -0.033908 -0.033347 5.342124 0.435087 -0.062040 5 C -0.037262 -0.008023 -0.006647 0.435087 4.814319 0.378365 6 C 0.005051 0.000042 0.000009 -0.062040 0.378365 5.207610 7 H -0.000163 0.000004 0.000002 0.005553 -0.027694 0.360307 8 H 0.000268 -0.000032 0.000008 -0.003640 -0.029877 0.318655 9 H -0.000059 0.000016 0.000000 -0.003401 -0.027922 0.369315 10 C -0.007601 -0.000462 0.003300 -0.061472 0.373440 -0.060361 11 H 0.000130 -0.000017 -0.000060 0.005218 -0.026594 -0.005492 12 H 0.002888 0.001231 0.001164 -0.005929 -0.025360 0.004839 13 H 0.000141 -0.000056 0.000686 -0.006028 -0.029395 -0.002338 14 H -0.045062 -0.001964 0.004869 0.366057 -0.036026 -0.007171 15 H 0.369426 -0.032209 -0.030683 -0.029445 0.004654 -0.000141 16 H -0.018858 0.002447 -0.002304 0.175407 -0.022655 -0.001150 17 O 0.001126 -0.000036 0.000487 -0.093692 -0.004548 -0.007465 18 C 0.000182 -0.000007 -0.000034 0.008464 -0.000394 -0.000089 19 H -0.000002 0.000000 0.000002 -0.001152 -0.000054 0.000179 20 C -0.000049 0.000001 -0.000001 -0.000145 0.000001 -0.000026 21 H 0.000064 0.000001 0.000032 -0.000542 -0.000001 0.000001 22 C -0.000002 0.000000 0.000000 0.000001 0.000000 0.000001 23 H 0.000000 0.000000 -0.000000 -0.000001 0.000000 0.000000 24 H -0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 25 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 26 H 0.000000 0.000000 -0.000002 0.000070 0.000002 0.000000 27 H -0.000343 0.000018 -0.000010 0.009701 0.000561 0.000068 28 Cl -0.006730 0.011342 -0.000251 -0.043684 0.116786 -0.045587 7 8 9 10 11 12 1 C -0.000163 0.000268 -0.000059 -0.007601 0.000130 0.002888 2 H 0.000004 -0.000032 0.000016 -0.000462 -0.000017 0.001231 3 H 0.000002 0.000008 0.000000 0.003300 -0.000060 0.001164 4 C 0.005553 -0.003640 -0.003401 -0.061472 0.005218 -0.005929 5 C -0.027694 -0.029877 -0.027922 0.373440 -0.026594 -0.025360 6 C 0.360307 0.318655 0.369315 -0.060361 -0.005492 0.004839 7 H 0.560631 -0.022167 -0.028309 -0.005461 0.004472 0.000024 8 H -0.022167 0.564907 -0.025259 -0.003191 0.000064 -0.000091 9 H -0.028309 -0.025259 0.548267 0.005078 0.000009 -0.000171 10 C -0.005461 -0.003191 0.005078 5.162118 0.368938 0.370509 11 H 0.004472 0.000064 0.000009 0.368938 0.548838 -0.027902 12 H 0.000024 -0.000091 -0.000171 0.370509 -0.027902 0.539157 13 H 0.000128 0.001869 -0.000092 0.353490 -0.027471 -0.027342 14 H -0.000027 0.000199 0.004740 0.006386 -0.000181 -0.000054 15 H 0.000002 -0.000000 -0.000006 0.000165 -0.000003 -0.000088 16 H -0.000140 -0.002278 -0.000310 -0.002745 -0.000086 -0.000058 17 O 0.000071 0.025459 -0.000135 -0.000890 -0.000007 -0.000025 18 C 0.000009 0.001517 -0.000022 0.000020 -0.000000 0.000001 19 H -0.000003 -0.000562 -0.000013 0.000003 -0.000000 -0.000000 20 C 0.000000 0.000167 0.000000 -0.000002 -0.000000 0.000000 21 H -0.000000 -0.000007 -0.000000 0.000001 -0.000000 -0.000000 22 C -0.000000 -0.000004 0.000000 0.000000 0.000000 -0.000000 23 H 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 -0.000003 0.000000 -0.000000 0.000000 0.000000 27 H 0.000003 -0.000915 0.000256 -0.000002 0.000000 0.000001 28 Cl -0.000323 0.003388 -0.001541 -0.046394 -0.000965 -0.001646 13 14 15 16 17 18 1 C 0.000141 -0.045062 0.369426 -0.018858 0.001126 0.000182 2 H -0.000056 -0.001964 -0.032209 0.002447 -0.000036 -0.000007 3 H 0.000686 0.004869 -0.030683 -0.002304 0.000487 -0.000034 4 C -0.006028 0.366057 -0.029445 0.175407 -0.093692 0.008464 5 C -0.029395 -0.036026 0.004654 -0.022655 -0.004548 -0.000394 6 C -0.002338 -0.007171 -0.000141 -0.001150 -0.007465 -0.000089 7 H 0.000128 -0.000027 0.000002 -0.000140 0.000071 0.000009 8 H 0.001869 0.000199 -0.000000 -0.002278 0.025459 0.001517 9 H -0.000092 0.004740 -0.000006 -0.000310 -0.000135 -0.000022 10 C 0.353490 0.006386 0.000165 -0.002745 -0.000890 0.000020 11 H -0.027471 -0.000181 -0.000003 -0.000086 -0.000007 -0.000000 12 H -0.027342 -0.000054 -0.000088 -0.000058 -0.000025 0.000001 13 H 0.557401 0.000014 -0.000012 0.001994 0.003277 -0.000167 14 H 0.000014 0.608373 -0.003575 -0.023488 -0.000574 -0.000708 15 H -0.000012 -0.003575 0.583311 -0.001200 0.000366 0.000079 16 H 0.001994 -0.023488 -0.001200 0.505634 0.142266 -0.023149 17 O 0.003277 -0.000574 0.000366 0.142266 8.499642 0.300421 18 C -0.000167 -0.000708 0.000079 -0.023149 0.300421 4.756902 19 H 0.000004 0.000023 0.000004 0.005485 -0.044988 0.336959 20 C 0.000006 -0.000080 -0.000059 -0.000825 -0.066017 0.347381 21 H 0.000000 0.000015 0.001000 0.002365 0.005913 -0.035196 22 C -0.000000 0.000006 0.000000 0.000046 0.004107 -0.024652 23 H -0.000000 0.000001 -0.000000 -0.000007 0.000012 -0.004040 24 H -0.000000 0.000000 0.000000 0.000006 0.000022 -0.003967 25 H 0.000000 0.000000 -0.000000 0.000001 -0.000062 0.003010 26 H -0.000000 0.000004 -0.000005 -0.000389 0.006490 -0.033848 27 H -0.000005 0.003452 -0.000065 -0.018048 -0.054206 0.322271 28 Cl 0.003759 -0.002403 -0.000005 0.001313 -0.000058 -0.000000 19 20 21 22 23 24 1 C -0.000002 -0.000049 0.000064 -0.000002 0.000000 -0.000000 2 H 0.000000 0.000001 0.000001 0.000000 0.000000 0.000000 3 H 0.000002 -0.000001 0.000032 0.000000 -0.000000 0.000000 4 C -0.001152 -0.000145 -0.000542 0.000001 -0.000001 -0.000001 5 C -0.000054 0.000001 -0.000001 0.000000 0.000000 0.000000 6 C 0.000179 -0.000026 0.000001 0.000001 0.000000 0.000000 7 H -0.000003 0.000000 -0.000000 -0.000000 0.000000 -0.000000 8 H -0.000562 0.000167 -0.000007 -0.000004 -0.000000 -0.000000 9 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000000 10 C 0.000003 -0.000002 0.000001 0.000000 -0.000000 0.000000 11 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 H 0.000004 0.000006 0.000000 -0.000000 -0.000000 -0.000000 14 H 0.000023 -0.000080 0.000015 0.000006 0.000001 0.000000 15 H 0.000004 -0.000059 0.001000 0.000000 -0.000000 0.000000 16 H 0.005485 -0.000825 0.002365 0.000046 -0.000007 0.000006 17 O -0.044988 -0.066017 0.005913 0.004107 0.000012 0.000022 18 C 0.336959 0.347381 -0.035196 -0.024652 -0.004040 -0.003967 19 H 0.815310 -0.075803 0.008681 0.004172 -0.000501 0.007554 20 C -0.075803 5.246068 0.353142 0.265996 -0.038456 -0.038451 21 H 0.008681 0.353142 0.648814 -0.031966 -0.004658 0.005749 22 C 0.004172 0.265996 -0.031966 5.144660 0.377333 0.377351 23 H -0.000501 -0.038456 -0.004658 0.377333 0.592349 -0.034030 24 H 0.007554 -0.038451 0.005749 0.377351 -0.034030 0.592846 25 H -0.000285 -0.020246 -0.003396 0.366140 -0.033748 -0.033942 26 H -0.009289 0.349669 -0.044405 -0.033583 0.005765 -0.004802 27 H -0.079471 -0.072979 -0.009768 0.003972 0.007295 -0.000724 28 Cl -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 25 26 27 28 1 C 0.000000 0.000000 -0.000343 -0.006730 2 H -0.000000 0.000000 0.000018 0.011342 3 H 0.000000 -0.000002 -0.000010 -0.000251 4 C -0.000000 0.000070 0.009701 -0.043684 5 C -0.000000 0.000002 0.000561 0.116786 6 C -0.000000 0.000000 0.000068 -0.045587 7 H 0.000000 0.000000 0.000003 -0.000323 8 H 0.000000 -0.000003 -0.000915 0.003388 9 H 0.000000 0.000000 0.000256 -0.001541 10 C -0.000000 -0.000000 -0.000002 -0.046394 11 H 0.000000 0.000000 0.000000 -0.000965 12 H 0.000000 0.000000 0.000001 -0.001646 13 H 0.000000 -0.000000 -0.000005 0.003759 14 H 0.000000 0.000004 0.003452 -0.002403 15 H -0.000000 -0.000005 -0.000065 -0.000005 16 H 0.000001 -0.000389 -0.018048 0.001313 17 O -0.000062 0.006490 -0.054206 -0.000058 18 C 0.003010 -0.033848 0.322271 -0.000000 19 H -0.000285 -0.009289 -0.079471 -0.000000 20 C -0.020246 0.349669 -0.072979 0.000000 21 H -0.003396 -0.044405 -0.009768 -0.000000 22 C 0.366140 -0.033583 0.003972 -0.000000 23 H -0.033748 0.005765 0.007295 0.000000 24 H -0.033942 -0.004802 -0.000724 -0.000000 25 H 0.593950 -0.003019 -0.000217 -0.000000 26 H -0.003019 0.656159 0.009522 0.000000 27 H -0.000217 0.009522 0.852502 0.000019 28 Cl -0.000000 0.000000 0.000019 17.599933 Mulliken charges: 1 1 C -0.452215 2 H 0.144542 3 H 0.140317 4 C -0.320932 5 C 0.159237 6 C -0.452582 7 H 0.153082 8 H 0.171526 9 H 0.159558 10 C -0.454864 11 H 0.161110 12 H 0.168853 13 H 0.170136 14 H 0.127173 15 H 0.138489 16 H 0.280724 17 O -0.716955 18 C 0.049057 19 H 0.033746 20 C -0.249295 21 H 0.104160 22 C -0.453581 23 H 0.132686 24 H 0.132391 25 H 0.131813 26 H 0.101664 27 H 0.027112 28 Cl -0.586952 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028866 4 C 0.086965 5 C 0.159237 6 C 0.031585 10 C 0.045235 17 O -0.716955 18 C 0.109915 20 C -0.043471 22 C -0.056691 28 Cl -0.586952 APT charges: 1 1 C 0.218634 2 H -0.040681 3 H -0.039902 4 C -0.797141 5 C 1.450004 6 C -0.074688 7 H -0.018572 8 H 0.054728 9 H -0.004410 10 C -0.039051 11 H -0.011486 12 H -0.001886 13 H -0.007406 14 H 0.028559 15 H -0.044856 16 H 0.799593 17 O -1.547653 18 C 1.084116 19 H -0.316299 20 C 0.081557 21 H -0.095589 22 C 0.098203 23 H -0.048423 24 H -0.050417 25 H -0.074117 26 H -0.096729 27 H -0.216094 28 Cl -1.289993 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093195 4 C 0.031011 5 C 1.450004 6 C -0.042942 10 C -0.059829 17 O -1.547653 18 C 0.551724 20 C -0.110761 22 C -0.074755 28 Cl -1.289993 Electronic spatial extent (au): = 3276.8354 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6701 Y= 0.4009 Z= 0.7695 Tot= 2.8075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.2492 YY= -78.6482 ZZ= -79.1820 XY= -10.4495 XZ= 12.6325 YZ= 2.8246 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8894 YY= 14.7116 ZZ= 14.1778 XY= -10.4495 XZ= 12.6325 YZ= 2.8246 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -77.6376 YYY= -1.9566 ZZZ= 4.3463 XYY= 6.7612 XXY= -14.6603 XXZ= 32.4242 XZZ= 2.7734 YZZ= 0.0540 YYZ= -0.5001 XYZ= 0.2231 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4188.4453 YYYY= -568.3758 ZZZZ= -396.1087 XXXY= -61.4093 XXXZ= 85.2459 YYYX= -14.9144 YYYZ= -2.8918 ZZZX= 6.0277 ZZZY= 0.6406 XXYY= -699.5440 XXZZ= -703.9331 YYZZ= -162.2576 XXYZ= 14.0199 YYXZ= 4.2218 ZZXY= -5.9197 N-N= 6.282350333129D+02 E-N=-3.272391098148D+03 KE= 8.459058767328D+02 Exact polarizability: 233.441 11.846 129.471 -14.640 -3.342 125.465 Approx polarizability: 246.514 19.075 139.118 -25.298 -8.477 142.202 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 --- -378.4147 -5.1335 0.0036 0.0038 0.0042 17.7778 Low frequencies --- 20.7339 32.0636 43.0683 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 799.9695088 83.0597038 105.5524472 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 -- -378.4120 31.6676 41.8810 Red. masses -- 3.9759 4.0988 3.4428 Frc consts -- 0.3354 0.0024 0.0036 IR Inten -- 2963.0276 2.8737 0.9177 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 -0.01 -0.00 0.03 -0.17 -0.14 -0.07 -0.11 2 1 0.06 0.12 0.04 0.02 0.01 -0.13 -0.15 -0.04 -0.10 3 1 0.04 -0.00 -0.02 -0.08 0.06 -0.17 -0.18 -0.02 -0.10 4 6 0.10 0.09 -0.08 0.03 0.01 -0.14 -0.05 -0.10 -0.05 5 6 0.30 0.07 -0.11 0.01 0.01 -0.03 -0.00 -0.03 -0.00 6 6 0.04 0.03 -0.01 0.06 -0.00 -0.03 0.09 -0.06 0.03 7 1 -0.07 -0.10 0.02 0.03 -0.01 0.06 0.11 -0.02 0.08 8 1 -0.04 0.25 0.07 0.01 0.02 -0.11 0.09 -0.09 0.01 9 1 0.03 -0.02 -0.01 0.16 -0.02 -0.04 0.12 -0.10 0.02 10 6 0.04 0.01 -0.02 -0.11 0.03 0.01 -0.03 0.04 0.01 11 1 -0.02 -0.06 0.10 -0.12 0.03 0.09 0.02 0.10 0.05 12 1 0.04 -0.02 0.03 -0.16 0.03 0.02 -0.11 0.07 -0.00 13 1 -0.09 0.07 -0.18 -0.16 0.03 -0.06 -0.01 -0.01 0.00 14 1 0.30 0.21 -0.11 0.10 -0.02 -0.15 -0.05 -0.15 -0.06 15 1 0.06 0.03 -0.01 0.02 0.03 -0.25 -0.15 -0.12 -0.17 16 1 0.48 0.38 -0.24 0.01 0.02 -0.16 -0.02 -0.13 -0.04 17 8 -0.14 -0.14 0.05 0.03 0.01 -0.16 0.00 -0.17 -0.03 18 6 -0.01 -0.04 0.03 -0.04 0.05 -0.08 -0.03 -0.09 0.02 19 1 -0.13 0.02 -0.14 -0.01 0.05 -0.14 -0.17 -0.04 0.11 20 6 -0.02 -0.00 -0.00 -0.05 -0.04 0.10 0.13 0.09 0.01 21 1 -0.00 -0.01 0.01 -0.09 -0.04 0.14 0.28 0.03 -0.06 22 6 -0.01 0.01 -0.01 -0.16 -0.02 0.22 0.11 0.21 0.05 23 1 -0.00 0.00 -0.01 -0.27 0.08 0.22 0.13 0.10 0.02 24 1 -0.01 0.01 -0.01 -0.12 -0.03 0.19 -0.04 0.27 0.13 25 1 -0.02 0.02 -0.03 -0.16 -0.09 0.36 0.24 0.34 0.05 26 1 -0.03 0.00 -0.00 0.06 -0.15 0.11 0.13 0.20 0.05 27 1 0.00 0.03 0.02 -0.12 0.17 -0.07 -0.04 -0.21 -0.02 28 17 -0.13 -0.04 0.06 0.10 -0.03 0.11 -0.04 0.07 0.02 4 5 6 A A A Frequencies -- 53.9995 86.3424 95.4714 Red. masses -- 1.9876 2.7987 4.6422 Frc consts -- 0.0034 0.0123 0.0249 IR Inten -- 5.7782 11.2732 21.3134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.01 -0.01 -0.13 -0.01 -0.15 -0.01 2 1 -0.03 0.01 -0.02 -0.04 -0.00 -0.20 -0.04 -0.11 -0.02 3 1 0.00 0.03 0.01 0.05 0.04 -0.13 -0.00 -0.15 -0.01 4 6 -0.00 -0.02 0.04 -0.02 -0.03 -0.07 0.05 -0.16 0.01 5 6 0.01 0.00 0.05 -0.01 -0.02 -0.06 0.13 -0.09 0.01 6 6 0.01 -0.03 0.11 0.02 -0.01 -0.10 0.21 -0.11 0.03 7 1 0.01 -0.02 0.13 0.03 0.00 -0.10 0.24 -0.06 0.05 8 1 0.01 -0.01 0.14 0.03 -0.04 -0.13 0.23 -0.16 0.01 9 1 -0.01 -0.08 0.10 0.04 0.02 -0.10 0.22 -0.13 0.02 10 6 0.07 0.07 0.04 -0.08 -0.07 -0.05 0.16 -0.05 0.00 11 1 0.07 0.08 0.04 -0.06 -0.05 -0.03 0.23 0.02 -0.01 12 1 0.08 0.10 -0.02 -0.12 -0.08 0.01 0.09 -0.02 0.00 13 1 0.09 0.10 0.09 -0.09 -0.12 -0.10 0.21 -0.12 0.02 14 1 -0.01 -0.05 0.04 -0.05 -0.07 -0.07 0.07 -0.18 0.00 15 1 -0.03 -0.02 0.01 -0.04 -0.04 -0.10 -0.04 -0.20 -0.01 16 1 0.01 -0.03 0.04 0.00 -0.02 0.01 0.04 -0.12 -0.01 17 8 -0.01 -0.06 -0.06 0.01 0.08 0.16 -0.14 0.11 0.05 18 6 0.03 0.06 -0.09 0.04 0.02 0.11 -0.11 0.11 0.01 19 1 0.11 0.07 -0.31 0.13 -0.01 0.04 -0.09 0.11 -0.03 20 6 -0.06 -0.10 0.06 -0.07 -0.08 0.09 -0.15 0.09 -0.03 21 1 -0.12 -0.13 0.34 -0.13 -0.10 0.32 -0.19 0.12 -0.08 22 6 0.03 0.10 -0.01 0.11 0.04 -0.09 -0.17 -0.01 -0.03 23 1 0.09 0.38 0.13 0.27 0.27 0.06 -0.21 -0.05 -0.06 24 1 0.11 0.11 -0.31 0.22 0.04 -0.39 -0.14 -0.04 0.04 25 1 -0.05 -0.05 0.11 -0.01 -0.09 -0.09 -0.19 -0.02 -0.05 26 1 -0.14 -0.36 -0.06 -0.24 -0.24 -0.03 -0.12 0.12 -0.01 27 1 0.06 0.29 0.01 0.06 0.10 0.15 -0.07 0.12 0.03 28 17 -0.02 -0.01 -0.05 0.00 0.03 0.06 0.02 0.10 -0.01 7 8 9 A A A Frequencies -- 137.6329 151.2257 173.1897 Red. masses -- 3.2537 3.2941 1.2877 Frc consts -- 0.0363 0.0444 0.0228 IR Inten -- 5.8732 8.2914 2.5459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.04 0.14 0.19 0.08 -0.06 0.08 -0.04 0.03 2 1 -0.17 0.07 0.41 0.20 -0.04 -0.23 0.37 -0.28 0.45 3 1 -0.42 -0.20 0.13 0.33 0.17 -0.05 -0.44 -0.08 0.03 4 6 0.00 0.04 -0.05 0.01 0.03 0.05 0.02 -0.00 -0.04 5 6 0.04 0.07 -0.05 -0.04 -0.02 0.05 -0.02 -0.02 -0.01 6 6 0.06 0.06 -0.04 -0.06 0.01 0.02 0.01 -0.04 0.02 7 1 0.08 0.08 -0.05 -0.10 -0.03 0.04 0.01 -0.03 0.05 8 1 0.07 0.04 -0.04 -0.10 0.06 -0.02 0.01 -0.04 0.02 9 1 0.05 0.06 -0.04 -0.01 0.04 0.02 0.02 -0.07 0.01 10 6 0.02 0.12 -0.04 0.03 -0.03 0.02 -0.05 0.02 0.01 11 1 -0.05 0.05 0.02 0.05 -0.01 -0.04 -0.06 0.02 0.06 12 1 0.10 0.13 -0.11 0.03 -0.03 0.03 -0.07 0.03 -0.01 13 1 -0.03 0.24 -0.01 0.07 -0.06 0.04 -0.07 0.04 -0.00 14 1 0.07 0.13 -0.06 -0.01 -0.01 0.05 0.08 0.04 -0.04 15 1 -0.17 -0.06 0.04 0.21 0.14 0.01 0.36 0.21 -0.34 16 1 0.02 -0.01 -0.14 -0.02 0.09 0.04 -0.01 0.02 -0.07 17 8 -0.04 0.02 0.02 -0.08 -0.08 -0.03 0.02 0.03 -0.01 18 6 -0.09 -0.08 0.07 -0.17 -0.17 0.05 -0.00 -0.02 0.01 19 1 -0.11 -0.10 0.20 -0.23 -0.19 0.24 0.00 -0.03 0.05 20 6 -0.07 -0.03 0.03 -0.10 -0.07 0.01 -0.00 -0.02 0.01 21 1 -0.03 -0.06 0.07 0.00 -0.12 0.04 0.00 -0.02 0.02 22 6 0.00 0.06 -0.04 -0.03 0.09 -0.04 0.01 0.00 -0.00 23 1 0.09 0.08 0.00 0.07 0.07 -0.01 0.02 0.05 0.02 24 1 -0.02 0.08 -0.12 -0.14 0.15 -0.10 0.03 0.00 -0.05 25 1 0.00 0.07 -0.06 0.04 0.17 -0.06 -0.01 -0.02 0.01 26 1 -0.15 -0.01 0.00 -0.19 -0.02 -0.01 -0.02 -0.02 0.00 27 1 -0.16 -0.17 0.01 -0.27 -0.32 -0.04 -0.03 -0.04 -0.01 28 17 0.12 -0.09 -0.03 0.10 0.06 -0.02 -0.03 0.03 -0.02 10 11 12 A A A Frequencies -- 219.9950 226.9241 232.9464 Red. masses -- 1.2793 1.6770 1.7091 Frc consts -- 0.0365 0.0509 0.0546 IR Inten -- 4.7775 11.6520 1.8151 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.03 -0.03 0.04 0.03 -0.06 0.00 2 1 -0.08 0.07 -0.08 -0.09 0.09 -0.10 0.04 -0.07 -0.01 3 1 0.18 -0.06 0.02 0.27 -0.12 0.03 0.09 -0.11 -0.00 4 6 0.03 0.01 -0.02 0.04 0.01 -0.04 -0.03 -0.03 -0.04 5 6 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.03 -0.03 -0.06 6 6 0.02 -0.02 0.02 0.06 -0.03 0.02 -0.11 -0.06 0.00 7 1 0.04 0.01 0.01 0.09 0.02 0.03 -0.08 -0.04 -0.10 8 1 0.04 -0.03 0.04 0.09 -0.07 0.04 -0.05 -0.05 0.16 9 1 0.00 -0.03 0.02 0.03 -0.06 0.02 -0.28 -0.10 0.02 10 6 -0.02 -0.01 0.02 -0.06 0.00 0.03 0.06 0.08 -0.08 11 1 -0.07 -0.07 0.04 -0.19 -0.15 0.10 -0.19 -0.23 -0.04 12 1 0.05 -0.02 -0.00 0.10 -0.02 -0.02 0.49 0.07 -0.34 13 1 -0.05 0.07 0.02 -0.16 0.19 0.03 -0.02 0.54 0.12 14 1 0.06 0.03 -0.02 0.10 0.06 -0.04 -0.06 -0.01 -0.04 15 1 -0.08 -0.08 0.18 -0.09 -0.11 0.27 0.04 -0.02 0.07 16 1 -0.01 0.01 -0.06 -0.01 0.01 -0.09 -0.01 -0.03 -0.01 17 8 0.04 0.06 -0.04 0.07 0.10 -0.06 -0.02 -0.02 0.02 18 6 -0.03 -0.06 0.01 -0.01 -0.03 -0.00 0.01 0.01 -0.01 19 1 -0.08 -0.09 0.23 0.06 -0.08 0.08 0.01 0.02 -0.05 20 6 0.03 0.02 -0.03 -0.04 -0.08 0.03 0.01 0.01 -0.00 21 1 0.07 0.02 -0.11 -0.02 -0.10 0.11 0.00 0.01 -0.01 22 6 -0.01 0.01 0.01 0.01 0.03 -0.00 -0.00 -0.01 0.01 23 1 -0.12 0.46 0.13 0.14 -0.30 -0.08 -0.02 0.00 0.00 24 1 0.30 -0.09 -0.31 -0.30 0.16 0.20 0.01 -0.02 0.01 25 1 -0.24 -0.35 0.25 0.24 0.36 -0.17 -0.01 -0.02 0.01 26 1 0.05 0.10 0.01 -0.08 -0.12 -0.00 0.02 0.00 -0.00 27 1 -0.11 -0.25 -0.08 -0.10 -0.04 -0.04 0.05 0.04 0.02 28 17 -0.03 0.00 -0.00 -0.05 0.01 -0.01 0.02 0.04 0.06 13 14 15 A A A Frequencies -- 245.3847 271.4045 281.9668 Red. masses -- 2.4644 2.1546 2.7214 Frc consts -- 0.0874 0.0935 0.1275 IR Inten -- 18.3471 7.7704 36.2129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.04 0.06 0.02 -0.03 -0.06 0.01 -0.00 2 1 -0.01 0.01 0.08 0.16 -0.14 -0.07 -0.08 0.09 0.06 3 1 -0.22 0.06 -0.03 0.03 0.14 -0.02 -0.12 -0.02 -0.01 4 6 0.01 -0.00 0.00 -0.07 -0.03 0.08 0.05 0.02 -0.03 5 6 0.02 0.01 -0.02 -0.03 0.02 0.02 0.04 -0.01 -0.00 6 6 -0.09 -0.00 0.01 0.14 0.08 -0.11 -0.07 -0.03 0.06 7 1 -0.09 -0.02 -0.08 0.33 0.27 -0.31 -0.03 -0.01 -0.07 8 1 -0.06 0.02 0.11 0.31 -0.22 -0.07 0.01 -0.02 0.28 9 1 -0.21 -0.01 0.02 -0.03 0.21 -0.06 -0.30 -0.08 0.08 10 6 0.20 -0.01 -0.08 0.02 0.06 0.01 -0.06 -0.08 0.02 11 1 0.41 0.23 -0.26 -0.05 -0.02 0.02 -0.08 -0.11 0.04 12 1 -0.03 0.02 -0.00 0.16 0.07 -0.10 -0.08 -0.12 0.11 13 1 0.40 -0.34 -0.02 0.02 0.22 0.11 -0.12 -0.11 -0.09 14 1 0.01 -0.03 -0.00 -0.17 -0.08 0.09 0.11 0.03 -0.04 15 1 -0.01 0.02 -0.19 0.16 0.13 -0.11 -0.09 -0.05 -0.04 16 1 -0.05 -0.02 -0.02 -0.10 -0.06 0.16 0.10 0.06 -0.05 17 8 0.07 0.12 -0.06 -0.03 0.01 0.05 -0.07 0.07 0.14 18 6 -0.02 -0.06 -0.01 0.02 -0.05 -0.04 0.10 -0.08 -0.07 19 1 0.03 -0.12 0.17 0.07 -0.07 -0.03 0.19 -0.12 -0.13 20 6 -0.01 -0.06 -0.01 0.01 -0.05 -0.06 0.06 -0.10 -0.13 21 1 0.03 -0.09 0.02 0.05 -0.07 -0.05 0.10 -0.13 -0.09 22 6 -0.01 0.04 0.01 -0.06 0.05 0.02 -0.09 0.09 0.06 23 1 0.02 -0.01 -0.00 -0.13 0.10 0.01 -0.25 0.17 0.02 24 1 -0.12 0.10 0.02 -0.13 0.09 0.01 -0.24 0.17 0.05 25 1 0.08 0.13 0.01 0.02 0.07 0.15 0.06 0.13 0.30 26 1 -0.02 -0.07 -0.01 0.05 -0.06 -0.05 0.13 -0.14 -0.11 27 1 -0.12 -0.17 -0.08 0.08 -0.07 -0.02 0.24 -0.08 -0.02 28 17 -0.05 -0.02 0.08 -0.04 -0.06 0.02 0.05 0.04 -0.04 16 17 18 A A A Frequencies -- 296.7485 308.1701 400.9480 Red. masses -- 1.5782 1.2093 2.2304 Frc consts -- 0.0819 0.0677 0.2113 IR Inten -- 5.1366 6.0582 1.9966 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 0.06 -0.04 0.01 -0.03 0.02 -0.11 -0.03 2 1 0.03 -0.05 -0.03 -0.02 0.01 0.02 -0.02 -0.05 -0.06 3 1 0.25 -0.14 0.05 -0.14 0.07 -0.03 0.06 -0.10 -0.03 4 6 -0.05 -0.01 -0.02 0.02 -0.02 0.03 0.09 -0.09 -0.00 5 6 -0.04 0.00 -0.06 0.01 -0.02 0.04 0.07 -0.06 0.07 6 6 0.01 -0.04 -0.01 -0.01 0.03 -0.03 -0.12 0.07 -0.12 7 1 -0.14 -0.15 0.32 -0.24 -0.18 0.27 -0.19 -0.08 -0.42 8 1 -0.18 0.13 -0.25 -0.27 0.25 -0.39 -0.14 0.11 -0.11 9 1 0.38 -0.12 -0.06 0.45 0.08 -0.08 -0.26 0.37 -0.05 10 6 -0.02 0.12 -0.06 0.05 -0.04 0.03 -0.02 0.12 0.14 11 1 0.17 0.35 -0.05 -0.12 -0.24 0.04 0.10 0.28 0.32 12 1 -0.29 0.19 -0.05 0.31 -0.07 -0.06 -0.24 0.23 0.03 13 1 0.09 -0.12 -0.07 -0.02 0.22 0.12 -0.01 0.06 0.10 14 1 -0.11 0.04 -0.01 0.02 -0.06 0.03 0.16 -0.11 -0.02 15 1 0.04 -0.01 0.27 -0.02 -0.01 -0.15 -0.02 -0.17 0.00 16 1 -0.03 -0.01 0.03 0.01 -0.01 0.03 0.08 -0.06 -0.05 17 8 -0.02 0.02 0.05 0.01 0.03 0.01 0.00 0.01 -0.00 18 6 0.03 -0.02 -0.02 0.01 -0.02 -0.01 0.00 -0.00 0.00 19 1 0.07 -0.03 -0.04 0.04 -0.04 0.02 -0.00 -0.00 0.01 20 6 0.02 -0.03 -0.04 0.01 -0.02 -0.02 0.00 -0.00 0.00 21 1 0.03 -0.04 -0.03 0.02 -0.03 -0.01 0.00 -0.00 0.00 22 6 -0.02 0.02 0.02 -0.01 0.01 0.01 0.00 -0.00 0.00 23 1 -0.08 0.05 0.01 -0.03 0.03 0.00 0.00 -0.00 0.00 24 1 -0.07 0.05 0.01 -0.04 0.03 0.00 -0.00 0.00 -0.00 25 1 0.02 0.03 0.09 0.02 0.02 0.05 0.00 0.00 0.00 26 1 0.04 -0.04 -0.04 0.02 -0.03 -0.02 0.00 -0.00 -0.00 27 1 0.09 -0.02 0.00 0.02 -0.04 -0.01 -0.01 -0.01 -0.00 28 17 0.00 -0.01 0.02 -0.01 0.00 -0.01 -0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 469.4834 500.8862 519.3937 Red. masses -- 4.5266 2.7448 2.3920 Frc consts -- 0.5879 0.4057 0.3802 IR Inten -- 53.8298 6.7682 10.9432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.01 0.04 -0.16 -0.06 0.00 -0.07 -0.01 2 1 -0.02 0.07 0.03 0.12 -0.26 0.00 0.06 -0.20 -0.10 3 1 -0.04 0.04 0.01 0.14 -0.43 -0.08 0.01 0.11 0.01 4 6 0.05 0.01 0.01 -0.09 -0.02 -0.17 -0.09 -0.11 0.15 5 6 0.01 -0.01 -0.02 -0.04 0.14 0.07 0.18 0.11 -0.11 6 6 -0.01 -0.03 -0.01 -0.00 0.20 0.10 -0.02 0.05 0.05 7 1 -0.01 -0.03 -0.00 -0.02 0.18 0.12 -0.13 -0.08 0.08 8 1 -0.01 -0.02 -0.01 -0.02 0.22 0.07 -0.07 0.28 0.21 9 1 -0.00 -0.04 -0.01 0.03 0.22 0.10 -0.11 -0.10 0.03 10 6 -0.01 0.01 -0.01 0.05 -0.06 0.04 -0.06 0.00 -0.05 11 1 -0.01 0.02 0.03 -0.00 -0.14 -0.24 -0.15 -0.09 0.13 12 1 -0.03 0.02 -0.03 0.19 -0.20 0.24 -0.10 -0.07 0.12 13 1 -0.02 0.02 -0.01 0.09 -0.15 0.03 -0.27 0.04 -0.31 14 1 -0.03 -0.00 0.02 0.07 -0.06 -0.20 -0.41 -0.17 0.20 15 1 -0.03 -0.02 -0.03 0.12 0.05 0.18 0.07 -0.00 -0.10 16 1 0.06 -0.06 0.08 -0.09 -0.06 -0.15 -0.02 -0.18 0.27 17 8 0.29 -0.18 0.03 0.02 -0.03 0.02 0.04 0.04 -0.04 18 6 0.12 0.02 0.16 0.01 0.01 0.01 -0.01 -0.00 -0.01 19 1 0.13 0.03 0.16 0.02 0.01 -0.02 0.00 -0.03 0.09 20 6 -0.15 0.05 -0.08 -0.01 0.01 -0.01 -0.01 -0.00 0.01 21 1 -0.29 0.13 -0.09 -0.02 0.01 -0.01 -0.00 -0.00 0.00 22 6 -0.24 0.10 -0.12 -0.02 0.01 -0.01 -0.00 0.00 -0.00 23 1 -0.35 0.17 -0.13 -0.03 0.01 -0.01 0.01 -0.00 0.00 24 1 -0.35 0.16 -0.12 -0.03 0.01 -0.01 -0.00 0.00 -0.01 25 1 -0.14 0.13 0.05 -0.01 0.01 0.01 0.00 0.01 -0.01 26 1 -0.29 0.15 -0.10 -0.02 0.01 -0.01 -0.01 0.00 0.01 27 1 0.12 0.03 0.18 0.05 0.03 0.04 -0.06 -0.06 -0.04 28 17 -0.01 0.00 0.01 -0.00 -0.01 -0.00 0.02 0.00 -0.01 22 23 24 A A A Frequencies -- 757.6982 770.1424 857.5128 Red. masses -- 1.0848 3.1025 1.2285 Frc consts -- 0.3669 1.0842 0.5323 IR Inten -- 3.6540 139.3927 118.9298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.05 -0.09 -0.01 -0.04 -0.01 0.03 2 1 -0.00 0.01 0.01 -0.10 0.14 -0.03 0.02 -0.27 -0.27 3 1 -0.01 -0.01 -0.00 -0.12 0.14 0.00 0.10 0.32 0.05 4 6 0.01 0.00 0.00 0.24 -0.03 0.09 -0.09 -0.03 0.04 5 6 -0.01 -0.00 0.00 -0.10 -0.03 0.05 0.01 -0.03 0.02 6 6 -0.00 0.01 0.00 0.01 0.16 0.11 0.02 0.01 0.02 7 1 0.00 0.01 0.01 0.07 0.27 0.18 -0.03 -0.05 -0.01 8 1 0.00 -0.00 0.00 0.03 0.05 0.04 -0.01 0.08 0.03 9 1 0.01 0.01 0.00 0.08 0.17 0.10 -0.02 0.04 0.03 10 6 -0.00 0.00 -0.01 -0.09 0.02 -0.23 0.00 -0.01 -0.05 11 1 -0.00 0.00 -0.01 -0.08 0.03 -0.28 0.01 0.01 0.06 12 1 -0.00 0.00 -0.01 -0.08 0.05 -0.30 -0.08 0.04 -0.11 13 1 0.00 -0.00 -0.00 -0.05 0.03 -0.16 -0.04 0.04 -0.08 14 1 -0.01 -0.01 0.00 0.17 -0.07 0.11 0.59 0.35 -0.05 15 1 -0.01 -0.02 -0.01 -0.11 -0.44 -0.28 0.06 0.08 -0.09 16 1 0.01 0.00 0.02 0.11 -0.07 0.07 -0.14 -0.01 -0.35 17 8 -0.01 -0.01 0.01 -0.02 -0.02 0.02 0.01 0.01 -0.01 18 6 0.01 0.02 -0.01 -0.02 -0.00 -0.02 0.01 0.00 0.03 19 1 -0.20 0.07 0.25 0.01 -0.01 -0.05 0.02 0.01 -0.04 20 6 0.04 0.05 -0.03 -0.01 -0.01 0.01 0.01 -0.00 -0.01 21 1 -0.13 0.02 0.52 0.02 -0.01 -0.07 0.02 -0.02 0.03 22 6 0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 0.00 -0.01 23 1 -0.24 -0.10 -0.15 0.04 0.01 0.02 -0.08 0.00 -0.04 24 1 0.11 -0.09 0.26 -0.00 0.01 -0.03 0.00 -0.01 0.05 25 1 -0.05 -0.08 0.04 0.00 0.01 -0.01 0.02 -0.02 0.06 26 1 -0.15 -0.44 -0.28 0.03 0.05 0.04 -0.07 0.01 -0.04 27 1 0.04 -0.30 -0.11 -0.00 0.03 0.01 0.01 0.06 0.05 28 17 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.00 25 26 27 A A A Frequencies -- 873.4939 895.9509 940.8326 Red. masses -- 1.8193 1.1349 1.5171 Frc consts -- 0.8179 0.5368 0.7912 IR Inten -- 27.8877 22.2317 26.2525 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.08 -0.01 2 1 -0.00 0.04 0.03 0.01 -0.04 -0.04 0.04 0.10 0.18 3 1 -0.01 -0.04 -0.01 0.01 0.04 0.01 0.02 -0.22 -0.03 4 6 0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.04 -0.04 -0.02 5 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.03 -0.05 0.09 6 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.07 7 1 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.11 -0.25 8 1 0.00 -0.01 -0.01 -0.00 0.02 0.01 -0.06 -0.12 -0.21 9 1 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.06 0.47 0.15 10 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.04 0.03 -0.12 11 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.10 -0.10 0.09 12 1 0.01 -0.01 0.01 -0.01 0.01 -0.02 -0.12 -0.02 0.09 13 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.21 0.03 -0.45 14 1 -0.07 -0.04 0.01 0.09 0.05 -0.01 0.02 -0.27 -0.05 15 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.01 0.22 0.23 16 1 0.01 0.01 0.03 -0.01 0.01 -0.04 -0.02 0.07 0.02 17 8 -0.01 -0.01 -0.03 -0.01 -0.02 0.01 0.00 0.01 -0.01 18 6 -0.09 0.12 0.11 0.05 0.06 -0.03 0.01 -0.00 0.01 19 1 -0.14 0.15 0.09 -0.21 0.11 0.29 0.01 -0.01 0.01 20 6 0.04 -0.09 -0.11 0.00 -0.00 0.00 0.00 0.00 0.00 21 1 -0.16 0.02 -0.14 -0.34 0.19 -0.09 0.00 -0.00 0.00 22 6 0.11 -0.08 -0.00 -0.03 -0.05 0.02 -0.00 0.00 -0.00 23 1 -0.21 0.18 -0.03 0.34 0.08 0.21 -0.01 -0.00 -0.00 24 1 -0.26 0.13 -0.01 -0.21 0.12 -0.34 0.00 -0.00 0.00 25 1 0.47 0.03 0.59 0.10 0.15 -0.09 -0.01 -0.00 -0.00 26 1 -0.14 0.02 -0.14 0.36 -0.18 0.08 -0.00 0.00 0.00 27 1 -0.15 0.13 0.08 0.06 -0.32 -0.15 -0.00 -0.00 -0.00 28 17 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 945.1768 1019.1288 1022.2498 Red. masses -- 1.5704 1.9535 1.3282 Frc consts -- 0.8266 1.1954 0.8178 IR Inten -- 34.6959 764.2513 133.7252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 0.00 0.04 -0.12 -0.07 -0.04 0.03 -0.01 2 1 -0.01 -0.13 -0.14 -0.06 0.09 0.04 0.07 -0.11 0.02 3 1 0.02 0.14 0.02 -0.14 -0.21 -0.08 0.09 -0.11 -0.02 4 6 0.05 0.04 0.03 -0.09 0.12 0.07 0.05 -0.02 0.00 5 6 -0.00 0.12 0.01 -0.03 -0.03 0.00 0.00 0.01 -0.02 6 6 -0.08 -0.10 -0.02 -0.03 0.01 -0.00 -0.09 0.05 -0.02 7 1 0.11 0.11 -0.06 0.10 0.19 0.10 0.15 0.41 0.29 8 1 -0.01 -0.42 -0.28 0.03 -0.12 -0.04 0.07 -0.25 -0.02 9 1 0.15 0.03 -0.03 0.06 -0.05 -0.02 0.14 -0.26 -0.10 10 6 0.03 0.09 0.01 0.08 -0.03 0.00 0.06 -0.05 -0.00 11 1 -0.15 -0.14 -0.19 0.04 -0.04 0.39 0.08 0.01 0.44 12 1 0.13 -0.17 0.51 -0.17 0.05 -0.01 -0.18 0.08 -0.12 13 1 -0.09 -0.10 -0.28 -0.14 0.10 -0.20 -0.12 0.12 -0.13 14 1 0.11 0.16 0.03 -0.08 0.16 0.07 0.15 -0.16 -0.03 15 1 0.01 -0.11 -0.15 -0.10 -0.34 -0.11 0.05 0.24 0.16 16 1 -0.01 -0.15 -0.06 0.07 0.53 0.05 -0.03 -0.20 -0.04 17 8 -0.00 -0.01 0.02 -0.04 0.02 -0.07 0.01 -0.01 0.02 18 6 -0.01 0.00 -0.01 0.08 -0.01 0.08 -0.02 -0.00 -0.03 19 1 -0.01 0.01 -0.01 0.01 0.00 0.03 0.01 -0.01 -0.02 20 6 -0.00 0.00 -0.00 0.05 -0.01 0.03 -0.04 0.01 -0.02 21 1 -0.00 -0.00 -0.00 0.04 -0.00 0.04 -0.05 0.02 -0.03 22 6 0.00 -0.00 0.00 -0.03 0.00 -0.04 0.02 -0.00 0.03 23 1 0.01 -0.00 0.01 -0.08 0.02 -0.05 0.05 -0.01 0.04 24 1 0.00 0.00 -0.01 -0.07 0.02 -0.04 0.04 -0.01 0.03 25 1 0.00 0.00 -0.00 -0.02 0.00 -0.01 0.02 -0.00 0.01 26 1 0.01 -0.01 -0.00 0.04 0.01 0.04 -0.05 0.01 -0.03 27 1 0.02 -0.01 0.01 -0.03 0.02 0.00 0.02 -0.02 -0.00 28 17 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 31 32 33 A A A Frequencies -- 1027.0703 1057.2892 1081.0543 Red. masses -- 2.5720 1.5734 1.6310 Frc consts -- 1.5985 1.0363 1.1231 IR Inten -- 52.1946 828.6800 28.3157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.01 0.10 0.03 -0.00 0.04 0.01 0.10 2 1 0.04 -0.07 -0.01 -0.10 0.46 0.20 -0.09 0.09 -0.13 3 1 0.07 0.02 0.01 -0.18 0.01 0.00 -0.04 0.46 0.13 4 6 0.04 -0.03 -0.01 -0.05 -0.05 -0.01 -0.02 -0.03 -0.13 5 6 0.01 0.01 -0.01 -0.05 0.01 -0.00 0.00 -0.04 -0.09 6 6 -0.02 0.01 -0.01 0.03 0.02 -0.04 -0.03 0.03 0.10 7 1 0.03 0.09 0.07 -0.08 -0.10 0.05 0.08 0.14 -0.07 8 1 0.02 -0.06 -0.00 0.01 0.19 0.14 -0.04 -0.15 -0.17 9 1 0.03 -0.07 -0.03 -0.12 -0.20 -0.06 0.13 0.37 0.13 10 6 -0.00 -0.01 0.00 0.06 0.03 0.01 0.05 -0.05 0.04 11 1 0.01 0.01 0.02 -0.05 -0.09 0.17 0.06 -0.01 0.27 12 1 -0.00 0.01 -0.03 -0.05 -0.04 0.23 -0.07 0.03 -0.06 13 1 0.01 0.01 0.02 -0.12 0.03 -0.23 -0.03 0.05 0.00 14 1 0.04 -0.10 -0.02 0.25 0.01 -0.06 -0.42 0.22 -0.04 15 1 0.05 0.17 0.08 -0.12 -0.32 -0.08 0.00 -0.19 -0.24 16 1 -0.00 -0.19 -0.03 -0.37 -0.07 -0.04 0.01 -0.12 -0.02 17 8 -0.00 -0.00 0.01 0.05 -0.02 0.06 0.01 -0.00 0.01 18 6 -0.08 0.08 0.04 -0.09 0.03 -0.06 -0.02 0.01 -0.01 19 1 -0.14 0.12 0.04 -0.02 0.02 -0.02 -0.01 0.01 -0.00 20 6 0.22 -0.08 0.12 0.01 -0.01 -0.02 -0.00 -0.00 -0.01 21 1 0.42 -0.19 0.16 0.05 -0.03 -0.01 0.02 -0.01 -0.00 22 6 -0.15 0.00 -0.17 -0.00 0.00 0.01 -0.00 0.00 0.00 23 1 -0.24 0.03 -0.19 0.04 -0.02 0.01 0.02 -0.01 0.01 24 1 -0.21 0.04 -0.18 0.03 -0.01 0.00 0.02 -0.01 0.00 25 1 -0.12 0.01 -0.12 -0.02 -0.00 -0.03 -0.01 -0.00 -0.01 26 1 0.41 -0.17 0.17 0.07 -0.06 -0.01 0.02 -0.02 -0.01 27 1 -0.13 0.13 0.06 0.00 0.02 0.01 -0.00 0.00 0.00 28 17 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1105.1657 1121.0737 1134.2594 Red. masses -- 2.3004 1.6654 2.4445 Frc consts -- 1.6555 1.2332 1.8530 IR Inten -- 80.3229 192.7442 284.5714 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.05 0.07 0.03 -0.04 0.00 0.05 0.06 2 1 -0.05 0.23 0.08 -0.04 0.32 0.20 -0.02 0.02 -0.04 3 1 -0.06 0.17 0.06 -0.13 -0.16 -0.04 0.01 0.20 0.07 4 6 -0.02 -0.13 -0.04 -0.09 -0.06 0.05 0.00 -0.10 -0.05 5 6 -0.01 -0.01 -0.01 0.11 0.06 -0.03 -0.03 -0.05 0.01 6 6 -0.04 0.04 -0.03 -0.08 -0.02 0.04 -0.01 0.05 -0.05 7 1 0.03 0.17 0.16 0.14 0.22 -0.03 0.01 0.14 0.20 8 1 0.04 -0.05 0.05 -0.01 -0.32 -0.20 0.05 0.04 0.12 9 1 0.02 -0.18 -0.07 0.20 0.14 0.03 -0.04 -0.24 -0.09 10 6 -0.00 0.04 0.02 -0.09 -0.04 0.01 0.01 0.06 0.01 11 1 -0.06 -0.04 -0.14 0.07 0.14 -0.22 -0.09 -0.08 -0.14 12 1 0.08 -0.06 0.17 0.10 0.04 -0.26 0.07 -0.08 0.25 13 1 0.01 -0.06 -0.03 0.16 -0.03 0.34 -0.02 -0.08 -0.12 14 1 0.12 -0.19 -0.07 0.31 0.02 -0.02 -0.02 -0.23 -0.05 15 1 -0.03 -0.08 -0.03 -0.08 -0.14 0.05 0.01 0.01 -0.04 16 1 -0.02 -0.10 -0.08 -0.14 -0.01 -0.05 0.16 0.10 -0.05 17 8 -0.09 0.03 -0.06 0.00 -0.00 -0.01 -0.06 0.00 -0.10 18 6 0.14 -0.10 0.01 -0.00 0.02 0.03 0.07 0.06 0.19 19 1 0.07 -0.08 -0.04 0.02 0.01 0.03 0.07 0.03 0.16 20 6 0.01 0.08 0.14 -0.00 -0.02 -0.04 -0.00 -0.08 -0.13 21 1 -0.23 0.21 0.10 0.04 -0.04 -0.02 0.14 -0.16 -0.08 22 6 0.01 -0.06 -0.08 -0.01 0.02 0.02 -0.03 0.07 0.08 23 1 -0.24 0.16 -0.09 0.06 -0.04 0.03 0.22 -0.16 0.09 24 1 -0.29 0.11 -0.07 0.07 -0.02 0.01 0.27 -0.09 0.06 25 1 0.22 0.02 0.27 -0.06 -0.00 -0.07 -0.25 -0.01 -0.29 26 1 -0.22 0.19 0.08 0.05 -0.05 -0.02 0.14 -0.13 -0.08 27 1 0.11 -0.08 -0.03 0.02 0.01 0.04 0.06 0.04 0.12 28 17 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 37 38 39 A A A Frequencies -- 1198.1220 1241.2959 1268.8840 Red. masses -- 1.7276 2.2357 1.7560 Frc consts -- 1.4612 2.0296 1.6658 IR Inten -- 2.2464 209.7275 598.2373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 -0.02 0.05 0.01 -0.03 0.07 2 1 -0.01 0.00 -0.01 -0.05 0.06 -0.07 -0.06 -0.05 -0.15 3 1 -0.00 0.02 0.01 -0.03 0.19 0.06 -0.03 0.23 0.09 4 6 -0.01 -0.01 -0.01 0.02 0.03 -0.06 -0.07 -0.00 -0.07 5 6 0.00 0.00 0.00 -0.02 0.23 0.14 0.08 -0.00 0.15 6 6 -0.00 -0.00 -0.00 0.03 -0.07 -0.03 -0.04 -0.01 -0.05 7 1 0.00 0.01 0.00 -0.15 -0.34 -0.18 0.07 0.15 0.10 8 1 0.00 -0.01 -0.00 0.00 -0.06 -0.08 0.05 -0.10 0.06 9 1 0.00 -0.01 -0.00 -0.08 -0.15 -0.04 0.07 -0.21 -0.10 10 6 0.00 -0.00 -0.00 0.01 -0.10 -0.05 -0.03 0.00 -0.03 11 1 0.00 -0.00 0.00 0.14 0.09 0.23 -0.01 0.02 -0.20 12 1 -0.00 0.00 -0.00 -0.22 0.12 -0.36 0.00 0.04 -0.14 13 1 0.00 0.00 0.00 -0.09 0.22 0.03 -0.02 -0.01 -0.04 14 1 0.08 0.02 -0.02 -0.02 -0.29 -0.08 -0.07 -0.32 -0.09 15 1 0.00 -0.01 -0.01 0.01 -0.13 -0.12 0.02 -0.08 -0.12 16 1 0.00 0.02 0.06 -0.09 -0.32 0.00 0.19 0.51 0.09 17 8 -0.03 -0.04 0.03 -0.06 -0.00 -0.05 0.07 0.00 0.06 18 6 0.09 0.13 -0.08 0.04 0.00 0.06 -0.03 -0.01 -0.07 19 1 0.14 -0.04 0.49 0.12 -0.05 0.08 -0.12 0.05 -0.09 20 6 -0.08 -0.11 0.07 0.00 -0.00 -0.00 0.02 0.02 -0.01 21 1 0.11 -0.12 -0.29 0.01 -0.01 0.00 0.06 -0.02 0.06 22 6 0.05 0.06 -0.04 -0.01 0.01 0.00 -0.01 -0.02 0.01 23 1 -0.23 -0.06 -0.19 0.01 -0.01 0.00 0.04 0.02 0.04 24 1 0.13 -0.05 0.25 0.01 -0.00 0.00 -0.05 0.01 -0.07 25 1 -0.07 -0.12 0.08 -0.02 0.00 -0.02 0.03 0.03 -0.02 26 1 -0.02 0.27 0.21 -0.00 0.01 0.00 -0.10 0.01 -0.06 27 1 -0.28 -0.21 -0.34 0.18 -0.05 0.09 -0.36 0.11 -0.17 28 17 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 40 41 42 A A A Frequencies -- 1278.1966 1319.9816 1330.5907 Red. masses -- 1.2481 1.0960 1.4027 Frc consts -- 1.2014 1.1251 1.4632 IR Inten -- 36.7891 22.7665 2.8703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 2 1 -0.01 -0.01 -0.02 0.00 -0.02 -0.01 -0.01 0.00 -0.01 3 1 -0.00 0.03 0.01 0.01 0.01 0.00 0.00 0.03 0.01 4 6 -0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.01 5 6 0.02 -0.00 0.03 -0.00 0.00 -0.01 0.02 -0.02 0.02 6 6 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 7 1 0.01 0.03 0.02 0.01 0.00 -0.01 0.01 0.03 0.03 8 1 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.02 9 1 0.01 -0.04 -0.02 0.00 0.01 0.00 0.02 -0.02 -0.01 10 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 11 1 -0.00 0.00 -0.04 0.00 0.00 0.01 -0.01 -0.00 -0.05 12 1 0.00 0.01 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.02 13 1 -0.01 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.02 -0.02 14 1 -0.05 -0.07 -0.01 0.04 -0.01 -0.01 -0.03 0.02 -0.00 15 1 0.00 -0.02 -0.02 0.00 0.01 -0.00 0.01 0.02 -0.00 16 1 0.03 0.09 -0.03 -0.04 0.04 0.04 -0.02 0.10 0.03 17 8 0.03 0.02 -0.00 -0.01 -0.02 0.00 0.01 -0.00 -0.02 18 6 -0.03 -0.05 0.02 -0.02 -0.02 0.02 -0.01 0.03 0.01 19 1 -0.30 0.14 -0.24 0.56 -0.32 0.12 0.03 -0.01 0.03 20 6 -0.04 -0.05 0.03 -0.01 0.06 -0.02 -0.15 0.08 -0.00 21 1 -0.40 0.18 -0.24 -0.19 0.13 0.05 0.61 -0.32 0.11 22 6 0.05 0.07 -0.04 0.02 -0.00 -0.02 0.03 -0.05 -0.04 23 1 -0.21 -0.06 -0.19 -0.06 0.04 -0.03 -0.02 0.13 0.02 24 1 0.13 -0.03 0.25 0.01 -0.00 0.06 -0.13 0.02 0.05 25 1 -0.07 -0.12 0.07 0.05 0.00 0.05 0.18 -0.00 0.19 26 1 0.45 -0.14 0.21 0.42 -0.30 0.03 0.35 -0.17 0.11 27 1 0.25 -0.03 0.14 -0.39 0.23 -0.05 0.38 -0.19 0.09 28 17 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 -- 1354.3072 1402.0301 1420.2471 Red. masses -- 1.3421 1.2628 1.3115 Frc consts -- 1.4504 1.4625 1.5586 IR Inten -- 37.3439 371.6277 23.7683 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.05 -0.03 -0.06 -0.01 0.01 -0.01 -0.01 2 1 -0.01 0.16 0.15 -0.08 0.10 0.07 -0.02 0.07 0.04 3 1 -0.02 -0.01 -0.05 0.08 0.22 0.02 -0.01 0.04 -0.00 4 6 -0.01 -0.02 -0.02 0.03 0.01 -0.02 -0.01 -0.01 -0.01 5 6 0.07 -0.04 0.13 0.04 -0.02 0.01 0.01 0.02 0.05 6 6 -0.02 0.03 -0.04 -0.02 -0.02 -0.01 -0.02 -0.09 -0.06 7 1 -0.09 -0.03 0.13 0.08 0.11 0.01 0.20 0.25 0.17 8 1 0.10 -0.13 0.06 -0.02 0.08 0.09 -0.06 0.33 0.36 9 1 -0.01 -0.17 -0.06 0.08 0.04 -0.01 0.14 0.34 0.00 10 6 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.02 0.01 -0.10 11 1 -0.04 -0.04 -0.18 -0.00 0.01 -0.04 -0.06 -0.02 0.31 12 1 -0.04 0.07 -0.14 0.04 -0.00 -0.02 -0.08 -0.15 0.29 13 1 -0.08 -0.03 -0.14 -0.00 -0.03 -0.02 0.24 0.07 0.34 14 1 -0.37 0.66 0.11 -0.00 -0.00 -0.02 -0.06 0.10 0.01 15 1 0.02 0.09 0.12 0.12 0.19 0.05 0.02 0.03 0.03 16 1 0.04 -0.34 -0.11 -0.34 0.32 0.18 0.08 -0.13 -0.03 17 8 -0.01 -0.00 -0.00 -0.01 -0.01 -0.02 -0.00 0.00 -0.00 18 6 0.00 0.00 0.00 -0.08 0.05 -0.01 0.01 -0.01 0.00 19 1 0.07 -0.04 0.04 0.39 -0.19 0.04 -0.04 0.02 0.01 20 6 0.01 -0.00 -0.00 0.06 -0.03 0.03 -0.01 0.00 -0.00 21 1 -0.05 0.03 -0.00 -0.17 0.09 -0.01 0.02 -0.01 -0.00 22 6 -0.00 0.00 0.00 -0.03 0.01 -0.01 0.01 -0.00 0.01 23 1 0.00 -0.01 -0.00 0.08 -0.04 0.02 -0.04 0.00 -0.01 24 1 0.01 -0.00 -0.00 0.08 -0.05 0.02 -0.03 0.02 -0.02 25 1 -0.01 0.00 -0.01 0.01 0.02 0.05 -0.02 -0.01 -0.03 26 1 -0.00 -0.01 -0.01 -0.17 0.12 -0.02 0.02 -0.02 -0.00 27 1 -0.03 0.02 0.00 0.43 -0.26 0.10 -0.05 0.05 -0.00 28 17 -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 -- 1423.4054 1428.2540 1429.9158 Red. masses -- 1.2507 1.2511 1.2755 Frc consts -- 1.4931 1.5037 1.5365 IR Inten -- 4.1666 57.5774 8.7000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.02 -0.01 -0.10 -0.04 -0.00 0.00 0.01 2 1 0.10 -0.20 -0.15 -0.17 0.33 0.24 -0.00 -0.02 -0.02 3 1 -0.04 -0.27 -0.01 0.04 0.42 0.01 0.01 -0.02 0.00 4 6 -0.01 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.01 -0.01 5 6 0.01 -0.00 0.02 -0.02 0.01 -0.03 0.04 -0.03 0.02 6 6 -0.01 -0.00 -0.01 0.01 0.01 0.02 0.01 0.09 0.03 7 1 0.01 0.02 0.03 -0.04 -0.06 -0.04 -0.22 -0.23 -0.08 8 1 0.01 0.01 0.04 -0.01 -0.04 -0.09 0.12 -0.36 -0.23 9 1 0.02 0.02 -0.01 -0.05 -0.04 0.01 -0.08 -0.30 -0.03 10 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.03 0.03 -0.10 11 1 -0.01 0.00 0.04 -0.02 -0.02 0.03 -0.11 -0.04 0.38 12 1 0.00 -0.02 0.02 -0.03 -0.01 0.04 0.00 -0.18 0.32 13 1 0.03 -0.00 0.03 0.03 0.01 0.05 0.33 -0.05 0.37 14 1 -0.04 0.05 0.00 0.06 -0.10 -0.00 -0.01 0.03 -0.01 15 1 -0.13 -0.23 -0.12 0.20 0.34 0.21 0.00 -0.01 -0.04 16 1 0.06 -0.06 -0.03 0.05 -0.02 -0.03 -0.04 0.08 0.06 17 8 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 18 6 -0.01 0.01 -0.00 0.05 -0.03 0.00 -0.02 0.01 -0.00 19 1 0.05 -0.03 -0.05 -0.21 0.10 -0.03 0.05 -0.02 -0.02 20 6 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 21 1 -0.04 0.02 0.03 0.05 -0.02 0.00 -0.02 0.01 -0.00 22 6 -0.09 0.02 -0.08 -0.05 0.01 -0.05 0.01 -0.00 0.01 23 1 0.46 -0.01 0.15 0.27 0.02 0.09 -0.03 -0.01 -0.01 24 1 0.30 -0.25 0.29 0.16 -0.14 0.18 -0.02 0.02 -0.03 25 1 0.23 0.09 0.42 0.14 0.05 0.24 -0.02 -0.01 -0.03 26 1 -0.02 0.04 0.02 0.05 -0.03 0.01 -0.02 0.02 -0.00 27 1 0.02 -0.07 -0.03 -0.21 0.13 -0.05 0.06 -0.05 0.01 28 17 -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 -- 1471.9498 1494.0357 1495.2653 Red. masses -- 1.4204 1.0685 1.0766 Frc consts -- 1.8131 1.4052 1.4182 IR Inten -- 6.1187 56.6674 84.4965 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.01 0.01 -0.01 -0.01 -0.02 -0.00 0.02 2 1 -0.12 0.11 -0.17 -0.00 0.00 0.01 -0.04 0.04 -0.00 3 1 -0.18 0.01 0.01 -0.06 0.06 0.00 0.15 -0.08 0.00 4 6 -0.07 0.14 0.02 -0.01 0.02 0.01 0.01 0.02 -0.00 5 6 0.03 -0.07 -0.01 -0.00 -0.02 -0.02 0.02 -0.02 -0.01 6 6 -0.00 0.01 -0.01 -0.00 0.02 -0.02 -0.01 0.02 -0.03 7 1 -0.05 -0.02 0.11 -0.17 -0.15 0.16 -0.20 -0.18 0.20 8 1 0.08 -0.04 0.13 0.18 -0.21 0.16 0.23 -0.23 0.27 9 1 0.04 0.11 0.00 0.06 0.17 0.01 0.12 0.23 0.00 10 6 -0.01 0.04 0.01 0.01 -0.04 -0.00 -0.02 -0.01 0.00 11 1 -0.15 -0.13 0.09 0.21 0.20 -0.26 0.14 0.18 0.03 12 1 0.15 0.07 -0.17 -0.15 -0.11 0.28 0.20 -0.08 0.02 13 1 0.11 -0.36 -0.10 -0.18 0.47 0.09 -0.08 0.02 -0.08 14 1 0.06 -0.41 -0.06 0.00 -0.10 -0.00 -0.01 -0.07 -0.01 15 1 0.08 0.02 -0.01 -0.01 0.00 0.07 0.06 0.01 -0.19 16 1 0.22 -0.47 -0.22 0.10 -0.04 -0.12 -0.24 0.04 -0.01 17 8 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 18 6 -0.03 0.02 0.00 -0.02 0.02 0.02 0.02 -0.03 -0.03 19 1 0.17 -0.08 -0.04 0.12 -0.01 -0.23 -0.14 0.01 0.31 20 6 0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.02 21 1 -0.04 0.02 0.02 -0.04 -0.02 0.17 0.06 0.03 -0.25 22 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 23 1 -0.03 -0.01 -0.01 -0.03 -0.06 -0.03 0.04 0.08 0.04 24 1 -0.00 0.01 -0.03 0.02 0.01 -0.07 -0.02 -0.01 0.10 25 1 -0.01 -0.00 -0.02 0.01 0.00 0.01 -0.01 -0.00 -0.02 26 1 -0.01 0.03 0.01 0.07 0.15 0.07 -0.10 -0.21 -0.11 27 1 0.07 -0.14 -0.02 -0.05 -0.24 -0.11 0.07 0.31 0.14 28 17 -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 -- 1504.4161 1509.7245 1516.4427 Red. masses -- 1.0748 1.0674 1.0848 Frc consts -- 1.4332 1.4335 1.4697 IR Inten -- 1.6981 44.7393 6.6432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.01 0.00 -0.00 0.01 0.01 -0.02 2 1 -0.02 0.08 0.12 0.06 -0.06 0.08 0.15 -0.20 0.02 3 1 0.25 -0.05 -0.00 0.08 0.03 -0.00 -0.23 0.21 0.01 4 6 0.01 -0.02 -0.00 0.02 0.00 -0.00 0.01 -0.03 -0.02 5 6 -0.01 0.03 0.01 -0.00 0.01 -0.01 -0.01 0.05 -0.02 6 6 0.02 -0.02 -0.02 -0.03 0.02 0.00 0.01 -0.01 -0.03 7 1 -0.02 0.01 0.31 -0.09 -0.13 -0.24 -0.16 -0.13 0.38 8 1 -0.01 -0.04 -0.13 0.15 -0.06 0.32 0.15 -0.22 0.05 9 1 -0.31 0.15 0.05 0.42 -0.01 -0.05 -0.18 0.30 0.05 10 6 -0.03 0.00 -0.01 0.01 0.01 0.01 0.02 0.01 0.02 11 1 0.12 0.20 0.25 -0.14 -0.17 0.01 -0.17 -0.21 0.04 12 1 0.40 -0.08 -0.10 -0.10 0.09 -0.10 -0.11 0.12 -0.15 13 1 -0.03 -0.20 -0.15 0.08 -0.13 0.01 0.11 -0.18 0.01 14 1 -0.01 0.06 0.01 -0.02 -0.01 0.00 0.10 0.06 -0.02 15 1 0.06 0.02 -0.20 -0.05 -0.05 -0.00 -0.18 -0.10 0.35 16 1 -0.04 0.05 0.01 -0.17 0.06 0.00 0.03 0.14 0.23 17 8 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 18 6 0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.00 0.00 19 1 -0.01 0.04 -0.14 -0.10 0.03 0.10 -0.01 0.01 -0.05 20 6 -0.01 -0.01 -0.03 -0.02 -0.01 -0.04 0.00 0.00 0.00 21 1 -0.05 -0.04 0.29 -0.05 -0.05 0.33 0.01 0.00 -0.03 22 6 -0.00 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 23 1 -0.03 -0.14 -0.06 -0.04 -0.24 -0.10 0.05 0.03 0.02 24 1 0.06 0.00 -0.15 0.12 -0.01 -0.24 -0.07 0.03 0.06 25 1 0.04 0.01 0.07 0.08 0.03 0.13 -0.05 -0.06 -0.00 26 1 0.13 0.23 0.13 0.16 0.26 0.14 -0.02 -0.02 -0.02 27 1 -0.09 -0.09 -0.07 -0.02 0.14 0.04 -0.00 -0.03 -0.01 28 17 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 -- 1518.1954 1519.1590 1522.8239 Red. masses -- 1.0423 1.0566 1.0868 Frc consts -- 1.4154 1.4367 1.4849 IR Inten -- 5.8054 21.7573 3.8689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.02 0.01 -0.02 0.01 0.00 -0.04 2 1 0.03 -0.03 0.03 0.15 -0.06 0.35 0.26 -0.26 0.25 3 1 -0.01 0.04 0.00 0.33 0.13 -0.01 -0.07 0.35 0.01 4 6 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.04 -0.00 5 6 -0.00 0.00 -0.00 -0.02 0.01 -0.00 0.02 -0.03 0.02 6 6 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.00 0.00 0.01 7 1 -0.01 -0.01 0.03 -0.03 -0.06 -0.17 0.08 0.08 -0.05 8 1 0.01 -0.02 0.00 0.06 -0.00 0.17 -0.08 0.08 -0.10 9 1 -0.02 0.02 0.00 0.24 -0.03 -0.03 -0.05 -0.10 -0.00 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 -0.00 -0.01 11 1 -0.01 -0.01 0.01 -0.02 -0.00 0.10 0.15 0.21 0.06 12 1 0.00 0.01 -0.01 0.10 0.01 -0.08 0.24 -0.12 0.08 13 1 0.01 -0.02 -0.00 0.03 -0.13 -0.05 -0.06 0.04 -0.05 14 1 -0.00 -0.00 -0.00 -0.06 -0.04 0.01 -0.09 -0.14 -0.01 15 1 -0.03 -0.03 0.04 -0.10 -0.16 -0.07 -0.28 -0.26 0.34 16 1 -0.00 0.01 -0.00 -0.02 0.01 -0.16 -0.04 -0.06 -0.21 17 8 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.02 0.03 -0.00 -0.01 -0.02 19 1 -0.02 0.01 -0.01 0.08 0.04 -0.30 -0.01 -0.04 0.19 20 6 -0.01 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 21 1 -0.02 -0.00 -0.04 0.01 0.00 -0.06 0.01 0.00 -0.02 22 6 -0.03 -0.04 0.02 0.01 -0.02 -0.02 -0.00 0.01 0.01 23 1 -0.37 0.32 0.00 0.06 0.30 0.13 -0.00 -0.14 -0.05 24 1 0.42 -0.24 -0.04 -0.16 0.02 0.30 0.04 0.01 -0.12 25 1 0.35 0.53 -0.31 -0.11 -0.06 -0.17 0.02 -0.01 0.09 26 1 0.01 -0.00 0.03 -0.03 -0.05 -0.03 -0.01 -0.02 -0.01 27 1 0.01 -0.02 0.00 -0.14 -0.25 -0.15 0.09 0.14 0.08 28 17 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 -- 1530.9288 1535.1188 1557.8878 Red. masses -- 1.0700 1.1002 1.0826 Frc consts -- 1.4775 1.5276 1.5480 IR Inten -- 48.7626 9.9725 107.7811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.00 -0.02 0.00 0.00 -0.01 -0.00 -0.01 2 1 0.07 0.02 0.27 0.07 -0.01 0.22 0.04 0.01 0.15 3 1 0.36 0.02 -0.00 0.31 0.02 0.00 0.13 0.07 -0.00 4 6 -0.02 0.01 0.00 -0.02 0.04 0.00 -0.05 0.01 -0.03 5 6 0.00 0.00 -0.01 0.04 -0.03 -0.00 -0.02 -0.01 0.00 6 6 0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.01 0.01 7 1 -0.01 0.00 0.10 0.04 0.08 0.19 -0.01 -0.03 -0.11 8 1 0.00 -0.03 -0.04 -0.06 -0.00 -0.17 0.03 0.00 0.08 9 1 -0.09 0.05 0.02 -0.24 0.04 0.03 0.13 -0.05 -0.02 10 6 0.02 0.00 0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.11 -0.16 -0.10 -0.12 -0.18 -0.20 0.09 0.11 0.03 12 1 -0.22 0.08 -0.02 -0.30 0.08 0.04 0.11 -0.05 0.03 13 1 0.05 0.02 0.07 0.05 0.11 0.12 -0.07 0.03 -0.08 14 1 0.03 -0.05 -0.01 -0.00 -0.13 -0.02 0.33 0.14 -0.08 15 1 -0.02 -0.10 -0.22 -0.03 -0.12 -0.20 -0.03 -0.05 -0.04 16 1 0.10 -0.04 -0.02 -0.02 -0.09 -0.07 0.50 -0.20 0.63 17 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 18 6 -0.01 0.01 0.01 -0.01 -0.01 -0.03 -0.03 -0.01 -0.01 19 1 0.06 -0.01 -0.09 -0.03 -0.05 0.26 0.00 -0.05 0.08 20 6 -0.00 0.03 0.04 0.01 -0.02 -0.03 0.01 -0.00 -0.00 21 1 0.11 0.03 -0.32 -0.10 -0.01 0.25 -0.04 0.01 0.04 22 6 -0.01 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 23 1 -0.06 -0.34 -0.14 0.04 0.20 0.09 -0.00 0.02 0.01 24 1 0.15 -0.01 -0.34 -0.09 0.00 0.20 -0.00 -0.00 0.02 25 1 0.09 0.04 0.19 -0.05 -0.03 -0.11 0.00 0.00 -0.01 26 1 -0.11 -0.29 -0.12 0.08 0.24 0.10 0.01 0.04 0.02 27 1 -0.01 -0.10 -0.04 0.13 0.20 0.12 0.11 0.05 0.07 28 17 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 -- 1640.4435 2736.9397 2762.6733 Red. masses -- 1.3287 1.0927 1.0567 Frc consts -- 2.1067 4.8227 4.7520 IR Inten -- 1616.4935 267.6619 399.2626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 2 1 -0.05 0.10 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 1 0.02 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.01 -0.09 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.08 0.07 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 1 -0.06 -0.09 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.05 -0.08 0.04 -0.00 -0.00 0.00 -0.00 -0.01 0.00 9 1 0.04 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 -0.00 0.10 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 1 0.03 0.01 -0.05 -0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.12 0.02 0.08 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 15 1 0.05 0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 0.61 0.28 -0.50 0.02 0.02 -0.01 0.05 0.02 -0.02 17 8 0.03 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 18 6 -0.06 0.02 -0.05 0.04 0.05 -0.06 -0.01 -0.05 -0.03 19 1 0.11 -0.16 0.25 -0.16 -0.34 -0.09 0.41 0.80 0.15 20 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 -0.04 0.02 0.02 0.01 0.03 0.01 -0.00 -0.01 -0.00 22 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 24 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 25 1 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 26 1 -0.03 0.04 0.01 0.01 0.01 -0.03 -0.00 -0.00 0.01 27 1 0.26 0.09 0.09 -0.34 -0.29 0.80 -0.15 -0.16 0.34 28 17 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 -- 3008.0624 3027.7197 3032.6393 Red. masses -- 1.0586 1.0360 1.0467 Frc consts -- 5.6433 5.5958 5.6716 IR Inten -- 84.8802 51.0646 11.1025 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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.03 0.02 3 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.06 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.04 0.00 7 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.23 0.17 -0.04 8 1 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.60 0.30 -0.24 9 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.05 0.27 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.03 11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.14 -0.11 0.00 12 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.14 0.06 13 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.39 -0.19 0.27 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.02 0.01 16 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 -0.00 -0.03 -0.06 0.00 0.00 0.01 -0.00 -0.00 0.00 21 1 0.31 0.62 0.10 -0.03 -0.06 -0.01 -0.00 0.00 0.00 22 6 -0.01 0.00 0.00 -0.03 -0.00 -0.04 -0.00 0.00 -0.00 23 1 -0.01 -0.01 0.03 -0.23 -0.20 0.53 -0.01 -0.01 0.02 24 1 0.01 0.03 0.01 0.27 0.54 0.09 0.01 0.01 0.00 25 1 0.08 -0.08 -0.04 0.34 -0.33 -0.17 0.01 -0.01 -0.00 26 1 -0.26 -0.23 0.60 0.02 0.02 -0.06 0.00 0.00 -0.01 27 1 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 28 17 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 -- 3034.5411 3037.3269 3039.1973 Red. masses -- 1.0373 1.0493 1.1031 Frc consts -- 5.6280 5.7035 6.0034 IR Inten -- 55.0964 14.1041 74.3438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 2 1 0.59 0.35 -0.21 -0.04 -0.02 0.01 -0.02 -0.01 0.01 3 1 0.00 -0.05 0.48 -0.00 0.00 -0.01 0.00 0.00 -0.01 4 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.01 0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 7 1 -0.04 0.03 -0.01 -0.16 0.12 -0.03 -0.01 0.01 -0.00 8 1 0.08 0.04 -0.03 0.41 0.21 -0.17 0.02 0.01 -0.01 9 1 0.00 -0.01 0.04 0.02 -0.04 0.19 0.00 -0.00 0.01 10 6 0.00 0.00 -0.00 -0.02 -0.02 0.04 -0.00 -0.00 0.00 11 1 -0.00 0.00 0.00 -0.20 0.15 -0.00 -0.01 0.00 -0.00 12 1 -0.00 -0.01 -0.01 -0.06 -0.20 -0.08 -0.00 -0.01 -0.00 13 1 -0.01 -0.01 0.01 0.57 0.28 -0.40 0.02 0.01 -0.01 14 1 0.01 -0.01 0.04 -0.01 0.00 -0.04 -0.00 0.00 -0.01 15 1 -0.39 0.25 -0.12 0.02 -0.01 0.01 0.01 -0.01 0.00 16 1 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 17 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 0.07 -0.04 21 1 -0.00 -0.01 -0.00 0.01 0.02 0.00 -0.29 -0.60 -0.12 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.01 23 1 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.06 0.05 -0.14 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.15 0.03 25 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 26 1 -0.01 -0.01 0.02 0.01 0.01 -0.02 -0.25 -0.21 0.61 27 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.02 28 17 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 -- 3066.9504 3085.7275 3091.5218 Red. masses -- 1.0831 1.1022 1.1016 Frc consts -- 6.0026 6.1831 6.2030 IR Inten -- 23.4213 112.4999 80.5137 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 2 1 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 3 1 -0.00 0.02 -0.20 0.00 0.00 -0.00 0.00 -0.00 0.01 4 6 -0.02 0.01 -0.08 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 0.04 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 -0.00 0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.04 0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.17 -0.09 0.95 0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 -0.06 0.04 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.01 0.02 -0.01 0.00 0.00 0.01 21 1 -0.00 -0.00 -0.00 -0.07 -0.14 -0.03 -0.03 -0.05 -0.01 22 6 -0.00 -0.00 0.00 0.05 0.07 -0.04 -0.05 0.06 0.05 23 1 0.00 0.00 -0.00 -0.24 -0.22 0.60 0.12 0.13 -0.30 24 1 0.00 0.00 0.00 -0.31 -0.60 -0.12 -0.17 -0.30 -0.05 25 1 0.00 -0.00 -0.00 0.01 0.02 -0.01 0.59 -0.56 -0.27 26 1 -0.00 -0.00 0.00 -0.06 -0.05 0.14 0.02 0.02 -0.05 27 1 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 28 17 -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 -- 3094.5360 3106.5393 3119.5180 Red. masses -- 1.0999 1.1008 1.0878 Frc consts -- 6.2057 6.2591 6.2372 IR Inten -- 45.6264 62.4888 18.0271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.05 -0.05 0.04 -0.07 -0.00 0.00 -0.00 2 1 0.55 0.35 -0.19 -0.01 0.01 -0.02 -0.01 -0.01 0.00 3 1 -0.02 0.04 -0.50 -0.00 -0.05 0.67 0.00 -0.00 0.04 4 6 0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 -0.00 -0.06 7 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.42 0.34 -0.09 8 1 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.38 -0.20 0.15 9 1 0.00 -0.00 0.01 -0.00 0.01 -0.04 0.09 -0.11 0.64 10 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.02 0.00 -0.00 11 1 0.01 -0.01 0.00 -0.03 0.03 -0.00 0.13 -0.11 0.01 12 1 0.01 0.04 0.02 -0.02 -0.08 -0.04 0.02 0.08 0.04 13 1 0.02 0.01 -0.02 -0.03 -0.02 0.02 0.06 0.03 -0.04 14 1 -0.01 0.01 -0.09 0.04 -0.02 0.19 0.01 -0.00 0.05 15 1 0.41 -0.28 0.14 0.57 -0.38 0.17 0.03 -0.02 0.01 16 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 17 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 23 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 17 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 -- 3126.8721 3154.2701 3166.4993 Red. masses -- 1.0836 1.1050 1.1037 Frc consts -- 6.2420 6.4774 6.5204 IR Inten -- 23.1509 33.0053 25.6674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 2 1 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 3 1 0.00 -0.01 0.09 0.00 -0.00 0.02 0.00 -0.01 0.06 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.01 -0.00 0.02 -0.06 0.05 -0.06 0.01 -0.00 0.00 7 1 0.06 -0.05 0.01 0.58 -0.46 0.10 -0.06 0.05 -0.01 8 1 0.08 0.04 -0.03 0.03 0.03 -0.03 -0.01 -0.01 0.01 9 1 -0.02 0.03 -0.18 0.06 -0.11 0.63 -0.00 0.01 -0.04 10 6 -0.08 -0.01 -0.01 -0.00 -0.01 -0.00 0.02 -0.09 -0.02 11 1 0.55 -0.47 0.03 -0.00 0.00 0.00 -0.46 0.36 -0.03 12 1 0.12 0.46 0.21 0.03 0.08 0.04 0.22 0.69 0.33 13 1 0.27 0.14 -0.20 0.02 0.01 -0.01 0.03 -0.00 -0.02 14 1 -0.00 0.00 -0.01 0.00 -0.00 0.02 0.00 -0.00 0.01 15 1 0.02 -0.01 0.01 0.00 -0.00 0.00 0.02 -0.01 0.00 16 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 17 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 17 and mass 34.96885 Molecular mass: 165.10462 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 929.287511 4861.818690 5049.321166 X 0.999696 -0.014859 0.019682 Y 0.012968 0.995583 0.092981 Z -0.020977 -0.092698 0.995473 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09320 0.01782 0.01715 Rotational constants (GHZ): 1.94207 0.37121 0.35742 1 imaginary frequencies ignored. Zero-point vibrational energy 639744.4 (Joules/Mol) 152.90259 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.56 60.26 77.69 124.23 137.36 (Kelvin) 198.02 217.58 249.18 316.52 326.49 335.16 353.05 390.49 405.69 426.95 443.39 576.87 675.48 720.66 747.29 1090.16 1108.06 1233.77 1256.76 1289.07 1353.65 1359.90 1466.30 1470.79 1477.73 1521.20 1555.40 1590.09 1612.97 1631.95 1723.83 1785.95 1825.64 1839.04 1899.16 1914.42 1948.55 2017.21 2043.42 2047.96 2054.94 2057.33 2117.81 2149.58 2151.35 2164.52 2172.16 2181.82 2184.34 2185.73 2191.00 2202.67 2208.69 2241.45 2360.23 3937.85 3974.87 4327.93 4356.21 4363.29 4366.03 4370.04 4372.73 4412.66 4439.67 4448.01 4452.35 4469.62 4488.29 4498.87 4538.29 4555.89 Zero-point correction= 0.243666 (Hartree/Particle) Thermal correction to Energy= 0.258096 Thermal correction to Enthalpy= 0.259041 Thermal correction to Gibbs Free Energy= 0.201080 Sum of electronic and zero-point Energies= -850.949987 Sum of electronic and thermal Energies= -850.935557 Sum of electronic and thermal Enthalpies= -850.934613 Sum of electronic and thermal Free Energies= -850.992573 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 161.958 49.570 121.988 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.213 Rotational 0.889 2.981 31.501 Vibrational 160.181 43.609 49.275 Vibration 1 0.594 1.983 5.722 Vibration 2 0.595 1.980 5.168 Vibration 3 0.596 1.976 4.665 Vibration 4 0.601 1.959 3.741 Vibration 5 0.603 1.952 3.545 Vibration 6 0.614 1.916 2.837 Vibration 7 0.619 1.901 2.657 Vibration 8 0.627 1.875 2.401 Vibration 9 0.647 1.811 1.959 Vibration 10 0.651 1.800 1.903 Vibration 11 0.654 1.791 1.856 Vibration 12 0.660 1.770 1.763 Vibration 13 0.675 1.726 1.587 Vibration 14 0.681 1.707 1.522 Vibration 15 0.690 1.680 1.435 Vibration 16 0.698 1.658 1.372 Vibration 17 0.767 1.468 0.959 Vibration 18 0.827 1.318 0.739 Vibration 19 0.856 1.248 0.656 Vibration 20 0.874 1.207 0.611 Q Log10(Q) Ln(Q) Total Bot 0.323354D-92 -92.490322 -212.966836 Total V=0 0.387310D+20 19.588059 45.103173 Vib (Bot) 0.226803-106 -106.644351 -245.557693 Vib (Bot) 1 0.653738D+01 0.815404 1.877537 Vib (Bot) 2 0.493953D+01 0.693685 1.597270 Vib (Bot) 3 0.382669D+01 0.582824 1.342001 Vib (Bot) 4 0.238276D+01 0.377080 0.868260 Vib (Bot) 5 0.215146D+01 0.332734 0.766148 Vib (Bot) 6 0.147831D+01 0.169766 0.390900 Vib (Bot) 7 0.134036D+01 0.127221 0.292937 Vib (Bot) 8 0.116239D+01 0.065353 0.150480 Vib (Bot) 9 0.899129D+00 -0.046178 -0.106329 Vib (Bot) 10 0.869108D+00 -0.060926 -0.140287 Vib (Bot) 11 0.844413D+00 -0.073445 -0.169114 Vib (Bot) 12 0.797095D+00 -0.098490 -0.226781 Vib (Bot) 13 0.711568D+00 -0.147784 -0.340285 Vib (Bot) 14 0.681149D+00 -0.166758 -0.383974 Vib (Bot) 15 0.642035D+00 -0.192441 -0.443112 Vib (Bot) 16 0.614248D+00 -0.211656 -0.487356 Vib (Bot) 17 0.444228D+00 -0.352394 -0.811417 Vib (Bot) 18 0.359432D+00 -0.444383 -1.023230 Vib (Bot) 19 0.327866D+00 -0.484304 -1.115150 Vib (Bot) 20 0.310946D+00 -0.507315 -1.168137 Vib (V=0) 0.271663D+06 5.434030 12.512316 Vib (V=0) 1 0.705648D+01 0.848588 1.953946 Vib (V=0) 2 0.546477D+01 0.737572 1.698322 Vib (V=0) 3 0.435922D+01 0.639409 1.472293 Vib (V=0) 4 0.293466D+01 0.467557 1.076590 Vib (V=0) 5 0.270880D+01 0.432777 0.996505 Vib (V=0) 6 0.206058D+01 0.313989 0.722987 Vib (V=0) 7 0.193058D+01 0.285688 0.657821 Vib (V=0) 8 0.176537D+01 0.246835 0.568359 Vib (V=0) 9 0.152880D+01 0.184351 0.424484 Vib (V=0) 10 0.150267D+01 0.176864 0.407244 Vib (V=0) 11 0.148134D+01 0.170655 0.392949 Vib (V=0) 12 0.144094D+01 0.158645 0.365293 Vib (V=0) 13 0.136967D+01 0.136616 0.314571 Vib (V=0) 14 0.134496D+01 0.128711 0.296367 Vib (V=0) 15 0.131376D+01 0.118517 0.272895 Vib (V=0) 16 0.129202D+01 0.111270 0.256210 Vib (V=0) 17 0.116883D+01 0.067753 0.156006 Vib (V=0) 18 0.111579D+01 0.047581 0.109558 Vib (V=0) 19 0.109791D+01 0.040567 0.093408 Vib (V=0) 20 0.108880D+01 0.036949 0.085078 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.833859D+08 7.921093 18.238990 Rotational 0.170977D+07 6.232937 14.351867 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004185 0.000000832 0.000002527 2 1 -0.000008161 -0.000000024 0.000002925 3 1 -0.000003207 0.000001814 0.000005852 4 6 -0.000005501 0.000000649 0.000002726 5 6 -0.000008188 0.000000433 0.000003365 6 6 -0.000007396 -0.000000465 0.000001731 7 1 -0.000009702 -0.000000037 0.000002241 8 1 -0.000003294 0.000000822 0.000000992 9 1 -0.000008121 -0.000001304 -0.000002632 10 6 -0.000007145 0.000002895 0.000007612 11 1 -0.000009902 0.000002696 0.000009980 12 1 -0.000007752 0.000002415 0.000009749 13 1 -0.000002367 0.000003318 0.000009789 14 1 -0.000005900 -0.000001861 -0.000005183 15 1 -0.000002485 0.000000224 0.000002075 16 1 0.000001183 -0.000002501 -0.000000877 17 8 0.000003361 0.000000698 0.000001742 18 6 0.000006586 0.000000215 -0.000003136 19 1 0.000008730 -0.000001078 -0.000004724 20 6 0.000010468 0.000000376 -0.000002896 21 1 0.000009173 -0.000001126 -0.000003592 22 6 0.000012550 -0.000001665 -0.000008198 23 1 0.000010160 -0.000002603 -0.000011037 24 1 0.000015102 -0.000002431 -0.000009646 25 1 0.000015534 -0.000001792 -0.000007948 26 1 0.000012675 0.000000726 -0.000000956 27 1 0.000003451 -0.000001563 -0.000005783 28 17 -0.000015668 0.000000339 0.000003302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015668 RMS 0.000006107 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003606 RMS 0.000000699 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 --- -0.02256 0.00164 0.00191 0.00256 0.00322 Eigenvalues --- 0.00338 0.00382 0.00574 0.00897 0.01554 Eigenvalues --- 0.02405 0.02561 0.03372 0.03974 0.04216 Eigenvalues --- 0.04330 0.04395 0.04638 0.04659 0.04706 Eigenvalues --- 0.04708 0.04837 0.04917 0.05060 0.05296 Eigenvalues --- 0.05478 0.05759 0.06027 0.06424 0.06736 Eigenvalues --- 0.06885 0.07754 0.10020 0.10308 0.10965 Eigenvalues --- 0.12184 0.12300 0.12578 0.12846 0.13158 Eigenvalues --- 0.13305 0.14368 0.14423 0.14482 0.14940 Eigenvalues --- 0.15507 0.15670 0.15959 0.17420 0.17491 Eigenvalues --- 0.18612 0.19358 0.21876 0.23699 0.25431 Eigenvalues --- 0.26427 0.27133 0.29704 0.29854 0.30529 Eigenvalues --- 0.31407 0.32154 0.33070 0.33093 0.33145 Eigenvalues --- 0.33195 0.33264 0.33386 0.33538 0.33586 Eigenvalues --- 0.34293 0.34480 0.34574 0.34806 0.35075 Eigenvalues --- 0.35430 0.38504 0.42264 Eigenvectors required to have negative eigenvalues: R17 R10 R7 R5 D13 1 -0.63472 0.59754 0.26445 -0.12426 0.11337 A50 D11 D35 D34 D36 1 0.11050 -0.10218 -0.07258 -0.07226 -0.07125 Angle between quadratic step and forces= 68.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R2 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 R3 2.88248 0.00000 0.00000 0.00001 0.00001 2.88249 R4 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 R5 2.74591 0.00000 0.00000 0.00001 0.00001 2.74592 R6 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 R7 2.29932 0.00000 0.00000 -0.00001 -0.00001 2.29930 R8 2.85117 0.00000 0.00000 -0.00000 -0.00000 2.85117 R9 2.85423 0.00000 0.00000 0.00000 0.00000 2.85423 R10 4.33010 0.00000 0.00000 -0.00002 -0.00002 4.33008 R11 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R12 2.07863 -0.00000 0.00000 -0.00000 -0.00000 2.07863 R13 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R14 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R15 2.06246 0.00000 0.00000 0.00000 0.00000 2.06247 R16 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07951 R17 2.86799 -0.00000 0.00000 0.00006 0.00006 2.86804 R18 2.59136 0.00000 0.00000 -0.00001 -0.00001 2.59135 R19 2.11883 -0.00000 0.00000 0.00000 0.00000 2.11884 R20 2.92266 0.00000 0.00000 0.00000 0.00000 2.92266 R21 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 R22 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 R23 2.89509 0.00000 0.00000 0.00000 0.00000 2.89509 R24 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 R25 2.07529 -0.00000 0.00000 0.00000 0.00000 2.07529 R26 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 R27 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A1 1.88152 -0.00000 0.00000 0.00000 0.00000 1.88152 A2 1.95027 0.00000 0.00000 -0.00000 -0.00000 1.95027 A3 1.88223 -0.00000 0.00000 -0.00001 -0.00001 1.88222 A4 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A5 1.86725 0.00000 0.00000 0.00000 0.00000 1.86726 A6 1.92095 0.00000 0.00000 0.00000 0.00000 1.92096 A7 2.08420 -0.00000 0.00000 -0.00002 -0.00002 2.08419 A8 1.94479 0.00000 0.00000 0.00000 0.00000 1.94480 A9 1.90927 0.00000 0.00000 0.00001 0.00001 1.90928 A10 1.93307 0.00000 0.00000 0.00000 0.00000 1.93308 A11 1.75187 0.00000 0.00000 0.00003 0.00003 1.75190 A12 1.81085 -0.00000 0.00000 -0.00003 -0.00003 1.81082 A13 1.99714 0.00000 0.00000 0.00001 0.00001 1.99715 A14 2.05577 0.00000 0.00000 -0.00000 -0.00000 2.05577 A15 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A16 1.99814 -0.00000 0.00000 -0.00000 -0.00000 1.99813 A17 1.74677 -0.00000 0.00000 -0.00001 -0.00001 1.74676 A18 1.73158 0.00000 0.00000 -0.00000 -0.00000 1.73158 A19 1.96393 -0.00000 0.00000 -0.00000 -0.00000 1.96393 A20 1.84471 0.00000 0.00000 0.00000 0.00000 1.84471 A21 1.94971 0.00000 0.00000 0.00000 0.00000 1.94971 A22 1.91181 -0.00000 0.00000 -0.00001 -0.00001 1.91180 A23 1.90872 -0.00000 0.00000 -0.00000 -0.00000 1.90872 A24 1.88211 -0.00000 0.00000 0.00000 0.00000 1.88212 A25 1.94873 -0.00000 0.00000 -0.00000 -0.00000 1.94873 A26 1.96314 0.00000 0.00000 -0.00000 -0.00000 1.96314 A27 1.87316 0.00000 0.00000 0.00001 0.00001 1.87317 A28 1.90235 0.00000 0.00000 0.00000 0.00000 1.90236 A29 1.88845 -0.00000 0.00000 -0.00000 -0.00000 1.88844 A30 1.88537 -0.00000 0.00000 -0.00000 -0.00000 1.88536 A31 1.87807 0.00000 0.00000 0.00000 0.00000 1.87807 A32 1.96229 -0.00000 0.00000 0.00000 0.00000 1.96230 A33 1.98560 0.00000 0.00000 0.00000 0.00000 1.98561 A34 1.97994 -0.00000 0.00000 0.00000 0.00000 1.97994 A35 1.85906 -0.00000 0.00000 -0.00001 -0.00001 1.85905 A36 1.81024 0.00000 0.00000 -0.00000 -0.00000 1.81024 A37 1.85307 0.00000 0.00000 -0.00000 -0.00000 1.85307 A38 1.88699 0.00000 0.00000 0.00001 0.00001 1.88700 A39 1.99184 -0.00000 0.00000 -0.00000 -0.00000 1.99183 A40 1.88727 0.00000 0.00000 0.00000 0.00000 1.88728 A41 1.91916 -0.00000 0.00000 0.00000 0.00000 1.91916 A42 1.85180 -0.00000 0.00000 -0.00001 -0.00001 1.85180 A43 1.92115 0.00000 0.00000 -0.00001 -0.00001 1.92114 A44 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93975 A45 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A46 1.95735 -0.00000 0.00000 -0.00000 -0.00000 1.95735 A47 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A48 1.87553 0.00000 0.00000 -0.00000 -0.00000 1.87553 A49 1.87581 -0.00000 0.00000 -0.00000 -0.00000 1.87581 A50 3.06558 -0.00000 0.00000 -0.00007 -0.00007 3.06550 A51 3.18585 0.00000 0.00000 0.00008 0.00008 3.18593 D1 1.07491 -0.00000 0.00000 -0.00019 -0.00019 1.07472 D2 -1.21452 -0.00000 0.00000 -0.00018 -0.00018 -1.21470 D3 3.07658 0.00000 0.00000 -0.00015 -0.00015 3.07643 D4 -1.04055 -0.00000 0.00000 -0.00019 -0.00019 -1.04074 D5 2.95320 -0.00000 0.00000 -0.00019 -0.00019 2.95302 D6 0.96112 0.00000 0.00000 -0.00016 -0.00016 0.96096 D7 -3.11751 -0.00000 0.00000 -0.00020 -0.00020 -3.11771 D8 0.87625 -0.00000 0.00000 -0.00019 -0.00019 0.87605 D9 -1.11584 0.00000 0.00000 -0.00016 -0.00016 -1.11600 D10 -3.10440 0.00000 0.00000 0.00004 0.00004 -3.10435 D11 0.75405 0.00000 0.00000 0.00003 0.00003 0.75408 D12 -1.18112 0.00000 0.00000 0.00004 0.00004 -1.18108 D13 -0.80982 0.00000 0.00000 0.00003 0.00003 -0.80979 D14 3.04862 0.00000 0.00000 0.00003 0.00003 3.04865 D15 1.11346 0.00000 0.00000 0.00003 0.00003 1.11349 D16 1.09503 0.00000 0.00000 0.00001 0.00001 1.09504 D17 -1.32971 0.00000 0.00000 0.00001 0.00001 -1.32970 D18 3.01831 -0.00000 0.00000 0.00001 0.00001 3.01832 D19 1.70271 0.00000 0.00000 0.00010 0.00010 1.70282 D20 -2.36526 0.00000 0.00000 0.00012 0.00012 -2.36513 D21 -0.38184 0.00000 0.00000 0.00011 0.00011 -0.38172 D22 3.07674 -0.00000 0.00000 0.00001 0.00001 3.07675 D23 -1.12056 -0.00000 0.00000 0.00000 0.00000 -1.12056 D24 0.92186 0.00000 0.00000 0.00001 0.00001 0.92187 D25 -0.75764 0.00000 0.00000 0.00002 0.00002 -0.75763 D26 1.32824 0.00000 0.00000 0.00001 0.00001 1.32825 D27 -2.91252 0.00000 0.00000 0.00002 0.00002 -2.91250 D28 1.07582 -0.00000 0.00000 0.00001 0.00001 1.07582 D29 -3.12149 -0.00000 0.00000 0.00000 0.00000 -3.12149 D30 -1.07906 0.00000 0.00000 0.00001 0.00001 -1.07905 D31 -3.06402 0.00000 0.00000 0.00006 0.00006 -3.06396 D32 -0.91884 0.00000 0.00000 0.00006 0.00006 -0.91878 D33 1.15242 0.00000 0.00000 0.00006 0.00006 1.15248 D34 0.79482 -0.00000 0.00000 0.00005 0.00005 0.79487 D35 2.94000 -0.00000 0.00000 0.00005 0.00005 2.94005 D36 -1.27192 -0.00000 0.00000 0.00005 0.00005 -1.27187 D37 -1.04806 0.00000 0.00000 0.00006 0.00006 -1.04800 D38 1.09712 0.00000 0.00000 0.00006 0.00006 1.09718 D39 -3.11480 0.00000 0.00000 0.00006 0.00006 -3.11475 D40 2.43279 -0.00000 0.00000 0.00000 0.00000 2.43279 D41 -1.73527 -0.00000 0.00000 -0.00000 -0.00000 -1.73527 D42 0.38551 0.00000 0.00000 0.00000 0.00000 0.38551 D43 1.02138 -0.00000 0.00000 -0.00004 -0.00004 1.02134 D44 -3.12052 -0.00000 0.00000 -0.00003 -0.00003 -3.12056 D45 -0.97646 -0.00000 0.00000 -0.00004 -0.00004 -0.97650 D46 -3.09003 -0.00000 0.00000 -0.00004 -0.00004 -3.09007 D47 -0.94875 -0.00000 0.00000 -0.00003 -0.00003 -0.94878 D48 1.19532 -0.00000 0.00000 -0.00004 -0.00004 1.19528 D49 -1.16853 -0.00000 0.00000 -0.00004 -0.00004 -1.16857 D50 0.97276 -0.00000 0.00000 -0.00004 -0.00004 0.97272 D51 3.11682 -0.00000 0.00000 -0.00005 -0.00005 3.11677 D52 -1.04216 0.00000 0.00000 0.00013 0.00013 -1.04203 D53 1.04083 0.00000 0.00000 0.00013 0.00013 1.04097 D54 3.14119 0.00000 0.00000 0.00013 0.00013 3.14132 D55 1.08149 0.00000 0.00000 0.00014 0.00014 1.08163 D56 -3.11870 0.00000 0.00000 0.00014 0.00014 -3.11856 D57 -1.01835 0.00000 0.00000 0.00014 0.00014 -1.01820 D58 3.11551 0.00000 0.00000 0.00013 0.00013 3.11565 D59 -1.08468 0.00000 0.00000 0.00013 0.00013 -1.08454 D60 1.01568 0.00000 0.00000 0.00013 0.00013 1.01581 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000428 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.141612D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5253 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0962 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4531 -DE/DX = 0.0 ! ! R6 R(4,14) 1.0967 -DE/DX = 0.0 ! ! R7 R(4,16) 1.2167 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5088 -DE/DX = 0.0 ! ! R9 R(5,10) 1.5104 -DE/DX = 0.0 ! ! R10 R(5,28) 2.2914 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R12 R(6,8) 1.1 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0932 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0923 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0914 -DE/DX = 0.0 ! ! R16 R(10,13) 1.1004 -DE/DX = 0.0 ! ! R17 R(16,17) 1.5177 -DE/DX = 0.0 ! ! R18 R(17,18) 1.3713 -DE/DX = 0.0 ! ! R19 R(18,19) 1.1212 -DE/DX = 0.0 ! ! R20 R(18,20) 1.5466 -DE/DX = 0.0 ! ! R21 R(18,27) 1.1227 -DE/DX = 0.0 ! ! R22 R(20,21) 1.1005 -DE/DX = 0.0 ! ! R23 R(20,22) 1.532 -DE/DX = 0.0 ! ! R24 R(20,26) 1.1002 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0982 -DE/DX = 0.0 ! ! R26 R(22,24) 1.0982 -DE/DX = 0.0 ! ! R27 R(22,25) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.803 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.7424 -DE/DX = 0.0 ! ! A3 A(2,1,15) 107.8439 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.1875 -DE/DX = 0.0 ! ! A5 A(3,1,15) 106.9858 -DE/DX = 0.0 ! ! A6 A(4,1,15) 110.0626 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.4161 -DE/DX = 0.0 ! ! A8 A(1,4,14) 111.4284 -DE/DX = 0.0 ! ! A9 A(1,4,16) 109.3932 -DE/DX = 0.0 ! ! A10 A(5,4,14) 110.7569 -DE/DX = 0.0 ! ! A11 A(5,4,16) 100.375 -DE/DX = 0.0 ! ! A12 A(14,4,16) 103.7543 -DE/DX = 0.0 ! ! A13 A(4,5,6) 114.4277 -DE/DX = 0.0 ! ! A14 A(4,5,10) 117.7871 -DE/DX = 0.0 ! ! A15 A(4,5,28) 107.5418 -DE/DX = 0.0 ! ! A16 A(6,5,10) 114.4849 -DE/DX = 0.0 ! ! A17 A(6,5,28) 100.0825 -DE/DX = 0.0 ! ! A18 A(10,5,28) 99.2125 -DE/DX = 0.0 ! ! A19 A(5,6,7) 112.5248 -DE/DX = 0.0 ! ! A20 A(5,6,8) 105.6941 -DE/DX = 0.0 ! ! A21 A(5,6,9) 111.7102 -DE/DX = 0.0 ! ! A22 A(7,6,8) 109.5384 -DE/DX = 0.0 ! ! A23 A(7,6,9) 109.3616 -DE/DX = 0.0 ! ! A24 A(8,6,9) 107.8372 -DE/DX = 0.0 ! ! A25 A(5,10,11) 111.6542 -DE/DX = 0.0 ! ! A26 A(5,10,12) 112.4795 -DE/DX = 0.0 ! ! A27 A(5,10,13) 107.324 -DE/DX = 0.0 ! ! A28 A(11,10,12) 108.9969 -DE/DX = 0.0 ! ! A29 A(11,10,13) 108.2001 -DE/DX = 0.0 ! ! A30 A(12,10,13) 108.0235 -DE/DX = 0.0 ! ! A31 A(16,17,18) 107.6052 -DE/DX = 0.0 ! ! A32 A(17,18,19) 112.4312 -DE/DX = 0.0 ! ! A33 A(17,18,20) 113.7666 -DE/DX = 0.0 ! ! A34 A(17,18,27) 113.442 -DE/DX = 0.0 ! ! A35 A(19,18,20) 106.5163 -DE/DX = 0.0 ! ! A36 A(19,18,27) 103.7192 -DE/DX = 0.0 ! ! A37 A(20,18,27) 106.1733 -DE/DX = 0.0 ! ! A38 A(18,20,21) 108.1166 -DE/DX = 0.0 ! ! A39 A(18,20,22) 114.1237 -DE/DX = 0.0 ! ! A40 A(18,20,26) 108.1327 -DE/DX = 0.0 ! ! A41 A(21,20,22) 109.9596 -DE/DX = 0.0 ! ! A42 A(21,20,26) 106.1005 -DE/DX = 0.0 ! ! A43 A(22,20,26) 110.0737 -DE/DX = 0.0 ! ! A44 A(20,22,23) 111.1398 -DE/DX = 0.0 ! ! A45 A(20,22,24) 111.1531 -DE/DX = 0.0 ! ! A46 A(20,22,25) 112.148 -DE/DX = 0.0 ! ! A47 A(23,22,24) 107.2277 -DE/DX = 0.0 ! ! A48 A(23,22,25) 107.4601 -DE/DX = 0.0 ! ! A49 A(24,22,25) 107.4761 -DE/DX = 0.0 ! ! A50 L(4,16,17,6,-1) 175.6447 -DE/DX = 0.0 ! ! A51 L(4,16,17,6,-2) 182.5357 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 61.588 -DE/DX = 0.0 ! ! D2 D(2,1,4,14) -69.5868 -DE/DX = 0.0 ! ! D3 D(2,1,4,16) 176.2752 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -59.6191 -DE/DX = 0.0 ! ! D5 D(3,1,4,14) 169.2061 -DE/DX = 0.0 ! ! D6 D(3,1,4,16) 55.0681 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) -178.62 -DE/DX = 0.0 ! ! D8 D(15,1,4,14) 50.2052 -DE/DX = 0.0 ! ! D9 D(15,1,4,16) -63.9328 -DE/DX = 0.0 ! ! D10 D(1,4,5,6) -177.8687 -DE/DX = 0.0 ! ! D11 D(1,4,5,10) 43.2038 -DE/DX = 0.0 ! ! D12 D(1,4,5,28) -67.673 -DE/DX = 0.0 ! ! D13 D(14,4,5,6) -46.3993 -DE/DX = 0.0 ! ! D14 D(14,4,5,10) 174.6732 -DE/DX = 0.0 ! ! D15 D(14,4,5,28) 63.7964 -DE/DX = 0.0 ! ! D16 D(16,4,5,6) 62.7407 -DE/DX = 0.0 ! ! D17 D(16,4,5,10) -76.1867 -DE/DX = 0.0 ! ! D18 D(16,4,5,28) 172.9365 -DE/DX = 0.0 ! ! D19 D(1,4,17,18) 97.5583 -DE/DX = 0.0 ! ! D20 D(5,4,17,18) -135.5193 -DE/DX = 0.0 ! ! D21 D(14,4,17,18) -21.8776 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 176.2843 -DE/DX = 0.0 ! ! D23 D(4,5,6,8) -64.2036 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 52.8188 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -43.4098 -DE/DX = 0.0 ! ! D26 D(10,5,6,8) 76.1023 -DE/DX = 0.0 ! ! D27 D(10,5,6,9) -166.8752 -DE/DX = 0.0 ! ! D28 D(28,5,6,7) 61.6397 -DE/DX = 0.0 ! ! D29 D(28,5,6,8) -178.8483 -DE/DX = 0.0 ! ! D30 D(28,5,6,9) -61.8258 -DE/DX = 0.0 ! ! D31 D(4,5,10,11) -175.5555 -DE/DX = 0.0 ! ! D32 D(4,5,10,12) -52.6457 -DE/DX = 0.0 ! ! D33 D(4,5,10,13) 66.0289 -DE/DX = 0.0 ! ! D34 D(6,5,10,11) 45.5397 -DE/DX = 0.0 ! ! D35 D(6,5,10,12) 168.4496 -DE/DX = 0.0 ! ! D36 D(6,5,10,13) -72.8758 -DE/DX = 0.0 ! ! D37 D(28,5,10,11) -60.0496 -DE/DX = 0.0 ! ! D38 D(28,5,10,12) 62.8603 -DE/DX = 0.0 ! ! D39 D(28,5,10,13) -178.4651 -DE/DX = 0.0 ! ! D40 D(16,17,18,19) 139.3888 -DE/DX = 0.0 ! ! D41 D(16,17,18,20) -99.4237 -DE/DX = 0.0 ! ! D42 D(16,17,18,27) 22.0883 -DE/DX = 0.0 ! ! D43 D(17,18,20,21) 58.5205 -DE/DX = 0.0 ! ! D44 D(17,18,20,22) -178.7928 -DE/DX = 0.0 ! ! D45 D(17,18,20,26) -55.9471 -DE/DX = 0.0 ! ! D46 D(19,18,20,21) -177.0458 -DE/DX = 0.0 ! ! D47 D(19,18,20,22) -54.3591 -DE/DX = 0.0 ! ! D48 D(19,18,20,26) 68.4866 -DE/DX = 0.0 ! ! D49 D(27,18,20,21) -66.9518 -DE/DX = 0.0 ! ! D50 D(27,18,20,22) 55.7349 -DE/DX = 0.0 ! ! D51 D(27,18,20,26) 178.5806 -DE/DX = 0.0 ! ! D52 D(18,20,22,23) -59.7114 -DE/DX = 0.0 ! ! D53 D(18,20,22,24) 59.6354 -DE/DX = 0.0 ! ! D54 D(18,20,22,25) 179.9768 -DE/DX = 0.0 ! ! D55 D(21,20,22,23) 61.9646 -DE/DX = 0.0 ! ! D56 D(21,20,22,24) -178.6886 -DE/DX = 0.0 ! ! D57 D(21,20,22,25) -58.3471 -DE/DX = 0.0 ! ! D58 D(26,20,22,23) 178.5058 -DE/DX = 0.0 ! ! D59 D(26,20,22,24) -62.1474 -DE/DX = 0.0 ! ! D60 D(26,20,22,25) 58.1941 -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 0.110456D+01 0.280752D+01 0.936489D+01 x -0.783460D-01 -0.199136D+00 -0.664245D+00 y -0.622180D+00 -0.158142D+01 -0.527506D+01 z -0.909294D+00 -0.231120D+01 -0.770932D+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 0.162792D+03 0.241233D+02 0.268408D+02 aniso 0.111085D+03 0.164610D+02 0.183154D+02 xx 0.128897D+03 0.191006D+02 0.212523D+02 yx 0.969726D+01 0.143699D+01 0.159886D+01 yy 0.139378D+03 0.206536D+02 0.229803D+02 zx 0.219690D+02 0.325547D+01 0.362219D+01 zy 0.323395D+02 0.479222D+01 0.533206D+01 zz 0.220102D+03 0.326157D+02 0.362899D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.41454886 -0.17723018 0.32145760 1 -0.50306460 1.12493364 -1.29156385 1 1.57617859 -0.39607123 0.85020360 6 -1.66620299 -2.70406372 -0.27618940 6 -0.66298596 -4.25977668 -2.30432990 6 -2.11851278 -6.66581296 -2.77509394 1 -1.38919158 -7.72875463 -4.38805449 1 -1.90863164 -7.79771399 -1.04435435 1 -4.13264537 -6.29893365 -3.05087174 6 2.17164667 -4.53611365 -2.49173271 1 2.72276495 -5.61793771 -4.16104171 1 3.14118495 -2.71597856 -2.52105292 1 2.80528390 -5.57555741 -0.80577790 1 -3.72214541 -2.50855237 -0.44872370 1 -1.36963488 0.72813708 1.92131077 1 -1.40042824 -4.12884729 1.50880525 8 -1.21335817 -6.06786987 3.61369275 6 -3.41941456 -5.96808069 4.96959936 1 -4.11526024 -7.89103178 5.52414050 6 -3.21629140 -4.41456625 7.43683501 1 -2.63206593 -2.48206413 6.93794536 6 -5.65723269 -4.33872037 8.99169705 1 -7.21351272 -3.50440847 7.90140186 1 -6.25065727 -6.24802813 9.54760346 1 -5.44477178 -3.22314990 10.72600161 1 -1.66896046 -5.20873738 8.57599188 1 -5.04198783 -5.14018743 3.88183572 17 -1.40497497 -2.18345729 -6.03100301 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.110456D+01 0.280752D+01 0.936489D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.110456D+01 0.280752D+01 0.936489D+01 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 0.162792D+03 0.241233D+02 0.268408D+02 aniso 0.111085D+03 0.164610D+02 0.183154D+02 xx 0.125930D+03 0.186609D+02 0.207630D+02 yx 0.235541D+01 0.349035D+00 0.388354D+00 yy 0.135084D+03 0.200174D+02 0.222724D+02 zx -0.160266D+02 -0.237490D+01 -0.264243D+01 zy -0.265127D+02 -0.392877D+01 -0.437135D+01 zz 0.227362D+03 0.336916D+02 0.374870D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C8H18Cl1O1(1-)\BESSELMAN\21- Sep-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\C8H18OCl(-1) E2 zaitsev\\-1,1\C,-0.2328853257,-0.013546469 6,-0.1773037549\H,-0.2039530111,-0.1008766209,0.9168371099\H,0.7952716 193,-0.0985849511,-0.5475911894\C,-0.9002738689,1.2835578901,-0.623160 1741\C,-0.3127748614,2.5564453682,-0.2410228298\C,-1.0911121529,3.7652 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IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 44 minutes 16.2 seconds. Elapsed time: 0 days 0 hours 3 minutes 43.1 seconds. File lengths (MBytes): RWF= 208 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 21 08:40:57 2020.