Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/523058/Gau-19168.inp" -scrdir="/scratch/webmo-13362/523058/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19170. 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 non-zaitsev --------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 4 A3 2 D2 0 C 2 B5 3 A4 4 D3 0 C 6 B6 2 A5 3 D4 0 H 7 B7 6 A6 2 D5 0 H 7 B8 6 A7 2 D6 0 H 7 B9 6 A8 2 D7 0 H 6 B10 2 A9 3 D8 0 H 6 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 4 B15 3 A14 2 D13 0 O 4 B16 3 A15 2 D14 0 C 17 B17 4 A16 3 D15 0 H 18 B18 17 A17 4 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 4 B27 3 A26 2 D25 0 Variables: B1 1.50891 B2 1.45208 B3 1.097 B4 1.09656 B5 1.51013 B6 1.45 B7 1.09 B8 1.09 B9 1.09 B10 1.09151 B11 1.09995 B12 1.09233 B13 1.10018 B14 1.09339 B15 1.89012 B16 3.28578 B17 1.37232 B18 1.1213 B19 1.54604 B20 1.10066 B21 1.53193 B22 1.09815 B23 1.09816 B24 1.09699 B25 1.10012 B26 1.12254 B27 3.34885 A1 114.43415 A2 119.51412 A3 111.56041 A4 117.15214 A5 111.80564 A6 109.47122 A7 109.47122 A8 109.47122 A9 112.47263 A10 106.75448 A11 112.44147 A12 105.52249 A13 111.7865 A14 37.66039 A15 50.42734 A16 109.01852 A17 112.66722 A18 113.60613 A19 108.16302 A20 114.17622 A21 111.17018 A22 111.14392 A23 112.11245 A24 108.00197 A25 113.27513 A26 65.68152 D1 -176.38821 D2 -132.00504 D3 45.69964 D4 -177.12494 D5 84.49204 D6 -155.50796 D7 -35.50796 D8 -54.00013 D9 64.38147 D10 175.62672 D11 -65.02415 D12 52.145 D13 -112.22976 D14 -110.4074 D15 -92.07044 D16 150.34882 D17 121.18005 D18 58.29902 D19 -178.86605 D20 -59.80718 D21 59.57552 D22 179.88735 D23 -56.15314 D24 -117.34361 D25 40.23504 3 tetrahedral angles replaced. Add virtual bond connecting atoms H16 and C3 Dist= 2.31D+00. Add virtual bond connecting atoms O17 and H16 Dist= 2.84D+00. Add virtual bond connecting atoms Cl28 and C2 Dist= 4.31D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5089 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0923 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1002 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0934 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4521 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(2,28) 2.2825 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.097 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0966 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.2219 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.45 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0915 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0999 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.09 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.09 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.09 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.5026 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.3723 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.1213 calculate D2E/DX2 analytically ! ! R20 R(18,20) 1.546 calculate D2E/DX2 analytically ! ! R21 R(18,27) 1.1225 calculate D2E/DX2 analytically ! ! R22 R(20,21) 1.1007 calculate D2E/DX2 analytically ! ! R23 R(20,22) 1.5319 calculate D2E/DX2 analytically ! ! R24 R(20,26) 1.1001 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(2,1,13) 112.4415 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 105.5225 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.7865 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 109.5318 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 109.3775 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 108.0118 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.4341 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 114.3572 calculate D2E/DX2 analytically ! ! A9 A(1,2,28) 100.3806 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 117.1521 calculate D2E/DX2 analytically ! ! A11 A(3,2,28) 108.2359 calculate D2E/DX2 analytically ! ! A12 A(6,2,28) 99.2947 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.5141 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.1355 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 98.6365 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 111.5604 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 109.0739 calculate D2E/DX2 analytically ! ! A18 A(5,3,16) 105.1879 calculate D2E/DX2 analytically ! ! A19 A(2,6,7) 111.8056 calculate D2E/DX2 analytically ! ! A20 A(2,6,11) 112.4726 calculate D2E/DX2 analytically ! ! A21 A(2,6,12) 106.7545 calculate D2E/DX2 analytically ! ! A22 A(7,6,11) 109.0777 calculate D2E/DX2 analytically ! ! A23 A(7,6,12) 108.4842 calculate D2E/DX2 analytically ! ! A24 A(11,6,12) 108.0839 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 109.4712 calculate D2E/DX2 analytically ! ! A26 A(6,7,9) 109.4712 calculate D2E/DX2 analytically ! ! A27 A(6,7,10) 109.4712 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 109.4712 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 109.4712 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 109.4712 calculate D2E/DX2 analytically ! ! A31 A(16,17,18) 107.4167 calculate D2E/DX2 analytically ! ! A32 A(17,18,19) 112.6672 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 113.6061 calculate D2E/DX2 analytically ! ! A34 A(17,18,27) 113.2751 calculate D2E/DX2 analytically ! ! A35 A(19,18,20) 106.4655 calculate D2E/DX2 analytically ! ! A36 A(19,18,27) 103.7138 calculate D2E/DX2 analytically ! ! A37 A(20,18,27) 106.3366 calculate D2E/DX2 analytically ! ! A38 A(18,20,21) 108.163 calculate D2E/DX2 analytically ! ! A39 A(18,20,22) 114.1762 calculate D2E/DX2 analytically ! ! A40 A(18,20,26) 108.002 calculate D2E/DX2 analytically ! ! A41 A(21,20,22) 110.0202 calculate D2E/DX2 analytically ! ! A42 A(21,20,26) 106.124 calculate D2E/DX2 analytically ! ! A43 A(22,20,26) 110.0185 calculate D2E/DX2 analytically ! ! A44 A(20,22,23) 111.1702 calculate D2E/DX2 analytically ! ! A45 A(20,22,24) 111.1439 calculate D2E/DX2 analytically ! ! A46 A(20,22,25) 112.1125 calculate D2E/DX2 analytically ! ! A47 A(23,22,24) 107.245 calculate D2E/DX2 analytically ! ! A48 A(23,22,25) 107.4577 calculate D2E/DX2 analytically ! ! A49 A(24,22,25) 107.477 calculate D2E/DX2 analytically ! ! A50 L(3,16,17,1,-1) 174.7561 calculate D2E/DX2 analytically ! ! A51 L(3,16,17,1,-2) 178.9399 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 175.6267 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,6) -45.2683 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,28) 59.9901 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) -65.0242 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,6) 74.0808 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,28) 179.3393 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) 52.145 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,6) -168.75 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,28) -63.4916 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -176.3882 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -44.1994 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,16) 65.8493 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,4) 45.6996 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,5) 177.8885 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,16) -72.0628 calculate D2E/DX2 analytically ! ! D16 D(28,2,3,4) -65.4064 calculate D2E/DX2 analytically ! ! D17 D(28,2,3,5) 66.7825 calculate D2E/DX2 analytically ! ! D18 D(28,2,3,16) 176.8312 calculate D2E/DX2 analytically ! ! D19 D(1,2,6,7) 44.9314 calculate D2E/DX2 analytically ! ! D20 D(1,2,6,11) 168.0562 calculate D2E/DX2 analytically ! ! D21 D(1,2,6,12) -73.5622 calculate D2E/DX2 analytically ! ! D22 D(3,2,6,7) -177.1249 calculate D2E/DX2 analytically ! ! D23 D(3,2,6,11) -54.0001 calculate D2E/DX2 analytically ! ! D24 D(3,2,6,12) 64.3815 calculate D2E/DX2 analytically ! ! D25 D(28,2,6,7) -61.0017 calculate D2E/DX2 analytically ! ! D26 D(28,2,6,11) 62.1231 calculate D2E/DX2 analytically ! ! D27 D(28,2,6,12) -179.4953 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,18) -140.9107 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,18) 94.1638 calculate D2E/DX2 analytically ! ! D30 D(5,3,17,18) -27.0578 calculate D2E/DX2 analytically ! ! D31 D(2,6,7,8) 84.492 calculate D2E/DX2 analytically ! ! D32 D(2,6,7,9) -155.508 calculate D2E/DX2 analytically ! ! D33 D(2,6,7,10) -35.508 calculate D2E/DX2 analytically ! ! D34 D(11,6,7,8) -40.5371 calculate D2E/DX2 analytically ! ! D35 D(11,6,7,9) 79.4629 calculate D2E/DX2 analytically ! ! D36 D(11,6,7,10) -160.5371 calculate D2E/DX2 analytically ! ! D37 D(12,6,7,8) -158.0486 calculate D2E/DX2 analytically ! ! D38 D(12,6,7,9) -38.0486 calculate D2E/DX2 analytically ! ! D39 D(12,6,7,10) 81.9514 calculate D2E/DX2 analytically ! ! D40 D(16,17,18,19) 133.3518 calculate D2E/DX2 analytically ! ! D41 D(16,17,18,20) -105.4682 calculate D2E/DX2 analytically ! ! D42 D(16,17,18,27) 16.0082 calculate D2E/DX2 analytically ! ! D43 D(17,18,20,21) 58.299 calculate D2E/DX2 analytically ! ! D44 D(17,18,20,22) -178.8661 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,26) -56.1531 calculate D2E/DX2 analytically ! ! D46 D(19,18,20,21) -177.1095 calculate D2E/DX2 analytically ! ! D47 D(19,18,20,22) -54.2746 calculate D2E/DX2 analytically ! ! D48 D(19,18,20,26) 68.4383 calculate D2E/DX2 analytically ! ! D49 D(27,18,20,21) -66.9739 calculate D2E/DX2 analytically ! ! D50 D(27,18,20,22) 55.861 calculate D2E/DX2 analytically ! ! D51 D(27,18,20,26) 178.574 calculate D2E/DX2 analytically ! ! D52 D(18,20,22,23) -59.8072 calculate D2E/DX2 analytically ! ! D53 D(18,20,22,24) 59.5755 calculate D2E/DX2 analytically ! ! D54 D(18,20,22,25) 179.8873 calculate D2E/DX2 analytically ! ! D55 D(21,20,22,23) 62.0119 calculate D2E/DX2 analytically ! ! D56 D(21,20,22,24) -178.6054 calculate D2E/DX2 analytically ! ! D57 D(21,20,22,25) -58.2935 calculate D2E/DX2 analytically ! ! D58 D(26,20,22,23) 178.5849 calculate D2E/DX2 analytically ! ! D59 D(26,20,22,24) -62.0324 calculate D2E/DX2 analytically ! ! D60 D(26,20,22,25) 58.2794 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 148 maximum allowed number of steps= 168. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.508908 3 6 0 1.322025 0.000000 2.109556 4 1 0 1.419945 -0.060139 3.200520 5 1 0 1.985313 -0.713045 1.605523 6 6 0 -1.039919 0.900649 2.131722 7 6 0 -2.330421 0.760496 1.485610 8 1 0 -2.864626 -0.084275 1.920451 9 1 0 -2.910763 1.671511 1.631742 10 1 0 -2.185976 0.588896 0.418938 11 1 0 -1.156248 0.725259 3.202751 12 1 0 -0.689833 1.933855 1.990980 13 1 0 -1.006667 -0.076986 -0.416985 14 1 0 0.447593 0.960923 -0.294427 15 1 0 0.623050 -0.801641 -0.405811 16 1 0 1.693529 1.102317 1.735462 17 8 0 2.050566 2.451079 1.177544 18 6 0 3.370960 2.405644 0.806388 19 1 0 3.548107 2.835879 -0.213826 20 6 0 4.311662 3.163749 1.771056 21 1 0 4.198221 2.726850 2.774895 22 6 0 5.785670 3.144565 1.354241 23 1 0 6.168092 2.116782 1.296349 24 1 0 5.923320 3.599396 0.364226 25 1 0 6.421560 3.693043 2.060071 26 1 0 3.955419 4.201772 1.847587 27 1 0 3.774068 1.360899 0.728293 28 17 0 -0.971374 -2.024095 1.920177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508908 0.000000 3 C 2.489574 1.452077 0.000000 4 H 3.501884 2.209392 1.097000 0.000000 5 H 2.650963 2.111690 1.096555 1.813821 0.000000 6 C 2.537093 1.510132 2.527932 2.848925 3.468851 7 C 2.866401 2.451481 3.782596 4.204712 4.561936 8 H 3.449828 2.895264 4.191767 4.471768 4.900657 9 H 3.732168 3.358806 4.575889 4.920845 5.445949 10 H 2.302346 2.512633 3.938408 4.600121 4.527989 11 H 3.481454 2.175319 2.804089 2.693255 3.806476 12 H 2.860011 2.109041 2.793103 3.144862 3.782996 13 H 1.092328 2.174481 3.436879 4.356038 3.667022 14 H 1.100182 2.091825 2.732607 3.768646 2.962527 15 H 1.093390 2.167249 2.730982 3.767027 2.430858 16 H 2.663639 2.033340 1.221910 1.890119 1.843248 17 O 3.405763 3.212851 2.721619 3.285778 3.193604 18 C 4.219094 4.200480 3.418114 3.952014 3.504976 19 H 4.547197 4.857889 4.289027 4.957192 4.283366 20 C 5.633505 5.354293 4.365984 4.560575 4.524250 21 H 5.723706 5.163670 4.018817 3.958191 4.254089 22 C 6.722814 6.586819 5.512070 5.721751 5.420979 23 H 6.648808 6.524669 5.350368 5.559654 5.059561 24 H 6.940751 7.025074 6.097027 6.458881 5.970416 25 H 7.688882 7.428243 6.296529 6.356348 6.269013 26 H 6.059191 5.780564 4.965710 5.140325 5.300504 27 H 4.077505 4.087175 3.126091 3.697723 2.875835 28 Cl 2.954252 2.282470 3.064719 3.348852 3.249593 6 7 8 9 10 6 C 0.000000 7 C 1.450000 0.000000 8 H 2.084290 1.090000 0.000000 9 H 2.084290 1.090000 1.779963 0.000000 10 H 2.084290 1.090000 1.779963 1.779963 0.000000 11 H 1.091511 2.080504 2.284337 2.538068 2.971288 12 H 1.099947 2.079351 2.967752 2.265041 2.553169 13 H 2.729979 2.464461 2.985912 3.298501 1.591520 14 H 2.846494 3.305460 4.119335 3.936194 2.753721 15 H 3.478841 3.839367 4.253233 4.770319 3.241054 16 H 2.769374 4.046164 4.713704 4.640501 4.128849 17 O 3.586835 4.705956 5.580237 5.042699 4.689509 18 C 4.845346 5.972738 6.806127 6.378104 5.859200 19 H 5.504244 6.461609 7.362444 6.817543 6.191045 20 C 5.821608 7.069255 7.878521 7.376287 7.118805 21 H 5.584514 6.939162 7.649595 7.277238 7.132976 22 C 7.226915 8.460022 9.250601 8.824673 8.423382 23 H 7.357463 8.608139 9.317948 9.095954 8.537841 24 H 7.674241 8.800062 9.655012 9.130408 8.650247 25 H 7.967200 9.248082 10.026011 9.558364 9.296167 26 H 5.994293 7.175318 8.055341 7.320742 7.267092 27 H 5.035466 6.180518 6.897973 6.752753 6.017791 28 Cl 2.933185 3.128866 2.710591 4.183530 3.249107 11 12 13 14 15 11 H 0.000000 12 H 1.773876 0.000000 13 H 3.710587 3.153119 0.000000 14 H 3.854620 2.731925 1.790851 0.000000 15 H 4.303376 3.866678 1.783599 1.774775 0.000000 16 H 3.227436 2.537156 3.648951 2.385959 3.058763 17 O 4.166962 2.904993 4.275548 2.637572 3.889088 18 C 5.390906 4.256275 5.179161 3.441669 4.393986 19 H 6.185360 4.861579 5.410363 3.624244 4.671657 20 C 6.155812 5.155187 6.601099 4.904048 5.836859 21 H 5.732343 5.013625 6.718664 5.158144 5.945501 22 C 7.580254 6.618413 7.723436 5.998455 6.732234 23 H 7.695236 6.895441 7.695797 6.049024 6.493230 24 H 8.150961 7.011001 7.883577 6.113832 6.932167 25 H 8.218068 7.326079 8.690655 6.978283 7.739863 26 H 6.328645 5.171302 6.932413 5.234134 6.420017 27 H 5.552927 4.674298 5.121973 3.503052 3.986438 28 Cl 3.039427 3.968582 3.042170 3.978476 3.073564 16 17 18 19 20 16 H 0.000000 17 O 1.502633 0.000000 18 C 2.318537 1.372320 0.000000 19 H 3.200691 2.080051 1.121303 0.000000 20 C 3.332474 2.443913 1.546036 2.151806 0.000000 21 H 3.161172 2.690726 2.159295 3.060554 1.100656 22 C 4.589305 3.803045 2.583983 2.749692 1.531928 23 H 4.609086 4.132783 2.854374 3.108384 2.183534 24 H 5.099688 4.120478 2.852208 2.561002 2.183208 25 H 5.401066 4.628923 3.540520 3.763253 2.194391 26 H 3.838663 2.672517 2.156794 2.506189 1.100117 27 H 2.325918 2.088248 1.122536 1.764713 2.150959 28 Cl 4.112211 5.450762 6.302299 6.971300 7.405837 21 22 23 24 25 21 H 0.000000 22 C 2.170885 0.000000 23 H 2.537455 1.098151 0.000000 24 H 3.090086 1.098157 1.768307 0.000000 25 H 2.527398 1.096987 1.769779 1.770002 0.000000 26 H 1.759048 2.170460 3.089817 2.536898 2.527016 27 H 2.496859 2.760401 2.573984 3.124531 3.771172 28 Cl 7.072957 8.526017 8.276956 9.032244 9.346695 26 27 28 26 H 0.000000 27 H 3.058801 0.000000 28 Cl 7.939771 5.949621 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 1.272084 0.107756 1.514037 2 6 0 1.339834 -0.093745 0.020179 3 6 0 0.256093 -0.889459 -0.528339 4 1 0 0.255314 -1.138072 -1.596796 5 1 0 0.061582 -1.773111 0.091143 6 6 0 1.754713 1.133635 -0.755651 7 6 0 2.885679 1.802003 -0.141890 8 1 0 3.810601 1.331716 -0.475729 9 1 0 2.887434 2.852914 -0.431169 10 1 0 2.809174 1.723807 0.942606 11 1 0 1.995332 0.907956 -1.796116 12 1 0 0.895839 1.820736 -0.745123 13 1 0 2.140730 0.644351 1.902239 14 1 0 0.363456 0.702599 1.689986 15 1 0 1.163673 -0.840788 2.046966 16 1 0 -0.668606 -0.125411 -0.295474 17 8 0 -1.722602 0.875618 0.085239 18 6 0 -2.824050 0.172841 0.504976 19 1 0 -3.251223 0.570393 1.462470 20 6 0 -3.980815 0.164281 -0.520719 21 1 0 -3.604299 -0.271095 -1.458870 22 6 0 -5.227561 -0.593742 -0.054001 23 1 0 -4.995960 -1.646261 0.156949 24 1 0 -5.633487 -0.158427 0.868861 25 1 0 -6.026559 -0.576801 -0.805464 26 1 0 -4.239108 1.208645 -0.750606 27 1 0 -2.601568 -0.902258 0.738964 28 17 0 3.268390 -1.303368 -0.144606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1132239 0.3442950 0.3227191 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 625.8373635957 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= 3.60D-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= 12156507. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1575 175. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1907 975. Error on total polarization charges = 0.01148 SCF Done: E(RB3LYP) = -851.175325485 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 190 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=176844562. 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= 1.31D-01 1.73D-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= 5.12D-03 1.26D-02. 81 vectors produced by pass 2 Test12= 7.61D-15 1.15D-09 XBig12= 8.92D-05 1.56D-03. 81 vectors produced by pass 3 Test12= 7.61D-15 1.15D-09 XBig12= 1.32D-07 4.10D-05. 81 vectors produced by pass 4 Test12= 7.61D-15 1.15D-09 XBig12= 1.36D-10 1.57D-06. 39 vectors produced by pass 5 Test12= 7.61D-15 1.15D-09 XBig12= 1.00D-13 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 444 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 -- -101.45997 -19.01572 -10.24059 -10.17444 -10.17092 Alpha occ. eigenvalues -- -10.16843 -10.15799 -10.15135 -10.14693 -10.14205 Alpha occ. eigenvalues -- -9.37449 -7.13510 -7.13074 -7.13060 -0.87980 Alpha occ. eigenvalues -- -0.82496 -0.73967 -0.73551 -0.71491 -0.67727 Alpha occ. eigenvalues -- -0.61588 -0.61032 -0.54004 -0.51791 -0.46322 Alpha occ. eigenvalues -- -0.45771 -0.43524 -0.42149 -0.40852 -0.39283 Alpha occ. eigenvalues -- -0.38111 -0.36585 -0.36500 -0.36399 -0.34803 Alpha occ. eigenvalues -- -0.33666 -0.32111 -0.31851 -0.31489 -0.30471 Alpha occ. eigenvalues -- -0.29757 -0.26310 -0.25081 -0.24819 -0.16308 Alpha occ. eigenvalues -- -0.15682 Alpha virt. eigenvalues -- -0.01903 0.11035 0.11448 0.13446 0.14081 Alpha virt. eigenvalues -- 0.15464 0.15782 0.16244 0.16828 0.17653 Alpha virt. eigenvalues -- 0.18438 0.19008 0.19890 0.20730 0.21032 Alpha virt. eigenvalues -- 0.22072 0.23214 0.24360 0.26576 0.26652 Alpha virt. eigenvalues -- 0.27386 0.28221 0.29435 0.30209 0.31591 Alpha virt. eigenvalues -- 0.34633 0.41443 0.47505 0.47902 0.49238 Alpha virt. eigenvalues -- 0.51215 0.54021 0.55700 0.56260 0.57272 Alpha virt. eigenvalues -- 0.57738 0.59211 0.60289 0.61660 0.62478 Alpha virt. eigenvalues -- 0.64810 0.67356 0.69943 0.70251 0.71357 Alpha virt. eigenvalues -- 0.72428 0.74045 0.74847 0.76020 0.77400 Alpha virt. eigenvalues -- 0.79847 0.83448 0.84457 0.86092 0.87504 Alpha virt. eigenvalues -- 0.88873 0.89535 0.90005 0.90457 0.91224 Alpha virt. eigenvalues -- 0.91619 0.92642 0.92866 0.93481 0.94418 Alpha virt. eigenvalues -- 0.95295 0.96081 0.98163 0.98402 0.99018 Alpha virt. eigenvalues -- 0.99472 1.00681 1.02170 1.03611 1.04444 Alpha virt. eigenvalues -- 1.05725 1.09373 1.10456 1.14472 1.20189 Alpha virt. eigenvalues -- 1.24633 1.33384 1.37171 1.39888 1.42581 Alpha virt. eigenvalues -- 1.44025 1.47234 1.49351 1.50479 1.51619 Alpha virt. eigenvalues -- 1.61931 1.64330 1.66024 1.70418 1.75507 Alpha virt. eigenvalues -- 1.79209 1.84596 1.87397 1.89480 1.91354 Alpha virt. eigenvalues -- 1.93346 1.93946 1.96146 1.98959 2.00461 Alpha virt. eigenvalues -- 2.03581 2.03911 2.04656 2.08711 2.09776 Alpha virt. eigenvalues -- 2.11890 2.16804 2.20567 2.21975 2.23533 Alpha virt. eigenvalues -- 2.26780 2.29316 2.30332 2.32711 2.34006 Alpha virt. eigenvalues -- 2.35765 2.38371 2.38851 2.46960 2.50522 Alpha virt. eigenvalues -- 2.54436 2.56701 2.58025 2.62292 2.66193 Alpha virt. eigenvalues -- 2.80547 2.81971 2.83724 2.99015 3.98122 Alpha virt. eigenvalues -- 4.17670 4.18838 4.28612 4.32661 4.33497 Alpha virt. eigenvalues -- 4.36868 4.41490 4.51677 4.61879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245293 0.376240 -0.063571 0.005333 -0.007226 -0.057169 2 C 0.376240 4.807928 0.437686 -0.025242 -0.028124 0.379947 3 C -0.063571 0.437686 5.455888 0.359252 0.354714 -0.060692 4 H 0.005333 -0.025242 0.359252 0.576792 -0.035295 -0.005486 5 H -0.007226 -0.028124 0.354714 -0.035295 0.588959 0.005866 6 C -0.057169 0.379947 -0.060692 -0.005486 0.005866 5.053563 7 C -0.021310 -0.048257 0.005565 0.000057 -0.000252 0.373930 8 H 0.000126 -0.004202 0.000039 -0.000003 0.000007 -0.034512 9 H 0.000558 0.006125 -0.000202 -0.000004 0.000004 -0.035003 10 H -0.000316 -0.015749 0.000466 0.000012 -0.000011 -0.048963 11 H 0.005208 -0.029460 -0.003539 0.003453 -0.000090 0.372981 12 H -0.003573 -0.032087 -0.006911 0.000315 0.000069 0.364839 13 H 0.362185 -0.029556 0.005621 -0.000172 -0.000040 -0.007383 14 H 0.317811 -0.030415 -0.003130 0.000212 -0.000008 -0.003424 15 H 0.365715 -0.027522 -0.003588 -0.000077 0.004522 0.004847 16 H -0.002012 -0.024393 0.172973 -0.012669 -0.016015 -0.001090 17 O -0.008144 -0.004610 -0.095951 0.000278 -0.000068 -0.002046 18 C -0.000002 -0.000405 0.006340 0.000242 -0.000623 0.000056 19 H 0.000216 -0.000065 -0.001149 -0.000010 0.000062 0.000007 20 C -0.000021 0.000005 -0.000340 0.000043 -0.000066 -0.000005 21 H 0.000001 -0.000007 -0.000210 -0.000023 0.000021 0.000002 22 C 0.000000 0.000000 0.000012 -0.000003 0.000004 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 0.000002 0.000062 -0.000000 0.000001 -0.000001 27 H -0.000053 0.000584 0.012048 -0.000240 0.002069 -0.000017 28 Cl -0.047299 0.124916 -0.041866 -0.001853 -0.001873 -0.047427 7 8 9 10 11 12 1 C -0.021310 0.000126 0.000558 -0.000316 0.005208 -0.003573 2 C -0.048257 -0.004202 0.006125 -0.015749 -0.029460 -0.032087 3 C 0.005565 0.000039 -0.000202 0.000466 -0.003539 -0.006911 4 H 0.000057 -0.000003 -0.000004 0.000012 0.003453 0.000315 5 H -0.000252 0.000007 0.000004 -0.000011 -0.000090 0.000069 6 C 0.373930 -0.034512 -0.035003 -0.048963 0.372981 0.364839 7 C 5.108457 0.380669 0.365075 0.385754 -0.042657 -0.043784 8 H 0.380669 0.551574 -0.028612 -0.028416 -0.010212 0.005934 9 H 0.365075 -0.028612 0.593881 -0.027389 0.000537 -0.008854 10 H 0.385754 -0.028416 -0.027389 0.579913 0.006565 -0.000773 11 H -0.042657 -0.010212 0.000537 0.006565 0.576485 -0.029701 12 H -0.043784 0.005934 -0.008854 -0.000773 -0.029701 0.571081 13 H -0.008882 0.000638 -0.000105 0.009072 -0.000113 0.000292 14 H 0.000113 0.000005 -0.000046 -0.000114 -0.000049 0.001994 15 H 0.000875 -0.000050 -0.000009 -0.000224 -0.000129 -0.000079 16 H -0.000029 -0.000004 -0.000001 -0.000007 -0.000108 0.001515 17 O 0.000007 0.000000 -0.000001 -0.000002 -0.000024 0.007326 18 C -0.000001 0.000000 0.000000 -0.000000 0.000001 -0.000434 19 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000008 20 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000014 21 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000001 22 C 0.000000 -0.000000 -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 -0.000000 -0.000000 0.000000 0.000000 0.000001 27 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000012 28 Cl -0.013515 0.008137 0.000862 -0.001593 -0.001730 0.003601 13 14 15 16 17 18 1 C 0.362185 0.317811 0.365715 -0.002012 -0.008144 -0.000002 2 C -0.029556 -0.030415 -0.027522 -0.024393 -0.004610 -0.000405 3 C 0.005621 -0.003130 -0.003588 0.172973 -0.095951 0.006340 4 H -0.000172 0.000212 -0.000077 -0.012669 0.000278 0.000242 5 H -0.000040 -0.000008 0.004522 -0.016015 -0.000068 -0.000623 6 C -0.007383 -0.003424 0.004847 -0.001090 -0.002046 0.000056 7 C -0.008882 0.000113 0.000875 -0.000029 0.000007 -0.000001 8 H 0.000638 0.000005 -0.000050 -0.000004 0.000000 0.000000 9 H -0.000105 -0.000046 -0.000009 -0.000001 -0.000001 0.000000 10 H 0.009072 -0.000114 -0.000224 -0.000007 -0.000002 -0.000000 11 H -0.000113 -0.000049 -0.000129 -0.000108 -0.000024 0.000001 12 H 0.000292 0.001994 -0.000079 0.001515 0.007326 -0.000434 13 H 0.550076 -0.022749 -0.024750 -0.000113 0.000090 0.000009 14 H -0.022749 0.560908 -0.024361 -0.002304 0.026270 0.001471 15 H -0.024750 -0.024361 0.546983 -0.000207 -0.000070 -0.000013 16 H -0.000113 -0.002304 -0.000207 0.487237 0.140443 -0.018688 17 O 0.000090 0.026270 -0.000070 0.140443 8.508075 0.298571 18 C 0.000009 0.001471 -0.000013 -0.018688 0.298571 4.758923 19 H -0.000003 -0.000777 -0.000008 0.005588 -0.045746 0.336493 20 C 0.000000 0.000156 0.000000 -0.000260 -0.066429 0.346706 21 H -0.000000 -0.000007 -0.000000 0.001896 0.006307 -0.034338 22 C -0.000000 -0.000004 -0.000000 0.000000 0.004075 -0.024678 23 H 0.000000 -0.000000 -0.000000 -0.000009 0.000009 -0.004065 24 H -0.000000 -0.000000 -0.000000 0.000005 0.000021 -0.003977 25 H 0.000000 0.000000 0.000000 0.000001 -0.000061 0.003032 26 H 0.000000 -0.000002 0.000000 -0.000384 0.006365 -0.034388 27 H 0.000002 -0.000473 0.000113 -0.020915 -0.054554 0.322118 28 Cl -0.000840 0.003563 -0.001785 0.001311 -0.000062 0.000000 19 20 21 22 23 24 1 C 0.000216 -0.000021 0.000001 0.000000 0.000000 0.000000 2 C -0.000065 0.000005 -0.000007 0.000000 0.000000 0.000000 3 C -0.001149 -0.000340 -0.000210 0.000012 0.000000 -0.000000 4 H -0.000010 0.000043 -0.000023 -0.000003 0.000000 -0.000000 5 H 0.000062 -0.000066 0.000021 0.000004 0.000000 0.000000 6 C 0.000007 -0.000005 0.000002 0.000000 -0.000000 0.000000 7 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 8 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 10 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H 0.000008 0.000014 0.000001 -0.000000 0.000000 -0.000000 13 H -0.000003 0.000000 -0.000000 -0.000000 0.000000 -0.000000 14 H -0.000777 0.000156 -0.000007 -0.000004 -0.000000 -0.000000 15 H -0.000008 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 16 H 0.005588 -0.000260 0.001896 0.000000 -0.000009 0.000005 17 O -0.045746 -0.066429 0.006307 0.004075 0.000009 0.000021 18 C 0.336493 0.346706 -0.034338 -0.024678 -0.004065 -0.003977 19 H 0.821685 -0.078219 0.008795 0.004467 -0.000504 0.007635 20 C -0.078219 5.244954 0.351394 0.266270 -0.038178 -0.038442 21 H 0.008795 0.351394 0.651731 -0.031649 -0.004659 0.005779 22 C 0.004467 0.266270 -0.031649 5.144295 0.377216 0.377312 23 H -0.000504 -0.038178 -0.004659 0.377216 0.592345 -0.034058 24 H 0.007635 -0.038442 0.005779 0.377312 -0.034058 0.592934 25 H -0.000290 -0.020390 -0.003424 0.366311 -0.033708 -0.033939 26 H -0.009401 0.350682 -0.044472 -0.033920 0.005764 -0.004836 27 H -0.080435 -0.071579 -0.009611 0.003893 0.007164 -0.000741 28 Cl -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 25 26 27 28 1 C -0.000000 0.000000 -0.000053 -0.047299 2 C 0.000000 0.000002 0.000584 0.124916 3 C -0.000000 0.000062 0.012048 -0.041866 4 H 0.000000 -0.000000 -0.000240 -0.001853 5 H -0.000000 0.000001 0.002069 -0.001873 6 C -0.000000 -0.000001 -0.000017 -0.047427 7 C 0.000000 0.000000 0.000000 -0.013515 8 H -0.000000 -0.000000 -0.000000 0.008137 9 H -0.000000 -0.000000 -0.000000 0.000862 10 H -0.000000 0.000000 0.000000 -0.001593 11 H 0.000000 0.000000 0.000001 -0.001730 12 H 0.000000 0.000001 0.000012 0.003601 13 H 0.000000 0.000000 0.000002 -0.000840 14 H 0.000000 -0.000002 -0.000473 0.003563 15 H 0.000000 0.000000 0.000113 -0.001785 16 H 0.000001 -0.000384 -0.020915 0.001311 17 O -0.000061 0.006365 -0.054554 -0.000062 18 C 0.003032 -0.034388 0.322118 0.000000 19 H -0.000290 -0.009401 -0.080435 -0.000000 20 C -0.020390 0.350682 -0.071579 0.000000 21 H -0.003424 -0.044472 -0.009611 -0.000000 22 C 0.366311 -0.033920 0.003893 0.000000 23 H -0.033708 0.005764 0.007164 0.000000 24 H -0.033939 -0.004836 -0.000741 -0.000000 25 H 0.593882 -0.003008 -0.000211 -0.000000 26 H -0.003008 0.656367 0.009534 0.000000 27 H -0.000211 0.009534 0.855195 0.000013 28 Cl -0.000000 0.000000 0.000013 17.592510 Mulliken charges: 1 1 C -0.467993 2 C 0.166661 3 C -0.529518 4 H 0.135088 5 H 0.133395 6 C -0.252820 7 C -0.441815 8 H 0.158881 9 H 0.133183 10 H 0.141776 11 H 0.152579 12 H 0.169194 13 H 0.166721 14 H 0.175362 15 H 0.159818 16 H 0.288239 17 O -0.720068 18 C 0.047649 19 H 0.031651 20 C -0.246295 21 H 0.102473 22 C -0.453603 23 H 0.132681 24 H 0.132309 25 H 0.131806 26 H 0.101633 27 H 0.026084 28 Cl -0.575070 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033907 2 C 0.166661 3 C 0.027204 6 C 0.068954 7 C -0.007976 17 O -0.720068 18 C 0.105384 20 C -0.042189 22 C -0.056807 28 Cl -0.575070 APT charges: 1 1 C -1.019706 2 C -0.096339 3 C -0.898747 4 H 0.415918 5 H 0.349720 6 C -0.532492 7 C -1.363632 8 H 0.528221 9 H 0.505178 10 H 0.200215 11 H 0.484620 12 H 0.287009 13 H 0.553124 14 H 0.225545 15 H 0.412601 16 H 0.317292 17 O -0.799421 18 C -0.470461 19 H 0.323814 20 C -0.510765 21 H 0.177252 22 C -1.659555 23 H 0.264723 24 H 0.530431 25 H 0.783717 26 H 0.425015 27 H 0.157473 28 Cl -0.590753 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.171564 2 C -0.096339 3 C 0.184184 6 C 0.239137 7 C -0.130018 17 O -0.799421 18 C 0.010827 20 C 0.091502 22 C -0.080683 28 Cl -0.590753 Electronic spatial extent (au): = 3532.8554 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7680 Y= 1.7152 Z= 0.2970 Tot= 2.4811 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.4663 YY= -83.8713 ZZ= -75.1563 XY= 17.1207 XZ= 2.0976 YZ= -1.1344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3017 YY= 9.2934 ZZ= 18.0083 XY= 17.1207 XZ= 2.0976 YZ= -1.1344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.3515 YYY= 8.1080 ZZZ= -1.5547 XYY= -10.8778 XXY= 38.3060 XXZ= 1.7230 XZZ= 6.3699 YZZ= 1.0486 YYZ= 0.3257 XYZ= -3.4237 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4591.3515 YYYY= -574.0875 ZZZZ= -311.7047 XXXY= 105.8045 XXXZ= 17.6682 YYYX= 21.4107 YYYZ= -7.0043 ZZZX= 3.7542 ZZZY= 0.1862 XXYY= -843.5154 XXZZ= -729.2488 YYZZ= -145.7950 XXYZ= -3.3051 YYXZ= 2.4645 ZZXY= 3.0528 N-N= 6.258373635957D+02 E-N=-3.267682158268D+03 KE= 8.461564863498D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 233.887 -32.439 151.545 -6.273 0.426 130.990 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 0.005855398 -0.003196972 -0.002442344 2 6 0.008767720 -0.002151207 0.009390638 3 6 0.003814336 -0.000174627 -0.011105362 4 1 -0.006282251 -0.000165849 -0.002903038 5 1 0.001633542 0.000041403 0.004206638 6 6 0.029756254 0.002446664 0.012984780 7 6 -0.045530185 0.002747389 -0.011176335 8 1 -0.005546189 -0.000779060 -0.004575354 9 1 -0.007634482 0.001211264 -0.001920950 10 1 -0.015035749 0.004804565 0.002802303 11 1 0.008413734 0.000852429 0.003672272 12 1 0.007602730 -0.001229013 0.001502591 13 1 0.009168594 -0.003278187 -0.004161243 14 1 -0.000024615 0.000091630 0.000255241 15 1 0.000083182 0.000181216 0.000720414 16 1 0.001026640 0.000835821 0.003515064 17 8 0.000859336 0.000043239 -0.001100889 18 6 -0.000420456 -0.000033021 -0.000055821 19 1 0.000048016 0.000157328 -0.000129708 20 6 0.000054945 -0.000026818 0.000120509 21 1 0.000118383 0.000041062 -0.000122451 22 6 -0.000017144 0.000002207 0.000043687 23 1 -0.000012809 -0.000025795 -0.000006008 24 1 -0.000001667 -0.000004392 -0.000006713 25 1 0.000021366 0.000023967 -0.000000098 26 1 0.000051949 0.000041555 0.000160565 27 1 0.000091581 0.000032513 0.000123495 28 17 0.003137840 -0.002489311 0.000208118 ------------------------------------------------------------------- Cartesian Forces: Max 0.045530185 RMS 0.007201520 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071457895 RMS 0.010444407 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 --- -0.02418 -0.00704 0.00065 0.00134 0.00162 Eigenvalues --- 0.00204 0.00330 0.00405 0.00722 0.01553 Eigenvalues --- 0.02511 0.03003 0.03347 0.03740 0.03966 Eigenvalues --- 0.04130 0.04364 0.04395 0.04664 0.04666 Eigenvalues --- 0.04708 0.04728 0.04887 0.04993 0.05036 Eigenvalues --- 0.05235 0.05420 0.06332 0.06662 0.06857 Eigenvalues --- 0.07063 0.07770 0.08211 0.10302 0.10924 Eigenvalues --- 0.10977 0.11037 0.11636 0.12299 0.13132 Eigenvalues --- 0.13297 0.13927 0.14422 0.14842 0.15219 Eigenvalues --- 0.15975 0.16324 0.17551 0.17569 0.17932 Eigenvalues --- 0.20228 0.23472 0.23699 0.25622 0.26405 Eigenvalues --- 0.26520 0.27096 0.29787 0.29963 0.32167 Eigenvalues --- 0.32758 0.33078 0.33111 0.33272 0.33381 Eigenvalues --- 0.33575 0.33873 0.34029 0.34300 0.34494 Eigenvalues --- 0.34595 0.34898 0.34940 0.35449 0.37389 Eigenvalues --- 0.42236 0.44959 0.83633 Eigenvectors required to have negative eigenvalues: R17 R7 R10 A50 D11 1 -0.63535 0.56980 0.27912 0.14658 0.13189 R5 D13 D19 D20 D21 1 -0.11893 -0.11573 -0.11097 -0.10020 -0.10007 RFO step: Lambda0=6.383023524D-05 Lambda=-2.40587083D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15105421 RMS(Int)= 0.01361617 Iteration 2 RMS(Cart)= 0.01942651 RMS(Int)= 0.00072256 Iteration 3 RMS(Cart)= 0.00039899 RMS(Int)= 0.00065149 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00065149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85142 0.00565 0.00000 -0.00897 -0.00897 2.84245 R2 2.06420 -0.00663 0.00000 -0.00325 -0.00325 2.06095 R3 2.07904 0.00000 0.00000 -0.00063 -0.00063 2.07842 R4 2.06621 -0.00036 0.00000 -0.00057 -0.00057 2.06564 R5 2.74403 -0.00217 0.00000 -0.00168 -0.00168 2.74235 R6 2.85374 0.02663 0.00000 0.01530 0.01530 2.86903 R7 4.31324 0.00091 0.00000 0.00117 0.00117 4.31441 R8 2.07303 -0.00344 0.00000 -0.00658 -0.00658 2.06645 R9 2.07219 -0.00096 0.00000 -0.00458 -0.00458 2.06761 R10 2.30908 0.00080 0.00000 -0.01529 -0.01529 2.29379 R11 2.74010 0.07146 0.00000 0.11330 0.11330 2.85340 R12 2.06266 0.00258 0.00000 0.00470 0.00470 2.06736 R13 2.07860 0.00107 0.00000 0.00385 0.00385 2.08245 R14 2.05980 0.00151 0.00000 0.00724 0.00724 2.06704 R15 2.05980 0.00482 0.00000 0.01002 0.01002 2.06982 R16 2.05980 -0.00551 0.00000 0.01494 0.01494 2.07475 R17 2.83957 0.00083 0.00000 0.03353 0.03353 2.87309 R18 2.59331 -0.00010 0.00000 -0.00434 -0.00434 2.58897 R19 2.11895 0.00019 0.00000 0.00254 0.00254 2.12150 R20 2.92158 0.00024 0.00000 0.00163 0.00163 2.92322 R21 2.12129 -0.00001 0.00000 0.00168 0.00168 2.12296 R22 2.07994 -0.00014 0.00000 -0.00027 -0.00027 2.07967 R23 2.89492 -0.00001 0.00000 0.00001 0.00001 2.89493 R24 2.07892 0.00003 0.00000 0.00040 0.00040 2.07932 R25 2.07521 0.00002 0.00000 0.00009 0.00009 2.07530 R26 2.07522 0.00002 0.00000 0.00013 0.00013 2.07535 R27 2.07301 0.00002 0.00000 0.00009 0.00009 2.07309 A1 1.96247 0.01128 0.00000 -0.00645 -0.00662 1.95586 A2 1.84171 -0.00143 0.00000 0.01836 0.01837 1.86008 A3 1.95104 -0.00374 0.00000 -0.01560 -0.01570 1.93534 A4 1.91169 -0.00219 0.00000 0.01379 0.01373 1.92542 A5 1.90900 -0.00466 0.00000 -0.00872 -0.00897 1.90003 A6 1.88516 0.00054 0.00000 0.00054 0.00063 1.88580 A7 1.99725 -0.01450 0.00000 0.01737 0.01762 2.01487 A8 1.99591 0.03103 0.00000 0.05917 0.05961 2.05552 A9 1.75197 -0.00138 0.00000 -0.03735 -0.03697 1.71500 A10 2.04469 -0.01707 0.00000 -0.04981 -0.05086 1.99383 A11 1.88907 0.00292 0.00000 0.00577 0.00542 1.89450 A12 1.73302 0.00204 0.00000 -0.00232 -0.00191 1.73111 A13 2.08591 -0.00944 0.00000 -0.07436 -0.07419 2.01172 A14 1.93968 0.00550 0.00000 0.04019 0.03956 1.97924 A15 1.72153 0.00569 0.00000 0.02671 0.02600 1.74754 A16 1.94710 0.00082 0.00000 -0.00107 -0.00107 1.94603 A17 1.90370 0.00009 0.00000 -0.00423 -0.00425 1.89945 A18 1.83588 -0.00154 0.00000 0.02704 0.02554 1.86142 A19 1.95138 0.06292 0.00000 0.08541 0.08553 2.03691 A20 1.96302 -0.02499 0.00000 -0.07695 -0.07966 1.88335 A21 1.86322 -0.01981 0.00000 -0.03507 -0.03651 1.82671 A22 1.90376 -0.01651 0.00000 0.03846 0.04030 1.94406 A23 1.89341 -0.01108 0.00000 -0.00715 -0.00609 1.88732 A24 1.88642 0.00822 0.00000 -0.00758 -0.01031 1.87611 A25 1.91063 0.00596 0.00000 0.03381 0.03324 1.94387 A26 1.91063 0.00379 0.00000 0.00849 0.00839 1.91902 A27 1.91063 0.01860 0.00000 0.01998 0.01959 1.93023 A28 1.91063 -0.00656 0.00000 -0.01199 -0.01227 1.89836 A29 1.91063 -0.01009 0.00000 -0.00120 -0.00199 1.90865 A30 1.91063 -0.01171 0.00000 -0.04909 -0.04900 1.86163 A31 1.87477 0.00080 0.00000 0.01499 0.01499 1.88977 A32 1.96641 -0.00015 0.00000 0.00023 0.00023 1.96665 A33 1.98280 0.00035 0.00000 0.00413 0.00413 1.98693 A34 1.97702 0.00005 0.00000 0.00278 0.00278 1.97981 A35 1.85817 -0.00008 0.00000 -0.00373 -0.00373 1.85444 A36 1.81015 0.00011 0.00000 -0.00132 -0.00133 1.80881 A37 1.85592 -0.00031 0.00000 -0.00304 -0.00304 1.85288 A38 1.88780 0.00008 0.00000 0.00069 0.00069 1.88849 A39 1.99275 -0.00018 0.00000 -0.00095 -0.00095 1.99181 A40 1.88499 0.00017 0.00000 0.00002 0.00002 1.88501 A41 1.92021 0.00001 0.00000 0.00008 0.00008 1.92029 A42 1.85221 -0.00005 0.00000 0.00007 0.00007 1.85228 A43 1.92019 -0.00001 0.00000 0.00017 0.00017 1.92036 A44 1.94029 -0.00002 0.00000 -0.00022 -0.00022 1.94007 A45 1.93983 -0.00002 0.00000 -0.00046 -0.00046 1.93936 A46 1.95673 0.00004 0.00000 0.00090 0.00090 1.95763 A47 1.87178 0.00000 0.00000 -0.00029 -0.00029 1.87149 A48 1.87549 0.00001 0.00000 0.00021 0.00021 1.87570 A49 1.87583 -0.00001 0.00000 -0.00016 -0.00016 1.87567 A50 3.05007 -0.00113 0.00000 -0.02861 -0.02863 3.02144 A51 3.12309 0.00250 0.00000 -0.01323 -0.01319 3.10991 D1 3.06526 -0.00049 0.00000 -0.09955 -0.10015 2.96511 D2 -0.79008 -0.00834 0.00000 -0.08805 -0.08714 -0.87722 D3 1.04703 0.00300 0.00000 -0.09154 -0.09170 0.95533 D4 -1.13489 0.00216 0.00000 -0.07480 -0.07541 -1.21030 D5 1.29295 -0.00569 0.00000 -0.06330 -0.06240 1.23055 D6 3.13006 0.00565 0.00000 -0.06679 -0.06696 3.06310 D7 0.91010 0.00001 0.00000 -0.07136 -0.07210 0.83800 D8 -2.94524 -0.00784 0.00000 -0.05986 -0.05909 -3.00433 D9 -1.10814 0.00350 0.00000 -0.06335 -0.06365 -1.17178 D10 -3.07856 0.00717 0.00000 0.03150 0.03122 -3.04734 D11 -0.77142 0.00480 0.00000 -0.00231 -0.00304 -0.77446 D12 1.14929 0.00740 0.00000 0.05245 0.05254 1.20183 D13 0.79761 -0.00524 0.00000 -0.02776 -0.02737 0.77024 D14 3.10474 -0.00761 0.00000 -0.06157 -0.06163 3.04311 D15 -1.25773 -0.00501 0.00000 -0.00681 -0.00605 -1.26378 D16 -1.14156 -0.00037 0.00000 -0.00131 -0.00135 -1.14290 D17 1.16557 -0.00274 0.00000 -0.03513 -0.03560 1.12997 D18 3.08629 -0.00013 0.00000 0.01963 0.01997 3.10626 D19 0.78420 0.00703 0.00000 -0.19252 -0.19150 0.59270 D20 2.93313 0.01414 0.00000 -0.13498 -0.13664 2.79649 D21 -1.28390 -0.00249 0.00000 -0.20996 -0.20835 -1.49225 D22 -3.09141 0.00081 0.00000 -0.15038 -0.15007 3.04170 D23 -0.94248 0.00792 0.00000 -0.09283 -0.09522 -1.03770 D24 1.12367 -0.00871 0.00000 -0.16781 -0.16692 0.95675 D25 -1.06468 -0.00174 0.00000 -0.16654 -0.16577 -1.23045 D26 1.08425 0.00537 0.00000 -0.10900 -0.11091 0.97334 D27 -3.13278 -0.01126 0.00000 -0.18398 -0.18261 2.96779 D28 -2.45936 -0.00465 0.00000 -0.03677 -0.03708 -2.49643 D29 1.64347 0.00238 0.00000 0.04125 0.04141 1.68488 D30 -0.47225 0.00257 0.00000 0.01744 0.01759 -0.45466 D31 1.47466 -0.00176 0.00000 -0.17240 -0.17148 1.30318 D32 -2.71413 -0.00381 0.00000 -0.16118 -0.16030 -2.87442 D33 -0.61973 -0.00444 0.00000 -0.20387 -0.20332 -0.82305 D34 -0.70751 -0.00178 0.00000 -0.16158 -0.16259 -0.87010 D35 1.38689 -0.00383 0.00000 -0.15036 -0.15140 1.23549 D36 -2.80190 -0.00446 0.00000 -0.19306 -0.19443 -2.99633 D37 -2.75847 0.00384 0.00000 -0.16991 -0.16942 -2.92789 D38 -0.66407 0.00178 0.00000 -0.15869 -0.15823 -0.82231 D39 1.43032 0.00115 0.00000 -0.20138 -0.20126 1.22907 D40 2.32743 0.00015 0.00000 -0.00566 -0.00567 2.32176 D41 -1.84077 0.00019 0.00000 -0.00733 -0.00733 -1.84810 D42 0.27940 0.00008 0.00000 -0.00604 -0.00604 0.27336 D43 1.01751 0.00011 0.00000 0.00287 0.00287 1.02038 D44 -3.12180 0.00006 0.00000 0.00283 0.00283 -3.11897 D45 -0.98006 0.00005 0.00000 0.00243 0.00243 -0.97763 D46 -3.09114 0.00010 0.00000 0.00314 0.00314 -3.08801 D47 -0.94727 0.00005 0.00000 0.00311 0.00311 -0.94416 D48 1.19447 0.00003 0.00000 0.00270 0.00270 1.19717 D49 -1.16891 0.00005 0.00000 -0.00120 -0.00119 -1.17011 D50 0.97496 0.00000 0.00000 -0.00123 -0.00122 0.97374 D51 3.11670 -0.00002 0.00000 -0.00163 -0.00163 3.11507 D52 -1.04383 0.00005 0.00000 -0.00008 -0.00008 -1.04391 D53 1.03979 0.00003 0.00000 -0.00090 -0.00090 1.03889 D54 3.13963 0.00002 0.00000 -0.00081 -0.00081 3.13882 D55 1.08231 0.00003 0.00000 0.00021 0.00021 1.08252 D56 -3.11725 0.00001 0.00000 -0.00061 -0.00061 -3.11786 D57 -1.01741 0.00000 0.00000 -0.00052 -0.00052 -1.01794 D58 3.11689 -0.00003 0.00000 0.00044 0.00044 3.11733 D59 -1.08267 -0.00005 0.00000 -0.00038 -0.00038 -1.08305 D60 1.01717 -0.00006 0.00000 -0.00029 -0.00029 1.01688 Item Value Threshold Converged? Maximum Force 0.071458 0.000450 NO RMS Force 0.010444 0.000300 NO Maximum Displacement 1.041667 0.001800 NO RMS Displacement 0.158029 0.001200 NO Predicted change in Energy=-1.575017D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018515 -0.164295 -0.023834 2 6 0 0.008093 -0.077341 1.477576 3 6 0 1.329206 -0.062301 2.077894 4 1 0 1.345526 -0.092198 3.170882 5 1 0 2.011078 -0.801162 1.646319 6 6 0 -0.992895 0.844615 2.150653 7 6 0 -2.345498 0.974281 1.492161 8 1 0 -2.958303 0.084181 1.661451 9 1 0 -2.873523 1.846834 1.891566 10 1 0 -2.235079 1.140122 0.412482 11 1 0 -1.086016 0.534564 3.195656 12 1 0 -0.510219 1.835221 2.140792 13 1 0 -1.023212 -0.349162 -0.405720 14 1 0 0.362500 0.796220 -0.400543 15 1 0 0.646169 -0.955514 -0.380217 16 1 0 1.718450 1.026932 1.709901 17 8 0 2.065996 2.385951 1.123543 18 6 0 3.395435 2.383799 0.792562 19 1 0 3.586452 2.794429 -0.234684 20 6 0 4.281677 3.204835 1.758676 21 1 0 4.160913 2.791268 2.771351 22 6 0 5.764998 3.232598 1.376833 23 1 0 6.188110 2.219380 1.356552 24 1 0 5.908295 3.664995 0.377534 25 1 0 6.362540 3.824991 2.080748 26 1 0 3.883315 4.229780 1.797584 27 1 0 3.844654 1.354813 0.754244 28 17 0 -0.976872 -2.084458 1.939974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504161 0.000000 3 C 2.498802 1.451188 0.000000 4 H 3.474481 2.157830 1.093519 0.000000 5 H 2.704489 2.136432 1.094130 1.808281 0.000000 6 C 2.587607 1.518227 2.493981 2.717848 3.462194 7 C 3.001574 2.577889 3.862776 4.192749 4.706986 8 H 3.397687 2.976475 4.310176 4.564256 5.047654 9 H 3.983022 3.489634 4.619789 4.816313 5.561597 10 H 2.608645 2.765586 4.113824 4.684882 4.829161 11 H 3.463102 2.126805 2.727442 2.511143 3.711684 12 H 2.987548 2.089592 2.643488 2.867022 3.681298 13 H 1.090609 2.164320 3.432855 4.297561 3.690811 14 H 1.099851 2.101439 2.795394 3.809292 3.075562 15 H 1.093088 2.151679 2.703086 3.720849 2.448194 16 H 2.727986 2.049076 1.213819 1.877761 1.852457 17 O 3.487895 3.229259 2.729026 3.294222 3.230170 18 C 4.337550 4.242704 3.450331 3.998637 3.576216 19 H 4.668436 4.897300 4.313245 4.995222 4.352958 20 C 5.746306 5.395851 4.415106 4.635271 4.606110 21 H 5.832326 5.210440 4.079498 4.049741 4.335093 22 C 6.851990 6.641370 5.569928 5.814174 5.516861 23 H 6.790402 6.594102 5.416211 5.664433 5.162870 24 H 7.067647 7.073016 6.144267 6.537443 6.061738 25 H 7.814188 7.481377 6.359677 6.457801 6.365943 26 H 6.152214 5.802675 5.002400 5.196712 5.370151 27 H 4.223407 4.158542 3.176120 3.765584 2.967494 28 Cl 2.908954 2.283087 3.070201 3.298145 3.265107 6 7 8 9 10 6 C 0.000000 7 C 1.509954 0.000000 8 H 2.163425 1.093831 0.000000 9 H 2.146703 1.095300 1.779631 0.000000 10 H 2.156754 1.097908 1.788292 1.759188 0.000000 11 H 1.093998 2.163686 2.462130 2.572525 3.071335 12 H 1.101986 2.128424 3.047790 2.376438 2.538772 13 H 2.821536 2.664938 2.864535 3.677441 2.087114 14 H 2.889297 3.308668 3.973229 4.102365 2.743482 15 H 3.511737 4.022434 4.271017 5.040077 3.649884 16 H 2.752979 4.070117 4.771073 4.668132 4.162511 17 O 3.575959 4.646501 5.552573 5.027858 4.533977 18 C 4.844681 5.952688 6.812723 6.387173 5.778744 19 H 5.519241 6.440727 7.333116 6.866597 6.086524 20 C 5.791838 6.997560 7.884494 7.284141 6.967309 21 H 5.544047 6.875402 7.696975 7.151871 7.014218 22 C 7.209048 8.419824 9.278444 8.764094 8.325243 23 H 7.354414 8.625029 9.397282 9.085055 8.544365 24 H 7.663218 8.752567 9.648172 9.094962 8.525887 25 H 7.936621 9.181661 10.052242 9.447420 9.160278 26 H 5.946547 7.034889 8.000766 7.165342 6.992799 27 H 5.060844 6.245583 6.979810 6.831507 6.093115 28 Cl 2.936683 3.380763 2.950701 4.365167 3.783416 11 12 13 14 15 11 H 0.000000 12 H 1.770872 0.000000 13 H 3.708749 3.394026 0.000000 14 H 3.885782 2.880893 1.797811 0.000000 15 H 4.243543 3.934580 1.776272 1.774670 0.000000 16 H 3.211685 2.409557 3.726418 2.519087 3.073836 17 O 4.201959 2.824001 4.400306 2.784238 3.929706 18 C 5.410908 4.168068 5.331922 3.625272 4.481617 19 H 6.221429 4.831736 5.582151 3.796605 4.767444 20 C 6.165013 4.998412 6.742206 5.081692 5.924549 21 H 5.727391 4.809480 6.843334 5.335641 6.026954 22 C 7.584451 6.474152 7.879485 6.187244 6.843239 23 H 7.689851 6.755014 7.855327 6.249039 6.618869 24 H 8.164667 6.903222 8.048150 6.292147 7.043668 25 H 8.218936 7.155250 8.840554 7.164547 7.847705 26 H 6.348502 5.015461 7.063658 5.386764 6.489161 27 H 5.562805 4.595457 5.286318 3.710923 4.105474 28 Cl 2.906531 3.952464 2.918164 3.945914 3.048288 16 17 18 19 20 16 H 0.000000 17 O 1.520374 0.000000 18 C 2.344116 1.370022 0.000000 19 H 3.224111 2.079284 1.122648 0.000000 20 C 3.363893 2.446060 1.546900 2.150641 0.000000 21 H 3.194555 2.695965 2.160461 3.060434 1.100514 22 C 4.620655 3.803102 2.583924 2.745003 1.531932 23 H 4.639466 4.132053 2.853796 3.103439 2.183417 24 H 5.127317 4.117735 2.850996 2.554144 2.182931 25 H 5.434541 4.631130 3.541210 3.758982 2.195066 26 H 3.866855 2.675198 2.157716 2.505687 1.100327 27 H 2.354046 2.088840 1.123423 1.765543 2.149989 28 Cl 4.122916 5.469018 6.356016 7.025425 7.460684 21 22 23 24 25 21 H 0.000000 22 C 2.170839 0.000000 23 H 2.537369 1.098201 0.000000 24 H 3.089838 1.098225 1.768213 0.000000 25 H 2.528374 1.097034 1.769992 1.769993 0.000000 26 H 1.759147 2.170745 3.090031 2.536940 2.527962 27 H 2.496426 2.757066 2.569443 3.120492 3.768440 28 Cl 7.131670 8.604709 8.378565 9.105105 9.423819 26 27 28 26 H 0.000000 27 H 3.058674 0.000000 28 Cl 7.969397 6.040004 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 1.368223 -0.033801 1.550679 2 6 0 1.365961 -0.129649 0.049576 3 6 0 0.283217 -0.907323 -0.523866 4 1 0 0.335390 -1.052560 -1.606441 5 1 0 0.101700 -1.851111 -0.000954 6 6 0 1.723723 1.117130 -0.739449 7 6 0 2.750481 2.037894 -0.124696 8 1 0 3.758817 1.621932 -0.206558 9 1 0 2.728709 3.010749 -0.627453 10 1 0 2.518436 2.224379 0.932082 11 1 0 2.019124 0.805267 -1.745587 12 1 0 0.775788 1.671821 -0.829514 13 1 0 2.290430 0.406441 1.931661 14 1 0 0.505053 0.589489 1.826574 15 1 0 1.233239 -1.019117 2.004303 16 1 0 -0.657241 -0.182914 -0.270631 17 8 0 -1.721221 0.810094 0.169161 18 6 0 -2.843483 0.108589 0.523253 19 1 0 -3.275047 0.447885 1.502522 20 6 0 -3.990569 0.200708 -0.510482 21 1 0 -3.616625 -0.178293 -1.473630 22 6 0 -5.259895 -0.555748 -0.106248 23 1 0 -5.056139 -1.625827 0.033248 24 1 0 -5.662384 -0.174955 0.841960 25 1 0 -6.052295 -0.466863 -0.859696 26 1 0 -4.220573 1.264940 -0.669313 27 1 0 -2.653634 -0.987107 0.682897 28 17 0 3.312416 -1.294806 -0.207727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0011950 0.3414465 0.3185772 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 620.6327221905 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= 3.87D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523058/Gau-19170.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.019138 -0.001512 -0.004468 Ang= -2.26 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= 12656748. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1471 584. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1563 920. Error on total polarization charges = 0.01142 SCF Done: E(RB3LYP) = -851.189881166 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 0.001151736 -0.000530866 -0.000959830 2 6 -0.001447295 -0.004090467 0.004738890 3 6 0.002279982 0.000157022 -0.004650436 4 1 -0.000988365 0.000024909 -0.000135834 5 1 0.000121154 -0.000766431 0.001592338 6 6 0.007224176 0.000686071 -0.000399570 7 6 -0.008306093 0.003505010 -0.003790013 8 1 -0.000624017 0.000144744 -0.002341346 9 1 -0.001833648 -0.000913674 0.001343722 10 1 -0.003458119 -0.000460211 0.002337845 11 1 0.000071812 0.002918246 0.000975817 12 1 0.002165438 -0.001344298 0.001152747 13 1 0.001609071 0.001083969 -0.002041708 14 1 -0.000339625 0.000354967 0.000042553 15 1 0.000334933 0.000359227 -0.000058089 16 1 0.000107303 -0.000208399 0.001573788 17 8 0.000328261 0.000256881 -0.000430306 18 6 -0.000240807 0.000058926 -0.000052163 19 1 0.000033647 -0.000046331 -0.000037795 20 6 0.000082420 0.000074996 0.000015275 21 1 0.000053747 -0.000036805 -0.000095731 22 6 0.000001109 0.000018443 0.000018032 23 1 -0.000000384 0.000001478 0.000018990 24 1 0.000003049 -0.000009112 0.000021337 25 1 -0.000001673 -0.000001677 0.000015874 26 1 -0.000003321 -0.000078540 0.000111769 27 1 0.000010922 -0.000005086 -0.000006206 28 17 0.001664586 -0.001152992 0.001040052 ------------------------------------------------------------------- Cartesian Forces: Max 0.008306093 RMS 0.001847437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013996371 RMS 0.001957884 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 --- -0.02409 0.00019 0.00113 0.00155 0.00203 Eigenvalues --- 0.00329 0.00332 0.00506 0.00728 0.01559 Eigenvalues --- 0.02533 0.03001 0.03347 0.03734 0.03966 Eigenvalues --- 0.04174 0.04346 0.04407 0.04664 0.04691 Eigenvalues --- 0.04708 0.04736 0.04884 0.04992 0.05048 Eigenvalues --- 0.05235 0.05421 0.06332 0.06680 0.06859 Eigenvalues --- 0.07070 0.07808 0.08202 0.10302 0.10929 Eigenvalues --- 0.10974 0.11049 0.11609 0.12299 0.13130 Eigenvalues --- 0.13296 0.13949 0.14422 0.14815 0.15214 Eigenvalues --- 0.15975 0.16311 0.17549 0.17566 0.17918 Eigenvalues --- 0.20221 0.23445 0.23696 0.25622 0.26405 Eigenvalues --- 0.26525 0.27096 0.29787 0.29962 0.32167 Eigenvalues --- 0.32756 0.33078 0.33111 0.33272 0.33381 Eigenvalues --- 0.33575 0.33873 0.34030 0.34300 0.34494 Eigenvalues --- 0.34595 0.34898 0.34940 0.35451 0.37395 Eigenvalues --- 0.42236 0.44718 0.83221 Eigenvectors required to have negative eigenvalues: R17 R7 R10 A50 D11 1 -0.64088 0.57169 0.28154 0.14735 0.12925 R5 D13 D19 D20 D21 1 -0.11955 -0.11162 -0.09226 -0.08391 -0.08290 RFO step: Lambda0=9.802671719D-05 Lambda=-3.77647946D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18045898 RMS(Int)= 0.01222141 Iteration 2 RMS(Cart)= 0.01808162 RMS(Int)= 0.00031038 Iteration 3 RMS(Cart)= 0.00028060 RMS(Int)= 0.00018300 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00018300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84245 0.00289 0.00000 0.00737 0.00737 2.84982 R2 2.06095 -0.00095 0.00000 -0.00064 -0.00064 2.06031 R3 2.07842 0.00017 0.00000 0.00270 0.00270 2.08112 R4 2.06564 -0.00004 0.00000 -0.00061 -0.00061 2.06503 R5 2.74235 0.00075 0.00000 -0.00752 -0.00752 2.73483 R6 2.86903 0.00561 0.00000 0.00599 0.00599 2.87503 R7 4.31441 0.00051 0.00000 0.06917 0.06917 4.38358 R8 2.06645 -0.00015 0.00000 0.00103 0.00103 2.06748 R9 2.06761 -0.00004 0.00000 -0.00143 -0.00143 2.06618 R10 2.29379 -0.00022 0.00000 0.02336 0.02336 2.31714 R11 2.85340 0.01400 0.00000 0.02863 0.02863 2.88203 R12 2.06736 0.00010 0.00000 0.00231 0.00231 2.06967 R13 2.08245 -0.00027 0.00000 -0.00053 -0.00053 2.08192 R14 2.06704 -0.00013 0.00000 -0.00148 -0.00148 2.06556 R15 2.06982 0.00065 0.00000 0.00206 0.00206 2.07188 R16 2.07475 -0.00272 0.00000 -0.00116 -0.00116 2.07358 R17 2.87309 0.00043 0.00000 -0.06666 -0.06666 2.80643 R18 2.58897 -0.00002 0.00000 0.00540 0.00540 2.59437 R19 2.12150 0.00003 0.00000 -0.00376 -0.00376 2.11773 R20 2.92322 0.00008 0.00000 -0.00076 -0.00076 2.92245 R21 2.12296 0.00001 0.00000 -0.00239 -0.00239 2.12057 R22 2.07967 -0.00009 0.00000 -0.00060 -0.00060 2.07907 R23 2.89493 0.00000 0.00000 -0.00006 -0.00006 2.89488 R24 2.07932 -0.00007 0.00000 -0.00078 -0.00078 2.07853 R25 2.07530 0.00000 0.00000 -0.00014 -0.00014 2.07516 R26 2.07535 -0.00002 0.00000 -0.00016 -0.00016 2.07519 R27 2.07309 0.00000 0.00000 -0.00014 -0.00014 2.07296 A1 1.95586 0.00381 0.00000 0.02518 0.02497 1.98083 A2 1.86008 -0.00101 0.00000 -0.02069 -0.02061 1.83948 A3 1.93534 -0.00045 0.00000 0.00763 0.00733 1.94267 A4 1.92542 -0.00153 0.00000 -0.01908 -0.01891 1.90651 A5 1.90003 -0.00103 0.00000 0.01214 0.01164 1.91167 A6 1.88580 0.00007 0.00000 -0.00724 -0.00725 1.87854 A7 2.01487 -0.00338 0.00000 -0.01196 -0.01198 2.00289 A8 2.05552 0.00273 0.00000 -0.02415 -0.02400 2.03152 A9 1.71500 0.00184 0.00000 0.03507 0.03510 1.75010 A10 1.99383 0.00010 0.00000 0.02676 0.02665 2.02048 A11 1.89450 -0.00142 0.00000 -0.04662 -0.04668 1.84782 A12 1.73111 0.00065 0.00000 0.02314 0.02371 1.75482 A13 2.01172 -0.00185 0.00000 -0.01665 -0.01719 1.99453 A14 1.97924 0.00076 0.00000 0.00378 0.00420 1.98344 A15 1.74754 0.00196 0.00000 0.03761 0.03754 1.78508 A16 1.94603 -0.00002 0.00000 -0.00818 -0.00832 1.93771 A17 1.89945 -0.00032 0.00000 0.00182 0.00198 1.90143 A18 1.86142 -0.00027 0.00000 -0.01368 -0.01389 1.84753 A19 2.03691 0.00966 0.00000 0.00514 0.00508 2.04199 A20 1.88335 -0.00240 0.00000 0.01676 0.01681 1.90016 A21 1.82671 -0.00400 0.00000 0.00592 0.00577 1.83248 A22 1.94406 -0.00404 0.00000 -0.02388 -0.02386 1.92020 A23 1.88732 0.00003 0.00000 0.01437 0.01426 1.90158 A24 1.87611 0.00023 0.00000 -0.01887 -0.01887 1.85724 A25 1.94387 0.00121 0.00000 -0.00227 -0.00227 1.94160 A26 1.91902 0.00024 0.00000 -0.00551 -0.00554 1.91348 A27 1.93023 0.00425 0.00000 0.01393 0.01393 1.94416 A28 1.89836 -0.00141 0.00000 -0.00164 -0.00167 1.89670 A29 1.90865 -0.00316 0.00000 -0.01328 -0.01326 1.89539 A30 1.86163 -0.00134 0.00000 0.00895 0.00893 1.87055 A31 1.88977 -0.00026 0.00000 -0.02580 -0.02580 1.86397 A32 1.96665 -0.00008 0.00000 -0.00537 -0.00537 1.96127 A33 1.98693 0.00020 0.00000 0.00071 0.00071 1.98764 A34 1.97981 -0.00004 0.00000 -0.00476 -0.00476 1.97505 A35 1.85444 0.00006 0.00000 0.00630 0.00629 1.86074 A36 1.80881 -0.00001 0.00000 0.00280 0.00278 1.81160 A37 1.85288 -0.00016 0.00000 0.00139 0.00138 1.85426 A38 1.88849 -0.00004 0.00000 -0.00054 -0.00054 1.88795 A39 1.99181 0.00004 0.00000 -0.00114 -0.00114 1.99066 A40 1.88501 0.00002 0.00000 0.00405 0.00405 1.88906 A41 1.92029 -0.00003 0.00000 -0.00154 -0.00154 1.91875 A42 1.85228 -0.00000 0.00000 -0.00041 -0.00042 1.85187 A43 1.92036 0.00001 0.00000 -0.00030 -0.00030 1.92006 A44 1.94007 -0.00001 0.00000 -0.00003 -0.00003 1.94004 A45 1.93936 0.00001 0.00000 0.00072 0.00072 1.94008 A46 1.95763 0.00000 0.00000 -0.00124 -0.00124 1.95638 A47 1.87149 -0.00000 0.00000 0.00044 0.00044 1.87193 A48 1.87570 -0.00000 0.00000 -0.00005 -0.00005 1.87565 A49 1.87567 -0.00000 0.00000 0.00021 0.00021 1.87588 A50 3.02144 -0.00026 0.00000 0.00716 0.00725 3.02869 A51 3.10991 0.00125 0.00000 0.07937 0.07918 3.18909 D1 2.96511 0.00007 0.00000 0.05416 0.05410 3.01921 D2 -0.87722 -0.00070 0.00000 0.05211 0.05242 -0.82480 D3 0.95533 0.00193 0.00000 0.09256 0.09282 1.04815 D4 -1.21030 -0.00023 0.00000 0.03209 0.03181 -1.17848 D5 1.23055 -0.00099 0.00000 0.03004 0.03014 1.26069 D6 3.06310 0.00164 0.00000 0.07049 0.07053 3.13364 D7 0.83800 -0.00096 0.00000 0.01541 0.01506 0.85306 D8 -3.00433 -0.00173 0.00000 0.01337 0.01339 -2.99095 D9 -1.17178 0.00090 0.00000 0.05382 0.05378 -1.11800 D10 -3.04734 0.00034 0.00000 -0.03719 -0.03752 -3.08486 D11 -0.77446 -0.00073 0.00000 -0.06155 -0.06183 -0.83629 D12 1.20183 0.00032 0.00000 -0.05530 -0.05526 1.14656 D13 0.77024 -0.00004 0.00000 -0.01538 -0.01564 0.75460 D14 3.04311 -0.00112 0.00000 -0.03974 -0.03994 3.00317 D15 -1.26378 -0.00007 0.00000 -0.03349 -0.03338 -1.29716 D16 -1.14290 -0.00004 0.00000 -0.02940 -0.02924 -1.17214 D17 1.12997 -0.00111 0.00000 -0.05376 -0.05354 1.07643 D18 3.10626 -0.00006 0.00000 -0.04751 -0.04698 3.05928 D19 0.59270 0.00321 0.00000 0.07133 0.07131 0.66401 D20 2.79649 0.00309 0.00000 0.05728 0.05725 2.85375 D21 -1.49225 0.00042 0.00000 0.04588 0.04585 -1.44640 D22 3.04170 0.00108 0.00000 0.05461 0.05441 3.09611 D23 -1.03770 0.00097 0.00000 0.04055 0.04035 -0.99734 D24 0.95675 -0.00170 0.00000 0.02916 0.02895 0.98570 D25 -1.23045 -0.00016 0.00000 0.02407 0.02430 -1.20615 D26 0.97334 -0.00027 0.00000 0.01001 0.01025 0.98359 D27 2.96779 -0.00294 0.00000 -0.00138 -0.00116 2.96663 D28 -2.49643 -0.00057 0.00000 0.08709 0.08820 -2.40823 D29 1.68488 0.00031 0.00000 0.06613 0.06562 1.75050 D30 -0.45466 0.00088 0.00000 0.10142 0.10083 -0.35384 D31 1.30318 -0.00059 0.00000 -0.22296 -0.22302 1.08016 D32 -2.87442 -0.00141 0.00000 -0.23020 -0.23025 -3.10467 D33 -0.82305 -0.00034 0.00000 -0.21416 -0.21419 -1.03724 D34 -0.87010 -0.00164 0.00000 -0.22944 -0.22944 -1.09953 D35 1.23549 -0.00246 0.00000 -0.23669 -0.23667 0.99881 D36 -2.99633 -0.00139 0.00000 -0.22064 -0.22061 3.06624 D37 -2.92789 0.00040 0.00000 -0.20148 -0.20146 -3.12935 D38 -0.82231 -0.00042 0.00000 -0.20873 -0.20870 -1.03100 D39 1.22907 0.00065 0.00000 -0.19268 -0.19263 1.03643 D40 2.32176 0.00005 0.00000 0.04300 0.04301 2.36477 D41 -1.84810 0.00023 0.00000 0.04778 0.04778 -1.80032 D42 0.27336 0.00015 0.00000 0.04646 0.04646 0.31982 D43 1.02038 0.00000 0.00000 0.00083 0.00083 1.02120 D44 -3.11897 -0.00004 0.00000 -0.00233 -0.00233 -3.12130 D45 -0.97763 0.00001 0.00000 -0.00048 -0.00048 -0.97811 D46 -3.08801 0.00008 0.00000 -0.00091 -0.00091 -3.08892 D47 -0.94416 0.00004 0.00000 -0.00407 -0.00407 -0.94824 D48 1.19717 0.00009 0.00000 -0.00222 -0.00222 1.19496 D49 -1.17011 0.00003 0.00000 0.00541 0.00542 -1.16469 D50 0.97374 -0.00002 0.00000 0.00226 0.00226 0.97600 D51 3.11507 0.00004 0.00000 0.00411 0.00411 3.11919 D52 -1.04391 0.00003 0.00000 0.00020 0.00020 -1.04371 D53 1.03889 0.00003 0.00000 0.00122 0.00122 1.04011 D54 3.13882 0.00004 0.00000 0.00113 0.00113 3.13995 D55 1.08252 -0.00002 0.00000 -0.00246 -0.00246 1.08006 D56 -3.11786 -0.00002 0.00000 -0.00145 -0.00145 -3.11931 D57 -1.01794 -0.00001 0.00000 -0.00153 -0.00153 -1.01947 D58 3.11733 -0.00003 0.00000 -0.00405 -0.00405 3.11328 D59 -1.08305 -0.00003 0.00000 -0.00303 -0.00303 -1.08608 D60 1.01688 -0.00002 0.00000 -0.00312 -0.00312 1.01376 Item Value Threshold Converged? Maximum Force 0.013996 0.000450 NO RMS Force 0.001958 0.000300 NO Maximum Displacement 0.792324 0.001800 NO RMS Displacement 0.185796 0.001200 NO Predicted change in Energy=-2.856532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035580 -0.037344 -0.001872 2 6 0 0.014570 0.019512 1.504970 3 6 0 1.315864 0.149639 2.124741 4 1 0 1.296795 0.133820 3.218524 5 1 0 2.059111 -0.551310 1.735230 6 6 0 -1.102948 0.836975 2.135493 7 6 0 -2.472352 0.768534 1.467666 8 1 0 -2.870393 -0.249335 1.483658 9 1 0 -3.172507 1.427555 1.994492 10 1 0 -2.427140 1.110282 0.425930 11 1 0 -1.187521 0.564953 3.193018 12 1 0 -0.743893 1.878210 2.109665 13 1 0 -0.937506 -0.256310 -0.442150 14 1 0 0.364594 0.961900 -0.327568 15 1 0 0.770642 -0.761465 -0.361690 16 1 0 1.673766 1.260562 1.748877 17 8 0 2.069710 2.549683 1.126855 18 6 0 3.392757 2.432767 0.779471 19 1 0 3.600909 2.830439 -0.247369 20 6 0 4.359404 3.162973 1.740743 21 1 0 4.214380 2.751843 2.750877 22 6 0 5.834595 3.058675 1.341170 23 1 0 6.163437 2.011429 1.309132 24 1 0 6.006126 3.484593 0.343628 25 1 0 6.490549 3.588440 2.042880 26 1 0 4.057957 4.219373 1.795125 27 1 0 3.743773 1.368057 0.730348 28 17 0 -0.706984 -2.131065 1.990094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508061 0.000000 3 C 2.489292 1.447210 0.000000 4 H 3.462789 2.143229 1.094063 0.000000 5 H 2.715946 2.135183 1.093373 1.802966 0.000000 6 C 2.574686 1.521398 2.514597 2.725096 3.476516 7 C 3.016406 2.597539 3.894273 4.204145 4.727340 8 H 3.270538 2.897541 4.253812 4.530123 4.945148 9 H 4.052557 3.518477 4.668567 4.811098 5.599371 10 H 2.750464 2.883757 4.221241 4.756022 4.960001 11 H 3.473624 2.142904 2.753297 2.521577 3.729854 12 H 2.955590 2.096588 2.689012 2.904630 3.728217 13 H 1.090269 2.184903 3.439680 4.306371 3.715875 14 H 1.101280 2.090169 2.752908 3.758920 3.068604 15 H 1.092765 2.160091 2.703649 3.727774 2.470100 16 H 2.726415 2.086295 1.226180 1.889846 1.852447 17 O 3.479140 3.281514 2.706339 3.287685 3.160125 18 C 4.240588 4.214534 3.366884 3.953125 3.405408 19 H 4.582141 4.881990 4.246766 4.959143 4.212370 20 C 5.654573 5.367916 4.300090 4.554029 4.368899 21 H 5.728836 5.162976 3.945238 3.947790 4.072781 22 C 6.709521 6.567803 5.430967 5.715844 5.238469 23 H 6.592938 6.466425 5.256467 5.554764 4.857436 24 H 6.940521 7.018137 6.024354 6.455270 5.814120 25 H 7.680752 7.413831 6.213648 6.347568 6.072053 26 H 6.126039 5.837123 4.918379 5.132429 5.172851 27 H 4.032617 4.040491 3.053460 3.701630 2.744421 28 Cl 2.983789 2.319692 3.051501 3.264027 3.195601 6 7 8 9 10 6 C 0.000000 7 C 1.525105 0.000000 8 H 2.174585 1.093046 0.000000 9 H 2.156790 1.096390 1.778815 0.000000 10 H 2.179630 1.097293 1.778713 1.765395 0.000000 11 H 1.095221 2.160804 2.533186 2.474008 3.080717 12 H 1.101707 2.152003 3.072513 2.472756 2.501599 13 H 2.804797 2.655834 2.728523 3.710506 2.200033 14 H 2.869836 3.362815 3.900356 4.256746 2.895437 15 H 3.507317 4.025476 4.113967 5.088401 3.788086 16 H 2.835319 4.184670 4.795780 4.855366 4.311636 17 O 3.743858 4.890703 5.689150 5.430728 4.773346 18 C 4.959507 6.135372 6.849569 6.751994 5.978726 19 H 5.637215 6.639074 7.372870 7.271395 6.304732 20 C 5.950074 7.244364 7.998744 7.733418 7.211065 21 H 5.685014 7.091723 7.797879 7.542676 7.225641 22 C 7.327783 8.617780 9.313434 9.176889 8.537574 23 H 7.406927 8.726212 9.314054 9.379258 8.682749 24 H 7.794844 8.973574 9.697137 9.550082 8.761513 25 H 8.077148 9.413625 10.132546 9.901840 9.395796 26 H 6.179919 7.393272 8.250358 7.753297 7.321040 27 H 5.074168 6.288345 6.850593 7.031112 6.183793 28 Cl 2.997865 3.434695 2.911653 4.329272 3.988970 11 12 13 14 15 11 H 0.000000 12 H 1.759291 0.000000 13 H 3.735161 3.332479 0.000000 14 H 3.867966 2.829925 1.786793 0.000000 15 H 4.269630 3.920370 1.783094 1.770883 0.000000 16 H 3.279692 2.521256 3.730984 2.472803 3.059203 17 O 4.337942 3.055021 4.402126 2.746602 3.855781 18 C 5.503898 4.380505 5.241629 3.543834 4.287290 19 H 6.316467 5.033850 5.492100 3.737860 4.574413 20 C 6.295013 5.275449 6.671864 5.008108 5.718449 21 H 5.844529 5.075318 6.766560 5.244194 5.821575 22 C 7.678419 6.727599 7.747949 6.091147 6.567863 23 H 7.725148 6.954841 7.657220 6.116116 6.289899 24 H 8.269939 7.159756 7.926274 6.216218 6.777667 25 H 8.331690 7.434144 8.725450 7.074253 7.577663 26 H 6.544000 5.351424 7.070487 5.362638 6.345632 27 H 5.570223 4.722491 5.091925 3.564127 3.816664 28 Cl 2.991063 4.011228 3.079555 4.010769 3.096784 16 17 18 19 20 16 H 0.000000 17 O 1.485098 0.000000 18 C 2.295375 1.372880 0.000000 19 H 3.188007 2.076508 1.120656 0.000000 20 C 3.291183 2.448608 1.546497 2.153714 0.000000 21 H 3.111694 2.697763 2.159471 3.061372 1.100195 22 C 4.551037 3.805176 2.582604 2.750437 1.531903 23 H 4.573218 4.132982 2.852145 3.108058 2.183318 24 H 5.068568 4.121028 2.850613 2.561692 2.183361 25 H 5.357878 4.632703 3.539505 3.764283 2.194103 26 H 3.800141 2.680966 2.160094 2.511934 1.099912 27 H 2.309521 2.087090 1.122156 1.764908 2.149796 28 Cl 4.150818 5.510410 6.253163 6.941232 7.331937 21 22 23 24 25 21 H 0.000000 22 C 2.169451 0.000000 23 H 2.534890 1.098128 0.000000 24 H 3.089033 1.098143 1.768377 0.000000 25 H 2.526282 1.096961 1.769845 1.770002 0.000000 26 H 1.758286 2.170193 3.089376 2.538130 2.525264 27 H 2.493766 2.757323 2.569765 3.122101 3.767973 28 Cl 6.974339 8.375367 8.051500 8.905746 9.193477 26 27 28 26 H 0.000000 27 H 3.059814 0.000000 28 Cl 7.941709 5.800005 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 1.283212 0.126370 1.530802 2 6 0 1.349272 -0.049055 0.034437 3 6 0 0.218588 -0.742014 -0.545025 4 1 0 0.300588 -0.914464 -1.622295 5 1 0 -0.047438 -1.663150 -0.019474 6 6 0 1.879353 1.133556 -0.762493 7 6 0 3.031395 1.921814 -0.148169 8 1 0 3.916418 1.293594 -0.018466 9 1 0 3.291089 2.763672 -0.800783 10 1 0 2.754097 2.341392 0.827081 11 1 0 2.152872 0.790456 -1.765976 12 1 0 1.013934 1.803714 -0.887776 13 1 0 2.195659 0.540417 1.960561 14 1 0 0.449961 0.824609 1.706788 15 1 0 1.038139 -0.814092 2.030409 16 1 0 -0.701892 0.040667 -0.336108 17 8 0 -1.763515 0.988213 0.088895 18 6 0 -2.829800 0.229372 0.503618 19 1 0 -3.273377 0.604662 1.461881 20 6 0 -3.985664 0.160477 -0.521508 21 1 0 -3.588713 -0.257512 -1.458602 22 6 0 -5.189289 -0.662190 -0.051154 23 1 0 -4.901413 -1.700670 0.159971 24 1 0 -5.615829 -0.248281 0.872243 25 1 0 -5.989554 -0.688295 -0.800964 26 1 0 -4.300320 1.188227 -0.755021 27 1 0 -2.552011 -0.832893 0.735265 28 17 0 3.142559 -1.511043 -0.131938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8806911 0.3464485 0.3190978 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 618.5216731838 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= 3.99D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523058/Gau-19170.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999596 0.025469 0.002687 0.012332 Ang= 3.26 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= 12817467. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 720. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1817 1278. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 720. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2067 2025. Error on total polarization charges = 0.01147 SCF Done: E(RB3LYP) = -851.191745633 A.U. after 11 cycles NFock= 11 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 0.001251932 0.000272283 0.000594430 2 6 0.000538019 0.000701876 -0.000750702 3 6 -0.000919468 0.000259390 0.000599882 4 1 0.000032594 0.000318125 0.000066081 5 1 0.000139935 -0.000288146 0.000228010 6 6 0.001182770 -0.002790775 0.000701187 7 6 -0.001950462 0.003376173 -0.001505348 8 1 -0.000368978 -0.000329725 -0.000139568 9 1 -0.000495047 -0.000980064 -0.000027140 10 1 -0.001296120 -0.000594531 0.001460628 11 1 0.001181807 0.000775220 0.000122121 12 1 0.000707724 -0.000375944 -0.000145131 13 1 0.000426760 -0.000702382 -0.000230120 14 1 0.000078174 -0.000347813 -0.000100884 15 1 -0.000095956 -0.000171228 -0.000109179 16 1 -0.000080531 0.000283096 -0.000173637 17 8 0.000511080 0.000175347 0.000302356 18 6 0.000040342 -0.000111980 -0.000288794 19 1 0.000045632 0.000118937 0.000063820 20 6 -0.000155931 -0.000146755 -0.000049598 21 1 0.000028675 -0.000030068 0.000067506 22 6 0.000014178 0.000022333 0.000001097 23 1 0.000005904 -0.000001072 -0.000017674 24 1 -0.000001827 0.000003521 -0.000005699 25 1 0.000006642 0.000003832 -0.000001095 26 1 -0.000190956 0.000102919 0.000004548 27 1 0.000071219 0.000135000 -0.000059271 28 17 -0.000708109 0.000322431 -0.000607826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003376173 RMS 0.000715260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005504443 RMS 0.000909581 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 --- -0.02416 0.00102 0.00153 0.00202 0.00285 Eigenvalues --- 0.00328 0.00352 0.00506 0.00727 0.01561 Eigenvalues --- 0.02549 0.03000 0.03348 0.03736 0.03966 Eigenvalues --- 0.04228 0.04342 0.04407 0.04664 0.04690 Eigenvalues --- 0.04708 0.04740 0.04890 0.04992 0.05057 Eigenvalues --- 0.05236 0.05421 0.06333 0.06681 0.06860 Eigenvalues --- 0.07076 0.07859 0.08205 0.10302 0.10922 Eigenvalues --- 0.10973 0.11047 0.11594 0.12299 0.13131 Eigenvalues --- 0.13296 0.13966 0.14422 0.14818 0.15215 Eigenvalues --- 0.15975 0.16318 0.17549 0.17567 0.17919 Eigenvalues --- 0.20220 0.23463 0.23697 0.25623 0.26406 Eigenvalues --- 0.26564 0.27096 0.29789 0.29963 0.32167 Eigenvalues --- 0.32756 0.33078 0.33111 0.33272 0.33382 Eigenvalues --- 0.33575 0.33873 0.34031 0.34300 0.34494 Eigenvalues --- 0.34597 0.34899 0.34942 0.35451 0.37397 Eigenvalues --- 0.42236 0.44713 0.83428 Eigenvectors required to have negative eigenvalues: R17 R7 R10 A50 D11 1 0.64049 -0.57168 -0.28173 -0.14876 -0.12882 R5 D13 D19 D21 D20 1 0.11952 0.11223 0.09223 0.08303 0.08274 RFO step: Lambda0=1.857534621D-06 Lambda=-5.87805303D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05159721 RMS(Int)= 0.00093277 Iteration 2 RMS(Cart)= 0.00134043 RMS(Int)= 0.00003141 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00003141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84982 -0.00012 0.00000 -0.00316 -0.00316 2.84666 R2 2.06031 -0.00015 0.00000 0.00158 0.00158 2.06189 R3 2.08112 -0.00027 0.00000 -0.00125 -0.00125 2.07987 R4 2.06503 0.00008 0.00000 0.00031 0.00031 2.06534 R5 2.73483 -0.00003 0.00000 0.00142 0.00142 2.73625 R6 2.87503 0.00048 0.00000 -0.00419 -0.00419 2.87083 R7 4.38358 -0.00021 0.00000 -0.00220 -0.00220 4.38138 R8 2.06748 0.00006 0.00000 0.00038 0.00038 2.06786 R9 2.06618 0.00020 0.00000 0.00102 0.00102 2.06719 R10 2.31714 0.00066 0.00000 -0.00296 -0.00296 2.31418 R11 2.88203 0.00370 0.00000 0.00687 0.00687 2.88890 R12 2.06967 -0.00016 0.00000 -0.00039 -0.00039 2.06928 R13 2.08192 -0.00012 0.00000 0.00057 0.00057 2.08249 R14 2.06556 0.00044 0.00000 0.00159 0.00159 2.06714 R15 2.07188 -0.00028 0.00000 -0.00103 -0.00103 2.07085 R16 2.07358 -0.00163 0.00000 -0.00162 -0.00162 2.07196 R17 2.80643 0.00036 0.00000 0.01700 0.01700 2.82343 R18 2.59437 -0.00005 0.00000 -0.00194 -0.00194 2.59242 R19 2.11773 -0.00000 0.00000 0.00083 0.00083 2.11856 R20 2.92245 -0.00024 0.00000 -0.00060 -0.00060 2.92185 R21 2.12057 -0.00010 0.00000 -0.00018 -0.00018 2.12038 R22 2.07907 0.00006 0.00000 0.00030 0.00030 2.07937 R23 2.89488 0.00004 0.00000 0.00007 0.00007 2.89495 R24 2.07853 0.00015 0.00000 0.00041 0.00041 2.07895 R25 2.07516 0.00000 0.00000 0.00011 0.00011 2.07527 R26 2.07519 0.00002 0.00000 0.00006 0.00006 2.07525 R27 2.07296 -0.00000 0.00000 0.00000 0.00000 2.07296 A1 1.98083 0.00043 0.00000 -0.00658 -0.00659 1.97424 A2 1.83948 0.00033 0.00000 0.00604 0.00604 1.84551 A3 1.94267 -0.00015 0.00000 0.00171 0.00170 1.94437 A4 1.90651 -0.00001 0.00000 0.00122 0.00123 1.90774 A5 1.91167 -0.00047 0.00000 -0.00295 -0.00297 1.90871 A6 1.87854 -0.00013 0.00000 0.00132 0.00130 1.87984 A7 2.00289 -0.00100 0.00000 0.00821 0.00822 2.01110 A8 2.03152 0.00416 0.00000 0.00804 0.00807 2.03958 A9 1.75010 -0.00101 0.00000 -0.01369 -0.01369 1.73641 A10 2.02048 -0.00301 0.00000 -0.01319 -0.01321 2.00727 A11 1.84782 0.00156 0.00000 0.00954 0.00956 1.85738 A12 1.75482 -0.00054 0.00000 0.00001 0.00007 1.75488 A13 1.99453 0.00015 0.00000 -0.00101 -0.00110 1.99344 A14 1.98344 0.00007 0.00000 0.00260 0.00256 1.98600 A15 1.78508 -0.00009 0.00000 0.00050 0.00045 1.78553 A16 1.93771 -0.00011 0.00000 -0.00060 -0.00051 1.93719 A17 1.90143 -0.00021 0.00000 -0.00729 -0.00726 1.89417 A18 1.84753 0.00018 0.00000 0.00586 0.00589 1.85342 A19 2.04199 0.00550 0.00000 0.01267 0.01265 2.05464 A20 1.90016 -0.00236 0.00000 -0.00666 -0.00681 1.89335 A21 1.83248 -0.00207 0.00000 -0.01197 -0.01199 1.82049 A22 1.92020 -0.00114 0.00000 0.00991 0.00990 1.93010 A23 1.90158 -0.00081 0.00000 -0.00028 -0.00021 1.90137 A24 1.85724 0.00050 0.00000 -0.00640 -0.00647 1.85077 A25 1.94160 -0.00021 0.00000 -0.00161 -0.00161 1.93999 A26 1.91348 0.00056 0.00000 0.00229 0.00227 1.91576 A27 1.94416 0.00176 0.00000 0.00383 0.00382 1.94798 A28 1.89670 -0.00066 0.00000 -0.00704 -0.00705 1.88965 A29 1.89539 -0.00076 0.00000 -0.00192 -0.00192 1.89346 A30 1.87055 -0.00076 0.00000 0.00437 0.00434 1.87490 A31 1.86397 0.00149 0.00000 0.03185 0.03185 1.89582 A32 1.96127 0.00009 0.00000 -0.00023 -0.00024 1.96104 A33 1.98764 -0.00046 0.00000 -0.00298 -0.00298 1.98466 A34 1.97505 0.00031 0.00000 0.00437 0.00437 1.97942 A35 1.86074 0.00000 0.00000 -0.00195 -0.00195 1.85878 A36 1.81160 -0.00002 0.00000 0.00004 0.00004 1.81163 A37 1.85426 0.00010 0.00000 0.00076 0.00076 1.85503 A38 1.88795 0.00005 0.00000 0.00160 0.00160 1.88955 A39 1.99066 -0.00004 0.00000 0.00083 0.00083 1.99149 A40 1.88906 -0.00010 0.00000 -0.00438 -0.00438 1.88467 A41 1.91875 0.00001 0.00000 0.00067 0.00067 1.91942 A42 1.85187 -0.00001 0.00000 -0.00047 -0.00047 1.85140 A43 1.92006 0.00008 0.00000 0.00160 0.00160 1.92165 A44 1.94004 0.00002 0.00000 0.00017 0.00017 1.94021 A45 1.94008 -0.00002 0.00000 -0.00055 -0.00055 1.93953 A46 1.95638 0.00002 0.00000 0.00074 0.00074 1.95713 A47 1.87193 -0.00001 0.00000 -0.00040 -0.00040 1.87154 A48 1.87565 -0.00000 0.00000 -0.00009 -0.00009 1.87557 A49 1.87588 -0.00000 0.00000 0.00009 0.00009 1.87597 A50 3.02869 0.00025 0.00000 0.00573 0.00570 3.03439 A51 3.18909 -0.00082 0.00000 -0.03244 -0.03247 3.15662 D1 3.01921 0.00027 0.00000 0.01318 0.01314 3.03235 D2 -0.82480 -0.00079 0.00000 0.01181 0.01185 -0.81295 D3 1.04815 -0.00058 0.00000 0.00671 0.00672 1.05487 D4 -1.17848 0.00072 0.00000 0.01492 0.01488 -1.16361 D5 1.26069 -0.00034 0.00000 0.01356 0.01358 1.27427 D6 3.13364 -0.00013 0.00000 0.00846 0.00846 -3.14109 D7 0.85306 0.00068 0.00000 0.02080 0.02076 0.87383 D8 -2.99095 -0.00038 0.00000 0.01944 0.01947 -2.97148 D9 -1.11800 -0.00017 0.00000 0.01433 0.01434 -1.10366 D10 -3.08486 0.00074 0.00000 -0.01415 -0.01419 -3.09905 D11 -0.83629 0.00078 0.00000 -0.01353 -0.01355 -0.84984 D12 1.14656 0.00097 0.00000 -0.00525 -0.00526 1.14130 D13 0.75460 -0.00116 0.00000 -0.02149 -0.02150 0.73310 D14 3.00317 -0.00112 0.00000 -0.02086 -0.02086 2.98230 D15 -1.29716 -0.00093 0.00000 -0.01258 -0.01258 -1.30974 D16 -1.17214 -0.00002 0.00000 -0.02106 -0.02104 -1.19318 D17 1.07643 0.00003 0.00000 -0.02043 -0.02041 1.05602 D18 3.05928 0.00021 0.00000 -0.01215 -0.01212 3.04717 D19 0.66401 0.00040 0.00000 0.00266 0.00267 0.66667 D20 2.85375 0.00110 0.00000 0.02035 0.02031 2.87406 D21 -1.44640 -0.00039 0.00000 0.00422 0.00427 -1.44213 D22 3.09611 0.00018 0.00000 0.00999 0.00997 3.10608 D23 -0.99734 0.00087 0.00000 0.02769 0.02762 -0.96973 D24 0.98570 -0.00062 0.00000 0.01155 0.01157 0.99727 D25 -1.20615 0.00045 0.00000 0.01586 0.01587 -1.19028 D26 0.98359 0.00114 0.00000 0.03355 0.03352 1.01711 D27 2.96663 -0.00035 0.00000 0.01742 0.01747 2.98410 D28 -2.40823 -0.00001 0.00000 0.02342 0.02347 -2.38476 D29 1.75050 0.00015 0.00000 0.03639 0.03623 1.78674 D30 -0.35384 0.00020 0.00000 0.03182 0.03193 -0.32191 D31 1.08016 -0.00006 0.00000 -0.05590 -0.05586 1.02430 D32 -3.10467 -0.00066 0.00000 -0.06422 -0.06419 3.11432 D33 -1.03724 -0.00015 0.00000 -0.05498 -0.05494 -1.09218 D34 -1.09953 -0.00020 0.00000 -0.06553 -0.06558 -1.16511 D35 0.99881 -0.00080 0.00000 -0.07385 -0.07390 0.92491 D36 3.06624 -0.00030 0.00000 -0.06461 -0.06465 3.00160 D37 -3.12935 0.00030 0.00000 -0.06325 -0.06324 3.09060 D38 -1.03100 -0.00029 0.00000 -0.07157 -0.07157 -1.10257 D39 1.03643 0.00021 0.00000 -0.06233 -0.06231 0.97412 D40 2.36477 0.00024 0.00000 0.01739 0.01739 2.38217 D41 -1.80032 -0.00003 0.00000 0.01239 0.01239 -1.78793 D42 0.31982 -0.00001 0.00000 0.01452 0.01452 0.33433 D43 1.02120 0.00015 0.00000 0.02149 0.02149 1.04269 D44 -3.12130 0.00017 0.00000 0.02410 0.02410 -3.09720 D45 -0.97811 0.00018 0.00000 0.02346 0.02346 -0.95465 D46 -3.08892 -0.00004 0.00000 0.01777 0.01777 -3.07115 D47 -0.94824 -0.00002 0.00000 0.02038 0.02038 -0.92786 D48 1.19496 -0.00001 0.00000 0.01974 0.01974 1.21470 D49 -1.16469 -0.00002 0.00000 0.01731 0.01731 -1.14737 D50 0.97600 0.00001 0.00000 0.01992 0.01992 0.99592 D51 3.11919 0.00002 0.00000 0.01929 0.01929 3.13847 D52 -1.04371 -0.00003 0.00000 0.00055 0.00055 -1.04317 D53 1.04011 -0.00005 0.00000 -0.00021 -0.00021 1.03990 D54 3.13995 -0.00005 0.00000 0.00003 0.00003 3.13998 D55 1.08006 0.00001 0.00000 0.00371 0.00371 1.08377 D56 -3.11931 -0.00000 0.00000 0.00296 0.00296 -3.11635 D57 -1.01947 -0.00001 0.00000 0.00319 0.00319 -1.01627 D58 3.11328 0.00006 0.00000 0.00447 0.00447 3.11776 D59 -1.08608 0.00004 0.00000 0.00372 0.00372 -1.08236 D60 1.01376 0.00004 0.00000 0.00396 0.00396 1.01771 Item Value Threshold Converged? Maximum Force 0.005504 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.197597 0.001800 NO RMS Displacement 0.051613 0.001200 NO Predicted change in Energy=-3.094703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043310 -0.078388 0.002037 2 6 0 0.003479 0.000624 1.505826 3 6 0 1.294022 0.116179 2.152152 4 1 0 1.248851 0.130019 3.245395 5 1 0 2.030842 -0.611422 1.799542 6 6 0 -1.100170 0.844966 2.119787 7 6 0 -2.477119 0.806784 1.456767 8 1 0 -2.875910 -0.211551 1.433442 9 1 0 -3.176320 1.436748 2.018141 10 1 0 -2.441703 1.189904 0.430058 11 1 0 -1.177742 0.594959 3.183054 12 1 0 -0.710896 1.875030 2.076779 13 1 0 -0.933805 -0.273236 -0.442702 14 1 0 0.409289 0.902022 -0.338866 15 1 0 0.754046 -0.835425 -0.338908 16 1 0 1.682742 1.210968 1.764847 17 8 0 2.088824 2.510916 1.150390 18 6 0 3.407536 2.428082 0.781454 19 1 0 3.594621 2.865260 -0.233794 20 6 0 4.371483 3.146810 1.753512 21 1 0 4.263648 2.688300 2.747954 22 6 0 5.839787 3.112602 1.317903 23 1 0 6.203298 2.080078 1.229796 24 1 0 5.973012 3.589157 0.337531 25 1 0 6.493998 3.632378 2.028656 26 1 0 4.032761 4.188091 1.859776 27 1 0 3.779925 1.373452 0.691471 28 17 0 -0.778538 -2.129924 1.979941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506390 0.000000 3 C 2.495021 1.447961 0.000000 4 H 3.466429 2.143314 1.094263 0.000000 5 H 2.732294 2.138006 1.093911 1.803257 0.000000 6 C 2.577789 1.519178 2.502865 2.701118 3.467976 7 C 3.041765 2.608768 3.896409 4.188085 4.738198 8 H 3.253997 2.888103 4.244088 4.518130 4.936612 9 H 4.089784 3.526477 4.663241 4.774498 5.599761 10 H 2.822597 2.924137 4.251368 4.761267 5.012376 11 H 3.473216 2.135792 2.720589 2.471520 3.696548 12 H 2.947749 2.085598 2.668133 2.872514 3.711662 13 H 1.091107 2.179510 3.442111 4.304493 3.732447 14 H 1.100618 2.092866 2.757802 3.761353 3.081029 15 H 1.092928 2.159947 2.720754 3.744881 2.500670 16 H 2.730875 2.086133 1.224611 1.883809 1.855663 17 O 3.493900 3.282767 2.714775 3.280742 3.189632 18 C 4.267071 4.243214 3.419159 4.001502 3.488606 19 H 4.618711 4.912099 4.306152 5.008886 4.320553 20 C 5.674738 5.388812 4.337558 4.591032 4.427757 21 H 5.745074 5.188017 3.973596 3.985128 4.095494 22 C 6.746337 6.616813 5.508040 5.804112 5.348682 23 H 6.641673 6.545080 5.367368 5.693146 4.997817 24 H 6.980316 7.062422 6.103063 6.537507 5.943319 25 H 7.712868 7.455858 6.278428 6.423281 6.162961 26 H 6.129417 5.821964 4.915958 5.112537 5.200638 27 H 4.067609 4.099923 3.145479 3.804600 2.868246 28 Cl 2.965863 2.318528 3.061069 3.289228 3.198595 6 7 8 9 10 6 C 0.000000 7 C 1.528739 0.000000 8 H 2.177281 1.093885 0.000000 9 H 2.161235 1.095845 1.774545 0.000000 10 H 2.184921 1.096434 1.777467 1.767088 0.000000 11 H 1.095014 2.171017 2.568146 2.461696 3.087157 12 H 1.102006 2.155252 3.074897 2.504765 2.485313 13 H 2.800787 2.675116 2.701017 3.742815 2.275136 14 H 2.885602 3.400695 3.895337 4.324119 2.966863 15 H 3.508135 4.044963 4.087422 5.115293 3.860838 16 H 2.829229 4.190791 4.786930 4.870895 4.335107 17 O 3.726232 4.883213 5.669262 5.443213 4.773848 18 C 4.961532 6.141158 6.846491 6.771949 5.989169 19 H 5.626899 6.630336 7.356236 7.277190 6.299581 20 C 5.947405 7.243420 7.994106 7.743621 7.211138 21 H 5.706401 7.116545 7.817312 7.579718 7.251176 22 C 7.344943 8.631744 9.328811 9.197228 8.547989 23 H 7.460444 8.776243 9.366166 9.434649 8.727430 24 H 7.793390 8.966549 9.692772 9.548172 8.750566 25 H 8.090077 9.422950 10.145208 9.916448 9.400422 26 H 6.131155 7.346713 8.201728 7.717889 7.276806 27 H 5.112211 6.329091 6.882070 7.081906 6.229821 28 Cl 2.995493 3.432659 2.894441 4.297903 4.023620 11 12 13 14 15 11 H 0.000000 12 H 1.755099 0.000000 13 H 3.736224 3.318512 0.000000 14 H 3.875161 2.834942 1.787713 0.000000 15 H 4.264037 3.915119 1.782041 1.771321 0.000000 16 H 3.251637 2.503554 3.731281 2.478455 3.078309 17 O 4.298031 3.016783 4.407464 2.761750 3.898414 18 C 5.491156 4.352609 5.257653 3.545907 4.352780 19 H 6.293216 4.985657 5.513660 3.743218 4.666368 20 C 6.272913 5.249048 6.683274 5.011596 5.772544 21 H 5.846376 5.085073 6.779713 5.251222 5.853431 22 C 7.685247 6.709614 7.774650 6.092771 6.648060 23 H 7.778210 6.968895 7.698934 6.117112 6.376154 24 H 8.258057 7.116027 7.951790 6.215563 6.875471 25 H 8.331515 7.416271 8.748354 7.076983 7.649423 26 H 6.466143 5.282009 7.061985 5.363005 6.389045 27 H 5.602900 4.726323 5.120271 3.555984 3.885455 28 Cl 3.005300 4.006696 3.056239 3.997562 3.066203 16 17 18 19 20 16 H 0.000000 17 O 1.494096 0.000000 18 C 2.328806 1.371851 0.000000 19 H 3.222814 2.075801 1.121095 0.000000 20 C 3.313146 2.445128 1.546177 2.152248 0.000000 21 H 3.132105 2.704355 2.160501 3.061003 1.100353 22 C 4.593146 3.802606 2.583059 2.740386 1.531940 23 H 4.634335 4.137732 2.852789 3.092540 2.183516 24 H 5.108760 4.112209 2.850760 2.550918 2.183018 25 H 5.392680 4.629750 3.540070 3.756799 2.194664 26 H 3.794056 2.663651 2.156691 2.514932 1.100132 27 H 2.361506 2.089079 1.122058 1.765205 2.150040 28 Cl 4.155205 5.517909 6.303571 6.998358 7.376850 21 22 23 24 25 21 H 0.000000 22 C 2.170090 0.000000 23 H 2.537121 1.098185 0.000000 24 H 3.089274 1.098173 1.768188 0.000000 25 H 2.526486 1.096963 1.769836 1.770085 0.000000 26 H 1.758278 2.171553 3.090602 2.537819 2.528838 27 H 2.488360 2.767688 2.581057 3.137556 3.775845 28 Cl 7.016322 8.469038 8.187361 8.999380 9.278808 26 27 28 26 H 0.000000 27 H 3.057950 0.000000 28 Cl 7.942314 5.891806 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 1.289117 0.068142 1.533465 2 6 0 1.357819 -0.062539 0.034327 3 6 0 0.244811 -0.759097 -0.576093 4 1 0 0.331925 -0.881434 -1.660001 5 1 0 0.000548 -1.709574 -0.092804 6 6 0 1.860721 1.145393 -0.737614 7 6 0 3.003661 1.955229 -0.125324 8 1 0 3.887416 1.331116 0.036055 9 1 0 3.279869 2.774255 -0.798956 10 1 0 2.713803 2.401981 0.833092 11 1 0 2.115995 0.826416 -1.753559 12 1 0 0.975188 1.793975 -0.835538 13 1 0 2.192107 0.500157 1.967615 14 1 0 0.434534 0.731335 1.736502 15 1 0 1.083267 -0.894281 2.008712 16 1 0 -0.693052 -0.006769 -0.343521 17 8 0 -1.768067 0.938954 0.083413 18 6 0 -2.850197 0.209806 0.506866 19 1 0 -3.296062 0.617558 1.451216 20 6 0 -3.997735 0.142469 -0.527197 21 1 0 -3.607999 -0.322844 -1.445002 22 6 0 -5.235242 -0.617745 -0.039866 23 1 0 -4.987532 -1.656942 0.214532 24 1 0 -5.655322 -0.153269 0.862231 25 1 0 -6.028684 -0.644338 -0.796880 26 1 0 -4.270056 1.172869 -0.799973 27 1 0 -2.598103 -0.852235 0.766738 28 17 0 3.189939 -1.472327 -0.142891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9067263 0.3421531 0.3162835 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 617.5974896569 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= 4.02D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523058/Gau-19170.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999979 -0.006123 0.000071 -0.002056 Ang= -0.74 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= 12916875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 177. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 282 232. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 177. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2057 2003. Error on total polarization charges = 0.01141 SCF Done: E(RB3LYP) = -851.192043379 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 0.000439575 0.000087564 -0.000249195 2 6 -0.000167573 -0.000238550 0.000101422 3 6 0.000670934 0.000126885 -0.000349099 4 1 -0.000025577 -0.000162119 -0.000057667 5 1 0.000012976 0.000080670 0.000052096 6 6 0.000414887 -0.000532274 -0.000123148 7 6 -0.000427051 0.000923407 -0.000140056 8 1 0.000009526 -0.000010214 -0.000041872 9 1 -0.000143460 -0.000081334 -0.000155114 10 1 -0.000646302 -0.000403279 0.000828062 11 1 -0.000081633 0.000315967 -0.000047360 12 1 -0.000038958 -0.000017933 0.000012131 13 1 0.000623220 -0.000290194 -0.000235089 14 1 0.000065048 0.000156707 0.000113250 15 1 -0.000021119 -0.000003293 0.000136310 16 1 0.000034748 -0.000196041 0.000051132 17 8 -0.000447436 0.000098082 -0.000093846 18 6 -0.000107872 -0.000041070 0.000135277 19 1 0.000023346 -0.000029606 0.000003099 20 6 0.000069976 0.000059865 0.000029313 21 1 0.000002210 -0.000024280 0.000023646 22 6 -0.000012992 0.000000731 0.000020911 23 1 -0.000007338 -0.000009471 0.000018306 24 1 0.000003326 0.000005478 0.000023103 25 1 -0.000000524 -0.000005928 0.000024735 26 1 0.000142883 -0.000021813 -0.000003549 27 1 -0.000057314 -0.000156603 -0.000005642 28 17 -0.000327506 0.000368647 -0.000071159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923407 RMS 0.000247211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042089 RMS 0.000400106 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02424 0.00087 0.00157 0.00201 0.00224 Eigenvalues --- 0.00324 0.00340 0.00552 0.00730 0.01563 Eigenvalues --- 0.02607 0.03001 0.03348 0.03736 0.03966 Eigenvalues --- 0.04216 0.04340 0.04417 0.04664 0.04689 Eigenvalues --- 0.04708 0.04740 0.04890 0.04993 0.05059 Eigenvalues --- 0.05236 0.05421 0.06347 0.06670 0.06874 Eigenvalues --- 0.07146 0.07840 0.08199 0.10302 0.10917 Eigenvalues --- 0.10972 0.11044 0.11597 0.12299 0.13131 Eigenvalues --- 0.13296 0.14002 0.14422 0.14825 0.15216 Eigenvalues --- 0.15975 0.16319 0.17548 0.17564 0.17921 Eigenvalues --- 0.20237 0.23449 0.23699 0.25624 0.26405 Eigenvalues --- 0.26547 0.27096 0.29788 0.29963 0.32167 Eigenvalues --- 0.32756 0.33078 0.33111 0.33272 0.33383 Eigenvalues --- 0.33575 0.33872 0.34030 0.34300 0.34494 Eigenvalues --- 0.34595 0.34899 0.34941 0.35450 0.37395 Eigenvalues --- 0.42236 0.44710 0.83291 Eigenvectors required to have negative eigenvalues: R17 R7 R10 A50 D11 1 -0.64043 0.57114 0.28192 0.14883 0.12994 R5 D13 D19 D20 D21 1 -0.11964 -0.11037 -0.09460 -0.08613 -0.08549 RFO step: Lambda0=1.615216078D-06 Lambda=-1.77850375D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10267570 RMS(Int)= 0.00264527 Iteration 2 RMS(Cart)= 0.00535600 RMS(Int)= 0.00000888 Iteration 3 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84666 0.00024 0.00000 0.00108 0.00108 2.84774 R2 2.06189 -0.00041 0.00000 0.00026 0.00026 2.06215 R3 2.07987 0.00012 0.00000 -0.00027 -0.00027 2.07959 R4 2.06534 -0.00005 0.00000 0.00009 0.00009 2.06543 R5 2.73625 0.00013 0.00000 -0.00037 -0.00037 2.73588 R6 2.87083 0.00090 0.00000 -0.00025 -0.00025 2.87058 R7 4.38138 -0.00024 0.00000 -0.00414 -0.00414 4.37725 R8 2.06786 -0.00005 0.00000 0.00002 0.00002 2.06787 R9 2.06719 -0.00006 0.00000 -0.00071 -0.00071 2.06649 R10 2.31418 -0.00039 0.00000 0.00526 0.00526 2.31944 R11 2.88890 0.00084 0.00000 0.00299 0.00299 2.89189 R12 2.06928 -0.00010 0.00000 0.00004 0.00004 2.06932 R13 2.08249 -0.00003 0.00000 0.00011 0.00011 2.08260 R14 2.06714 0.00001 0.00000 -0.00057 -0.00057 2.06657 R15 2.07085 -0.00003 0.00000 -0.00010 -0.00010 2.07075 R16 2.07196 -0.00095 0.00000 -0.00195 -0.00195 2.07001 R17 2.82343 -0.00019 0.00000 -0.01584 -0.01584 2.80760 R18 2.59242 -0.00001 0.00000 0.00131 0.00131 2.59373 R19 2.11856 -0.00000 0.00000 -0.00127 -0.00127 2.11729 R20 2.92185 0.00016 0.00000 0.00120 0.00120 2.92305 R21 2.12038 0.00013 0.00000 0.00038 0.00038 2.12077 R22 2.07937 0.00002 0.00000 0.00014 0.00014 2.07951 R23 2.89495 -0.00004 0.00000 -0.00013 -0.00013 2.89481 R24 2.07895 -0.00006 0.00000 -0.00062 -0.00062 2.07833 R25 2.07527 -0.00000 0.00000 -0.00001 -0.00001 2.07526 R26 2.07525 -0.00000 0.00000 -0.00004 -0.00004 2.07520 R27 2.07296 0.00000 0.00000 0.00001 0.00001 2.07297 A1 1.97424 0.00077 0.00000 0.00022 0.00022 1.97446 A2 1.84551 -0.00027 0.00000 0.00019 0.00019 1.84570 A3 1.94437 -0.00037 0.00000 -0.00279 -0.00279 1.94157 A4 1.90774 -0.00002 0.00000 0.00365 0.00365 1.91139 A5 1.90871 -0.00028 0.00000 -0.00263 -0.00263 1.90607 A6 1.87984 0.00016 0.00000 0.00174 0.00174 1.88158 A7 2.01110 -0.00158 0.00000 -0.00325 -0.00325 2.00785 A8 2.03958 0.00180 0.00000 -0.00735 -0.00735 2.03223 A9 1.73641 0.00014 0.00000 0.00305 0.00307 1.73948 A10 2.00727 -0.00023 0.00000 0.00421 0.00417 2.01144 A11 1.85738 0.00058 0.00000 0.00330 0.00329 1.86068 A12 1.75488 -0.00059 0.00000 0.00259 0.00259 1.75747 A13 1.99344 0.00010 0.00000 -0.00024 -0.00025 1.99319 A14 1.98600 0.00015 0.00000 0.00263 0.00265 1.98864 A15 1.78553 -0.00057 0.00000 0.00241 0.00242 1.78794 A16 1.93719 -0.00012 0.00000 -0.00098 -0.00098 1.93621 A17 1.89417 0.00024 0.00000 0.00035 0.00035 1.89452 A18 1.85342 0.00018 0.00000 -0.00439 -0.00439 1.84902 A19 2.05464 0.00204 0.00000 0.00203 0.00203 2.05667 A20 1.89335 -0.00050 0.00000 0.00544 0.00544 1.89879 A21 1.82049 -0.00063 0.00000 -0.00143 -0.00142 1.81907 A22 1.93010 -0.00096 0.00000 -0.00177 -0.00179 1.92831 A23 1.90137 -0.00028 0.00000 -0.00159 -0.00159 1.89978 A24 1.85077 0.00022 0.00000 -0.00332 -0.00332 1.84745 A25 1.93999 -0.00024 0.00000 -0.00243 -0.00243 1.93756 A26 1.91576 0.00017 0.00000 0.00182 0.00181 1.91757 A27 1.94798 0.00089 0.00000 0.00352 0.00351 1.95149 A28 1.88965 -0.00009 0.00000 -0.00116 -0.00116 1.88849 A29 1.89346 -0.00033 0.00000 -0.00260 -0.00260 1.89086 A30 1.87490 -0.00044 0.00000 0.00080 0.00079 1.87569 A31 1.89582 -0.00102 0.00000 -0.02832 -0.02832 1.86750 A32 1.96104 -0.00005 0.00000 -0.00187 -0.00188 1.95916 A33 1.98466 0.00032 0.00000 0.00254 0.00254 1.98720 A34 1.97942 -0.00021 0.00000 -0.00292 -0.00292 1.97650 A35 1.85878 -0.00007 0.00000 0.00162 0.00162 1.86040 A36 1.81163 0.00001 0.00000 0.00139 0.00139 1.81302 A37 1.85503 -0.00002 0.00000 -0.00057 -0.00057 1.85445 A38 1.88955 -0.00001 0.00000 0.00105 0.00105 1.89060 A39 1.99149 -0.00000 0.00000 -0.00040 -0.00040 1.99109 A40 1.88467 0.00008 0.00000 0.00229 0.00229 1.88696 A41 1.91942 0.00000 0.00000 -0.00063 -0.00063 1.91880 A42 1.85140 0.00001 0.00000 -0.00057 -0.00057 1.85083 A43 1.92165 -0.00008 0.00000 -0.00168 -0.00168 1.91997 A44 1.94021 -0.00001 0.00000 0.00030 0.00030 1.94051 A45 1.93953 -0.00000 0.00000 -0.00011 -0.00011 1.93942 A46 1.95713 -0.00001 0.00000 -0.00044 -0.00044 1.95669 A47 1.87154 0.00001 0.00000 0.00028 0.00028 1.87182 A48 1.87557 0.00001 0.00000 -0.00005 -0.00005 1.87552 A49 1.87597 0.00000 0.00000 0.00004 0.00004 1.87600 A50 3.03439 -0.00027 0.00000 0.00454 0.00454 3.03893 A51 3.15662 0.00007 0.00000 0.02063 0.02062 3.17724 D1 3.03235 -0.00008 0.00000 -0.02460 -0.02461 3.00774 D2 -0.81295 -0.00022 0.00000 -0.03138 -0.03136 -0.84431 D3 1.05487 -0.00024 0.00000 -0.02900 -0.02900 1.02587 D4 -1.16361 0.00015 0.00000 -0.01988 -0.01989 -1.18350 D5 1.27427 0.00002 0.00000 -0.02666 -0.02664 1.24763 D6 -3.14109 0.00000 0.00000 -0.02428 -0.02428 3.11781 D7 0.87383 -0.00000 0.00000 -0.01913 -0.01915 0.85468 D8 -2.97148 -0.00014 0.00000 -0.02591 -0.02589 -2.99738 D9 -1.10366 -0.00016 0.00000 -0.02353 -0.02354 -1.12719 D10 -3.09905 0.00034 0.00000 -0.00633 -0.00634 -3.10539 D11 -0.84984 0.00041 0.00000 -0.00551 -0.00552 -0.85536 D12 1.14130 0.00036 0.00000 -0.00813 -0.00813 1.13317 D13 0.73310 -0.00037 0.00000 0.00497 0.00498 0.73808 D14 2.98230 -0.00031 0.00000 0.00579 0.00580 2.98811 D15 -1.30974 -0.00036 0.00000 0.00317 0.00319 -1.30655 D16 -1.19318 0.00010 0.00000 -0.00222 -0.00222 -1.19541 D17 1.05602 0.00017 0.00000 -0.00139 -0.00140 1.05462 D18 3.04717 0.00012 0.00000 -0.00401 -0.00401 3.04315 D19 0.66667 0.00079 0.00000 0.04712 0.04711 0.71379 D20 2.87406 0.00064 0.00000 0.05119 0.05119 2.92525 D21 -1.44213 0.00038 0.00000 0.04901 0.04901 -1.39312 D22 3.10608 0.00011 0.00000 0.03740 0.03739 -3.13972 D23 -0.96973 -0.00003 0.00000 0.04147 0.04147 -0.92825 D24 0.99727 -0.00029 0.00000 0.03930 0.03929 1.03656 D25 -1.19028 0.00035 0.00000 0.04455 0.04455 -1.14572 D26 1.01711 0.00020 0.00000 0.04862 0.04863 1.06574 D27 2.98410 -0.00006 0.00000 0.04645 0.04645 3.03056 D28 -2.38476 0.00007 0.00000 0.08822 0.08826 -2.29651 D29 1.78674 0.00015 0.00000 0.08136 0.08136 1.86809 D30 -0.32191 0.00000 0.00000 0.09011 0.09009 -0.23182 D31 1.02430 -0.00003 0.00000 -0.03864 -0.03864 0.98566 D32 3.11432 -0.00018 0.00000 -0.04044 -0.04045 3.07388 D33 -1.09218 -0.00005 0.00000 -0.03604 -0.03604 -1.12822 D34 -1.16511 -0.00015 0.00000 -0.04635 -0.04635 -1.21146 D35 0.92491 -0.00030 0.00000 -0.04816 -0.04816 0.87675 D36 3.00160 -0.00017 0.00000 -0.04376 -0.04375 2.95785 D37 3.09060 0.00030 0.00000 -0.04039 -0.04040 3.05020 D38 -1.10257 0.00015 0.00000 -0.04220 -0.04220 -1.14477 D39 0.97412 0.00028 0.00000 -0.03780 -0.03780 0.93632 D40 2.38217 -0.00008 0.00000 0.06143 0.06143 2.44360 D41 -1.78793 0.00002 0.00000 0.06404 0.06404 -1.72389 D42 0.33433 0.00008 0.00000 0.06296 0.06296 0.39729 D43 1.04269 -0.00005 0.00000 0.01284 0.01284 1.05553 D44 -3.09720 -0.00005 0.00000 0.01255 0.01254 -3.08466 D45 -0.95465 -0.00010 0.00000 0.01181 0.01181 -0.94284 D46 -3.07115 0.00004 0.00000 0.01331 0.01331 -3.05784 D47 -0.92786 0.00004 0.00000 0.01302 0.01302 -0.91484 D48 1.21470 -0.00001 0.00000 0.01228 0.01228 1.22697 D49 -1.14737 0.00002 0.00000 0.01531 0.01531 -1.13206 D50 0.99592 0.00002 0.00000 0.01502 0.01502 1.01094 D51 3.13847 -0.00003 0.00000 0.01428 0.01428 -3.13043 D52 -1.04317 0.00002 0.00000 0.00526 0.00526 -1.03790 D53 1.03990 0.00003 0.00000 0.00575 0.00575 1.04565 D54 3.13998 0.00002 0.00000 0.00541 0.00541 -3.13779 D55 1.08377 0.00000 0.00000 0.00588 0.00588 1.08965 D56 -3.11635 0.00001 0.00000 0.00636 0.00636 -3.10999 D57 -1.01627 0.00001 0.00000 0.00603 0.00603 -1.01025 D58 3.11776 -0.00003 0.00000 0.00383 0.00383 3.12159 D59 -1.08236 -0.00002 0.00000 0.00431 0.00431 -1.07805 D60 1.01771 -0.00002 0.00000 0.00398 0.00398 1.02169 Item Value Threshold Converged? Maximum Force 0.002042 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.377758 0.001800 NO RMS Displacement 0.104558 0.001200 NO Predicted change in Energy=-9.506144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112675 -0.028444 0.023630 2 6 0 0.027296 0.049959 1.526125 3 6 0 1.294942 0.222928 2.203754 4 1 0 1.221106 0.242260 3.295361 5 1 0 2.071568 -0.474101 1.876914 6 6 0 -1.127588 0.854970 2.096829 7 6 0 -2.496305 0.714840 1.426863 8 1 0 -2.818774 -0.329956 1.408432 9 1 0 -3.243356 1.293916 1.981255 10 1 0 -2.486226 1.090619 0.397982 11 1 0 -1.203540 0.650854 3.169991 12 1 0 -0.795409 1.902384 2.012412 13 1 0 -0.836533 -0.290686 -0.446528 14 1 0 0.424207 0.972720 -0.310521 15 1 0 0.879486 -0.740083 -0.292868 16 1 0 1.652469 1.331542 1.816918 17 8 0 2.049934 2.623611 1.200533 18 6 0 3.350951 2.486694 0.785221 19 1 0 3.532907 2.973443 -0.207408 20 6 0 4.387036 3.083626 1.766456 21 1 0 4.290893 2.562032 2.730632 22 6 0 5.834601 3.004196 1.271614 23 1 0 6.136285 1.963530 1.092716 24 1 0 5.959531 3.546727 0.325048 25 1 0 6.541562 3.432477 1.992807 26 1 0 4.112044 4.130997 1.958709 27 1 0 3.653279 1.418519 0.620691 28 17 0 -0.681768 -2.106191 1.988373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506959 0.000000 3 C 2.492766 1.447766 0.000000 4 H 3.464985 2.142979 1.094272 0.000000 5 H 2.733227 2.139332 1.093537 1.802347 0.000000 6 C 2.572319 1.519047 2.505905 2.707075 3.471224 7 C 3.054229 2.611606 3.901166 4.187334 4.741476 8 H 3.256068 2.873726 4.226213 4.495394 4.914845 9 H 4.104129 3.528702 4.668262 4.771193 5.602249 10 H 2.854248 2.945077 4.279128 4.781091 5.040742 11 H 3.477564 2.139703 2.712775 2.462027 3.696473 12 H 2.916842 2.084419 2.688263 2.910035 3.726339 13 H 1.091245 2.180274 3.439619 4.303446 3.726805 14 H 1.100473 2.093393 2.764408 3.764440 3.097089 15 H 1.092978 2.158501 2.707973 3.735919 2.489932 16 H 2.726978 2.090024 1.227392 1.886372 1.854613 17 O 3.488763 3.289493 2.709197 3.278124 3.170770 18 C 4.170416 4.187278 3.371060 3.984285 3.405131 19 H 4.556610 4.882746 4.288068 5.007312 4.285495 20 C 5.567098 5.316787 4.235076 4.520401 4.246294 21 H 5.612123 5.093094 3.837282 3.888939 3.856468 22 C 6.595060 6.520513 5.404891 5.745275 5.159977 23 H 6.433878 6.416334 5.263336 5.654503 4.804054 24 H 6.859914 6.990091 6.027899 6.495762 5.804446 25 H 7.562157 7.354923 6.154082 6.338879 5.937645 26 H 6.086085 5.790265 4.823807 5.026573 5.037575 27 H 3.871183 3.980015 3.081766 3.801698 2.768016 28 Cl 2.967893 2.316339 3.062444 3.293079 3.202655 6 7 8 9 10 6 C 0.000000 7 C 1.530320 0.000000 8 H 2.176707 1.093583 0.000000 9 H 2.163910 1.095794 1.773515 0.000000 10 H 2.188038 1.095403 1.774720 1.766728 0.000000 11 H 1.095038 2.171136 2.583419 2.446931 3.085889 12 H 1.102064 2.155499 3.072806 2.522627 2.474714 13 H 2.804622 2.697317 2.715087 3.768009 2.311426 14 H 2.866578 3.407991 3.894700 4.336638 2.997749 15 H 3.504739 4.058355 4.091424 5.128998 3.893169 16 H 2.834464 4.212456 4.787426 4.898727 4.381806 17 O 3.745408 4.935882 5.698342 5.513305 4.854988 18 C 4.943698 6.143417 6.810830 6.807210 6.014285 19 H 5.614058 6.642555 7.339430 7.316338 6.335731 20 C 5.957107 7.287445 7.981505 7.840414 7.286051 21 H 5.716266 7.153880 7.788399 7.676887 7.316807 22 C 7.332955 8.641138 9.274491 9.264878 8.582610 23 H 7.416266 8.728832 9.249478 9.445399 8.694385 24 H 7.785371 8.985251 9.657174 9.618279 8.795942 25 H 8.091367 9.454570 10.105112 10.015898 9.461963 26 H 6.181033 7.458101 8.260699 7.883619 7.430810 27 H 5.035202 6.241992 6.750197 7.030664 6.152288 28 Cl 2.996497 3.400890 2.838686 4.257055 4.000626 11 12 13 14 15 11 H 0.000000 12 H 1.752966 0.000000 13 H 3.755050 3.295092 0.000000 14 H 3.855791 2.783480 1.790016 0.000000 15 H 4.273768 3.886158 1.780531 1.772367 0.000000 16 H 3.232790 2.521148 3.734962 2.482615 3.056195 17 O 4.284347 3.045537 4.420139 2.766173 3.861947 18 C 5.459013 4.363453 5.173593 3.472549 4.205057 19 H 6.263799 4.980872 5.459279 3.698316 4.564890 20 C 6.256423 5.321049 6.600678 4.947097 5.582515 21 H 5.833904 5.178942 6.672544 5.169699 5.628785 22 C 7.660124 6.761643 7.636249 5.991862 6.404717 23 H 7.740234 6.992708 7.488054 5.964782 6.071516 24 H 8.233429 7.154039 7.842675 6.137529 6.675733 25 H 8.313231 7.494846 8.616762 6.984108 7.395517 26 H 6.467924 5.390055 7.058673 5.359502 6.264699 27 H 5.538676 4.686346 4.921255 3.390103 3.631540 28 Cl 3.044629 4.010258 3.041176 3.998474 3.083477 16 17 18 19 20 16 H 0.000000 17 O 1.485717 0.000000 18 C 2.298612 1.372543 0.000000 19 H 3.213999 2.074582 1.120422 0.000000 20 C 3.248108 2.448250 1.546811 2.153559 0.000000 21 H 3.051272 2.714202 2.161896 3.062006 1.100427 22 C 4.537110 3.804419 2.583197 2.736101 1.531869 23 H 4.585683 4.140724 2.850674 3.080231 2.183670 24 H 5.067889 4.111394 2.853089 2.549640 2.182855 25 H 5.324294 4.632136 3.540165 3.755485 2.194291 26 H 3.729151 2.664459 2.158720 2.523370 1.099804 27 H 2.332759 2.087864 1.122261 1.765794 2.150293 28 Cl 4.158854 5.518507 6.229365 6.956121 7.257839 21 22 23 24 25 21 H 0.000000 22 C 2.169627 0.000000 23 H 2.538986 1.098182 0.000000 24 H 3.088820 1.098150 1.768351 0.000000 25 H 2.523405 1.096967 1.769807 1.770094 0.000000 26 H 1.757698 2.170020 3.089565 2.534448 2.528172 27 H 2.483148 2.774210 2.585569 3.152058 3.779009 28 Cl 6.860802 8.312212 7.990662 8.878568 9.102382 26 27 28 26 H 0.000000 27 H 3.059133 0.000000 28 Cl 7.866640 5.752110 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 1.219850 0.081512 1.516921 2 6 0 1.330756 -0.046386 0.019501 3 6 0 0.206310 -0.691159 -0.625414 4 1 0 0.316990 -0.808925 -1.707686 5 1 0 -0.092472 -1.633693 -0.158314 6 6 0 1.903618 1.149925 -0.720886 7 6 0 3.096068 1.874945 -0.092960 8 1 0 3.926428 1.185219 0.082263 9 1 0 3.445360 2.667714 -0.763987 10 1 0 2.830876 2.344371 0.860571 11 1 0 2.134768 0.851069 -1.748681 12 1 0 1.058132 1.852948 -0.794751 13 1 0 2.134924 0.448419 1.984718 14 1 0 0.403080 0.796968 1.695946 15 1 0 0.937722 -0.869502 1.975807 16 1 0 -0.709610 0.097013 -0.410084 17 8 0 -1.769814 1.052232 0.003290 18 6 0 -2.815290 0.306395 0.487629 19 1 0 -3.282814 0.769755 1.394307 20 6 0 -3.955306 0.088996 -0.534977 21 1 0 -3.542971 -0.444779 -1.404462 22 6 0 -5.159361 -0.675234 0.024333 23 1 0 -4.865862 -1.671079 0.382321 24 1 0 -5.606219 -0.142360 0.874213 25 1 0 -5.945686 -0.814404 -0.727771 26 1 0 -4.274170 1.073947 -0.906144 27 1 0 -2.506827 -0.714872 0.835957 28 17 0 3.108058 -1.525860 -0.113849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8802577 0.3494593 0.3214162 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 619.2830358484 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= 4.04D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523058/Gau-19170.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999966 0.006697 0.001358 0.004685 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= 12730800. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 256 235. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-14 for 1393 1338. Error on total polarization charges = 0.01132 SCF Done: E(RB3LYP) = -851.192033226 A.U. after 10 cycles NFock= 10 Conv=0.67D-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 0.000210469 -0.000846523 -0.000003691 2 6 0.000249559 0.000629782 -0.000334971 3 6 -0.000745960 -0.000138039 0.000361454 4 1 0.000092334 -0.000020579 -0.000012870 5 1 -0.000027001 -0.000054908 -0.000199673 6 6 -0.000190885 -0.000217475 0.000111606 7 6 -0.000221660 0.000236967 0.000249809 8 1 -0.000035295 -0.000126060 0.000217758 9 1 0.000075624 0.000234512 -0.000179821 10 1 -0.000213263 -0.000087950 0.000146412 11 1 0.000044190 -0.000381263 -0.000037227 12 1 0.000195908 0.000136955 0.000009845 13 1 0.000449468 0.000267851 -0.000185430 14 1 -0.000095751 0.000011773 -0.000104642 15 1 0.000103728 0.000106340 -0.000133646 16 1 0.000037936 0.000208531 -0.000118124 17 8 0.000036125 -0.000284079 0.000297142 18 6 0.000350200 0.000144110 0.000318180 19 1 -0.000045483 -0.000015908 0.000012865 20 6 -0.000031038 -0.000080650 -0.000092714 21 1 -0.000097325 -0.000046317 -0.000066100 22 6 0.000048136 -0.000096125 0.000020344 23 1 0.000015249 -0.000010365 0.000004362 24 1 0.000008291 -0.000028441 0.000012451 25 1 -0.000003691 -0.000014093 0.000016237 26 1 -0.000251903 0.000193037 -0.000177042 27 1 0.000135302 0.000237147 -0.000109639 28 17 -0.000093263 0.000041771 -0.000022875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846523 RMS 0.000215835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001562967 RMS 0.000300901 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02424 0.00126 0.00164 0.00198 0.00288 Eigenvalues --- 0.00325 0.00341 0.00576 0.00729 0.01564 Eigenvalues --- 0.02605 0.03001 0.03348 0.03757 0.03966 Eigenvalues --- 0.04209 0.04355 0.04419 0.04664 0.04690 Eigenvalues --- 0.04708 0.04741 0.04891 0.04996 0.05059 Eigenvalues --- 0.05237 0.05422 0.06354 0.06671 0.06876 Eigenvalues --- 0.07154 0.07835 0.08198 0.10303 0.10916 Eigenvalues --- 0.10971 0.11045 0.11594 0.12299 0.13133 Eigenvalues --- 0.13296 0.14003 0.14422 0.14828 0.15216 Eigenvalues --- 0.15975 0.16321 0.17548 0.17563 0.17924 Eigenvalues --- 0.20237 0.23449 0.23699 0.25628 0.26405 Eigenvalues --- 0.26548 0.27096 0.29791 0.29964 0.32168 Eigenvalues --- 0.32756 0.33078 0.33112 0.33272 0.33383 Eigenvalues --- 0.33575 0.33873 0.34031 0.34300 0.34495 Eigenvalues --- 0.34596 0.34899 0.34940 0.35452 0.37396 Eigenvalues --- 0.42236 0.44714 0.83349 Eigenvectors required to have negative eigenvalues: R17 R7 R10 A50 D11 1 0.64062 -0.57104 -0.28206 -0.14902 -0.12981 R5 D13 D19 D20 D21 1 0.11968 0.11047 0.09323 0.08453 0.08403 RFO step: Lambda0=1.469960932D-07 Lambda=-1.40590272D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07180643 RMS(Int)= 0.00150575 Iteration 2 RMS(Cart)= 0.00268689 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84774 0.00043 0.00000 -0.00037 -0.00037 2.84737 R2 2.06215 -0.00038 0.00000 -0.00031 -0.00031 2.06185 R3 2.07959 0.00000 0.00000 0.00008 0.00008 2.07968 R4 2.06543 0.00005 0.00000 -0.00010 -0.00010 2.06533 R5 2.73588 -0.00034 0.00000 -0.00089 -0.00089 2.73499 R6 2.87058 0.00038 0.00000 -0.00081 -0.00081 2.86977 R7 4.37725 -0.00001 0.00000 0.00466 0.00466 4.38191 R8 2.06787 -0.00001 0.00000 -0.00021 -0.00021 2.06767 R9 2.06649 0.00007 0.00000 0.00043 0.00043 2.06691 R10 2.31944 0.00025 0.00000 0.00262 0.00262 2.32205 R11 2.89189 0.00013 0.00000 -0.00115 -0.00115 2.89073 R12 2.06932 0.00003 0.00000 0.00015 0.00015 2.06947 R13 2.08260 0.00019 0.00000 0.00030 0.00030 2.08290 R14 2.06657 0.00013 0.00000 0.00003 0.00003 2.06660 R15 2.07075 -0.00001 0.00000 0.00005 0.00005 2.07080 R16 2.07001 -0.00018 0.00000 0.00079 0.00079 2.07080 R17 2.80760 -0.00001 0.00000 -0.00211 -0.00211 2.80549 R18 2.59373 0.00016 0.00000 0.00048 0.00048 2.59422 R19 2.11729 -0.00002 0.00000 0.00064 0.00064 2.11793 R20 2.92305 -0.00049 0.00000 -0.00201 -0.00201 2.92104 R21 2.12077 -0.00017 0.00000 -0.00083 -0.00083 2.11993 R22 2.07951 -0.00004 0.00000 0.00002 0.00002 2.07952 R23 2.89481 0.00008 0.00000 0.00009 0.00009 2.89490 R24 2.07833 0.00022 0.00000 0.00081 0.00081 2.07914 R25 2.07526 0.00002 0.00000 0.00001 0.00001 2.07527 R26 2.07520 -0.00001 0.00000 -0.00002 -0.00002 2.07518 R27 2.07297 -0.00001 0.00000 -0.00003 -0.00003 2.07294 A1 1.97446 0.00050 0.00000 0.00158 0.00158 1.97604 A2 1.84570 -0.00000 0.00000 -0.00274 -0.00274 1.84295 A3 1.94157 0.00007 0.00000 0.00218 0.00218 1.94375 A4 1.91139 -0.00029 0.00000 -0.00290 -0.00290 1.90849 A5 1.90607 -0.00019 0.00000 0.00176 0.00175 1.90782 A6 1.88158 -0.00010 0.00000 -0.00022 -0.00022 1.88137 A7 2.00785 -0.00047 0.00000 0.00082 0.00082 2.00867 A8 2.03223 0.00147 0.00000 0.00233 0.00233 2.03456 A9 1.73948 -0.00017 0.00000 -0.00121 -0.00121 1.73826 A10 2.01144 -0.00096 0.00000 -0.00276 -0.00276 2.00868 A11 1.86068 0.00034 0.00000 0.00011 0.00011 1.86078 A12 1.75747 -0.00013 0.00000 0.00071 0.00071 1.75818 A13 1.99319 0.00017 0.00000 0.00082 0.00079 1.99398 A14 1.98864 -0.00005 0.00000 0.00006 0.00009 1.98873 A15 1.78794 -0.00025 0.00000 -0.00596 -0.00596 1.78199 A16 1.93621 -0.00003 0.00000 0.00113 0.00113 1.93734 A17 1.89452 0.00003 0.00000 -0.00034 -0.00034 1.89418 A18 1.84902 0.00011 0.00000 0.00398 0.00398 1.85301 A19 2.05667 0.00156 0.00000 0.00133 0.00133 2.05800 A20 1.89879 -0.00058 0.00000 -0.00165 -0.00165 1.89714 A21 1.81907 -0.00063 0.00000 -0.00403 -0.00403 1.81504 A22 1.92831 -0.00058 0.00000 0.00054 0.00054 1.92885 A23 1.89978 -0.00016 0.00000 0.00206 0.00206 1.90184 A24 1.84745 0.00029 0.00000 0.00166 0.00166 1.84910 A25 1.93756 -0.00018 0.00000 -0.00018 -0.00018 1.93738 A26 1.91757 -0.00007 0.00000 -0.00030 -0.00030 1.91728 A27 1.95149 0.00034 0.00000 -0.00035 -0.00035 1.95114 A28 1.88849 0.00010 0.00000 0.00100 0.00100 1.88949 A29 1.89086 0.00000 0.00000 0.00082 0.00082 1.89168 A30 1.87569 -0.00020 0.00000 -0.00095 -0.00096 1.87473 A31 1.86750 0.00108 0.00000 0.02053 0.02053 1.88802 A32 1.95916 0.00006 0.00000 0.00208 0.00208 1.96124 A33 1.98720 -0.00019 0.00000 -0.00295 -0.00295 1.98425 A34 1.97650 0.00015 0.00000 0.00093 0.00093 1.97743 A35 1.86040 -0.00005 0.00000 -0.00083 -0.00083 1.85958 A36 1.81302 -0.00008 0.00000 -0.00150 -0.00150 1.81152 A37 1.85445 0.00011 0.00000 0.00232 0.00232 1.85677 A38 1.89060 -0.00004 0.00000 -0.00176 -0.00176 1.88884 A39 1.99109 0.00007 0.00000 0.00037 0.00037 1.99146 A40 1.88696 -0.00025 0.00000 -0.00249 -0.00249 1.88447 A41 1.91880 -0.00003 0.00000 0.00098 0.00098 1.91978 A42 1.85083 0.00007 0.00000 0.00177 0.00177 1.85260 A43 1.91997 0.00017 0.00000 0.00116 0.00116 1.92113 A44 1.94051 0.00000 0.00000 -0.00034 -0.00034 1.94018 A45 1.93942 0.00002 0.00000 0.00024 0.00024 1.93965 A46 1.95669 -0.00000 0.00000 0.00011 0.00011 1.95679 A47 1.87182 -0.00002 0.00000 -0.00014 -0.00014 1.87167 A48 1.87552 -0.00001 0.00000 0.00009 0.00009 1.87561 A49 1.87600 0.00000 0.00000 0.00004 0.00004 1.87604 A50 3.03893 -0.00048 0.00000 -0.00649 -0.00648 3.03245 A51 3.17724 -0.00054 0.00000 -0.02020 -0.02021 3.15703 D1 3.00774 0.00021 0.00000 0.01825 0.01825 3.02600 D2 -0.84431 -0.00013 0.00000 0.01761 0.01762 -0.82670 D3 1.02587 0.00010 0.00000 0.01851 0.01852 1.04439 D4 -1.18350 0.00014 0.00000 0.01380 0.01380 -1.16969 D5 1.24763 -0.00021 0.00000 0.01316 0.01317 1.26080 D6 3.11781 0.00003 0.00000 0.01407 0.01407 3.13188 D7 0.85468 0.00004 0.00000 0.01308 0.01307 0.86775 D8 -2.99738 -0.00030 0.00000 0.01244 0.01244 -2.98494 D9 -1.12719 -0.00007 0.00000 0.01334 0.01334 -1.11386 D10 -3.10539 0.00029 0.00000 0.00301 0.00301 -3.10239 D11 -0.85536 0.00037 0.00000 0.00546 0.00546 -0.84990 D12 1.13317 0.00033 0.00000 0.00671 0.00671 1.13988 D13 0.73808 -0.00037 0.00000 0.00156 0.00156 0.73963 D14 2.98811 -0.00029 0.00000 0.00401 0.00401 2.99211 D15 -1.30655 -0.00033 0.00000 0.00526 0.00526 -1.30129 D16 -1.19541 0.00006 0.00000 0.00201 0.00200 -1.19340 D17 1.05462 0.00014 0.00000 0.00446 0.00445 1.05908 D18 3.04315 0.00010 0.00000 0.00570 0.00571 3.04886 D19 0.71379 0.00030 0.00000 0.00655 0.00655 0.72034 D20 2.92525 0.00025 0.00000 0.00689 0.00689 2.93214 D21 -1.39312 0.00004 0.00000 0.00618 0.00618 -1.38693 D22 -3.13972 0.00016 0.00000 0.00736 0.00736 -3.13236 D23 -0.92825 0.00010 0.00000 0.00770 0.00770 -0.92055 D24 1.03656 -0.00010 0.00000 0.00699 0.00699 1.04356 D25 -1.14572 0.00007 0.00000 0.00676 0.00676 -1.13897 D26 1.06574 0.00002 0.00000 0.00710 0.00710 1.07284 D27 3.03056 -0.00019 0.00000 0.00639 0.00639 3.03695 D28 -2.29651 -0.00009 0.00000 -0.03289 -0.03283 -2.32934 D29 1.86809 -0.00000 0.00000 -0.02457 -0.02459 1.84350 D30 -0.23182 -0.00026 0.00000 -0.03353 -0.03356 -0.26538 D31 0.98566 0.00012 0.00000 0.00088 0.00088 0.98654 D32 3.07388 0.00008 0.00000 0.00182 0.00182 3.07569 D33 -1.12822 0.00000 0.00000 0.00020 0.00020 -1.12801 D34 -1.21146 0.00015 0.00000 0.00158 0.00158 -1.20987 D35 0.87675 0.00011 0.00000 0.00252 0.00252 0.87928 D36 2.95785 0.00003 0.00000 0.00091 0.00091 2.95875 D37 3.05020 0.00021 0.00000 -0.00192 -0.00192 3.04828 D38 -1.14477 0.00017 0.00000 -0.00098 -0.00098 -1.14575 D39 0.93632 0.00009 0.00000 -0.00260 -0.00260 0.93372 D40 2.44360 -0.00018 0.00000 -0.07535 -0.07535 2.36825 D41 -1.72389 -0.00034 0.00000 -0.07705 -0.07705 -1.80095 D42 0.39729 -0.00022 0.00000 -0.07550 -0.07551 0.32179 D43 1.05553 -0.00000 0.00000 -0.01496 -0.01496 1.04057 D44 -3.08466 -0.00003 0.00000 -0.01475 -0.01475 -3.09941 D45 -0.94284 0.00006 0.00000 -0.01486 -0.01486 -0.95770 D46 -3.05784 -0.00009 0.00000 -0.01486 -0.01486 -3.07270 D47 -0.91484 -0.00012 0.00000 -0.01465 -0.01465 -0.92949 D48 1.22697 -0.00003 0.00000 -0.01476 -0.01476 1.21221 D49 -1.13206 -0.00015 0.00000 -0.01591 -0.01591 -1.14797 D50 1.01094 -0.00017 0.00000 -0.01570 -0.01570 0.99523 D51 -3.13043 -0.00008 0.00000 -0.01581 -0.01581 3.13694 D52 -1.03790 -0.00004 0.00000 -0.00160 -0.00160 -1.03950 D53 1.04565 -0.00005 0.00000 -0.00184 -0.00184 1.04380 D54 -3.13779 -0.00003 0.00000 -0.00155 -0.00155 -3.13935 D55 1.08965 -0.00007 0.00000 -0.00289 -0.00289 1.08676 D56 -3.10999 -0.00008 0.00000 -0.00314 -0.00314 -3.11313 D57 -1.01025 -0.00006 0.00000 -0.00284 -0.00284 -1.01309 D58 3.12159 0.00010 0.00000 0.00052 0.00052 3.12211 D59 -1.07805 0.00009 0.00000 0.00027 0.00027 -1.07778 D60 1.02169 0.00010 0.00000 0.00057 0.00057 1.02226 Item Value Threshold Converged? Maximum Force 0.001563 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.279565 0.001800 NO RMS Displacement 0.072135 0.001200 NO Predicted change in Energy=-7.204705D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085742 -0.046776 0.007109 2 6 0 0.010861 0.016199 1.510690 3 6 0 1.286391 0.134723 2.184221 4 1 0 1.219056 0.140332 3.276295 5 1 0 2.037722 -0.582461 1.841487 6 6 0 -1.109184 0.855134 2.100508 7 6 0 -2.489071 0.769474 1.445843 8 1 0 -2.848648 -0.263065 1.422948 9 1 0 -3.208144 1.370960 2.013264 10 1 0 -2.477156 1.154143 0.419824 11 1 0 -1.179244 0.643322 3.172661 12 1 0 -0.738014 1.889846 2.019880 13 1 0 -0.877358 -0.250588 -0.463378 14 1 0 0.445717 0.942757 -0.312864 15 1 0 0.814593 -0.790613 -0.324513 16 1 0 1.672959 1.239840 1.811162 17 8 0 2.074434 2.538962 1.215224 18 6 0 3.381622 2.437690 0.808308 19 1 0 3.546825 2.877077 -0.209410 20 6 0 4.383139 3.135272 1.756825 21 1 0 4.293850 2.673339 2.751613 22 6 0 5.838363 3.078410 1.281581 23 1 0 6.180601 2.040299 1.175693 24 1 0 5.954053 3.560759 0.301857 25 1 0 6.520419 3.580416 1.978787 26 1 0 4.065387 4.181875 1.875847 27 1 0 3.732363 1.377425 0.702017 28 17 0 -0.774005 -2.121371 1.948462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506761 0.000000 3 C 2.492853 1.447297 0.000000 4 H 3.465110 2.143013 1.094162 0.000000 5 H 2.731690 2.139155 1.093763 1.803141 0.000000 6 C 2.573637 1.518617 2.502953 2.704462 3.469407 7 C 3.060374 2.611760 3.899003 4.182892 4.740899 8 H 3.265277 2.874453 4.223307 4.488189 4.914652 9 H 4.109054 3.528449 4.664585 4.765480 5.600400 10 H 2.860243 2.945358 4.279790 4.780086 5.041929 11 H 3.478095 2.138173 2.704633 2.452668 3.690994 12 H 2.912100 2.081020 2.684340 2.910241 3.721403 13 H 1.091082 2.181067 3.440938 4.304988 3.730983 14 H 1.100517 2.091162 2.755919 3.758192 3.082532 15 H 1.092927 2.159838 2.715251 3.741132 2.496183 16 H 2.725664 2.085701 1.228777 1.887210 1.858697 17 O 3.478574 3.272608 2.709305 3.276143 3.183840 18 C 4.204440 4.209393 3.403938 4.005685 3.463357 19 H 4.535955 4.862757 4.284803 5.005839 4.295576 20 C 5.626237 5.376431 4.333106 4.614096 4.396554 21 H 5.713098 5.190787 3.976345 4.018181 4.064318 22 C 6.669611 6.587063 5.495499 5.826593 5.306632 23 H 6.547425 6.501915 5.348051 5.713085 4.948293 24 H 6.894799 7.024721 6.088357 6.554907 5.905454 25 H 7.645201 7.436202 6.269774 6.451524 6.119067 26 H 6.100102 5.824549 4.919081 5.137794 5.177983 27 H 3.976064 4.044313 3.118336 3.804474 2.830434 28 Cl 2.968495 2.318807 3.064437 3.294045 3.207101 6 7 8 9 10 6 C 0.000000 7 C 1.529710 0.000000 8 H 2.176050 1.093599 0.000000 9 H 2.163175 1.095818 1.774190 0.000000 10 H 2.187568 1.095823 1.775596 1.766467 0.000000 11 H 1.095119 2.171051 2.582624 2.447467 3.086037 12 H 1.102224 2.156607 3.073457 2.524051 2.475087 13 H 2.801763 2.698755 2.728437 3.767724 2.304923 14 H 2.872239 3.425793 3.914063 4.352578 3.020712 15 H 3.505727 4.059832 4.092831 5.130304 3.895090 16 H 2.823480 4.204426 4.780625 4.887045 4.377970 17 O 3.708696 4.899985 5.668443 5.468704 4.823625 18 C 4.933721 6.136322 6.818221 6.783425 6.010299 19 H 5.576951 6.604082 7.309388 7.268994 6.297045 20 C 5.956740 7.274681 7.997432 7.797829 7.264715 21 H 5.737820 7.165037 7.836013 7.649919 7.320636 22 C 7.340436 8.643167 9.308577 9.235260 8.578653 23 H 7.443175 8.766482 9.321693 9.449766 8.735752 24 H 7.774629 8.965842 9.662610 9.574444 8.768751 25 H 8.102643 9.452849 10.142028 9.976364 9.448467 26 H 6.155799 7.402048 8.232041 7.798999 7.354729 27 H 5.066472 6.295167 6.820606 7.063289 6.219937 28 Cl 2.999173 3.398685 2.834362 4.257418 3.995803 11 12 13 14 15 11 H 0.000000 12 H 1.754255 0.000000 13 H 3.756460 3.281379 0.000000 14 H 3.857337 2.782066 1.788086 0.000000 15 H 4.273381 3.884794 1.781462 1.772224 0.000000 16 H 3.216299 2.505766 3.728140 2.471006 3.069306 17 O 4.243987 2.996445 4.394584 2.745113 3.878667 18 C 5.441638 4.328908 5.194511 3.480143 4.277250 19 H 6.226057 4.929929 5.424037 3.656387 4.574963 20 C 6.257356 5.276977 6.638236 4.959237 5.699040 21 H 5.852607 5.144798 6.754769 5.214793 5.793681 22 C 7.665027 6.723578 7.695974 6.015306 6.541188 23 H 7.752854 6.971551 7.599309 6.025720 6.249698 24 H 8.224164 7.108256 7.860033 6.129730 6.763197 25 H 8.326864 7.452823 8.681467 7.007919 7.547685 26 H 6.458269 5.324172 7.039136 5.327697 6.335210 27 H 5.546790 4.688668 5.025744 3.467127 3.777239 28 Cl 3.050641 4.012014 3.054093 3.998774 3.075870 16 17 18 19 20 16 H 0.000000 17 O 1.484602 0.000000 18 C 2.315187 1.372800 0.000000 19 H 3.205406 2.076497 1.120759 0.000000 20 C 3.307671 2.445207 1.545749 2.152246 0.000000 21 H 3.131842 2.702657 2.159658 3.060590 1.100435 22 C 4.583817 3.802969 2.582650 2.741302 1.531916 23 H 4.622055 4.136525 2.850820 3.091195 2.183472 24 H 5.098277 4.114578 2.852223 2.554127 2.183058 25 H 5.385561 4.629735 3.539476 3.758345 2.194399 26 H 3.792554 2.664485 2.156236 2.513901 1.100232 27 H 2.343134 2.088368 1.121820 1.764675 2.150850 28 Cl 4.159835 5.510893 6.273295 6.950573 7.366488 21 22 23 24 25 21 H 0.000000 22 C 2.170391 0.000000 23 H 2.538522 1.098187 0.000000 24 H 3.089513 1.098137 1.768252 0.000000 25 H 2.525403 1.096954 1.769858 1.770100 0.000000 26 H 1.759216 2.171227 3.090419 2.535800 2.529729 27 H 2.489077 2.768480 2.580240 3.140538 3.775787 28 Cl 7.022638 8.438357 8.141450 8.959055 9.258505 26 27 28 26 H 0.000000 27 H 3.058385 0.000000 28 Cl 7.947068 5.839739 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 1.241142 0.044118 1.524437 2 6 0 1.345399 -0.061416 0.024996 3 6 0 0.242048 -0.739980 -0.620632 4 1 0 0.350260 -0.843014 -1.704543 5 1 0 -0.021337 -1.696556 -0.160297 6 6 0 1.865855 1.162772 -0.707592 7 6 0 3.040272 1.922488 -0.088245 8 1 0 3.897281 1.260960 0.066270 9 1 0 3.350000 2.735818 -0.754113 10 1 0 2.771985 2.371238 0.874808 11 1 0 2.092357 0.883046 -1.741872 12 1 0 0.992749 1.833504 -0.759578 13 1 0 2.137654 0.456393 1.990005 14 1 0 0.389806 0.714890 1.715307 15 1 0 1.011569 -0.923956 1.976786 16 1 0 -0.696512 0.019555 -0.392367 17 8 0 -1.763145 0.961760 0.030226 18 6 0 -2.828857 0.225846 0.485494 19 1 0 -3.255149 0.636286 1.437291 20 6 0 -3.999499 0.140374 -0.520304 21 1 0 -3.626095 -0.326753 -1.444057 22 6 0 -5.217079 -0.629481 0.000837 23 1 0 -4.951728 -1.663402 0.258928 24 1 0 -5.622930 -0.161610 0.907637 25 1 0 -6.026248 -0.672050 -0.738582 26 1 0 -4.289366 1.166410 -0.791849 27 1 0 -2.558759 -0.831031 0.747290 28 17 0 3.177879 -1.473066 -0.136636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9194749 0.3437839 0.3176407 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 618.3668746199 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= 4.04D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523058/Gau-19170.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999943 -0.010030 -0.000661 -0.003505 Ang= -1.22 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= 13004172. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2080. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1230 461. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2060. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1766 113. Error on total polarization charges = 0.01139 SCF Done: E(RB3LYP) = -851.192104058 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 0.000272874 -0.000160973 -0.000117228 2 6 0.000040318 0.000171163 -0.000338682 3 6 0.000160151 0.000129833 0.000001956 4 1 0.000041784 -0.000113087 -0.000004789 5 1 -0.000024528 0.000052791 -0.000115697 6 6 0.000133915 -0.000168086 0.000025739 7 6 -0.000316808 0.000545374 -0.000102065 8 1 -0.000080485 -0.000044087 0.000165104 9 1 0.000039817 0.000151840 -0.000157715 10 1 -0.000248516 -0.000259905 0.000346452 11 1 -0.000015281 -0.000204816 -0.000073493 12 1 -0.000125310 0.000113421 0.000162484 13 1 0.000323460 -0.000119090 -0.000107550 14 1 -0.000001918 0.000056255 -0.000040901 15 1 -0.000006648 0.000004515 0.000047710 16 1 0.000005772 0.000002368 -0.000017823 17 8 -0.000085499 -0.000161444 -0.000092018 18 6 -0.000027119 -0.000042333 0.000007207 19 1 -0.000053895 0.000037104 0.000008727 20 6 -0.000021587 0.000020728 0.000033606 21 1 -0.000014247 0.000082827 0.000048197 22 6 -0.000008521 -0.000032313 0.000033171 23 1 0.000005135 -0.000000799 0.000030246 24 1 0.000003366 -0.000003700 0.000012538 25 1 -0.000000246 0.000005331 0.000011282 26 1 0.000080699 -0.000069054 0.000119230 27 1 0.000010264 -0.000039189 0.000060803 28 17 -0.000086948 0.000045325 0.000053509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545374 RMS 0.000132317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001434189 RMS 0.000233748 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02427 0.00097 0.00192 0.00243 0.00265 Eigenvalues --- 0.00339 0.00380 0.00557 0.00742 0.01564 Eigenvalues --- 0.02615 0.03004 0.03350 0.03773 0.03969 Eigenvalues --- 0.04214 0.04358 0.04433 0.04664 0.04690 Eigenvalues --- 0.04708 0.04740 0.04892 0.05000 0.05066 Eigenvalues --- 0.05236 0.05426 0.06370 0.06670 0.06884 Eigenvalues --- 0.07192 0.07830 0.08198 0.10304 0.10916 Eigenvalues --- 0.10971 0.11048 0.11598 0.12299 0.13138 Eigenvalues --- 0.13297 0.14008 0.14422 0.14830 0.15214 Eigenvalues --- 0.15975 0.16321 0.17547 0.17563 0.17924 Eigenvalues --- 0.20248 0.23442 0.23699 0.25638 0.26406 Eigenvalues --- 0.26544 0.27100 0.29792 0.29965 0.32169 Eigenvalues --- 0.32756 0.33078 0.33112 0.33272 0.33383 Eigenvalues --- 0.33575 0.33873 0.34031 0.34300 0.34495 Eigenvalues --- 0.34597 0.34899 0.34940 0.35452 0.37398 Eigenvalues --- 0.42236 0.44714 0.83244 Eigenvectors required to have negative eigenvalues: R17 R7 R10 A50 D11 1 0.64189 -0.57128 -0.28264 -0.14836 -0.13051 R5 D13 D19 D20 D21 1 0.11977 0.10972 0.08806 0.07886 0.07866 RFO step: Lambda0=5.304417925D-07 Lambda=-6.11632273D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07431696 RMS(Int)= 0.00149924 Iteration 2 RMS(Cart)= 0.00260388 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84737 0.00021 0.00000 0.00036 0.00036 2.84772 R2 2.06185 -0.00022 0.00000 -0.00010 -0.00010 2.06175 R3 2.07968 0.00005 0.00000 0.00025 0.00025 2.07993 R4 2.06533 -0.00002 0.00000 -0.00022 -0.00022 2.06512 R5 2.73499 0.00004 0.00000 0.00079 0.00079 2.73578 R6 2.86977 0.00068 0.00000 0.00040 0.00040 2.87017 R7 4.38191 0.00000 0.00000 -0.00339 -0.00339 4.37852 R8 2.06767 -0.00000 0.00000 -0.00014 -0.00014 2.06753 R9 2.06691 -0.00002 0.00000 0.00011 0.00011 2.06702 R10 2.32205 -0.00021 0.00000 -0.00053 -0.00053 2.32152 R11 2.89073 0.00039 0.00000 -0.00053 -0.00053 2.89020 R12 2.06947 -0.00002 0.00000 0.00003 0.00003 2.06951 R13 2.08290 0.00005 0.00000 -0.00000 -0.00000 2.08290 R14 2.06660 0.00007 0.00000 0.00007 0.00007 2.06667 R15 2.07080 -0.00002 0.00000 -0.00002 -0.00002 2.07078 R16 2.07080 -0.00043 0.00000 -0.00015 -0.00015 2.07066 R17 2.80549 -0.00022 0.00000 -0.00566 -0.00566 2.79983 R18 2.59422 -0.00011 0.00000 -0.00006 -0.00006 2.59416 R19 2.11793 0.00001 0.00000 0.00012 0.00012 2.11805 R20 2.92104 0.00013 0.00000 0.00072 0.00072 2.92176 R21 2.11993 0.00004 0.00000 0.00019 0.00019 2.12012 R22 2.07952 -0.00001 0.00000 -0.00009 -0.00009 2.07943 R23 2.89490 -0.00001 0.00000 -0.00001 -0.00001 2.89489 R24 2.07914 -0.00007 0.00000 -0.00029 -0.00029 2.07884 R25 2.07527 -0.00000 0.00000 -0.00005 -0.00005 2.07522 R26 2.07518 0.00001 0.00000 0.00005 0.00005 2.07523 R27 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07295 A1 1.97604 0.00034 0.00000 0.00057 0.00057 1.97661 A2 1.84295 0.00002 0.00000 0.00014 0.00014 1.84310 A3 1.94375 -0.00019 0.00000 -0.00108 -0.00108 1.94268 A4 1.90849 -0.00007 0.00000 0.00023 0.00023 1.90872 A5 1.90782 -0.00013 0.00000 -0.00076 -0.00076 1.90706 A6 1.88137 0.00003 0.00000 0.00100 0.00100 1.88236 A7 2.00867 -0.00059 0.00000 -0.00204 -0.00204 2.00663 A8 2.03456 0.00117 0.00000 0.00214 0.00213 2.03669 A9 1.73826 -0.00004 0.00000 0.00154 0.00154 1.73981 A10 2.00868 -0.00054 0.00000 -0.00086 -0.00086 2.00782 A11 1.86078 0.00022 0.00000 0.00019 0.00019 1.86097 A12 1.75818 -0.00017 0.00000 -0.00047 -0.00047 1.75771 A13 1.99398 -0.00004 0.00000 0.00036 0.00035 1.99434 A14 1.98873 0.00003 0.00000 -0.00046 -0.00045 1.98828 A15 1.78199 -0.00003 0.00000 -0.00601 -0.00601 1.77598 A16 1.93734 0.00001 0.00000 0.00024 0.00024 1.93758 A17 1.89418 0.00001 0.00000 0.00131 0.00130 1.89548 A18 1.85301 0.00002 0.00000 0.00459 0.00458 1.85759 A19 2.05800 0.00143 0.00000 0.00097 0.00097 2.05897 A20 1.89714 -0.00050 0.00000 -0.00070 -0.00070 1.89644 A21 1.81504 -0.00035 0.00000 0.00000 0.00000 1.81504 A22 1.92885 -0.00054 0.00000 -0.00058 -0.00058 1.92827 A23 1.90184 -0.00034 0.00000 -0.00018 -0.00018 1.90166 A24 1.84910 0.00021 0.00000 0.00051 0.00051 1.84961 A25 1.93738 -0.00011 0.00000 0.00038 0.00038 1.93776 A26 1.91728 -0.00004 0.00000 -0.00049 -0.00049 1.91678 A27 1.95114 0.00041 0.00000 0.00040 0.00040 1.95154 A28 1.88949 0.00002 0.00000 0.00025 0.00025 1.88974 A29 1.89168 -0.00010 0.00000 0.00007 0.00007 1.89175 A30 1.87473 -0.00019 0.00000 -0.00064 -0.00064 1.87409 A31 1.88802 -0.00022 0.00000 -0.00288 -0.00288 1.88514 A32 1.96124 -0.00001 0.00000 0.00089 0.00089 1.96213 A33 1.98425 -0.00004 0.00000 -0.00004 -0.00004 1.98421 A34 1.97743 0.00000 0.00000 -0.00078 -0.00078 1.97665 A35 1.85958 0.00005 0.00000 -0.00009 -0.00009 1.85949 A36 1.81152 0.00003 0.00000 0.00065 0.00065 1.81218 A37 1.85677 -0.00002 0.00000 -0.00062 -0.00062 1.85616 A38 1.88884 0.00005 0.00000 0.00091 0.00091 1.88975 A39 1.99146 -0.00008 0.00000 -0.00070 -0.00070 1.99076 A40 1.88447 0.00008 0.00000 0.00168 0.00168 1.88615 A41 1.91978 0.00002 0.00000 -0.00009 -0.00009 1.91969 A42 1.85260 -0.00006 0.00000 -0.00132 -0.00132 1.85128 A43 1.92113 -0.00001 0.00000 -0.00049 -0.00049 1.92064 A44 1.94018 0.00000 0.00000 0.00011 0.00011 1.94029 A45 1.93965 -0.00000 0.00000 -0.00016 -0.00016 1.93949 A46 1.95679 0.00000 0.00000 0.00000 0.00000 1.95680 A47 1.87167 0.00000 0.00000 0.00005 0.00005 1.87172 A48 1.87561 -0.00000 0.00000 0.00015 0.00015 1.87577 A49 1.87604 -0.00000 0.00000 -0.00015 -0.00015 1.87589 A50 3.03245 0.00004 0.00000 -0.00162 -0.00162 3.03083 A51 3.15703 -0.00003 0.00000 -0.00350 -0.00350 3.15353 D1 3.02600 -0.00004 0.00000 0.01988 0.01988 3.04587 D2 -0.82670 -0.00022 0.00000 0.01850 0.01850 -0.80820 D3 1.04439 -0.00005 0.00000 0.01955 0.01955 1.06394 D4 -1.16969 0.00007 0.00000 0.02057 0.02057 -1.14913 D5 1.26080 -0.00010 0.00000 0.01919 0.01919 1.27999 D6 3.13188 0.00007 0.00000 0.02024 0.02024 -3.13106 D7 0.86775 0.00002 0.00000 0.02129 0.02129 0.88904 D8 -2.98494 -0.00015 0.00000 0.01991 0.01991 -2.96503 D9 -1.11386 0.00002 0.00000 0.02096 0.02096 -1.09289 D10 -3.10239 0.00029 0.00000 0.01304 0.01304 -3.08935 D11 -0.84990 0.00030 0.00000 0.01329 0.01329 -0.83661 D12 1.13988 0.00032 0.00000 0.01500 0.01500 1.15488 D13 0.73963 -0.00024 0.00000 0.01314 0.01314 0.75277 D14 2.99211 -0.00024 0.00000 0.01340 0.01340 3.00551 D15 -1.30129 -0.00022 0.00000 0.01511 0.01511 -1.28618 D16 -1.19340 0.00010 0.00000 0.01402 0.01402 -1.17938 D17 1.05908 0.00010 0.00000 0.01428 0.01428 1.07336 D18 3.04886 0.00012 0.00000 0.01598 0.01599 3.06485 D19 0.72034 0.00028 0.00000 0.00104 0.00104 0.72138 D20 2.93214 0.00024 0.00000 0.00038 0.00038 2.93252 D21 -1.38693 0.00011 0.00000 0.00067 0.00067 -1.38626 D22 -3.13236 0.00008 0.00000 -0.00082 -0.00082 -3.13317 D23 -0.92055 0.00005 0.00000 -0.00147 -0.00148 -0.92203 D24 1.04356 -0.00009 0.00000 -0.00118 -0.00118 1.04237 D25 -1.13897 0.00001 0.00000 -0.00124 -0.00124 -1.14020 D26 1.07284 -0.00002 0.00000 -0.00189 -0.00189 1.07094 D27 3.03695 -0.00016 0.00000 -0.00160 -0.00160 3.03535 D28 -2.32934 -0.00019 0.00000 -0.08841 -0.08840 -2.41775 D29 1.84350 -0.00013 0.00000 -0.08513 -0.08513 1.75837 D30 -0.26538 -0.00015 0.00000 -0.08992 -0.08993 -0.35531 D31 0.98654 0.00008 0.00000 0.00655 0.00655 0.99309 D32 3.07569 0.00000 0.00000 0.00679 0.00679 3.08248 D33 -1.12801 -0.00000 0.00000 0.00592 0.00592 -1.12210 D34 -1.20987 0.00007 0.00000 0.00726 0.00726 -1.20262 D35 0.87928 -0.00001 0.00000 0.00749 0.00749 0.88677 D36 2.95875 -0.00001 0.00000 0.00663 0.00663 2.96538 D37 3.04828 0.00032 0.00000 0.00707 0.00707 3.05536 D38 -1.14575 0.00024 0.00000 0.00731 0.00731 -1.13844 D39 0.93372 0.00024 0.00000 0.00644 0.00644 0.94017 D40 2.36825 -0.00001 0.00000 -0.03712 -0.03712 2.33113 D41 -1.80095 0.00002 0.00000 -0.03659 -0.03659 -1.83753 D42 0.32179 -0.00004 0.00000 -0.03805 -0.03805 0.28374 D43 1.04057 -0.00003 0.00000 -0.00330 -0.00330 1.03727 D44 -3.09941 -0.00002 0.00000 -0.00322 -0.00322 -3.10262 D45 -0.95770 -0.00002 0.00000 -0.00308 -0.00308 -0.96078 D46 -3.07270 -0.00004 0.00000 -0.00226 -0.00226 -3.07496 D47 -0.92949 -0.00003 0.00000 -0.00217 -0.00217 -0.93167 D48 1.21221 -0.00003 0.00000 -0.00203 -0.00203 1.21018 D49 -1.14797 0.00001 0.00000 -0.00182 -0.00182 -1.14979 D50 0.99523 0.00002 0.00000 -0.00174 -0.00174 0.99350 D51 3.13694 0.00002 0.00000 -0.00160 -0.00160 3.13534 D52 -1.03950 -0.00000 0.00000 -0.00384 -0.00384 -1.04334 D53 1.04380 -0.00000 0.00000 -0.00382 -0.00382 1.03999 D54 -3.13935 -0.00001 0.00000 -0.00412 -0.00412 3.13972 D55 1.08676 0.00002 0.00000 -0.00322 -0.00322 1.08353 D56 -3.11313 0.00002 0.00000 -0.00320 -0.00320 -3.11632 D57 -1.01309 0.00002 0.00000 -0.00350 -0.00350 -1.01659 D58 3.12211 -0.00005 0.00000 -0.00517 -0.00517 3.11694 D59 -1.07778 -0.00004 0.00000 -0.00514 -0.00514 -1.08292 D60 1.02226 -0.00005 0.00000 -0.00545 -0.00545 1.01681 Item Value Threshold Converged? Maximum Force 0.001434 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.251275 0.001800 NO RMS Displacement 0.074694 0.001200 NO Predicted change in Energy=-3.134030D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036267 -0.075777 -0.019329 2 6 0 0.003966 -0.007421 1.485722 3 6 0 1.301715 0.078319 2.121623 4 1 0 1.267688 0.075337 3.215178 5 1 0 2.026891 -0.651252 1.749751 6 6 0 -1.074709 0.863405 2.106171 7 6 0 -2.475292 0.816097 1.493570 8 1 0 -2.867567 -0.204758 1.489638 9 1 0 -3.157630 1.444152 2.077314 10 1 0 -2.482710 1.193228 0.464797 11 1 0 -1.118993 0.654341 3.180254 12 1 0 -0.677329 1.887230 2.012538 13 1 0 -0.947023 -0.235038 -0.464440 14 1 0 0.434136 0.895273 -0.351284 15 1 0 0.719809 -0.854374 -0.366891 16 1 0 1.692827 1.180211 1.744705 17 8 0 2.089251 2.476695 1.147093 18 6 0 3.414836 2.396194 0.799476 19 1 0 3.610770 2.787764 -0.232285 20 6 0 4.354663 3.172355 1.750694 21 1 0 4.235209 2.761761 2.764593 22 6 0 5.830042 3.133094 1.340251 23 1 0 6.205594 2.101630 1.308662 24 1 0 5.974135 3.562741 0.339947 25 1 0 6.467027 3.694420 2.034854 26 1 0 4.004841 4.214121 1.800860 27 1 0 3.800395 1.343191 0.764402 28 17 0 -0.825537 -2.119556 1.954077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506949 0.000000 3 C 2.491743 1.447713 0.000000 4 H 3.464286 2.143563 1.094089 0.000000 5 H 2.724592 2.139265 1.093820 1.803274 0.000000 6 C 2.575671 1.518826 2.502796 2.708832 3.470035 7 C 3.064675 2.612463 3.899301 4.185996 4.742193 8 H 3.275038 2.878309 4.226400 4.489574 4.921660 9 H 4.111822 3.528844 4.664036 4.769888 5.601543 10 H 2.861817 2.944046 4.279015 4.783280 5.038821 11 H 3.479229 2.137850 2.704132 2.456158 3.694252 12 H 2.913950 2.081202 2.683408 2.917600 3.718300 13 H 1.091030 2.181587 3.441328 4.305911 3.730957 14 H 1.100650 2.091529 2.745064 3.753233 3.056625 15 H 1.092813 2.159151 2.720520 3.741090 2.495975 16 H 2.726447 2.080815 1.228496 1.887798 1.861688 17 O 3.477125 3.260969 2.705944 3.273907 3.186085 18 C 4.265655 4.228751 3.403806 3.978975 3.480853 19 H 4.585007 4.875822 4.267752 4.973158 4.273636 20 C 5.686113 5.395345 4.362469 4.611469 4.476437 21 H 5.782124 5.216061 4.027363 4.028160 4.189895 22 C 6.761149 6.620208 5.517965 5.803473 5.380791 23 H 6.675722 6.552834 5.366817 5.667767 5.023393 24 H 6.973247 7.049949 6.094840 6.525304 5.943569 25 H 7.732318 7.468356 6.305883 6.443916 6.219402 26 H 6.120939 5.824751 4.951226 5.159635 5.252309 27 H 4.098336 4.093571 3.112130 3.745446 2.845001 28 Cl 2.968850 2.317012 3.063320 3.284741 3.214656 6 7 8 9 10 6 C 0.000000 7 C 1.529428 0.000000 8 H 2.176103 1.093636 0.000000 9 H 2.162559 1.095808 1.774374 0.000000 10 H 2.187546 1.095745 1.775607 1.765982 0.000000 11 H 1.095136 2.170394 2.579485 2.448738 3.086070 12 H 1.102223 2.156229 3.073594 2.520398 2.477204 13 H 2.798378 2.697090 2.740042 3.763905 2.293852 14 H 2.883871 3.445943 3.937043 4.370371 3.043477 15 H 3.505294 4.057149 4.091207 5.127563 3.891080 16 H 2.808963 4.191522 4.772881 4.869007 4.367315 17 O 3.678747 4.869567 5.646023 5.427819 4.797462 18 C 4.920661 6.137758 6.834461 6.762881 6.028282 19 H 5.579001 6.626175 7.340917 7.276729 6.337111 20 C 5.910642 7.229546 7.977070 7.715433 7.233266 21 H 5.677367 7.101544 7.802254 7.540723 7.271849 22 C 7.308468 8.623836 9.317294 9.174641 8.580871 23 H 7.427788 8.777503 9.363463 9.417700 8.776328 24 H 7.751913 8.959225 9.679439 9.533940 8.783417 25 H 8.055900 9.409719 10.130918 9.884308 9.424375 26 H 6.092810 7.323463 8.176389 7.684409 7.280053 27 H 5.079092 6.339855 6.883592 7.081528 6.292031 28 Cl 2.997211 3.398796 2.837612 4.260735 3.992332 11 12 13 14 15 11 H 0.000000 12 H 1.754606 0.000000 13 H 3.755577 3.272946 0.000000 14 H 3.865490 2.794099 1.788297 0.000000 15 H 4.270790 3.889739 1.780849 1.772884 0.000000 16 H 3.200573 2.487820 3.721835 2.461435 3.089520 17 O 4.212783 2.958112 4.378298 2.735953 3.906858 18 C 5.409044 4.298416 5.248493 3.530097 4.380613 19 H 6.210280 4.923209 5.474003 3.699553 4.651982 20 C 6.192329 5.200101 6.680195 4.997394 5.823303 21 H 5.769009 5.046129 6.801689 5.257435 5.936384 22 C 7.603875 6.659581 7.780092 6.081524 6.702888 23 H 7.697212 6.922141 7.730707 6.125394 6.452850 24 H 8.175488 7.060232 7.935527 6.187470 6.900613 25 H 8.252377 7.369414 8.755299 7.065739 7.713003 26 H 6.389713 5.232776 7.031895 5.328828 6.417181 27 H 5.523697 4.680153 5.151585 3.574505 3.949572 28 Cl 3.046987 4.009952 3.068450 3.998832 3.061972 16 17 18 19 20 16 H 0.000000 17 O 1.481608 0.000000 18 C 2.310279 1.372769 0.000000 19 H 3.189235 2.077130 1.120825 0.000000 20 C 3.324762 2.445479 1.546129 2.152554 0.000000 21 H 3.163096 2.702351 2.160634 3.061353 1.100386 22 C 4.592808 3.802852 2.582379 2.741767 1.531910 23 H 4.626469 4.136552 2.852082 3.094900 2.183527 24 H 5.096999 4.113795 2.849914 2.552162 2.182957 25 H 5.403557 4.629892 3.539410 3.757679 2.194399 26 H 3.814862 2.667498 2.157715 2.514650 1.100077 27 H 2.330107 2.087893 1.121918 1.765257 2.150773 28 Cl 4.156255 5.502067 6.301259 6.967265 7.408114 21 22 23 24 25 21 H 0.000000 22 C 2.170284 0.000000 23 H 2.537307 1.098160 0.000000 24 H 3.089392 1.098165 1.768283 0.000000 25 H 2.526537 1.096956 1.769938 1.770026 0.000000 26 H 1.758181 2.170746 3.090014 2.537062 2.527292 27 H 2.490415 2.766735 2.580006 3.135556 3.775348 28 Cl 7.077806 8.500814 8.226286 9.007189 9.326861 26 27 28 26 H 0.000000 27 H 3.059130 0.000000 28 Cl 7.966899 5.899592 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 1.291085 0.037798 1.545603 2 6 0 1.354154 -0.072412 0.044013 3 6 0 0.248319 -0.782124 -0.563698 4 1 0 0.331455 -0.900262 -1.648208 5 1 0 0.015170 -1.736057 -0.081935 6 6 0 1.820022 1.160005 -0.711598 7 6 0 2.992619 1.954528 -0.134623 8 1 0 3.873457 1.318619 -0.008980 9 1 0 3.254872 2.774859 -0.812175 10 1 0 2.745328 2.398301 0.836237 11 1 0 2.022156 0.878443 -1.750437 12 1 0 0.928569 1.807582 -0.740780 13 1 0 2.181679 0.492624 1.981862 14 1 0 0.416193 0.670447 1.759497 15 1 0 1.120575 -0.937330 2.008521 16 1 0 -0.693752 -0.031497 -0.322319 17 8 0 -1.756087 0.905127 0.112815 18 6 0 -2.843116 0.162696 0.502248 19 1 0 -3.269199 0.508680 1.479487 20 6 0 -4.005939 0.182344 -0.516561 21 1 0 -3.634700 -0.218702 -1.471649 22 6 0 -5.244137 -0.599238 -0.066289 23 1 0 -5.003997 -1.656536 0.108093 24 1 0 -5.645711 -0.197365 0.873499 25 1 0 -6.048899 -0.562713 -0.810827 26 1 0 -4.272363 1.231991 -0.710021 27 1 0 -2.599917 -0.917506 0.683128 28 17 0 3.214691 -1.436834 -0.168828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9357264 0.3413904 0.3163874 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 618.0714619235 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= 4.04D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523058/Gau-19170.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999982 -0.005256 -0.001305 -0.002403 Ang= -0.68 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= 12792675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 160. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1443 559. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 160. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1774 1658. Error on total polarization charges = 0.01146 SCF Done: E(RB3LYP) = -851.192110532 A.U. after 10 cycles NFock= 10 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 0.000259465 -0.000073190 -0.000164887 2 6 0.000096995 0.000012973 -0.000132025 3 6 -0.000185921 -0.000181840 0.000004215 4 1 0.000005413 -0.000005872 0.000021576 5 1 -0.000084922 0.000087845 -0.000012669 6 6 0.000273058 -0.000171590 -0.000005853 7 6 -0.000386919 0.000495152 -0.000092885 8 1 -0.000060472 0.000007685 0.000119577 9 1 -0.000002334 0.000101868 -0.000120523 10 1 -0.000227069 -0.000238107 0.000305889 11 1 -0.000000547 -0.000156594 -0.000026872 12 1 -0.000010484 0.000067129 0.000162731 13 1 0.000257746 -0.000197323 -0.000144717 14 1 0.000002979 -0.000025462 0.000012696 15 1 0.000089896 0.000028513 -0.000050798 16 1 0.000040936 0.000139645 0.000117418 17 8 -0.000149435 -0.000101162 0.000030107 18 6 0.000080560 0.000039480 0.000017543 19 1 0.000029000 0.000028463 0.000020680 20 6 0.000006993 -0.000005964 0.000044585 21 1 0.000001218 -0.000076704 -0.000018058 22 6 0.000018416 -0.000015202 0.000016763 23 1 0.000000414 -0.000008630 0.000011447 24 1 0.000004610 -0.000009214 0.000020270 25 1 -0.000001358 -0.000010443 0.000021768 26 1 0.000044419 0.000041156 -0.000095975 27 1 -0.000039770 0.000069856 -0.000059730 28 17 -0.000062890 0.000157532 -0.000002274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495152 RMS 0.000124326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001342766 RMS 0.000227412 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02429 0.00182 0.00204 0.00228 0.00330 Eigenvalues --- 0.00339 0.00378 0.00530 0.00746 0.01565 Eigenvalues --- 0.02631 0.03005 0.03350 0.03771 0.03970 Eigenvalues --- 0.04211 0.04360 0.04438 0.04664 0.04690 Eigenvalues --- 0.04708 0.04740 0.04891 0.05002 0.05067 Eigenvalues --- 0.05236 0.05426 0.06375 0.06669 0.06886 Eigenvalues --- 0.07205 0.07831 0.08197 0.10304 0.10918 Eigenvalues --- 0.10971 0.11048 0.11602 0.12299 0.13139 Eigenvalues --- 0.13297 0.14010 0.14422 0.14832 0.15213 Eigenvalues --- 0.15975 0.16322 0.17547 0.17564 0.17925 Eigenvalues --- 0.20245 0.23440 0.23702 0.25639 0.26406 Eigenvalues --- 0.26547 0.27101 0.29795 0.29965 0.32169 Eigenvalues --- 0.32756 0.33078 0.33112 0.33272 0.33383 Eigenvalues --- 0.33576 0.33874 0.34031 0.34300 0.34495 Eigenvalues --- 0.34597 0.34900 0.34940 0.35452 0.37400 Eigenvalues --- 0.42238 0.44714 0.83271 Eigenvectors required to have negative eigenvalues: R17 R7 R10 A50 D11 1 -0.64160 0.57104 0.28254 0.14818 0.13030 R5 D13 D19 D20 D21 1 -0.11976 -0.10972 -0.08887 -0.08000 -0.07955 RFO step: Lambda0=2.652435431D-08 Lambda=-2.99825818D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02338985 RMS(Int)= 0.00017914 Iteration 2 RMS(Cart)= 0.00036848 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84772 0.00035 0.00000 0.00057 0.00057 2.84829 R2 2.06175 -0.00015 0.00000 0.00021 0.00021 2.06196 R3 2.07993 -0.00003 0.00000 -0.00042 -0.00042 2.07951 R4 2.06512 0.00005 0.00000 0.00019 0.00019 2.06531 R5 2.73578 -0.00020 0.00000 -0.00025 -0.00025 2.73553 R6 2.87017 0.00049 0.00000 0.00001 0.00001 2.87018 R7 4.37852 -0.00012 0.00000 -0.00485 -0.00485 4.37367 R8 2.06753 0.00002 0.00000 0.00007 0.00007 2.06760 R9 2.06702 -0.00011 0.00000 -0.00022 -0.00022 2.06680 R10 2.32152 0.00012 0.00000 0.00126 0.00126 2.32278 R11 2.89020 0.00050 0.00000 0.00039 0.00039 2.89059 R12 2.06951 0.00001 0.00000 0.00009 0.00009 2.06960 R13 2.08290 0.00004 0.00000 0.00009 0.00009 2.08299 R14 2.06667 0.00002 0.00000 0.00000 0.00000 2.06668 R15 2.07078 -0.00000 0.00000 -0.00003 -0.00003 2.07075 R16 2.07066 -0.00038 0.00000 -0.00009 -0.00009 2.07057 R17 2.79983 0.00003 0.00000 -0.00050 -0.00050 2.79933 R18 2.59416 0.00014 0.00000 0.00008 0.00008 2.59423 R19 2.11805 0.00000 0.00000 0.00009 0.00009 2.11814 R20 2.92176 -0.00004 0.00000 -0.00018 -0.00018 2.92158 R21 2.12012 -0.00008 0.00000 -0.00023 -0.00023 2.11989 R22 2.07943 0.00000 0.00000 0.00002 0.00002 2.07945 R23 2.89489 0.00001 0.00000 0.00006 0.00006 2.89495 R24 2.07884 0.00003 0.00000 0.00012 0.00012 2.07896 R25 2.07522 0.00000 0.00000 -0.00001 -0.00001 2.07522 R26 2.07523 -0.00001 0.00000 -0.00000 -0.00000 2.07523 R27 2.07295 0.00000 0.00000 -0.00000 -0.00000 2.07294 A1 1.97661 0.00035 0.00000 -0.00068 -0.00068 1.97593 A2 1.84310 -0.00005 0.00000 0.00146 0.00146 1.84456 A3 1.94268 -0.00006 0.00000 0.00005 0.00005 1.94272 A4 1.90872 -0.00004 0.00000 -0.00021 -0.00020 1.90852 A5 1.90706 -0.00018 0.00000 -0.00030 -0.00030 1.90677 A6 1.88236 -0.00003 0.00000 -0.00027 -0.00027 1.88209 A7 2.00663 -0.00063 0.00000 0.00097 0.00097 2.00760 A8 2.03669 0.00119 0.00000 -0.00052 -0.00052 2.03617 A9 1.73981 -0.00005 0.00000 -0.00001 -0.00001 1.73980 A10 2.00782 -0.00055 0.00000 -0.00115 -0.00115 2.00667 A11 1.86097 0.00027 0.00000 0.00030 0.00030 1.86128 A12 1.75771 -0.00017 0.00000 0.00070 0.00070 1.75841 A13 1.99434 0.00015 0.00000 -0.00003 -0.00003 1.99431 A14 1.98828 -0.00008 0.00000 -0.00037 -0.00037 1.98791 A15 1.77598 -0.00015 0.00000 0.00190 0.00190 1.77788 A16 1.93758 -0.00001 0.00000 0.00010 0.00010 1.93768 A17 1.89548 0.00002 0.00000 -0.00152 -0.00152 1.89396 A18 1.85759 0.00007 0.00000 -0.00005 -0.00005 1.85754 A19 2.05897 0.00134 0.00000 0.00054 0.00054 2.05951 A20 1.89644 -0.00047 0.00000 -0.00040 -0.00040 1.89604 A21 1.81504 -0.00039 0.00000 -0.00089 -0.00089 1.81415 A22 1.92827 -0.00049 0.00000 0.00040 0.00040 1.92867 A23 1.90166 -0.00025 0.00000 0.00010 0.00010 1.90176 A24 1.84961 0.00018 0.00000 0.00016 0.00016 1.84977 A25 1.93776 -0.00008 0.00000 -0.00031 -0.00031 1.93745 A26 1.91678 -0.00000 0.00000 0.00038 0.00038 1.91716 A27 1.95154 0.00037 0.00000 0.00008 0.00008 1.95163 A28 1.88974 -0.00001 0.00000 0.00013 0.00013 1.88987 A29 1.89175 -0.00011 0.00000 -0.00033 -0.00033 1.89141 A30 1.87409 -0.00017 0.00000 0.00006 0.00006 1.87415 A31 1.88514 0.00008 0.00000 0.00287 0.00287 1.88801 A32 1.96213 -0.00002 0.00000 0.00004 0.00004 1.96217 A33 1.98421 0.00019 0.00000 0.00031 0.00031 1.98452 A34 1.97665 -0.00009 0.00000 -0.00007 -0.00007 1.97658 A35 1.85949 -0.00008 0.00000 -0.00012 -0.00012 1.85936 A36 1.81218 0.00000 0.00000 -0.00022 -0.00022 1.81196 A37 1.85616 -0.00002 0.00000 0.00001 0.00001 1.85616 A38 1.88975 -0.00004 0.00000 -0.00068 -0.00068 1.88906 A39 1.99076 0.00004 0.00000 0.00003 0.00003 1.99078 A40 1.88615 -0.00001 0.00000 0.00000 0.00000 1.88615 A41 1.91969 -0.00002 0.00000 0.00013 0.00013 1.91982 A42 1.85128 0.00006 0.00000 0.00078 0.00078 1.85206 A43 1.92064 -0.00003 0.00000 -0.00021 -0.00021 1.92043 A44 1.94029 -0.00000 0.00000 -0.00001 -0.00001 1.94028 A45 1.93949 0.00000 0.00000 0.00003 0.00003 1.93952 A46 1.95680 -0.00001 0.00000 -0.00002 -0.00002 1.95678 A47 1.87172 -0.00000 0.00000 -0.00001 -0.00001 1.87171 A48 1.87577 0.00000 0.00000 0.00001 0.00001 1.87577 A49 1.87589 0.00000 0.00000 -0.00000 -0.00000 1.87589 A50 3.03083 -0.00018 0.00000 0.00134 0.00134 3.03217 A51 3.15353 -0.00005 0.00000 -0.00258 -0.00258 3.15095 D1 3.04587 -0.00002 0.00000 -0.01342 -0.01342 3.03246 D2 -0.80820 -0.00024 0.00000 -0.01479 -0.01479 -0.82299 D3 1.06394 -0.00007 0.00000 -0.01415 -0.01415 1.04979 D4 -1.14913 0.00010 0.00000 -0.01310 -0.01310 -1.16222 D5 1.27999 -0.00012 0.00000 -0.01447 -0.01447 1.26552 D6 -3.13106 0.00005 0.00000 -0.01382 -0.01382 3.13830 D7 0.88904 -0.00000 0.00000 -0.01255 -0.01255 0.87649 D8 -2.96503 -0.00022 0.00000 -0.01392 -0.01392 -2.97895 D9 -1.09289 -0.00005 0.00000 -0.01328 -0.01328 -1.10617 D10 -3.08935 0.00025 0.00000 0.00164 0.00164 -3.08771 D11 -0.83661 0.00029 0.00000 0.00142 0.00141 -0.83520 D12 1.15488 0.00025 0.00000 0.00230 0.00230 1.15718 D13 0.75277 -0.00026 0.00000 0.00275 0.00275 0.75552 D14 3.00551 -0.00022 0.00000 0.00252 0.00252 3.00803 D15 -1.28618 -0.00026 0.00000 0.00340 0.00340 -1.28278 D16 -1.17938 0.00004 0.00000 0.00228 0.00228 -1.17710 D17 1.07336 0.00009 0.00000 0.00205 0.00205 1.07541 D18 3.06485 0.00005 0.00000 0.00294 0.00294 3.06779 D19 0.72138 0.00029 0.00000 0.00778 0.00778 0.72916 D20 2.93252 0.00027 0.00000 0.00842 0.00842 2.94094 D21 -1.38626 0.00009 0.00000 0.00802 0.00802 -1.37824 D22 -3.13317 0.00003 0.00000 0.00726 0.00727 -3.12591 D23 -0.92203 0.00002 0.00000 0.00790 0.00790 -0.91413 D24 1.04237 -0.00016 0.00000 0.00750 0.00750 1.04987 D25 -1.14020 0.00003 0.00000 0.00756 0.00756 -1.13264 D26 1.07094 0.00001 0.00000 0.00820 0.00820 1.07914 D27 3.03535 -0.00017 0.00000 0.00780 0.00780 3.04315 D28 -2.41775 0.00021 0.00000 0.03391 0.03391 -2.38384 D29 1.75837 0.00013 0.00000 0.03408 0.03408 1.79245 D30 -0.35531 0.00004 0.00000 0.03473 0.03473 -0.32058 D31 0.99309 0.00006 0.00000 0.00435 0.00435 0.99744 D32 3.08248 -0.00001 0.00000 0.00456 0.00456 3.08704 D33 -1.12210 0.00001 0.00000 0.00494 0.00494 -1.11716 D34 -1.20262 0.00005 0.00000 0.00409 0.00409 -1.19853 D35 0.88677 -0.00002 0.00000 0.00430 0.00430 0.89107 D36 2.96538 -0.00001 0.00000 0.00467 0.00467 2.97005 D37 3.05536 0.00025 0.00000 0.00361 0.00361 3.05897 D38 -1.13844 0.00018 0.00000 0.00382 0.00382 -1.13462 D39 0.94017 0.00020 0.00000 0.00420 0.00420 0.94436 D40 2.33113 0.00002 0.00000 0.00306 0.00306 2.33419 D41 -1.83753 0.00005 0.00000 0.00316 0.00316 -1.83437 D42 0.28374 0.00010 0.00000 0.00336 0.00336 0.28709 D43 1.03727 -0.00002 0.00000 -0.00441 -0.00441 1.03286 D44 -3.10262 -0.00004 0.00000 -0.00473 -0.00473 -3.10736 D45 -0.96078 -0.00006 0.00000 -0.00498 -0.00498 -0.96576 D46 -3.07496 0.00003 0.00000 -0.00424 -0.00424 -3.07920 D47 -0.93167 0.00001 0.00000 -0.00456 -0.00456 -0.93623 D48 1.21018 -0.00002 0.00000 -0.00481 -0.00481 1.20537 D49 -1.14979 -0.00001 0.00000 -0.00453 -0.00453 -1.15432 D50 0.99350 -0.00003 0.00000 -0.00485 -0.00485 0.98865 D51 3.13534 -0.00006 0.00000 -0.00510 -0.00510 3.13025 D52 -1.04334 0.00001 0.00000 -0.00034 -0.00034 -1.04368 D53 1.03999 0.00001 0.00000 -0.00033 -0.00033 1.03965 D54 3.13972 0.00001 0.00000 -0.00033 -0.00033 3.13939 D55 1.08353 -0.00002 0.00000 -0.00111 -0.00111 1.08242 D56 -3.11632 -0.00002 0.00000 -0.00110 -0.00110 -3.11743 D57 -1.01659 -0.00002 0.00000 -0.00110 -0.00110 -1.01769 D58 3.11694 0.00002 0.00000 -0.00021 -0.00021 3.11673 D59 -1.08292 0.00002 0.00000 -0.00020 -0.00020 -1.08312 D60 1.01681 0.00002 0.00000 -0.00020 -0.00020 1.01661 Item Value Threshold Converged? Maximum Force 0.001343 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.080487 0.001800 NO RMS Displacement 0.023406 0.001200 NO Predicted change in Energy=-1.507279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052701 -0.071733 -0.014606 2 6 0 0.005771 -0.003758 1.490380 3 6 0 1.296266 0.087698 2.139798 4 1 0 1.250882 0.082696 3.232972 5 1 0 2.028662 -0.637655 1.774223 6 6 0 -1.081752 0.863786 2.099897 7 6 0 -2.479046 0.804748 1.480335 8 1 0 -2.866762 -0.217850 1.484237 9 1 0 -3.167325 1.435518 2.054065 10 1 0 -2.482558 1.171442 0.447825 11 1 0 -1.129921 0.660725 3.175013 12 1 0 -0.689541 1.889253 2.001955 13 1 0 -0.923991 -0.248630 -0.467783 14 1 0 0.436232 0.905436 -0.344737 15 1 0 0.752520 -0.838690 -0.355920 16 1 0 1.687315 1.192900 1.770404 17 8 0 2.083255 2.494537 1.184442 18 6 0 3.401359 2.412211 0.809702 19 1 0 3.579933 2.821416 -0.218408 20 6 0 4.364787 3.164663 1.756195 21 1 0 4.258596 2.738820 2.765283 22 6 0 5.832473 3.118008 1.319661 23 1 0 6.197600 2.083717 1.266070 24 1 0 5.963440 3.561444 0.323581 25 1 0 6.486606 3.662806 2.011480 26 1 0 4.026043 4.208870 1.828218 27 1 0 3.779063 1.357734 0.747703 28 17 0 -0.819333 -2.116728 1.949957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507251 0.000000 3 C 2.492655 1.447579 0.000000 4 H 3.465004 2.143456 1.094127 0.000000 5 H 2.724812 2.138803 1.093703 1.803274 0.000000 6 C 2.575520 1.518832 2.501774 2.708346 3.469159 7 C 3.068030 2.613063 3.898979 4.183952 4.741975 8 H 3.284988 2.880507 4.225390 4.483681 4.921941 9 H 4.113366 3.529561 4.663434 4.768700 5.601307 10 H 2.861269 2.942753 4.279811 4.783407 5.038181 11 H 3.479764 2.137597 2.699336 2.450653 3.691158 12 H 2.909108 2.080543 2.684778 2.923062 3.718300 13 H 1.091142 2.181472 3.441241 4.305280 3.727747 14 H 1.100428 2.092746 2.753411 3.760394 3.067077 15 H 1.092916 2.159530 2.717069 3.738645 2.491278 16 H 2.730846 2.082785 1.229163 1.887361 1.862113 17 O 3.485197 3.263589 2.706460 3.272047 3.187703 18 C 4.250055 4.222587 3.406454 3.990416 3.480844 19 H 4.566531 4.865819 4.271941 4.983682 4.282779 20 C 5.674864 5.395421 4.362417 4.623396 4.462670 21 H 5.772048 5.218585 4.024311 4.039811 4.165980 22 C 6.735018 6.612489 5.516572 5.819351 5.364756 23 H 6.636706 6.538089 5.363819 5.687073 5.004410 24 H 6.946306 7.040305 6.094921 6.540217 5.934582 25 H 7.710184 7.464346 6.303768 6.459260 6.198671 26 H 6.124296 5.832920 4.953061 5.167220 5.242256 27 H 4.063282 4.079578 3.116921 3.767490 2.845914 28 Cl 2.966810 2.314444 3.061258 3.281675 3.213973 6 7 8 9 10 6 C 0.000000 7 C 1.529632 0.000000 8 H 2.176059 1.093639 0.000000 9 H 2.163006 1.095795 1.774449 0.000000 10 H 2.187751 1.095698 1.775358 1.765970 0.000000 11 H 1.095183 2.170901 2.578222 2.451090 3.086748 12 H 1.102273 2.156517 3.073793 2.519525 2.479008 13 H 2.802738 2.706097 2.754213 3.772084 2.298711 14 H 2.877889 3.440911 3.939122 4.361291 3.036156 15 H 3.506283 4.063956 4.107410 5.132761 3.892603 16 H 2.807956 4.194445 4.776162 4.868969 4.374645 17 O 3.676231 4.874169 5.652396 5.426449 4.810387 18 C 4.915334 6.132931 6.830926 6.756477 6.024196 19 H 5.562208 6.607866 7.327756 7.253298 6.318233 20 C 5.922580 7.244539 7.988157 7.733782 7.250579 21 H 5.698930 7.126538 7.820083 7.572895 7.298660 22 C 7.314150 8.628924 9.318354 9.185123 8.584227 23 H 7.427817 8.773018 9.354542 9.420346 8.766237 24 H 7.750315 8.956172 9.674846 9.533363 8.778520 25 H 8.069844 9.425154 10.140166 9.907624 9.439164 26 H 6.111707 7.350187 8.199081 7.712783 7.313914 27 H 5.069510 6.325067 6.869639 7.068588 6.271565 28 Cl 2.995799 3.392671 2.831006 4.259385 3.979294 11 12 13 14 15 11 H 0.000000 12 H 1.754788 0.000000 13 H 3.760225 3.274922 0.000000 14 H 3.860228 2.782485 1.788076 0.000000 15 H 4.273092 3.883399 1.780835 1.772609 0.000000 16 H 3.192641 2.487563 3.729130 2.474201 3.085848 17 O 4.201159 2.953488 4.392987 2.752510 3.905633 18 C 5.403230 4.293066 5.236477 3.520665 4.352400 19 H 6.194079 4.901770 5.456436 3.683720 4.627045 20 C 6.202787 5.218554 6.675914 4.995155 5.791057 21 H 5.789860 5.078238 6.799763 5.257756 5.901954 22 C 7.612851 6.671734 7.757513 6.065073 6.653492 23 H 7.704644 6.929073 7.691758 6.097246 6.389070 24 H 8.176833 7.062246 7.910728 6.168553 6.853947 25 H 8.269087 7.392068 8.738594 7.054210 7.664712 26 H 6.402121 5.258093 7.045833 5.340520 6.400334 27 H 5.520487 4.671625 5.116300 3.545775 3.899004 28 Cl 3.051471 4.008421 3.057157 3.996942 3.069393 16 17 18 19 20 16 H 0.000000 17 O 1.481343 0.000000 18 C 2.312490 1.372810 0.000000 19 H 3.192090 2.077230 1.120870 0.000000 20 C 3.325193 2.445682 1.546036 2.152412 0.000000 21 H 3.160876 2.700156 2.160052 3.061016 1.100398 22 C 4.592553 3.803109 2.582348 2.743640 1.531940 23 H 4.624994 4.135610 2.852217 3.098396 2.183545 24 H 5.097895 4.115241 2.849791 2.553918 2.183005 25 H 5.402939 4.630157 3.539352 3.758868 2.194410 26 H 3.816944 2.669796 2.157682 2.512514 1.100138 27 H 2.334201 2.087780 1.121795 1.765046 2.150609 28 Cl 4.155619 5.502254 6.294896 6.959929 7.403090 21 22 23 24 25 21 H 0.000000 22 C 2.170414 0.000000 23 H 2.537033 1.098157 0.000000 24 H 3.089516 1.098163 1.768275 0.000000 25 H 2.527053 1.096955 1.769939 1.770023 0.000000 26 H 1.758755 2.170668 3.089976 2.537046 2.527082 27 H 2.491581 2.764451 2.577804 3.131727 3.773762 28 Cl 7.072940 8.488007 8.206631 8.994040 9.315769 26 27 28 26 H 0.000000 27 H 3.059001 0.000000 28 Cl 7.969045 5.887491 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 1.277203 0.028907 1.543033 2 6 0 1.352304 -0.072704 0.041087 3 6 0 0.249503 -0.774234 -0.581144 4 1 0 0.342894 -0.887169 -1.665412 5 1 0 0.007809 -1.729511 -0.106575 6 6 0 1.827470 1.163316 -0.702769 7 6 0 3.003975 1.945977 -0.117061 8 1 0 3.881910 1.304527 0.000489 9 1 0 3.269639 2.773296 -0.784692 10 1 0 2.759401 2.378903 0.859316 11 1 0 2.029222 0.889306 -1.743749 12 1 0 0.939689 1.816191 -0.727343 13 1 0 2.171797 0.465585 1.989804 14 1 0 0.411622 0.674615 1.754627 15 1 0 1.086510 -0.946314 1.998056 16 1 0 -0.693381 -0.021282 -0.346888 17 8 0 -1.756796 0.918872 0.076946 18 6 0 -2.838244 0.182730 0.493083 19 1 0 -3.258592 0.551945 1.464338 20 6 0 -4.008591 0.171924 -0.517066 21 1 0 -3.641016 -0.247988 -1.465454 22 6 0 -5.237983 -0.607956 -0.040388 23 1 0 -4.989265 -1.659559 0.155110 24 1 0 -5.635251 -0.188403 0.893484 25 1 0 -6.048543 -0.593079 -0.779361 26 1 0 -4.283949 1.215250 -0.731430 27 1 0 -2.589608 -0.891448 0.699836 28 17 0 3.208215 -1.440212 -0.164258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9361309 0.3418589 0.3166558 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 618.2182521173 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= 4.04D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523058/Gau-19170.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000226 0.000260 0.000451 Ang= 0.06 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 495. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1472 504. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 495. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-14 for 1361 1330. Error on total polarization charges = 0.01143 SCF Done: E(RB3LYP) = -851.192129394 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 0.000166850 -0.000219637 -0.000079175 2 6 -0.000007462 0.000051958 -0.000163358 3 6 0.000068816 0.000023422 -0.000099273 4 1 -0.000000747 -0.000014748 -0.000005666 5 1 0.000001277 0.000007439 -0.000011337 6 6 0.000163200 -0.000123314 -0.000103971 7 6 -0.000300247 0.000418184 -0.000070240 8 1 -0.000054934 0.000024736 0.000117860 9 1 0.000019165 0.000119566 -0.000097217 10 1 -0.000198229 -0.000200487 0.000270506 11 1 -0.000089600 -0.000152318 -0.000042949 12 1 -0.000082771 0.000064762 0.000181762 13 1 0.000286141 -0.000056904 -0.000122928 14 1 0.000011213 0.000114518 0.000022256 15 1 0.000025348 0.000007754 0.000005216 16 1 0.000012263 -0.000009852 0.000082808 17 8 -0.000073547 -0.000030211 -0.000072395 18 6 -0.000017105 -0.000031826 0.000003826 19 1 0.000016012 0.000022901 0.000031229 20 6 -0.000001543 0.000008593 0.000041807 21 1 0.000009309 -0.000020954 0.000016178 22 6 0.000000625 -0.000010121 0.000018735 23 1 0.000000191 -0.000007281 0.000016325 24 1 0.000004069 -0.000003443 0.000017508 25 1 0.000000838 -0.000007845 0.000018837 26 1 0.000051051 -0.000019779 0.000010453 27 1 -0.000003225 -0.000014485 -0.000016899 28 17 -0.000006956 0.000059371 0.000030099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418184 RMS 0.000101775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001220183 RMS 0.000191083 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02432 0.00192 0.00199 0.00262 0.00320 Eigenvalues --- 0.00346 0.00399 0.00465 0.00739 0.01566 Eigenvalues --- 0.02649 0.03004 0.03350 0.03769 0.03970 Eigenvalues --- 0.04226 0.04364 0.04447 0.04664 0.04690 Eigenvalues --- 0.04708 0.04741 0.04889 0.05001 0.05070 Eigenvalues --- 0.05236 0.05426 0.06377 0.06670 0.06887 Eigenvalues --- 0.07221 0.07840 0.08196 0.10304 0.10918 Eigenvalues --- 0.10972 0.11049 0.11595 0.12299 0.13139 Eigenvalues --- 0.13296 0.14019 0.14422 0.14836 0.15210 Eigenvalues --- 0.15975 0.16323 0.17545 0.17564 0.17925 Eigenvalues --- 0.20240 0.23428 0.23699 0.25640 0.26406 Eigenvalues --- 0.26545 0.27102 0.29798 0.29967 0.32170 Eigenvalues --- 0.32756 0.33078 0.33112 0.33272 0.33384 Eigenvalues --- 0.33576 0.33874 0.34031 0.34300 0.34495 Eigenvalues --- 0.34597 0.34899 0.34940 0.35452 0.37401 Eigenvalues --- 0.42238 0.44714 0.82864 Eigenvectors required to have negative eigenvalues: R17 R7 R10 A50 D11 1 0.64093 -0.57248 -0.28230 -0.14714 -0.12924 R5 D13 D19 D20 D21 1 0.11981 0.11150 0.09206 0.08345 0.08289 RFO step: Lambda0=5.206788225D-08 Lambda=-1.94830684D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01943617 RMS(Int)= 0.00009810 Iteration 2 RMS(Cart)= 0.00020971 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84829 0.00016 0.00000 -0.00011 -0.00011 2.84818 R2 2.06196 -0.00020 0.00000 -0.00012 -0.00012 2.06184 R3 2.07951 0.00009 0.00000 0.00031 0.00031 2.07982 R4 2.06531 0.00001 0.00000 0.00003 0.00003 2.06534 R5 2.73553 0.00001 0.00000 0.00007 0.00007 2.73560 R6 2.87018 0.00057 0.00000 0.00024 0.00024 2.87041 R7 4.37367 -0.00004 0.00000 -0.00178 -0.00178 4.37189 R8 2.06760 -0.00000 0.00000 0.00003 0.00003 2.06764 R9 2.06680 -0.00000 0.00000 0.00001 0.00001 2.06681 R10 2.32278 -0.00007 0.00000 -0.00004 -0.00004 2.32274 R11 2.89059 0.00036 0.00000 -0.00001 -0.00001 2.89057 R12 2.06960 -0.00000 0.00000 0.00003 0.00003 2.06963 R13 2.08299 0.00001 0.00000 0.00007 0.00007 2.08306 R14 2.06668 0.00000 0.00000 -0.00006 -0.00006 2.06662 R15 2.07075 0.00001 0.00000 -0.00001 -0.00001 2.07074 R16 2.07057 -0.00033 0.00000 -0.00016 -0.00016 2.07041 R17 2.79933 -0.00003 0.00000 -0.00085 -0.00085 2.79848 R18 2.59423 0.00002 0.00000 -0.00005 -0.00005 2.59418 R19 2.11814 -0.00001 0.00000 -0.00007 -0.00007 2.11807 R20 2.92158 0.00004 0.00000 0.00028 0.00028 2.92187 R21 2.11989 0.00001 0.00000 0.00008 0.00008 2.11996 R22 2.07945 0.00001 0.00000 0.00004 0.00004 2.07949 R23 2.89495 -0.00001 0.00000 0.00000 0.00000 2.89495 R24 2.07896 -0.00003 0.00000 -0.00009 -0.00009 2.07887 R25 2.07522 -0.00000 0.00000 -0.00004 -0.00004 2.07517 R26 2.07523 0.00000 0.00000 0.00004 0.00004 2.07527 R27 2.07294 0.00000 0.00000 0.00000 0.00000 2.07295 A1 1.97593 0.00035 0.00000 0.00068 0.00068 1.97661 A2 1.84456 -0.00012 0.00000 -0.00030 -0.00030 1.84426 A3 1.94272 -0.00010 0.00000 -0.00014 -0.00014 1.94258 A4 1.90852 -0.00005 0.00000 -0.00062 -0.00062 1.90789 A5 1.90677 -0.00013 0.00000 0.00018 0.00018 1.90694 A6 1.88209 0.00005 0.00000 0.00016 0.00016 1.88225 A7 2.00760 -0.00061 0.00000 -0.00045 -0.00045 2.00715 A8 2.03617 0.00091 0.00000 0.00001 0.00001 2.03618 A9 1.73980 0.00003 0.00000 0.00124 0.00124 1.74104 A10 2.00667 -0.00029 0.00000 0.00040 0.00040 2.00707 A11 1.86128 0.00015 0.00000 -0.00076 -0.00076 1.86051 A12 1.75841 -0.00014 0.00000 -0.00042 -0.00042 1.75799 A13 1.99431 0.00003 0.00000 -0.00055 -0.00055 1.99375 A14 1.98791 -0.00000 0.00000 -0.00018 -0.00018 1.98774 A15 1.77788 -0.00005 0.00000 0.00236 0.00236 1.78024 A16 1.93768 -0.00001 0.00000 -0.00008 -0.00009 1.93759 A17 1.89396 0.00002 0.00000 -0.00031 -0.00031 1.89365 A18 1.85754 0.00000 0.00000 -0.00111 -0.00111 1.85643 A19 2.05951 0.00122 0.00000 0.00076 0.00076 2.06026 A20 1.89604 -0.00038 0.00000 -0.00025 -0.00025 1.89579 A21 1.81415 -0.00031 0.00000 0.00034 0.00034 1.81449 A22 1.92867 -0.00050 0.00000 -0.00076 -0.00076 1.92791 A23 1.90176 -0.00027 0.00000 -0.00042 -0.00042 1.90134 A24 1.84977 0.00017 0.00000 0.00039 0.00039 1.85016 A25 1.93745 -0.00007 0.00000 -0.00034 -0.00034 1.93711 A26 1.91716 -0.00005 0.00000 0.00002 0.00002 1.91719 A27 1.95163 0.00033 0.00000 0.00050 0.00050 1.95213 A28 1.88987 0.00001 0.00000 0.00046 0.00046 1.89034 A29 1.89141 -0.00009 0.00000 -0.00051 -0.00051 1.89091 A30 1.87415 -0.00014 0.00000 -0.00013 -0.00013 1.87402 A31 1.88801 -0.00011 0.00000 -0.00106 -0.00106 1.88694 A32 1.96217 -0.00001 0.00000 0.00003 0.00003 1.96220 A33 1.98452 0.00006 0.00000 0.00006 0.00006 1.98458 A34 1.97658 -0.00002 0.00000 0.00009 0.00009 1.97667 A35 1.85936 -0.00002 0.00000 -0.00008 -0.00008 1.85928 A36 1.81196 0.00001 0.00000 0.00007 0.00007 1.81203 A37 1.85616 -0.00002 0.00000 -0.00018 -0.00018 1.85599 A38 1.88906 0.00000 0.00000 -0.00012 -0.00012 1.88895 A39 1.99078 -0.00001 0.00000 -0.00010 -0.00010 1.99068 A40 1.88615 0.00003 0.00000 0.00049 0.00049 1.88664 A41 1.91982 0.00000 0.00000 0.00015 0.00015 1.91997 A42 1.85206 0.00001 0.00000 0.00010 0.00010 1.85216 A43 1.92043 -0.00003 0.00000 -0.00050 -0.00050 1.91993 A44 1.94028 0.00000 0.00000 0.00017 0.00017 1.94045 A45 1.93952 -0.00000 0.00000 -0.00017 -0.00017 1.93935 A46 1.95678 -0.00000 0.00000 -0.00002 -0.00002 1.95676 A47 1.87171 0.00000 0.00000 0.00004 0.00004 1.87175 A48 1.87577 0.00000 0.00000 0.00007 0.00007 1.87584 A49 1.87589 0.00000 0.00000 -0.00009 -0.00009 1.87580 A50 3.03217 -0.00007 0.00000 0.00174 0.00174 3.03391 A51 3.15095 0.00006 0.00000 0.00281 0.00281 3.15376 D1 3.03246 -0.00002 0.00000 -0.00900 -0.00900 3.02346 D2 -0.82299 -0.00014 0.00000 -0.00889 -0.00889 -0.83187 D3 1.04979 0.00002 0.00000 -0.00865 -0.00865 1.04114 D4 -1.16222 0.00003 0.00000 -0.00957 -0.00957 -1.17179 D5 1.26552 -0.00008 0.00000 -0.00946 -0.00946 1.25606 D6 3.13830 0.00007 0.00000 -0.00923 -0.00923 3.12907 D7 0.87649 -0.00003 0.00000 -0.00963 -0.00963 0.86686 D8 -2.97895 -0.00015 0.00000 -0.00952 -0.00952 -2.98847 D9 -1.10617 0.00001 0.00000 -0.00929 -0.00929 -1.11546 D10 -3.08771 0.00018 0.00000 0.00065 0.00065 -3.08705 D11 -0.83520 0.00019 0.00000 -0.00015 -0.00015 -0.83535 D12 1.15718 0.00017 0.00000 -0.00016 -0.00016 1.15702 D13 0.75552 -0.00020 0.00000 0.00070 0.00070 0.75623 D14 3.00803 -0.00019 0.00000 -0.00010 -0.00010 3.00793 D15 -1.28278 -0.00022 0.00000 -0.00011 -0.00011 -1.28289 D16 -1.17710 0.00002 0.00000 0.00148 0.00148 -1.17562 D17 1.07541 0.00003 0.00000 0.00067 0.00067 1.07608 D18 3.06779 0.00000 0.00000 0.00066 0.00066 3.06845 D19 0.72916 0.00026 0.00000 0.00678 0.00678 0.73594 D20 2.94094 0.00022 0.00000 0.00611 0.00611 2.94705 D21 -1.37824 0.00011 0.00000 0.00660 0.00660 -1.37164 D22 -3.12591 0.00002 0.00000 0.00655 0.00655 -3.11936 D23 -0.91413 -0.00003 0.00000 0.00588 0.00588 -0.90825 D24 1.04987 -0.00014 0.00000 0.00637 0.00637 1.05624 D25 -1.13264 -0.00000 0.00000 0.00557 0.00557 -1.12707 D26 1.07914 -0.00005 0.00000 0.00489 0.00489 1.08404 D27 3.04315 -0.00016 0.00000 0.00539 0.00539 3.04853 D28 -2.38384 0.00005 0.00000 0.02372 0.02372 -2.36011 D29 1.79245 0.00001 0.00000 0.02236 0.02236 1.81481 D30 -0.32058 0.00001 0.00000 0.02430 0.02430 -0.29629 D31 0.99744 0.00006 0.00000 0.01451 0.01451 1.01195 D32 3.08704 -0.00000 0.00000 0.01488 0.01488 3.10192 D33 -1.11716 -0.00000 0.00000 0.01505 0.01505 -1.10211 D34 -1.19853 0.00003 0.00000 0.01493 0.01493 -1.18360 D35 0.89107 -0.00004 0.00000 0.01530 0.01530 0.90637 D36 2.97005 -0.00003 0.00000 0.01547 0.01547 2.98552 D37 3.05897 0.00027 0.00000 0.01513 0.01513 3.07410 D38 -1.13462 0.00020 0.00000 0.01551 0.01551 -1.11911 D39 0.94436 0.00020 0.00000 0.01568 0.01568 0.96004 D40 2.33419 0.00004 0.00000 0.00148 0.00148 2.33568 D41 -1.83437 0.00005 0.00000 0.00144 0.00144 -1.83293 D42 0.28709 0.00006 0.00000 0.00132 0.00132 0.28841 D43 1.03286 0.00000 0.00000 -0.00294 -0.00294 1.02993 D44 -3.10736 0.00000 0.00000 -0.00290 -0.00290 -3.11025 D45 -0.96576 -0.00002 0.00000 -0.00325 -0.00325 -0.96900 D46 -3.07920 0.00001 0.00000 -0.00292 -0.00292 -3.08212 D47 -0.93623 0.00001 0.00000 -0.00288 -0.00288 -0.93911 D48 1.20537 -0.00001 0.00000 -0.00323 -0.00323 1.20214 D49 -1.15432 0.00000 0.00000 -0.00296 -0.00296 -1.15728 D50 0.98865 0.00000 0.00000 -0.00292 -0.00292 0.98573 D51 3.13025 -0.00002 0.00000 -0.00327 -0.00327 3.12698 D52 -1.04368 0.00000 0.00000 -0.00314 -0.00314 -1.04682 D53 1.03965 0.00000 0.00000 -0.00309 -0.00309 1.03656 D54 3.13939 -0.00000 0.00000 -0.00334 -0.00334 3.13605 D55 1.08242 0.00000 0.00000 -0.00325 -0.00325 1.07917 D56 -3.11743 0.00000 0.00000 -0.00320 -0.00320 -3.12063 D57 -1.01769 -0.00000 0.00000 -0.00345 -0.00345 -1.02114 D58 3.11673 -0.00001 0.00000 -0.00333 -0.00333 3.11339 D59 -1.08312 -0.00001 0.00000 -0.00328 -0.00328 -1.08641 D60 1.01661 -0.00001 0.00000 -0.00353 -0.00353 1.01308 Item Value Threshold Converged? Maximum Force 0.001220 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.064211 0.001800 NO RMS Displacement 0.019433 0.001200 NO Predicted change in Energy=-9.764846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065089 -0.061727 -0.012215 2 6 0 0.007443 0.003154 1.492478 3 6 0 1.293148 0.102386 2.150284 4 1 0 1.240294 0.094391 3.243122 5 1 0 2.032703 -0.617380 1.788083 6 6 0 -1.090402 0.861942 2.096173 7 6 0 -2.485588 0.788115 1.473472 8 1 0 -2.869514 -0.235702 1.492875 9 1 0 -3.177675 1.425966 2.034643 10 1 0 -2.487635 1.137463 0.435051 11 1 0 -1.140027 0.661007 3.171639 12 1 0 -0.708162 1.891043 1.996552 13 1 0 -0.905364 -0.253434 -0.472566 14 1 0 0.434593 0.922391 -0.338221 15 1 0 0.779735 -0.816503 -0.349990 16 1 0 1.681369 1.210490 1.786724 17 8 0 2.079533 2.514076 1.207785 18 6 0 3.392325 2.424223 0.816589 19 1 0 3.562336 2.842291 -0.209366 20 6 0 4.373549 3.158785 1.759089 21 1 0 4.273339 2.725644 2.765703 22 6 0 5.835972 3.100393 1.306595 23 1 0 6.190695 2.063034 1.243677 24 1 0 5.960387 3.547906 0.311476 25 1 0 6.502631 3.635416 1.994076 26 1 0 4.047196 4.205972 1.843282 27 1 0 3.760205 1.367220 0.739618 28 17 0 -0.804900 -2.115180 1.945314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507193 0.000000 3 C 2.492280 1.447616 0.000000 4 H 3.464491 2.143129 1.094146 0.000000 5 H 2.724212 2.138721 1.093707 1.803239 0.000000 6 C 2.575582 1.518957 2.502232 2.708648 3.469453 7 C 3.071717 2.613757 3.899634 4.182716 4.742294 8 H 3.302644 2.886856 4.227795 4.479158 4.925908 9 H 4.113195 3.530342 4.664065 4.769902 5.602152 10 H 2.855609 2.937724 4.278753 4.782334 5.034246 11 H 3.480168 2.137532 2.697326 2.447876 3.689813 12 H 2.906264 2.080939 2.688526 2.928887 3.721289 13 H 1.091079 2.181845 3.440843 4.304785 3.724947 14 H 1.100591 2.092585 2.757205 3.763078 3.073438 15 H 1.092932 2.159389 2.712807 3.735278 2.486149 16 H 2.732595 2.084771 1.229140 1.887146 1.861330 17 O 3.490149 3.267925 2.706095 3.271360 3.185115 18 C 4.235252 4.216139 3.402383 3.993422 3.470407 19 H 4.550047 4.857390 4.268986 4.986232 4.277722 20 C 5.663218 5.393697 4.357003 4.627111 4.442952 21 H 5.761565 5.218326 4.017681 4.043610 4.141497 22 C 6.711286 6.602969 5.507913 5.822924 5.340274 23 H 6.604159 6.522087 5.352760 5.690326 4.976936 24 H 6.920171 7.028341 6.085716 6.542216 5.912417 25 H 7.689995 7.458713 6.296460 6.464609 6.173246 26 H 6.124810 5.840064 4.951610 5.171397 5.227423 27 H 4.032497 4.063336 3.110652 3.773272 2.832346 28 Cl 2.967401 2.313504 3.059643 3.278617 3.212494 6 7 8 9 10 6 C 0.000000 7 C 1.529624 0.000000 8 H 2.175782 1.093607 0.000000 9 H 2.163011 1.095789 1.774716 0.000000 10 H 2.188035 1.095612 1.774938 1.765810 0.000000 11 H 1.095201 2.170360 2.571665 2.455592 3.087389 12 H 1.102308 2.156226 3.073789 2.513214 2.484491 13 H 2.806550 2.714589 2.778697 3.777549 2.293893 14 H 2.873245 3.439145 3.951103 4.351156 3.030449 15 H 3.506894 4.069662 4.129226 5.135781 3.887156 16 H 2.810687 4.200007 4.784178 4.870134 4.383257 17 O 3.683377 4.887725 5.668829 5.431934 4.832308 18 C 4.916595 6.136628 6.836900 6.756114 6.031190 19 H 5.557452 6.605223 7.330782 7.243570 6.318533 20 C 5.936655 7.262879 8.003460 7.752391 7.274246 21 H 5.717637 7.148914 7.836454 7.598765 7.325642 22 C 7.321801 8.638452 9.324684 9.196717 8.596227 23 H 7.428576 8.772463 9.350598 9.423261 8.764928 24 H 7.753269 8.961092 9.678768 9.538140 8.786045 25 H 8.084351 9.442787 10.152530 9.929332 9.460191 26 H 6.135259 7.382125 8.227522 7.743630 7.355466 27 H 5.062010 6.315365 6.862211 7.057955 6.259478 28 Cl 2.994583 3.387693 2.828387 4.263538 3.961335 11 12 13 14 15 11 H 0.000000 12 H 1.755086 0.000000 13 H 3.764505 3.276311 0.000000 14 H 3.855758 2.774048 1.787763 0.000000 15 H 4.274389 3.879550 1.780908 1.772854 0.000000 16 H 3.190642 2.493399 3.733450 2.480492 3.080129 17 O 4.201923 2.963370 4.403669 2.762141 3.899858 18 C 5.403463 4.300068 5.225122 3.512444 4.323059 19 H 6.188814 4.899806 5.441795 3.672247 4.598850 20 C 6.215602 5.242837 6.670116 4.991547 5.759047 21 H 5.807930 5.109158 6.795606 5.255667 5.870231 22 C 7.621914 6.690610 7.736872 6.051778 6.606957 23 H 7.708580 6.941947 7.659345 6.077514 6.333245 24 H 8.181113 7.074901 7.886916 6.152222 6.806229 25 H 8.285167 7.418785 8.722721 7.044232 7.620090 26 H 6.421728 5.291107 7.055303 5.347126 6.380595 27 H 5.515954 4.671250 5.085612 3.524104 3.852155 28 Cl 3.053424 4.007719 3.053249 3.997213 3.076695 16 17 18 19 20 16 H 0.000000 17 O 1.480891 0.000000 18 C 2.311208 1.372782 0.000000 19 H 3.191424 2.077197 1.120834 0.000000 20 C 3.323319 2.445832 1.546185 2.152452 0.000000 21 H 3.157911 2.699010 2.160113 3.061073 1.100420 22 C 4.589443 3.803205 2.582387 2.744845 1.531941 23 H 4.621228 4.135986 2.853723 3.102716 2.183653 24 H 5.094101 4.114998 2.848288 2.553393 2.182901 25 H 5.400725 4.630276 3.539416 3.758928 2.194399 26 H 3.817492 2.671716 2.158144 2.511589 1.100088 27 H 2.332929 2.087850 1.121835 1.765094 2.150631 28 Cl 4.155330 5.503990 6.284656 6.949239 7.393627 21 22 23 24 25 21 H 0.000000 22 C 2.170543 0.000000 23 H 2.536113 1.098135 0.000000 24 H 3.089576 1.098184 1.768300 0.000000 25 H 2.528406 1.096956 1.769969 1.769980 0.000000 26 H 1.758798 2.170267 3.089708 2.537673 2.525358 27 H 2.492717 2.762998 2.577889 3.127218 3.773496 28 Cl 7.063648 8.468256 8.178515 8.972685 9.299019 26 27 28 26 H 0.000000 27 H 3.059239 0.000000 28 Cl 7.969329 5.866942 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 1.264575 0.027829 1.540732 2 6 0 1.350013 -0.069649 0.039123 3 6 0 0.246693 -0.761700 -0.592815 4 1 0 0.347689 -0.872449 -1.676645 5 1 0 -0.004699 -1.716677 -0.122691 6 6 0 1.839351 1.165389 -0.697394 7 6 0 3.022731 1.933496 -0.106316 8 1 0 3.898289 1.286200 -0.004424 9 1 0 3.287857 2.770466 -0.762015 10 1 0 2.786549 2.351518 0.878490 11 1 0 2.040778 0.894363 -1.739237 12 1 0 0.958528 1.827734 -0.720473 13 1 0 2.162039 0.448548 1.996809 14 1 0 0.407884 0.687083 1.747533 15 1 0 1.054166 -0.945801 1.990481 16 1 0 -0.694351 -0.004771 -0.364163 17 8 0 -1.759399 0.935684 0.053276 18 6 0 -2.833740 0.198900 0.486257 19 1 0 -3.251061 0.579641 1.454321 20 6 0 -4.009767 0.165811 -0.517014 21 1 0 -3.643951 -0.262854 -1.462185 22 6 0 -5.229833 -0.618203 -0.023450 23 1 0 -4.972119 -1.665963 0.180716 24 1 0 -5.623202 -0.192049 0.909107 25 1 0 -6.045966 -0.616474 -0.756415 26 1 0 -4.295620 1.203839 -0.742803 27 1 0 -2.577177 -0.870620 0.707205 28 17 0 3.196437 -1.449320 -0.159681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9330876 0.3424335 0.3169694 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 618.3180660198 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= 4.05D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523058/Gau-19170.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000415 0.000238 0.000806 Ang= 0.11 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 7.55D-15 for 174. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 239 224. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1665 345. Error on total polarization charges = 0.01142 SCF Done: E(RB3LYP) = -851.192141548 A.U. after 9 cycles NFock= 9 Conv=0.30D-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 0.000158489 -0.000061563 -0.000083642 2 6 0.000007112 0.000009206 -0.000086491 3 6 -0.000005641 0.000057595 -0.000011533 4 1 0.000042074 0.000003519 -0.000011819 5 1 -0.000005611 -0.000025011 -0.000006424 6 6 0.000141173 -0.000116344 -0.000133243 7 6 -0.000285686 0.000343163 -0.000104202 8 1 -0.000072464 0.000016481 0.000090898 9 1 0.000020221 0.000090573 -0.000050678 10 1 -0.000169601 -0.000119493 0.000236091 11 1 -0.000083494 -0.000086904 -0.000030587 12 1 -0.000042756 0.000032062 0.000180335 13 1 0.000218609 -0.000033752 -0.000097270 14 1 0.000016089 -0.000008430 -0.000035814 15 1 -0.000010881 0.000004687 -0.000002621 16 1 0.000019433 -0.000007407 0.000030677 17 8 -0.000001319 0.000022860 -0.000110756 18 6 0.000027984 0.000026442 0.000111456 19 1 0.000013780 0.000013776 0.000010361 20 6 -0.000001518 -0.000047345 -0.000006738 21 1 0.000005305 -0.000012424 0.000011211 22 6 0.000005020 0.000000159 0.000010587 23 1 0.000002591 -0.000011532 0.000009841 24 1 0.000010458 -0.000002068 0.000024209 25 1 0.000004668 -0.000021053 0.000026457 26 1 -0.000027162 -0.000028845 0.000035705 27 1 -0.000017731 -0.000007538 -0.000006247 28 17 0.000030859 -0.000030815 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343163 RMS 0.000083407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151520 RMS 0.000168224 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 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02436 0.00152 0.00199 0.00258 0.00336 Eigenvalues --- 0.00344 0.00391 0.00465 0.00738 0.01566 Eigenvalues --- 0.02657 0.03006 0.03350 0.03787 0.03971 Eigenvalues --- 0.04225 0.04368 0.04453 0.04664 0.04690 Eigenvalues --- 0.04708 0.04741 0.04888 0.05003 0.05070 Eigenvalues --- 0.05236 0.05429 0.06379 0.06670 0.06888 Eigenvalues --- 0.07232 0.07846 0.08195 0.10304 0.10917 Eigenvalues --- 0.10972 0.11049 0.11596 0.12299 0.13139 Eigenvalues --- 0.13296 0.14020 0.14423 0.14840 0.15209 Eigenvalues --- 0.15975 0.16324 0.17545 0.17564 0.17926 Eigenvalues --- 0.20237 0.23425 0.23699 0.25641 0.26406 Eigenvalues --- 0.26543 0.27102 0.29800 0.29968 0.32170 Eigenvalues --- 0.32756 0.33078 0.33112 0.33272 0.33383 Eigenvalues --- 0.33576 0.33874 0.34031 0.34300 0.34495 Eigenvalues --- 0.34597 0.34899 0.34939 0.35452 0.37402 Eigenvalues --- 0.42238 0.44712 0.82632 Eigenvectors required to have negative eigenvalues: R17 R7 R10 A50 D11 1 0.64098 -0.57226 -0.28234 -0.14759 -0.12853 R5 D13 D19 D20 D21 1 0.11980 0.11156 0.09001 0.08124 0.08074 RFO step: Lambda0=3.594839612D-09 Lambda=-1.76874272D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01380903 RMS(Int)= 0.00011321 Iteration 2 RMS(Cart)= 0.00014431 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84818 0.00020 0.00000 0.00054 0.00054 2.84872 R2 2.06184 -0.00015 0.00000 -0.00009 -0.00009 2.06175 R3 2.07982 -0.00000 0.00000 -0.00010 -0.00010 2.07972 R4 2.06534 -0.00001 0.00000 -0.00002 -0.00002 2.06532 R5 2.73560 0.00004 0.00000 0.00039 0.00039 2.73599 R6 2.87041 0.00052 0.00000 0.00032 0.00032 2.87073 R7 4.37189 0.00002 0.00000 -0.00403 -0.00403 4.36786 R8 2.06764 -0.00001 0.00000 0.00001 0.00001 2.06765 R9 2.06681 0.00001 0.00000 0.00010 0.00010 2.06690 R10 2.32274 0.00000 0.00000 -0.00048 -0.00048 2.32226 R11 2.89057 0.00036 0.00000 0.00007 0.00007 2.89064 R12 2.06963 -0.00000 0.00000 0.00011 0.00011 2.06974 R13 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 R14 2.06662 0.00002 0.00000 0.00005 0.00005 2.06667 R15 2.07074 0.00001 0.00000 0.00005 0.00005 2.07079 R16 2.07041 -0.00027 0.00000 -0.00019 -0.00019 2.07022 R17 2.79848 0.00001 0.00000 0.00037 0.00037 2.79885 R18 2.59418 -0.00003 0.00000 -0.00030 -0.00030 2.59389 R19 2.11807 0.00001 0.00000 0.00016 0.00016 2.11823 R20 2.92187 -0.00005 0.00000 -0.00023 -0.00023 2.92164 R21 2.11996 -0.00000 0.00000 0.00011 0.00011 2.12008 R22 2.07949 -0.00000 0.00000 -0.00002 -0.00002 2.07947 R23 2.89495 0.00001 0.00000 -0.00000 -0.00000 2.89495 R24 2.07887 -0.00001 0.00000 -0.00009 -0.00009 2.07878 R25 2.07517 0.00000 0.00000 -0.00001 -0.00001 2.07516 R26 2.07527 -0.00000 0.00000 0.00002 0.00002 2.07529 R27 2.07295 -0.00000 0.00000 0.00000 0.00000 2.07295 A1 1.97661 0.00025 0.00000 0.00006 0.00006 1.97667 A2 1.84426 0.00003 0.00000 0.00235 0.00235 1.84661 A3 1.94258 -0.00009 0.00000 -0.00054 -0.00054 1.94204 A4 1.90789 -0.00007 0.00000 -0.00119 -0.00119 1.90670 A5 1.90694 -0.00011 0.00000 -0.00050 -0.00050 1.90645 A6 1.88225 -0.00001 0.00000 -0.00014 -0.00014 1.88211 A7 2.00715 -0.00039 0.00000 -0.00021 -0.00021 2.00694 A8 2.03618 0.00075 0.00000 0.00078 0.00078 2.03696 A9 1.74104 -0.00004 0.00000 0.00028 0.00028 1.74132 A10 2.00707 -0.00035 0.00000 -0.00050 -0.00050 2.00658 A11 1.86051 0.00011 0.00000 -0.00074 -0.00074 1.85978 A12 1.75799 -0.00003 0.00000 0.00041 0.00041 1.75840 A13 1.99375 0.00002 0.00000 -0.00021 -0.00020 1.99355 A14 1.98774 -0.00002 0.00000 -0.00067 -0.00067 1.98707 A15 1.78024 0.00004 0.00000 0.00312 0.00312 1.78336 A16 1.93759 -0.00001 0.00000 -0.00049 -0.00049 1.93710 A17 1.89365 -0.00003 0.00000 -0.00170 -0.00171 1.89195 A18 1.85643 -0.00001 0.00000 0.00019 0.00019 1.85662 A19 2.06026 0.00115 0.00000 0.00202 0.00202 2.06228 A20 1.89579 -0.00035 0.00000 -0.00054 -0.00054 1.89525 A21 1.81449 -0.00031 0.00000 0.00021 0.00021 1.81469 A22 1.92791 -0.00046 0.00000 -0.00146 -0.00146 1.92645 A23 1.90134 -0.00025 0.00000 -0.00011 -0.00011 1.90123 A24 1.85016 0.00014 0.00000 -0.00021 -0.00021 1.84995 A25 1.93711 -0.00002 0.00000 0.00009 0.00009 1.93719 A26 1.91719 -0.00008 0.00000 -0.00063 -0.00063 1.91655 A27 1.95213 0.00027 0.00000 0.00082 0.00082 1.95295 A28 1.89034 -0.00000 0.00000 0.00030 0.00030 1.89064 A29 1.89091 -0.00007 0.00000 -0.00030 -0.00030 1.89061 A30 1.87402 -0.00011 0.00000 -0.00030 -0.00030 1.87372 A31 1.88694 -0.00008 0.00000 -0.00123 -0.00123 1.88571 A32 1.96220 -0.00000 0.00000 0.00001 0.00001 1.96221 A33 1.98458 -0.00001 0.00000 -0.00002 -0.00002 1.98456 A34 1.97667 0.00000 0.00000 0.00016 0.00016 1.97683 A35 1.85928 0.00002 0.00000 0.00013 0.00013 1.85941 A36 1.81203 -0.00000 0.00000 -0.00012 -0.00012 1.81190 A37 1.85599 -0.00000 0.00000 -0.00018 -0.00018 1.85581 A38 1.88895 -0.00000 0.00000 -0.00018 -0.00018 1.88877 A39 1.99068 0.00001 0.00000 0.00027 0.00027 1.99095 A40 1.88664 -0.00002 0.00000 -0.00013 -0.00013 1.88651 A41 1.91997 -0.00000 0.00000 0.00007 0.00007 1.92004 A42 1.85216 -0.00000 0.00000 -0.00029 -0.00029 1.85186 A43 1.91993 0.00002 0.00000 0.00023 0.00023 1.92016 A44 1.94045 0.00000 0.00000 0.00006 0.00006 1.94051 A45 1.93935 0.00000 0.00000 -0.00001 -0.00001 1.93935 A46 1.95676 -0.00000 0.00000 0.00001 0.00001 1.95677 A47 1.87175 -0.00000 0.00000 -0.00002 -0.00002 1.87174 A48 1.87584 -0.00000 0.00000 -0.00002 -0.00002 1.87582 A49 1.87580 -0.00000 0.00000 -0.00003 -0.00003 1.87576 A50 3.03391 0.00008 0.00000 0.00621 0.00621 3.04011 A51 3.15376 0.00002 0.00000 0.00051 0.00051 3.15427 D1 3.02346 -0.00001 0.00000 -0.00736 -0.00736 3.01610 D2 -0.83187 -0.00016 0.00000 -0.00747 -0.00747 -0.83934 D3 1.04114 0.00004 0.00000 -0.00657 -0.00657 1.03457 D4 -1.17179 0.00006 0.00000 -0.00724 -0.00724 -1.17903 D5 1.25606 -0.00008 0.00000 -0.00736 -0.00736 1.24870 D6 3.12907 0.00011 0.00000 -0.00646 -0.00646 3.12262 D7 0.86686 0.00002 0.00000 -0.00633 -0.00633 0.86053 D8 -2.98847 -0.00013 0.00000 -0.00644 -0.00644 -2.99492 D9 -1.11546 0.00006 0.00000 -0.00554 -0.00554 -1.12100 D10 -3.08705 0.00016 0.00000 0.00303 0.00303 -3.08402 D11 -0.83535 0.00015 0.00000 0.00150 0.00150 -0.83385 D12 1.15702 0.00016 0.00000 0.00325 0.00325 1.16027 D13 0.75623 -0.00016 0.00000 0.00262 0.00262 0.75884 D14 3.00793 -0.00017 0.00000 0.00109 0.00109 3.00902 D15 -1.28289 -0.00016 0.00000 0.00284 0.00284 -1.28005 D16 -1.17562 -0.00001 0.00000 0.00282 0.00282 -1.17280 D17 1.07608 -0.00002 0.00000 0.00129 0.00129 1.07737 D18 3.06845 -0.00001 0.00000 0.00304 0.00304 3.07149 D19 0.73594 0.00018 0.00000 0.00584 0.00584 0.74178 D20 2.94705 0.00016 0.00000 0.00495 0.00495 2.95200 D21 -1.37164 0.00003 0.00000 0.00459 0.00459 -1.36705 D22 -3.11936 0.00002 0.00000 0.00584 0.00584 -3.11352 D23 -0.90825 0.00000 0.00000 0.00495 0.00495 -0.90330 D24 1.05624 -0.00013 0.00000 0.00459 0.00459 1.06083 D25 -1.12707 -0.00002 0.00000 0.00500 0.00500 -1.12207 D26 1.08404 -0.00003 0.00000 0.00412 0.00412 1.08815 D27 3.04853 -0.00016 0.00000 0.00376 0.00376 3.05229 D28 -2.36011 -0.00002 0.00000 0.01064 0.01063 -2.34948 D29 1.81481 -0.00007 0.00000 0.00933 0.00934 1.82415 D30 -0.29629 -0.00001 0.00000 0.01248 0.01248 -0.28381 D31 1.01195 0.00006 0.00000 0.02300 0.02300 1.03495 D32 3.10192 -0.00001 0.00000 0.02303 0.02303 3.12495 D33 -1.10211 -0.00002 0.00000 0.02276 0.02276 -1.07936 D34 -1.18360 0.00000 0.00000 0.02342 0.02342 -1.16019 D35 0.90637 -0.00006 0.00000 0.02344 0.02344 0.92981 D36 2.98552 -0.00008 0.00000 0.02317 0.02317 3.00869 D37 3.07410 0.00024 0.00000 0.02455 0.02455 3.09865 D38 -1.11911 0.00017 0.00000 0.02458 0.02458 -1.09454 D39 0.96004 0.00016 0.00000 0.02430 0.02430 0.98434 D40 2.33568 0.00005 0.00000 0.00093 0.00093 2.33660 D41 -1.83293 0.00007 0.00000 0.00109 0.00109 -1.83184 D42 0.28841 0.00006 0.00000 0.00097 0.00097 0.28938 D43 1.02993 0.00000 0.00000 -0.00121 -0.00121 1.02871 D44 -3.11025 0.00000 0.00000 -0.00108 -0.00108 -3.11133 D45 -0.96900 0.00002 0.00000 -0.00071 -0.00071 -0.96971 D46 -3.08212 0.00000 0.00000 -0.00112 -0.00112 -3.08323 D47 -0.93911 0.00001 0.00000 -0.00098 -0.00098 -0.94009 D48 1.20214 0.00002 0.00000 -0.00061 -0.00061 1.20153 D49 -1.15728 0.00001 0.00000 -0.00128 -0.00128 -1.15856 D50 0.98573 0.00001 0.00000 -0.00114 -0.00114 0.98458 D51 3.12698 0.00003 0.00000 -0.00077 -0.00077 3.12621 D52 -1.04682 -0.00000 0.00000 -0.00308 -0.00308 -1.04991 D53 1.03656 0.00000 0.00000 -0.00307 -0.00307 1.03349 D54 3.13605 0.00000 0.00000 -0.00311 -0.00311 3.13294 D55 1.07917 0.00000 0.00000 -0.00308 -0.00308 1.07609 D56 -3.12063 0.00000 0.00000 -0.00307 -0.00307 -3.12369 D57 -1.02114 0.00000 0.00000 -0.00311 -0.00311 -1.02425 D58 3.11339 0.00000 0.00000 -0.00327 -0.00327 3.11013 D59 -1.08641 0.00001 0.00000 -0.00325 -0.00325 -1.08966 D60 1.01308 0.00001 0.00000 -0.00329 -0.00329 1.00979 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.072289 0.001800 NO RMS Displacement 0.013790 0.001200 NO Predicted change in Energy=-8.897459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067318 -0.062452 -0.014696 2 6 0 0.007701 0.006400 1.490028 3 6 0 1.292578 0.112586 2.148818 4 1 0 1.238779 0.104406 3.241616 5 1 0 2.035313 -0.604565 1.787782 6 6 0 -1.093876 0.862437 2.091250 7 6 0 -2.491360 0.778016 1.474992 8 1 0 -2.879791 -0.243176 1.523211 9 1 0 -3.178373 1.434112 2.021213 10 1 0 -2.496081 1.099209 0.427635 11 1 0 -1.139455 0.667165 3.167996 12 1 0 -0.717880 1.893188 1.985140 13 1 0 -0.900454 -0.266533 -0.475254 14 1 0 0.425892 0.923918 -0.345882 15 1 0 0.790104 -0.810975 -0.349017 16 1 0 1.678152 1.222137 1.787718 17 8 0 2.079202 2.529395 1.218638 18 6 0 3.389246 2.435548 0.819795 19 1 0 3.556524 2.862725 -0.202947 20 6 0 4.379658 3.154628 1.764421 21 1 0 4.280934 2.712756 2.767367 22 6 0 5.839665 3.090890 1.304901 23 1 0 6.188261 2.051996 1.233702 24 1 0 5.962114 3.544105 0.312109 25 1 0 6.512461 3.617724 1.992728 26 1 0 4.060441 4.202977 1.860097 27 1 0 3.750501 1.377173 0.730420 28 17 0 -0.794301 -2.112410 1.948157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507478 0.000000 3 C 2.492528 1.447822 0.000000 4 H 3.464640 2.143179 1.094152 0.000000 5 H 2.723199 2.138491 1.093759 1.802981 0.000000 6 C 2.576587 1.519125 2.502150 2.709102 3.469295 7 C 3.077725 2.615516 3.900645 4.181943 4.743431 8 H 3.329155 2.898448 4.233984 4.476198 4.935468 9 H 4.113288 3.531514 4.663917 4.771659 5.602965 10 H 2.848882 2.931184 4.276662 4.780931 5.028556 11 H 3.481116 2.137323 2.694636 2.445018 3.688012 12 H 2.905238 2.081243 2.690590 2.933767 3.722605 13 H 1.091030 2.182103 3.440767 4.304537 3.722140 14 H 1.100539 2.094586 2.762776 3.768624 3.078801 15 H 1.092921 2.159246 2.710097 3.732543 2.481745 16 H 2.737454 2.087353 1.228886 1.885786 1.861291 17 O 3.505205 3.275709 2.706469 3.267923 3.185523 18 C 4.239291 4.217205 3.399775 3.990483 3.465895 19 H 4.557045 4.859928 4.268432 4.984504 4.277755 20 C 5.666669 5.394501 4.351073 4.620723 4.430354 21 H 5.761616 5.216941 4.009209 4.035234 4.123957 22 C 6.708569 6.600012 5.500772 5.817053 5.325661 23 H 6.595099 6.515326 5.344759 5.685261 4.960978 24 H 6.918286 7.025516 6.078930 6.536317 5.899902 25 H 7.688518 7.456961 6.289477 6.458703 6.157482 26 H 6.136266 5.845760 4.947294 5.164171 5.217168 27 H 4.024122 4.057656 3.106834 3.772902 2.826159 28 Cl 2.966059 2.311373 3.057113 3.274252 3.210301 6 7 8 9 10 6 C 0.000000 7 C 1.529661 0.000000 8 H 2.175900 1.093635 0.000000 9 H 2.162601 1.095813 1.774952 0.000000 10 H 2.188574 1.095511 1.774688 1.765552 0.000000 11 H 1.095258 2.169377 2.561798 2.461809 3.088151 12 H 1.102306 2.156175 3.074295 2.503213 2.493637 13 H 2.810503 2.724981 2.812860 3.783312 2.286150 14 H 2.872819 3.441981 3.972802 4.342138 3.027703 15 H 3.507790 4.076752 4.158817 5.138795 3.879562 16 H 2.811700 4.204744 4.794992 4.866753 4.391943 17 O 3.688987 4.901335 5.689598 5.430089 4.858429 18 C 4.918299 6.144772 6.853553 6.751289 6.047865 19 H 5.557941 6.613501 7.352033 7.235099 6.335744 20 C 5.943108 7.276190 8.018906 7.755640 7.299831 21 H 5.724456 7.160826 7.846110 7.604797 7.348865 22 C 7.325186 8.647792 9.337696 9.196903 8.615164 23 H 7.428321 8.775936 9.358482 9.419967 8.773559 24 H 7.755236 8.970216 9.694821 9.535282 8.805222 25 H 8.090592 9.455199 10.165697 9.933842 9.484000 26 H 6.146513 7.403024 8.249157 7.751967 7.394140 27 H 5.058142 6.314603 6.871304 7.048311 6.260091 28 Cl 2.993315 3.385035 2.832646 4.273986 3.939866 11 12 13 14 15 11 H 0.000000 12 H 1.754994 0.000000 13 H 3.768578 3.278912 0.000000 14 H 3.855330 2.771528 1.786926 0.000000 15 H 4.275216 3.877474 1.780545 1.772713 0.000000 16 H 3.186231 2.496048 3.739838 2.491855 3.080229 17 O 4.198529 2.969167 4.423216 2.785447 3.908630 18 C 5.399107 4.303565 5.232583 3.524954 4.319905 19 H 6.183523 4.898802 5.452620 3.685141 4.601140 20 C 6.214346 5.255934 6.678329 5.006168 5.751307 21 H 5.807371 5.125594 6.799819 5.268170 5.857852 22 C 7.619297 6.700643 7.737600 6.060511 6.592273 23 H 7.704198 6.948716 7.651535 6.080505 6.312028 24 H 8.177112 7.081446 7.888964 6.160202 6.793637 25 H 8.284857 7.433163 8.725233 7.054928 7.605427 26 H 6.422732 5.308777 7.073957 5.369220 6.380831 27 H 5.509769 4.669799 5.078071 3.523761 3.836291 28 Cl 3.055024 4.006498 3.048188 3.996345 3.079137 16 17 18 19 20 16 H 0.000000 17 O 1.481086 0.000000 18 C 2.310214 1.372625 0.000000 19 H 3.191012 2.077136 1.120920 0.000000 20 C 3.321626 2.445586 1.546063 2.152509 0.000000 21 H 3.155334 2.698112 2.159859 3.061050 1.100408 22 C 4.587324 3.803130 2.582509 2.745614 1.531941 23 H 4.619164 4.136726 2.855330 3.106007 2.183691 24 H 5.091296 4.114418 2.847155 2.552729 2.182904 25 H 5.399204 4.630060 3.539461 3.758800 2.194409 26 H 3.816536 2.671639 2.157901 2.511246 1.100040 27 H 2.331641 2.087873 1.121896 1.765124 2.150429 28 Cl 4.154271 5.507774 6.281656 6.950460 7.385479 21 22 23 24 25 21 H 0.000000 22 C 2.170584 0.000000 23 H 2.535079 1.098129 0.000000 24 H 3.089628 1.098195 1.768294 0.000000 25 H 2.529574 1.096957 1.769952 1.769967 0.000000 26 H 1.758555 2.170396 3.089775 2.539043 2.524384 27 H 2.492848 2.762510 2.579021 3.124389 3.773845 28 Cl 7.050627 8.455627 8.161427 8.962252 9.285752 26 27 28 26 H 0.000000 27 H 3.058987 0.000000 28 Cl 7.966203 5.857927 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 1.265850 0.025224 1.544285 2 6 0 1.350282 -0.067935 0.042059 3 6 0 0.243334 -0.753177 -0.591424 4 1 0 0.344818 -0.863626 -1.675246 5 1 0 -0.012534 -1.707677 -0.122629 6 6 0 1.844666 1.166823 -0.691901 7 6 0 3.036651 1.925825 -0.106282 8 1 0 3.915580 1.279102 -0.033685 9 1 0 3.287294 2.776903 -0.749439 10 1 0 2.818021 2.323069 0.890985 11 1 0 2.039208 0.898050 -1.735694 12 1 0 0.968307 1.835250 -0.708644 13 1 0 2.168116 0.433655 2.001939 14 1 0 0.417373 0.693418 1.755917 15 1 0 1.044922 -0.947880 1.990083 16 1 0 -0.695601 0.006673 -0.365171 17 8 0 -1.763871 0.948096 0.042432 18 6 0 -2.834437 0.211066 0.483766 19 1 0 -3.253673 0.600737 1.447539 20 6 0 -4.010090 0.160598 -0.519033 21 1 0 -3.641557 -0.275923 -1.459528 22 6 0 -5.225913 -0.624951 -0.017505 23 1 0 -4.963200 -1.669837 0.194826 24 1 0 -5.620032 -0.193026 0.912088 25 1 0 -6.043009 -0.632888 -0.749356 26 1 0 -4.301450 1.194526 -0.756080 27 1 0 -2.572747 -0.854674 0.716934 28 17 0 3.187592 -1.455380 -0.162240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9287534 0.3425685 0.3169895 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 618.2522190334 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= 4.06D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523058/Gau-19170.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000082 -0.000067 0.000552 Ang= 0.06 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= 12916875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 177. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1698 211. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 177. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1492 553. Error on total polarization charges = 0.01139 SCF Done: E(RB3LYP) = -851.192150145 A.U. after 9 cycles NFock= 9 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 0.000093744 -0.000061444 -0.000064958 2 6 -0.000000924 -0.000017844 -0.000036520 3 6 0.000012585 0.000056744 -0.000057141 4 1 0.000016723 0.000009851 -0.000009424 5 1 -0.000009528 -0.000015207 0.000010214 6 6 0.000082102 -0.000131408 -0.000094739 7 6 -0.000220982 0.000269507 -0.000095050 8 1 -0.000040557 0.000028870 0.000008426 9 1 0.000004284 0.000027067 -0.000006706 10 1 -0.000138121 -0.000045583 0.000194314 11 1 -0.000066029 -0.000024591 -0.000020819 12 1 0.000009222 0.000024153 0.000098372 13 1 0.000145941 -0.000004696 -0.000079935 14 1 0.000063446 0.000049729 0.000021694 15 1 -0.000016414 -0.000007710 -0.000008640 16 1 0.000024251 -0.000022370 0.000060148 17 8 -0.000058617 0.000006997 -0.000133573 18 6 0.000016829 -0.000034834 0.000056269 19 1 0.000030876 0.000012768 0.000025767 20 6 0.000021959 -0.000033276 0.000019331 21 1 0.000017506 -0.000019166 0.000018246 22 6 -0.000000631 0.000008821 0.000008871 23 1 -0.000002407 -0.000010846 0.000001167 24 1 0.000009676 0.000007059 0.000028326 25 1 0.000006227 -0.000028280 0.000031749 26 1 -0.000032759 0.000003109 0.000033730 27 1 -0.000029066 -0.000016180 -0.000005949 28 17 0.000060665 -0.000031242 -0.000003166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269507 RMS 0.000064466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000903471 RMS 0.000129827 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 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02441 0.00176 0.00202 0.00248 0.00342 Eigenvalues --- 0.00343 0.00380 0.00434 0.00750 0.01567 Eigenvalues --- 0.02679 0.03009 0.03350 0.03792 0.03971 Eigenvalues --- 0.04223 0.04369 0.04459 0.04664 0.04690 Eigenvalues --- 0.04708 0.04742 0.04888 0.05003 0.05071 Eigenvalues --- 0.05237 0.05429 0.06380 0.06668 0.06889 Eigenvalues --- 0.07248 0.07854 0.08194 0.10305 0.10917 Eigenvalues --- 0.10972 0.11051 0.11597 0.12299 0.13140 Eigenvalues --- 0.13296 0.14030 0.14423 0.14844 0.15210 Eigenvalues --- 0.15975 0.16325 0.17545 0.17564 0.17926 Eigenvalues --- 0.20240 0.23424 0.23700 0.25642 0.26406 Eigenvalues --- 0.26538 0.27103 0.29803 0.29970 0.32170 Eigenvalues --- 0.32756 0.33078 0.33112 0.33272 0.33384 Eigenvalues --- 0.33576 0.33874 0.34031 0.34300 0.34495 Eigenvalues --- 0.34597 0.34899 0.34940 0.35452 0.37402 Eigenvalues --- 0.42239 0.44711 0.82390 Eigenvectors required to have negative eigenvalues: R17 R7 R10 A50 D11 1 -0.64004 0.57344 0.28210 0.14646 0.12740 R5 D13 D19 D20 D21 1 -0.11986 -0.11263 -0.09431 -0.08572 -0.08470 RFO step: Lambda0=7.753095113D-08 Lambda=-5.83857814D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00390064 RMS(Int)= 0.00000761 Iteration 2 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84872 0.00010 0.00000 -0.00016 -0.00016 2.84856 R2 2.06175 -0.00010 0.00000 0.00000 0.00000 2.06175 R3 2.07972 0.00005 0.00000 0.00020 0.00020 2.07991 R4 2.06532 0.00000 0.00000 0.00002 0.00002 2.06534 R5 2.73599 -0.00002 0.00000 -0.00040 -0.00040 2.73559 R6 2.87073 0.00038 0.00000 -0.00006 -0.00006 2.87067 R7 4.36786 0.00001 0.00000 0.00213 0.00213 4.36999 R8 2.06765 -0.00000 0.00000 -0.00003 -0.00003 2.06762 R9 2.06690 -0.00000 0.00000 -0.00004 -0.00004 2.06686 R10 2.32226 -0.00005 0.00000 0.00095 0.00095 2.32321 R11 2.89064 0.00028 0.00000 0.00003 0.00003 2.89067 R12 2.06974 -0.00001 0.00000 0.00001 0.00001 2.06975 R13 2.08306 0.00002 0.00000 0.00006 0.00006 2.08312 R14 2.06667 -0.00000 0.00000 0.00001 0.00001 2.06668 R15 2.07079 0.00001 0.00000 0.00001 0.00001 2.07080 R16 2.07022 -0.00021 0.00000 -0.00011 -0.00011 2.07010 R17 2.79885 -0.00001 0.00000 -0.00175 -0.00175 2.79709 R18 2.59389 -0.00001 0.00000 0.00025 0.00025 2.59413 R19 2.11823 -0.00000 0.00000 -0.00021 -0.00021 2.11803 R20 2.92164 0.00000 0.00000 -0.00013 -0.00013 2.92151 R21 2.12008 0.00001 0.00000 -0.00013 -0.00013 2.11995 R22 2.07947 0.00000 0.00000 0.00001 0.00001 2.07948 R23 2.89495 -0.00000 0.00000 -0.00003 -0.00003 2.89492 R24 2.07878 0.00002 0.00000 0.00007 0.00007 2.07885 R25 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 R26 2.07529 -0.00000 0.00000 -0.00001 -0.00001 2.07528 R27 2.07295 0.00000 0.00000 -0.00000 -0.00000 2.07295 A1 1.97667 0.00020 0.00000 0.00057 0.00057 1.97724 A2 1.84661 -0.00008 0.00000 -0.00131 -0.00131 1.84530 A3 1.94204 -0.00005 0.00000 -0.00005 -0.00005 1.94199 A4 1.90670 -0.00001 0.00000 0.00078 0.00078 1.90748 A5 1.90645 -0.00008 0.00000 -0.00007 -0.00007 1.90637 A6 1.88211 0.00002 0.00000 0.00006 0.00006 1.88216 A7 2.00694 -0.00032 0.00000 -0.00049 -0.00049 2.00644 A8 2.03696 0.00055 0.00000 0.00061 0.00061 2.03756 A9 1.74132 -0.00000 0.00000 0.00027 0.00027 1.74159 A10 2.00658 -0.00025 0.00000 -0.00048 -0.00048 2.00609 A11 1.85978 0.00007 0.00000 0.00034 0.00034 1.86011 A12 1.75840 -0.00001 0.00000 -0.00002 -0.00002 1.75838 A13 1.99355 0.00004 0.00000 0.00047 0.00047 1.99402 A14 1.98707 0.00004 0.00000 0.00068 0.00068 1.98775 A15 1.78336 -0.00012 0.00000 -0.00161 -0.00161 1.78174 A16 1.93710 -0.00003 0.00000 0.00017 0.00017 1.93727 A17 1.89195 0.00005 0.00000 0.00062 0.00062 1.89256 A18 1.85662 0.00002 0.00000 -0.00055 -0.00055 1.85607 A19 2.06228 0.00090 0.00000 0.00119 0.00119 2.06347 A20 1.89525 -0.00028 0.00000 -0.00033 -0.00033 1.89492 A21 1.81469 -0.00025 0.00000 -0.00051 -0.00051 1.81418 A22 1.92645 -0.00034 0.00000 -0.00041 -0.00041 1.92605 A23 1.90123 -0.00020 0.00000 0.00013 0.00013 1.90135 A24 1.84995 0.00011 0.00000 -0.00020 -0.00020 1.84975 A25 1.93719 0.00001 0.00000 0.00016 0.00016 1.93736 A26 1.91655 -0.00007 0.00000 -0.00030 -0.00030 1.91626 A27 1.95295 0.00021 0.00000 0.00036 0.00036 1.95331 A28 1.89064 -0.00001 0.00000 0.00002 0.00002 1.89066 A29 1.89061 -0.00007 0.00000 -0.00025 -0.00025 1.89037 A30 1.87372 -0.00008 0.00000 -0.00002 -0.00002 1.87370 A31 1.88571 -0.00008 0.00000 -0.00084 -0.00084 1.88487 A32 1.96221 0.00001 0.00000 -0.00026 -0.00026 1.96194 A33 1.98456 -0.00003 0.00000 -0.00035 -0.00035 1.98421 A34 1.97683 0.00000 0.00000 -0.00008 -0.00008 1.97675 A35 1.85941 0.00000 0.00000 0.00016 0.00016 1.85958 A36 1.81190 -0.00000 0.00000 0.00021 0.00021 1.81211 A37 1.85581 0.00002 0.00000 0.00041 0.00041 1.85621 A38 1.88877 -0.00000 0.00000 0.00006 0.00006 1.88882 A39 1.99095 0.00001 0.00000 0.00016 0.00016 1.99111 A40 1.88651 -0.00001 0.00000 -0.00037 -0.00037 1.88614 A41 1.92004 -0.00000 0.00000 -0.00005 -0.00005 1.91999 A42 1.85186 -0.00000 0.00000 -0.00003 -0.00003 1.85183 A43 1.92016 0.00001 0.00000 0.00021 0.00021 1.92037 A44 1.94051 -0.00000 0.00000 -0.00000 -0.00000 1.94051 A45 1.93935 0.00000 0.00000 0.00003 0.00003 1.93938 A46 1.95677 0.00000 0.00000 -0.00004 -0.00004 1.95673 A47 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87174 A48 1.87582 -0.00000 0.00000 -0.00002 -0.00002 1.87580 A49 1.87576 0.00000 0.00000 0.00003 0.00003 1.87579 A50 3.04011 -0.00011 0.00000 -0.00348 -0.00349 3.03663 A51 3.15427 0.00003 0.00000 0.00157 0.00157 3.15584 D1 3.01610 0.00002 0.00000 0.00167 0.00167 3.01777 D2 -0.83934 -0.00011 0.00000 0.00098 0.00098 -0.83837 D3 1.03457 0.00006 0.00000 0.00131 0.00131 1.03588 D4 -1.17903 0.00007 0.00000 0.00209 0.00209 -1.17694 D5 1.24870 -0.00006 0.00000 0.00140 0.00140 1.25010 D6 3.12262 0.00011 0.00000 0.00173 0.00173 3.12435 D7 0.86053 0.00002 0.00000 0.00138 0.00138 0.86191 D8 -2.99492 -0.00011 0.00000 0.00069 0.00069 -2.99423 D9 -1.12100 0.00006 0.00000 0.00102 0.00102 -1.11998 D10 -3.08402 0.00007 0.00000 -0.00206 -0.00206 -3.08608 D11 -0.83385 0.00010 0.00000 -0.00074 -0.00074 -0.83459 D12 1.16027 0.00007 0.00000 -0.00203 -0.00203 1.15824 D13 0.75884 -0.00013 0.00000 -0.00184 -0.00184 0.75701 D14 3.00902 -0.00010 0.00000 -0.00052 -0.00052 3.00850 D15 -1.28005 -0.00013 0.00000 -0.00180 -0.00180 -1.28186 D16 -1.17280 -0.00004 0.00000 -0.00177 -0.00177 -1.17458 D17 1.07737 -0.00002 0.00000 -0.00045 -0.00045 1.07692 D18 3.07149 -0.00004 0.00000 -0.00174 -0.00174 3.06974 D19 0.74178 0.00014 0.00000 0.00116 0.00116 0.74294 D20 2.95200 0.00014 0.00000 0.00127 0.00127 2.95327 D21 -1.36705 0.00003 0.00000 0.00067 0.00067 -1.36638 D22 -3.11352 -0.00002 0.00000 0.00047 0.00047 -3.11306 D23 -0.90330 -0.00002 0.00000 0.00057 0.00057 -0.90273 D24 1.06083 -0.00013 0.00000 -0.00003 -0.00003 1.06081 D25 -1.12207 -0.00005 0.00000 0.00065 0.00065 -1.12142 D26 1.08815 -0.00004 0.00000 0.00076 0.00076 1.08891 D27 3.05229 -0.00015 0.00000 0.00016 0.00016 3.05245 D28 -2.34948 -0.00001 0.00000 -0.00195 -0.00196 -2.35144 D29 1.82415 -0.00002 0.00000 -0.00206 -0.00206 1.82209 D30 -0.28381 -0.00004 0.00000 -0.00288 -0.00288 -0.28668 D31 1.03495 0.00002 0.00000 0.00811 0.00810 1.04306 D32 3.12495 -0.00003 0.00000 0.00805 0.00805 3.13300 D33 -1.07936 -0.00004 0.00000 0.00806 0.00806 -1.07130 D34 -1.16019 -0.00003 0.00000 0.00794 0.00794 -1.15225 D35 0.92981 -0.00008 0.00000 0.00788 0.00788 0.93769 D36 3.00869 -0.00009 0.00000 0.00789 0.00789 3.01658 D37 3.09865 0.00014 0.00000 0.00834 0.00834 3.10699 D38 -1.09454 0.00009 0.00000 0.00828 0.00828 -1.08626 D39 0.98434 0.00008 0.00000 0.00829 0.00829 0.99263 D40 2.33660 0.00006 0.00000 0.00515 0.00515 2.34176 D41 -1.83184 0.00005 0.00000 0.00491 0.00491 -1.82693 D42 0.28938 0.00005 0.00000 0.00512 0.00512 0.29450 D43 1.02871 0.00001 0.00000 0.00130 0.00130 1.03001 D44 -3.11133 0.00002 0.00000 0.00138 0.00138 -3.10995 D45 -0.96971 0.00002 0.00000 0.00149 0.00149 -0.96822 D46 -3.08323 0.00001 0.00000 0.00085 0.00085 -3.08238 D47 -0.94009 0.00001 0.00000 0.00094 0.00094 -0.93915 D48 1.20153 0.00002 0.00000 0.00104 0.00104 1.20257 D49 -1.15856 0.00002 0.00000 0.00133 0.00133 -1.15723 D50 0.98458 0.00002 0.00000 0.00142 0.00142 0.98600 D51 3.12621 0.00002 0.00000 0.00152 0.00152 3.12773 D52 -1.04991 0.00001 0.00000 -0.00040 -0.00040 -1.05031 D53 1.03349 0.00001 0.00000 -0.00038 -0.00038 1.03312 D54 3.13294 0.00001 0.00000 -0.00035 -0.00035 3.13259 D55 1.07609 0.00001 0.00000 -0.00025 -0.00025 1.07584 D56 -3.12369 0.00001 0.00000 -0.00023 -0.00023 -3.12392 D57 -1.02425 0.00001 0.00000 -0.00020 -0.00020 -1.02444 D58 3.11013 0.00001 0.00000 -0.00019 -0.00019 3.10994 D59 -1.08966 0.00001 0.00000 -0.00017 -0.00017 -1.08982 D60 1.00979 0.00001 0.00000 -0.00014 -0.00014 1.00965 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.014580 0.001800 NO RMS Displacement 0.003902 0.001200 NO Predicted change in Energy=-2.880527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070767 -0.059349 -0.014706 2 6 0 0.009209 0.006917 1.489970 3 6 0 1.293335 0.112650 2.149836 4 1 0 1.239031 0.104713 3.242595 5 1 0 2.036978 -0.603717 1.789178 6 6 0 -1.092701 0.861851 2.092065 7 6 0 -2.490678 0.778994 1.476679 8 1 0 -2.883030 -0.240401 1.530926 9 1 0 -3.174872 1.440883 2.019454 10 1 0 -2.494908 1.093999 0.427504 11 1 0 -1.138056 0.665066 3.168552 12 1 0 -0.716288 1.892645 1.987531 13 1 0 -0.896354 -0.261507 -0.477483 14 1 0 0.431426 0.927573 -0.342309 15 1 0 0.793390 -0.807911 -0.349326 16 1 0 1.678190 1.222686 1.787746 17 8 0 2.077020 2.527028 1.212858 18 6 0 3.387976 2.432811 0.816655 19 1 0 3.557062 2.859501 -0.205873 20 6 0 4.376092 3.152626 1.763016 21 1 0 4.276132 2.710548 2.765753 22 6 0 5.836966 3.090530 1.306080 23 1 0 6.186902 2.052035 1.235657 24 1 0 5.960665 3.543749 0.313451 25 1 0 6.507904 3.618224 1.995060 26 1 0 4.055315 4.200581 1.858223 27 1 0 3.749179 1.374380 0.728575 28 17 0 -0.793378 -2.113723 1.944273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507392 0.000000 3 C 2.491887 1.447613 0.000000 4 H 3.464357 2.143297 1.094136 0.000000 5 H 2.723292 2.138748 1.093737 1.803057 0.000000 6 C 2.576966 1.519091 2.501561 2.708127 3.469081 7 C 3.080268 2.616432 3.900758 4.181368 4.744387 8 H 3.338664 2.903083 4.236711 4.476639 4.940159 9 H 4.113718 3.531994 4.663269 4.771160 5.603284 10 H 2.847534 2.929366 4.275542 4.779720 5.027363 11 H 3.481259 2.137057 2.693438 2.443362 3.686912 12 H 2.904943 2.080837 2.689481 2.931749 3.721779 13 H 1.091032 2.182422 3.440572 4.304993 3.722807 14 H 1.100642 2.093590 2.760031 3.765748 3.076667 15 H 1.092931 2.159142 2.709831 3.732743 2.482217 16 H 2.734275 2.086208 1.229391 1.886613 1.861312 17 O 3.495900 3.271635 2.705792 3.269506 3.183601 18 C 4.231536 4.213594 3.398240 3.990387 3.462874 19 H 4.550877 4.858022 4.268374 4.985384 4.276069 20 C 5.657994 5.388850 4.346777 4.617367 4.425184 21 H 5.752251 5.209979 4.003187 4.030104 4.117265 22 C 6.701886 6.595850 5.497661 5.814310 5.321725 23 H 6.590027 6.512378 5.342652 5.683422 4.957951 24 H 6.912373 7.022336 6.076900 6.534576 5.896997 25 H 7.681174 7.451825 6.285279 6.454621 6.152752 26 H 6.126295 5.838955 4.942140 5.159853 5.211500 27 H 4.017308 4.054263 3.105336 3.772690 2.823009 28 Cl 2.967288 2.312499 3.058327 3.276855 3.211710 6 7 8 9 10 6 C 0.000000 7 C 1.529675 0.000000 8 H 2.176031 1.093640 0.000000 9 H 2.162403 1.095821 1.774978 0.000000 10 H 2.188799 1.095452 1.774487 1.765498 0.000000 11 H 1.095265 2.169101 2.558637 2.463928 3.088426 12 H 1.102339 2.156305 3.074597 2.499949 2.497000 13 H 2.811238 2.728234 2.825073 3.784768 2.282931 14 H 2.872883 3.445212 3.982310 4.341290 3.030468 15 H 3.507967 4.078929 4.168151 5.139581 3.877322 16 H 2.810810 4.203938 4.797011 4.863488 4.391078 17 O 3.686862 4.897866 5.688755 5.423346 4.855191 18 C 4.916406 6.142419 6.854324 6.745489 6.045839 19 H 5.558005 6.613218 7.355314 7.230733 6.335969 20 C 5.938318 7.271083 8.016317 7.746798 7.296038 21 H 5.718034 7.154183 7.841333 7.595162 7.343543 22 C 7.321548 8.644187 9.337237 9.189312 8.612674 23 H 7.425806 8.773774 9.359814 9.414385 8.771816 24 H 7.752807 8.967841 9.696029 9.528407 8.804033 25 H 8.085555 9.450102 10.163368 9.924594 9.480483 26 H 6.140348 7.396138 8.244397 7.740642 7.389399 27 H 5.056243 6.312682 6.872953 7.043669 6.257625 28 Cl 2.994240 3.386338 2.836695 4.279298 3.935134 11 12 13 14 15 11 H 0.000000 12 H 1.754892 0.000000 13 H 3.769685 3.278580 0.000000 14 H 3.854650 2.770698 1.787506 0.000000 15 H 4.274998 3.877245 1.780510 1.772842 0.000000 16 H 3.185719 2.494451 3.736625 2.485689 3.077868 17 O 4.198613 2.967344 4.412950 2.772144 3.899992 18 C 5.398268 4.302059 5.223947 3.514275 4.312037 19 H 6.184369 4.899730 5.444940 3.677032 4.594384 20 C 6.210419 5.250742 6.668944 4.994361 5.743133 21 H 5.801696 5.118482 6.790162 5.255552 5.849168 22 C 7.615944 6.696599 7.730126 6.051069 6.586036 23 H 7.701608 6.945844 7.645903 6.072882 6.307252 24 H 8.174977 7.078869 7.881894 6.151983 6.788000 25 H 8.280032 7.427424 8.717156 7.044607 7.598847 26 H 6.417782 5.302026 7.062915 5.356071 6.371688 27 H 5.508328 4.668400 5.070668 3.514814 3.828962 28 Cl 3.056031 4.007343 3.050608 3.997259 3.079541 16 17 18 19 20 16 H 0.000000 17 O 1.480159 0.000000 18 C 2.308849 1.372756 0.000000 19 H 3.191213 2.076983 1.120811 0.000000 20 C 3.317220 2.445358 1.545996 2.152499 0.000000 21 H 3.149529 2.698381 2.159848 3.061015 1.100412 22 C 4.584349 3.803080 2.582573 2.745421 1.531927 23 H 4.617477 4.137302 2.855615 3.105812 2.183676 24 H 5.089250 4.114043 2.847126 2.552489 2.182908 25 H 5.395156 4.629825 3.539463 3.758622 2.194368 26 H 3.810977 2.670379 2.157595 2.511422 1.100078 27 H 2.331061 2.087880 1.121829 1.765131 2.150638 28 Cl 4.155090 5.505517 6.279029 6.948555 7.381781 21 22 23 24 25 21 H 0.000000 22 C 2.170538 0.000000 23 H 2.534931 1.098129 0.000000 24 H 3.089605 1.098190 1.768292 0.000000 25 H 2.529555 1.096956 1.769939 1.769979 0.000000 26 H 1.758570 2.170565 3.089903 2.539313 2.524492 27 H 2.492613 2.763610 2.580473 3.125566 3.774836 28 Cl 7.046159 8.452987 8.159655 8.960115 9.282592 26 27 28 26 H 0.000000 27 H 3.058960 0.000000 28 Cl 7.961637 5.854878 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 1.260928 0.024854 1.542957 2 6 0 1.348536 -0.067907 0.040975 3 6 0 0.242672 -0.752781 -0.594317 4 1 0 0.344564 -0.861663 -1.678244 5 1 0 -0.014272 -1.707664 -0.126943 6 6 0 1.843727 1.166803 -0.692451 7 6 0 3.035163 1.926859 -0.107047 8 1 0 3.916795 1.283080 -0.041314 9 1 0 3.280089 2.782327 -0.746585 10 1 0 2.819217 2.317885 0.893193 11 1 0 2.039018 0.897741 -1.736038 12 1 0 0.966975 1.834741 -0.710172 13 1 0 2.161403 0.434478 2.003071 14 1 0 0.410455 0.691620 1.751601 15 1 0 1.040241 -0.948630 1.988068 16 1 0 -0.696097 0.007622 -0.366498 17 8 0 -1.761377 0.947958 0.048010 18 6 0 -2.832320 0.209220 0.485967 19 1 0 -3.252951 0.596470 1.449982 20 6 0 -4.006255 0.161219 -0.518861 21 1 0 -3.636432 -0.273796 -1.459552 22 6 0 -5.223503 -0.624411 -0.020974 23 1 0 -4.961966 -1.669954 0.189562 24 1 0 -5.618817 -0.194153 0.908879 25 1 0 -6.039376 -0.630160 -0.754207 26 1 0 -4.296239 1.195910 -0.754437 27 1 0 -2.570365 -0.856887 0.716827 28 17 0 3.187358 -1.455634 -0.160515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282331 0.3429403 0.3173006 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 618.3544925213 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= 4.06D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523058/Gau-19170.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000264 0.000095 -0.000021 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12954252. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 161. Iteration 1 A*A^-1 deviation from orthogonality is 4.85D-15 for 1224 457. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 161. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 1494 551. Error on total polarization charges = 0.01140 SCF Done: E(RB3LYP) = -851.192154528 A.U. after 8 cycles NFock= 8 Conv=0.63D-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 0.000098455 -0.000017591 -0.000058640 2 6 0.000001034 -0.000030382 -0.000029467 3 6 0.000022060 0.000062457 0.000000799 4 1 0.000008488 -0.000000828 -0.000007766 5 1 -0.000020218 -0.000019756 -0.000016051 6 6 0.000081754 -0.000096100 -0.000056512 7 6 -0.000177117 0.000216949 -0.000081892 8 1 -0.000017130 0.000023377 -0.000006390 9 1 -0.000002912 0.000007927 0.000002579 10 1 -0.000122599 -0.000005997 0.000168886 11 1 -0.000078065 -0.000001117 -0.000011571 12 1 -0.000034372 0.000023101 0.000066171 13 1 0.000131477 0.000013561 -0.000059601 14 1 0.000014822 -0.000039305 -0.000006948 15 1 -0.000013605 0.000001424 -0.000006478 16 1 0.000043760 -0.000003274 0.000001017 17 8 -0.000058212 -0.000022206 -0.000120501 18 6 0.000029412 0.000015622 0.000074057 19 1 0.000022110 0.000010954 0.000018760 20 6 0.000010927 -0.000011159 0.000030600 21 1 0.000022630 -0.000012931 0.000015632 22 6 0.000001387 0.000005216 0.000010925 23 1 -0.000003382 -0.000011112 -0.000001376 24 1 0.000009429 0.000010003 0.000027489 25 1 0.000006695 -0.000028933 0.000030769 26 1 0.000003605 -0.000020316 0.000030876 27 1 -0.000014607 -0.000011263 -0.000002889 28 17 0.000034172 -0.000058319 -0.000012480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216949 RMS 0.000053951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000724996 RMS 0.000106351 Search for a saddle point. Step number 11 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02455 0.00135 0.00197 0.00231 0.00344 Eigenvalues --- 0.00353 0.00385 0.00416 0.00737 0.01567 Eigenvalues --- 0.02693 0.03031 0.03351 0.03848 0.03972 Eigenvalues --- 0.04237 0.04371 0.04466 0.04664 0.04688 Eigenvalues --- 0.04708 0.04743 0.04888 0.05003 0.05071 Eigenvalues --- 0.05245 0.05431 0.06382 0.06677 0.06892 Eigenvalues --- 0.07263 0.07857 0.08194 0.10305 0.10922 Eigenvalues --- 0.10973 0.11050 0.11611 0.12299 0.13144 Eigenvalues --- 0.13297 0.14037 0.14423 0.14846 0.15210 Eigenvalues --- 0.15975 0.16326 0.17545 0.17565 0.17923 Eigenvalues --- 0.20245 0.23420 0.23701 0.25642 0.26406 Eigenvalues --- 0.26517 0.27103 0.29803 0.29970 0.32170 Eigenvalues --- 0.32756 0.33078 0.33112 0.33272 0.33386 Eigenvalues --- 0.33576 0.33873 0.34031 0.34300 0.34495 Eigenvalues --- 0.34596 0.34899 0.34939 0.35452 0.37404 Eigenvalues --- 0.42239 0.44708 0.81563 Eigenvectors required to have negative eigenvalues: R17 R7 R10 A50 D11 1 -0.64124 0.57304 0.28280 0.14704 0.12764 R5 D13 D19 D20 D21 1 -0.11962 -0.11172 -0.08863 -0.08032 -0.07943 RFO step: Lambda0=2.149789141D-08 Lambda=-1.05727675D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01458060 RMS(Int)= 0.00010329 Iteration 2 RMS(Cart)= 0.00016322 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84856 0.00010 0.00000 0.00025 0.00025 2.84881 R2 2.06175 -0.00010 0.00000 -0.00014 -0.00014 2.06161 R3 2.07991 -0.00004 0.00000 -0.00039 -0.00039 2.07952 R4 2.06534 -0.00000 0.00000 -0.00003 -0.00003 2.06531 R5 2.73559 0.00004 0.00000 0.00043 0.00043 2.73603 R6 2.87067 0.00038 0.00000 0.00038 0.00038 2.87105 R7 4.36999 0.00004 0.00000 -0.00013 -0.00013 4.36986 R8 2.06762 -0.00000 0.00000 -0.00001 -0.00001 2.06761 R9 2.06686 0.00000 0.00000 0.00005 0.00005 2.06691 R10 2.32321 0.00002 0.00000 -0.00032 -0.00032 2.32289 R11 2.89067 0.00023 0.00000 0.00020 0.00020 2.89086 R12 2.06975 -0.00000 0.00000 0.00010 0.00010 2.06985 R13 2.08312 0.00000 0.00000 0.00004 0.00004 2.08316 R14 2.06668 -0.00001 0.00000 -0.00006 -0.00006 2.06661 R15 2.07080 0.00001 0.00000 0.00004 0.00004 2.07084 R16 2.07010 -0.00018 0.00000 -0.00023 -0.00023 2.06988 R17 2.79709 0.00001 0.00000 0.00182 0.00182 2.79891 R18 2.59413 0.00003 0.00000 0.00002 0.00002 2.59415 R19 2.11803 -0.00000 0.00000 -0.00013 -0.00013 2.11789 R20 2.92151 0.00003 0.00000 0.00018 0.00018 2.92169 R21 2.11995 0.00001 0.00000 0.00009 0.00009 2.12004 R22 2.07948 -0.00000 0.00000 -0.00009 -0.00009 2.07939 R23 2.89492 -0.00000 0.00000 0.00003 0.00003 2.89496 R24 2.07885 -0.00001 0.00000 -0.00011 -0.00011 2.07873 R25 2.07516 0.00000 0.00000 0.00003 0.00003 2.07519 R26 2.07528 0.00000 0.00000 -0.00001 -0.00001 2.07526 R27 2.07295 -0.00000 0.00000 -0.00001 -0.00001 2.07294 A1 1.97724 0.00015 0.00000 0.00048 0.00048 1.97772 A2 1.84530 0.00001 0.00000 0.00063 0.00063 1.84593 A3 1.94199 -0.00005 0.00000 -0.00041 -0.00041 1.94157 A4 1.90748 -0.00004 0.00000 -0.00004 -0.00004 1.90744 A5 1.90637 -0.00006 0.00000 -0.00022 -0.00022 1.90615 A6 1.88216 -0.00001 0.00000 -0.00045 -0.00045 1.88171 A7 2.00644 -0.00025 0.00000 -0.00113 -0.00113 2.00531 A8 2.03756 0.00045 0.00000 0.00165 0.00165 2.03921 A9 1.74159 -0.00003 0.00000 -0.00051 -0.00051 1.74108 A10 2.00609 -0.00020 0.00000 -0.00034 -0.00034 2.00575 A11 1.86011 0.00006 0.00000 -0.00025 -0.00025 1.85986 A12 1.75838 -0.00001 0.00000 0.00060 0.00060 1.75898 A13 1.99402 -0.00001 0.00000 -0.00001 -0.00001 1.99401 A14 1.98775 -0.00002 0.00000 -0.00100 -0.00100 1.98675 A15 1.78174 0.00005 0.00000 0.00109 0.00109 1.78283 A16 1.93727 0.00001 0.00000 -0.00013 -0.00013 1.93715 A17 1.89256 -0.00001 0.00000 0.00087 0.00087 1.89343 A18 1.85607 -0.00003 0.00000 -0.00066 -0.00066 1.85541 A19 2.06347 0.00072 0.00000 0.00239 0.00239 2.06586 A20 1.89492 -0.00022 0.00000 -0.00031 -0.00030 1.89462 A21 1.81418 -0.00016 0.00000 0.00075 0.00075 1.81493 A22 1.92605 -0.00028 0.00000 -0.00170 -0.00171 1.92434 A23 1.90135 -0.00019 0.00000 -0.00081 -0.00081 1.90054 A24 1.84975 0.00009 0.00000 -0.00045 -0.00045 1.84930 A25 1.93736 -0.00001 0.00000 0.00037 0.00037 1.93773 A26 1.91626 -0.00005 0.00000 -0.00082 -0.00082 1.91543 A27 1.95331 0.00018 0.00000 0.00107 0.00107 1.95438 A28 1.89066 -0.00001 0.00000 -0.00005 -0.00005 1.89062 A29 1.89037 -0.00005 0.00000 -0.00024 -0.00024 1.89012 A30 1.87370 -0.00007 0.00000 -0.00038 -0.00038 1.87332 A31 1.88487 -0.00001 0.00000 0.00049 0.00049 1.88536 A32 1.96194 -0.00001 0.00000 -0.00094 -0.00094 1.96100 A33 1.98421 0.00004 0.00000 0.00141 0.00141 1.98562 A34 1.97675 -0.00001 0.00000 0.00025 0.00025 1.97700 A35 1.85958 -0.00000 0.00000 -0.00021 -0.00021 1.85937 A36 1.81211 0.00000 0.00000 -0.00003 -0.00003 1.81208 A37 1.85621 -0.00002 0.00000 -0.00061 -0.00061 1.85561 A38 1.88882 0.00001 0.00000 0.00054 0.00054 1.88937 A39 1.99111 -0.00001 0.00000 -0.00045 -0.00045 1.99066 A40 1.88614 0.00001 0.00000 0.00020 0.00020 1.88634 A41 1.91999 0.00000 0.00000 -0.00046 -0.00046 1.91953 A42 1.85183 -0.00000 0.00000 0.00007 0.00007 1.85190 A43 1.92037 -0.00000 0.00000 0.00015 0.00016 1.92053 A44 1.94051 -0.00000 0.00000 -0.00013 -0.00013 1.94038 A45 1.93938 0.00000 0.00000 0.00006 0.00006 1.93944 A46 1.95673 0.00000 0.00000 0.00006 0.00006 1.95679 A47 1.87174 0.00000 0.00000 -0.00004 -0.00004 1.87171 A48 1.87580 -0.00000 0.00000 -0.00003 -0.00003 1.87577 A49 1.87579 -0.00000 0.00000 0.00008 0.00008 1.87587 A50 3.03663 0.00006 0.00000 -0.00072 -0.00072 3.03591 A51 3.15584 0.00000 0.00000 -0.00001 -0.00001 3.15583 D1 3.01777 -0.00000 0.00000 0.00314 0.00314 3.02091 D2 -0.83837 -0.00008 0.00000 0.00321 0.00321 -0.83516 D3 1.03588 0.00005 0.00000 0.00417 0.00417 1.04004 D4 -1.17694 0.00004 0.00000 0.00378 0.00378 -1.17317 D5 1.25010 -0.00004 0.00000 0.00385 0.00385 1.25395 D6 3.12435 0.00009 0.00000 0.00481 0.00481 3.12916 D7 0.86191 0.00001 0.00000 0.00339 0.00339 0.86530 D8 -2.99423 -0.00007 0.00000 0.00346 0.00346 -2.99077 D9 -1.11998 0.00006 0.00000 0.00442 0.00442 -1.11556 D10 -3.08608 0.00010 0.00000 -0.00067 -0.00067 -3.08676 D11 -0.83459 0.00008 0.00000 -0.00180 -0.00180 -0.83639 D12 1.15824 0.00008 0.00000 -0.00238 -0.00238 1.15586 D13 0.75701 -0.00010 0.00000 -0.00158 -0.00158 0.75543 D14 3.00850 -0.00011 0.00000 -0.00270 -0.00270 3.00580 D15 -1.28186 -0.00011 0.00000 -0.00328 -0.00328 -1.28514 D16 -1.17458 -0.00002 0.00000 -0.00198 -0.00198 -1.17656 D17 1.07692 -0.00003 0.00000 -0.00310 -0.00310 1.07382 D18 3.06974 -0.00004 0.00000 -0.00368 -0.00368 3.06606 D19 0.74294 0.00010 0.00000 0.00188 0.00188 0.74482 D20 2.95327 0.00009 0.00000 0.00116 0.00116 2.95444 D21 -1.36638 0.00002 0.00000 0.00088 0.00088 -1.36550 D22 -3.11306 -0.00001 0.00000 0.00163 0.00163 -3.11143 D23 -0.90273 -0.00001 0.00000 0.00092 0.00092 -0.90181 D24 1.06081 -0.00008 0.00000 0.00063 0.00063 1.06144 D25 -1.12142 -0.00003 0.00000 0.00155 0.00155 -1.11987 D26 1.08891 -0.00003 0.00000 0.00083 0.00083 1.08975 D27 3.05245 -0.00010 0.00000 0.00055 0.00055 3.05300 D28 -2.35144 -0.00003 0.00000 -0.01193 -0.01193 -2.36337 D29 1.82209 -0.00005 0.00000 -0.01286 -0.01286 1.80923 D30 -0.28668 -0.00003 0.00000 -0.01296 -0.01296 -0.29965 D31 1.04306 -0.00001 0.00000 0.01891 0.01891 1.06196 D32 3.13300 -0.00005 0.00000 0.01855 0.01855 -3.13164 D33 -1.07130 -0.00006 0.00000 0.01821 0.01821 -1.05309 D34 -1.15225 -0.00004 0.00000 0.01891 0.01891 -1.13334 D35 0.93769 -0.00009 0.00000 0.01855 0.01855 0.95624 D36 3.01658 -0.00010 0.00000 0.01822 0.01822 3.03479 D37 3.10699 0.00012 0.00000 0.02088 0.02088 3.12786 D38 -1.08626 0.00008 0.00000 0.02052 0.02052 -1.06574 D39 0.99263 0.00007 0.00000 0.02019 0.02019 1.01281 D40 2.34176 0.00005 0.00000 0.02416 0.02416 2.36592 D41 -1.82693 0.00006 0.00000 0.02422 0.02422 -1.80271 D42 0.29450 0.00006 0.00000 0.02469 0.02469 0.31919 D43 1.03001 0.00001 0.00000 0.00420 0.00420 1.03421 D44 -3.10995 0.00001 0.00000 0.00370 0.00370 -3.10625 D45 -0.96822 0.00001 0.00000 0.00374 0.00374 -0.96448 D46 -3.08238 0.00002 0.00000 0.00377 0.00377 -3.07861 D47 -0.93915 0.00002 0.00000 0.00327 0.00327 -0.93589 D48 1.20257 0.00001 0.00000 0.00331 0.00331 1.20589 D49 -1.15723 0.00002 0.00000 0.00339 0.00339 -1.15384 D50 0.98600 0.00001 0.00000 0.00289 0.00289 0.98889 D51 3.12773 0.00001 0.00000 0.00294 0.00294 3.13066 D52 -1.05031 0.00001 0.00000 0.00227 0.00227 -1.04804 D53 1.03312 0.00001 0.00000 0.00218 0.00218 1.03529 D54 3.13259 0.00001 0.00000 0.00236 0.00236 3.13495 D55 1.07584 0.00001 0.00000 0.00231 0.00231 1.07815 D56 -3.12392 0.00001 0.00000 0.00222 0.00222 -3.12170 D57 -1.02444 0.00001 0.00000 0.00240 0.00240 -1.02204 D58 3.10994 0.00001 0.00000 0.00221 0.00221 3.11215 D59 -1.08982 0.00001 0.00000 0.00212 0.00212 -1.08771 D60 1.00965 0.00001 0.00000 0.00230 0.00230 1.01195 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.060744 0.001800 NO RMS Displacement 0.014570 0.001200 NO Predicted change in Energy=-5.307405D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068597 -0.064807 -0.015867 2 6 0 0.009795 0.009039 1.488698 3 6 0 1.295912 0.120848 2.144175 4 1 0 1.244892 0.119138 3.237114 5 1 0 2.038683 -0.597455 1.785502 6 6 0 -1.092162 0.864179 2.090923 7 6 0 -2.493822 0.776336 1.484409 8 1 0 -2.892424 -0.238997 1.563071 9 1 0 -3.170626 1.454350 2.016482 10 1 0 -2.502736 1.068414 0.428774 11 1 0 -1.132560 0.672401 3.168562 12 1 0 -0.719426 1.895710 1.980442 13 1 0 -0.899265 -0.268259 -0.476341 14 1 0 0.430201 0.919482 -0.349597 15 1 0 0.789765 -0.816033 -0.347596 16 1 0 1.679695 1.228279 1.773650 17 8 0 2.076634 2.529355 1.187678 18 6 0 3.391154 2.438419 0.802643 19 1 0 3.569321 2.877964 -0.212796 20 6 0 4.372920 3.144332 1.766089 21 1 0 4.267371 2.687394 2.761513 22 6 0 5.836589 3.089016 1.317239 23 1 0 6.186239 2.051569 1.231388 24 1 0 5.966769 3.558853 0.333210 25 1 0 6.503590 3.604375 2.019247 26 1 0 4.051353 4.190651 1.874960 27 1 0 3.752021 1.380754 0.704012 28 17 0 -0.785209 -2.111922 1.954358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507523 0.000000 3 C 2.491294 1.447842 0.000000 4 H 3.464013 2.143489 1.094131 0.000000 5 H 2.722109 2.138296 1.093761 1.802994 0.000000 6 C 2.578554 1.519293 2.501654 2.707519 3.468695 7 C 3.086153 2.618561 3.902184 4.181132 4.745688 8 H 3.360213 2.913748 4.243739 4.477506 4.949119 9 H 4.114711 3.533067 4.663099 4.771743 5.603584 10 H 2.844934 2.925496 4.274366 4.778348 5.023974 11 H 3.482362 2.137047 2.692779 2.441941 3.685400 12 H 2.906863 2.081611 2.690452 2.931549 3.723041 13 H 1.090957 2.182811 3.440539 4.305489 3.722343 14 H 1.100435 2.094033 2.757928 3.764143 3.073590 15 H 1.092917 2.158951 2.709769 3.732537 2.481467 16 H 2.733144 2.087178 1.229221 1.887055 1.860730 17 O 3.494340 3.273290 2.706532 3.271258 3.183672 18 C 4.239751 4.219733 3.400130 3.989005 3.465793 19 H 4.577527 4.878119 4.280817 4.991591 4.291222 20 C 5.656954 5.379950 4.330402 4.593503 4.410216 21 H 5.737434 5.188507 3.974649 3.994687 4.087772 22 C 6.707720 6.592965 5.487404 5.795670 5.313514 23 H 6.592438 6.510499 5.336306 5.672226 4.952433 24 H 6.931176 7.030069 6.075885 6.523835 5.900331 25 H 7.682038 7.441592 6.266616 6.425262 6.135585 26 H 6.127519 5.828316 4.922218 5.129221 5.194690 27 H 4.021876 4.062215 3.113503 3.780738 2.831688 28 Cl 2.966723 2.312432 3.058162 3.277865 3.208814 6 7 8 9 10 6 C 0.000000 7 C 1.529780 0.000000 8 H 2.176366 1.093605 0.000000 9 H 2.161910 1.095842 1.774937 0.000000 10 H 2.189559 1.095333 1.774207 1.765175 0.000000 11 H 1.095316 2.167996 2.550562 2.468288 3.088794 12 H 1.102358 2.155812 3.074588 2.490879 2.504453 13 H 2.812556 2.734653 2.851795 3.786902 2.275312 14 H 2.876940 3.454559 4.005023 4.341701 3.038118 15 H 3.508723 4.083359 4.188333 5.140837 3.872267 16 H 2.813614 4.207868 4.806403 4.861655 4.396246 17 O 3.691873 4.904099 5.700546 5.419990 4.866304 18 C 4.923213 6.153070 6.872420 6.745277 6.062560 19 H 5.576009 6.637699 7.390758 7.240390 6.368357 20 C 5.930576 7.269036 8.017066 7.734586 7.305648 21 H 5.700737 7.141209 7.827049 7.576231 7.341466 22 C 7.318202 8.647091 9.345147 9.181013 8.626503 23 H 7.424542 8.776884 9.369035 9.408718 8.781177 24 H 7.757534 8.980493 9.717073 9.526507 8.828586 25 H 8.075225 9.446548 10.161923 9.910251 9.490765 26 H 6.129258 7.392523 8.242275 7.724271 7.402426 27 H 5.065223 6.323361 6.892766 7.046349 6.268596 28 Cl 2.995004 3.388546 2.846280 4.290964 3.923244 11 12 13 14 15 11 H 0.000000 12 H 1.754650 0.000000 13 H 3.771550 3.278854 0.000000 14 H 3.857553 2.775562 1.787253 0.000000 15 H 4.274826 3.879557 1.780296 1.772372 0.000000 16 H 3.188034 2.498801 3.735388 2.482895 3.077478 17 O 4.203702 2.974547 4.410395 2.768691 3.899323 18 C 5.401888 4.310292 5.231597 3.521658 4.322237 19 H 6.197240 4.916144 5.471420 3.702491 4.624902 20 C 6.195780 5.247570 6.668598 4.997111 5.743792 21 H 5.777988 5.109304 6.775966 5.246751 5.833893 22 C 7.605030 6.696653 7.736922 6.059229 6.594810 23 H 7.695426 6.947920 7.648680 6.075616 6.311756 24 H 8.171371 7.084110 7.902189 6.171393 6.812084 25 H 8.260036 7.422466 8.719376 7.050257 7.601957 26 H 6.397222 5.295112 7.065346 5.363016 6.375311 27 H 5.516784 4.678492 5.074144 3.515303 3.834933 28 Cl 3.057351 4.008256 3.052933 3.996853 3.075526 16 17 18 19 20 16 H 0.000000 17 O 1.481121 0.000000 18 C 2.310062 1.372765 0.000000 19 H 3.199705 2.076288 1.120741 0.000000 20 C 3.305265 2.446566 1.546094 2.152373 0.000000 21 H 3.130648 2.702084 2.160305 3.061063 1.100364 22 C 4.577163 3.803586 2.582293 2.743366 1.531945 23 H 4.613111 4.137516 2.854115 3.101106 2.183612 24 H 5.087774 4.113773 2.847724 2.551370 2.182962 25 H 5.382946 4.630887 3.539327 3.757609 2.194421 26 H 3.796139 2.670539 2.157787 2.512813 1.100019 27 H 2.337072 2.088095 1.121878 1.765094 2.150286 28 Cl 4.155159 5.506305 6.282838 6.968318 7.366813 21 22 23 24 25 21 H 0.000000 22 C 2.170178 0.000000 23 H 2.535273 1.098145 0.000000 24 H 3.089344 1.098183 1.768274 0.000000 25 H 2.528337 1.096950 1.769926 1.770019 0.000000 26 H 1.758528 2.170650 3.089918 2.538697 2.525471 27 H 2.491225 2.763988 2.579445 3.128373 3.774316 28 Cl 7.015233 8.444163 8.152204 8.965211 9.263198 26 27 28 26 H 0.000000 27 H 3.058797 0.000000 28 Cl 7.944876 5.860768 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 1.265594 0.029463 1.545585 2 6 0 1.348167 -0.066119 0.043363 3 6 0 0.237590 -0.749457 -0.585855 4 1 0 0.334354 -0.860483 -1.670029 5 1 0 -0.018113 -1.703287 -0.115604 6 6 0 1.844225 1.164925 -0.696033 7 6 0 3.041490 1.924432 -0.121636 8 1 0 3.927182 1.284506 -0.076711 9 1 0 3.271770 2.787363 -0.756609 10 1 0 2.840671 2.304838 0.885696 11 1 0 2.033615 0.891867 -1.739722 12 1 0 0.970038 1.836287 -0.712265 13 1 0 2.167162 0.440273 2.002311 14 1 0 0.415393 0.695521 1.756493 15 1 0 1.047094 -0.943495 1.992886 16 1 0 -0.699336 0.011755 -0.354102 17 8 0 -1.761991 0.954095 0.065993 18 6 0 -2.837716 0.217218 0.495310 19 1 0 -3.273372 0.614362 1.448484 20 6 0 -3.997079 0.154056 -0.525618 21 1 0 -3.614131 -0.294249 -1.454689 22 6 0 -5.220559 -0.625664 -0.033695 23 1 0 -4.960504 -1.667212 0.197540 24 1 0 -5.630623 -0.181345 0.883057 25 1 0 -6.025173 -0.644754 -0.779035 26 1 0 -4.284424 1.184944 -0.780067 27 1 0 -2.576835 -0.845611 0.742177 28 17 0 3.181228 -1.461010 -0.160370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9219185 0.3432217 0.3175223 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 618.2790177840 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= 4.06D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523058/Gau-19170.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001378 -0.000016 0.000317 Ang= 0.16 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= 12867123. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 470. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1544 486. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2065. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2071 1959. Error on total polarization charges = 0.01136 SCF Done: E(RB3LYP) = -851.192160933 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 0.000027773 -0.000057645 -0.000030033 2 6 -0.000008589 -0.000022417 -0.000027502 3 6 0.000004617 0.000033533 -0.000065996 4 1 0.000012829 0.000005489 -0.000004833 5 1 0.000020621 0.000002729 0.000004134 6 6 -0.000005501 -0.000054545 -0.000017788 7 6 -0.000106493 0.000131146 -0.000054532 8 1 0.000004623 -0.000012028 -0.000068260 9 1 -0.000018936 -0.000045353 0.000041448 10 1 -0.000067230 0.000049849 0.000110335 11 1 -0.000012024 0.000041001 -0.000012997 12 1 0.000072982 -0.000032669 -0.000020300 13 1 0.000063514 -0.000027853 -0.000055219 14 1 0.000067088 0.000105953 0.000047406 15 1 -0.000018863 -0.000004932 -0.000001579 16 1 -0.000027142 -0.000052078 0.000058561 17 8 0.000021647 0.000051879 -0.000049554 18 6 -0.000034371 -0.000069231 -0.000017919 19 1 0.000009973 0.000007827 0.000020354 20 6 0.000008445 -0.000022739 0.000015316 21 1 0.000000768 -0.000003932 0.000020143 22 6 -0.000001826 0.000000719 0.000012751 23 1 -0.000002106 -0.000006665 0.000003436 24 1 0.000007419 0.000008960 0.000026579 25 1 0.000004598 -0.000023726 0.000028989 26 1 -0.000019714 0.000008644 0.000030813 27 1 -0.000015306 -0.000030656 0.000007122 28 17 0.000011204 0.000018741 -0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131146 RMS 0.000040341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417300 RMS 0.000070288 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02461 0.00154 0.00199 0.00239 0.00326 Eigenvalues --- 0.00350 0.00362 0.00405 0.00723 0.01567 Eigenvalues --- 0.02725 0.03039 0.03352 0.03843 0.03972 Eigenvalues --- 0.04234 0.04368 0.04476 0.04664 0.04688 Eigenvalues --- 0.04708 0.04743 0.04886 0.05003 0.05072 Eigenvalues --- 0.05245 0.05431 0.06384 0.06676 0.06894 Eigenvalues --- 0.07293 0.07872 0.08193 0.10305 0.10921 Eigenvalues --- 0.10974 0.11051 0.11614 0.12299 0.13144 Eigenvalues --- 0.13297 0.14048 0.14423 0.14848 0.15210 Eigenvalues --- 0.15975 0.16327 0.17546 0.17565 0.17918 Eigenvalues --- 0.20250 0.23416 0.23702 0.25643 0.26405 Eigenvalues --- 0.26482 0.27103 0.29803 0.29969 0.32170 Eigenvalues --- 0.32756 0.33078 0.33112 0.33272 0.33385 Eigenvalues --- 0.33576 0.33873 0.34031 0.34300 0.34495 Eigenvalues --- 0.34595 0.34898 0.34939 0.35452 0.37404 Eigenvalues --- 0.42240 0.44703 0.80360 Eigenvectors required to have negative eigenvalues: R17 R7 R10 A50 D11 1 -0.63966 0.57362 0.28228 0.14710 0.12656 R5 D13 D19 D20 D21 1 -0.11971 -0.11255 -0.09567 -0.08753 -0.08578 RFO step: Lambda0=1.323294209D-07 Lambda=-5.13017177D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00455283 RMS(Int)= 0.00000908 Iteration 2 RMS(Cart)= 0.00001175 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84881 0.00001 0.00000 -0.00036 -0.00036 2.84845 R2 2.06161 -0.00003 0.00000 0.00008 0.00008 2.06169 R3 2.07952 0.00009 0.00000 0.00025 0.00025 2.07978 R4 2.06531 -0.00000 0.00000 0.00001 0.00001 2.06532 R5 2.73603 -0.00004 0.00000 -0.00052 -0.00052 2.73551 R6 2.87105 0.00013 0.00000 -0.00030 -0.00030 2.87075 R7 4.36986 -0.00002 0.00000 0.00312 0.00312 4.37298 R8 2.06761 0.00000 0.00000 -0.00003 -0.00003 2.06758 R9 2.06691 0.00001 0.00000 -0.00003 -0.00003 2.06688 R10 2.32289 -0.00009 0.00000 0.00069 0.00069 2.32358 R11 2.89086 0.00014 0.00000 -0.00004 -0.00004 2.89083 R12 2.06985 -0.00001 0.00000 -0.00005 -0.00005 2.06980 R13 2.08316 -0.00000 0.00000 0.00003 0.00003 2.08319 R14 2.06661 0.00001 0.00000 0.00000 0.00000 2.06662 R15 2.07084 0.00000 0.00000 -0.00001 -0.00001 2.07083 R16 2.06988 -0.00010 0.00000 0.00003 0.00003 2.06990 R17 2.79891 -0.00001 0.00000 -0.00099 -0.00099 2.79792 R18 2.59415 -0.00007 0.00000 0.00018 0.00018 2.59434 R19 2.11789 -0.00001 0.00000 -0.00022 -0.00022 2.11767 R20 2.92169 0.00001 0.00000 -0.00008 -0.00008 2.92161 R21 2.12004 0.00002 0.00000 -0.00008 -0.00008 2.11996 R22 2.07939 0.00000 0.00000 0.00001 0.00001 2.07939 R23 2.89496 -0.00001 0.00000 -0.00003 -0.00003 2.89492 R24 2.07873 0.00002 0.00000 0.00007 0.00007 2.07881 R25 2.07519 -0.00000 0.00000 0.00001 0.00001 2.07520 R26 2.07526 -0.00000 0.00000 -0.00002 -0.00002 2.07524 R27 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A1 1.97772 0.00012 0.00000 0.00031 0.00031 1.97803 A2 1.84593 -0.00013 0.00000 -0.00180 -0.00180 1.84413 A3 1.94157 -0.00003 0.00000 0.00018 0.00018 1.94175 A4 1.90744 0.00004 0.00000 0.00104 0.00104 1.90849 A5 1.90615 -0.00005 0.00000 0.00002 0.00002 1.90618 A6 1.88171 0.00005 0.00000 0.00022 0.00022 1.88193 A7 2.00531 -0.00019 0.00000 -0.00002 -0.00002 2.00529 A8 2.03921 0.00029 0.00000 -0.00011 -0.00011 2.03910 A9 1.74108 0.00002 0.00000 0.00012 0.00012 1.74119 A10 2.00575 -0.00012 0.00000 -0.00020 -0.00020 2.00556 A11 1.85986 0.00006 0.00000 0.00065 0.00065 1.86051 A12 1.75898 -0.00003 0.00000 -0.00030 -0.00030 1.75868 A13 1.99401 0.00004 0.00000 0.00058 0.00058 1.99459 A14 1.98675 0.00006 0.00000 0.00100 0.00099 1.98775 A15 1.78283 -0.00015 0.00000 -0.00222 -0.00222 1.78061 A16 1.93715 -0.00003 0.00000 0.00035 0.00035 1.93749 A17 1.89343 0.00005 0.00000 0.00070 0.00070 1.89413 A18 1.85541 0.00002 0.00000 -0.00072 -0.00072 1.85469 A19 2.06586 0.00042 0.00000 -0.00014 -0.00014 2.06572 A20 1.89462 -0.00015 0.00000 -0.00014 -0.00014 1.89448 A21 1.81493 -0.00015 0.00000 -0.00094 -0.00094 1.81399 A22 1.92434 -0.00014 0.00000 0.00077 0.00077 1.92511 A23 1.90054 -0.00006 0.00000 0.00042 0.00042 1.90096 A24 1.84930 0.00005 0.00000 -0.00005 -0.00005 1.84924 A25 1.93773 0.00000 0.00000 -0.00010 -0.00010 1.93763 A26 1.91543 -0.00002 0.00000 0.00021 0.00021 1.91565 A27 1.95438 0.00008 0.00000 -0.00024 -0.00024 1.95414 A28 1.89062 -0.00001 0.00000 -0.00009 -0.00009 1.89053 A29 1.89012 -0.00003 0.00000 0.00003 0.00003 1.89016 A30 1.87332 -0.00003 0.00000 0.00020 0.00020 1.87352 A31 1.88536 -0.00013 0.00000 -0.00084 -0.00084 1.88452 A32 1.96100 0.00003 0.00000 -0.00027 -0.00027 1.96073 A33 1.98562 -0.00010 0.00000 -0.00052 -0.00052 1.98510 A34 1.97700 0.00002 0.00000 -0.00005 -0.00005 1.97695 A35 1.85937 0.00002 0.00000 0.00024 0.00024 1.85962 A36 1.81208 -0.00000 0.00000 0.00027 0.00027 1.81235 A37 1.85561 0.00004 0.00000 0.00044 0.00044 1.85605 A38 1.88937 -0.00001 0.00000 0.00006 0.00006 1.88943 A39 1.99066 0.00002 0.00000 0.00027 0.00027 1.99092 A40 1.88634 -0.00001 0.00000 -0.00041 -0.00041 1.88593 A41 1.91953 -0.00000 0.00000 -0.00007 -0.00007 1.91945 A42 1.85190 -0.00000 0.00000 -0.00005 -0.00005 1.85185 A43 1.92053 -0.00000 0.00000 0.00018 0.00018 1.92070 A44 1.94038 -0.00000 0.00000 -0.00000 -0.00000 1.94038 A45 1.93944 0.00000 0.00000 0.00005 0.00005 1.93949 A46 1.95679 -0.00000 0.00000 -0.00006 -0.00006 1.95673 A47 1.87171 0.00000 0.00000 0.00002 0.00002 1.87173 A48 1.87577 -0.00000 0.00000 -0.00004 -0.00004 1.87573 A49 1.87587 0.00000 0.00000 0.00004 0.00004 1.87591 A50 3.03591 -0.00012 0.00000 -0.00443 -0.00443 3.03148 A51 3.15583 0.00007 0.00000 0.00174 0.00174 3.15758 D1 3.02091 0.00002 0.00000 0.00315 0.00315 3.02405 D2 -0.83516 -0.00006 0.00000 0.00265 0.00265 -0.83251 D3 1.04004 0.00001 0.00000 0.00233 0.00233 1.04237 D4 -1.17317 0.00005 0.00000 0.00343 0.00343 -1.16974 D5 1.25395 -0.00002 0.00000 0.00293 0.00293 1.25688 D6 3.12916 0.00005 0.00000 0.00261 0.00261 3.13176 D7 0.86530 0.00002 0.00000 0.00274 0.00274 0.86804 D8 -2.99077 -0.00006 0.00000 0.00224 0.00224 -2.98853 D9 -1.11556 0.00001 0.00000 0.00192 0.00192 -1.11364 D10 -3.08676 0.00001 0.00000 -0.00269 -0.00269 -3.08945 D11 -0.83639 0.00006 0.00000 -0.00072 -0.00072 -0.83711 D12 1.15586 0.00002 0.00000 -0.00243 -0.00243 1.15343 D13 0.75543 -0.00009 0.00000 -0.00224 -0.00224 0.75319 D14 3.00580 -0.00004 0.00000 -0.00027 -0.00027 3.00553 D15 -1.28514 -0.00008 0.00000 -0.00197 -0.00197 -1.28711 D16 -1.17656 -0.00002 0.00000 -0.00217 -0.00217 -1.17873 D17 1.07382 0.00003 0.00000 -0.00020 -0.00020 1.07361 D18 3.06606 -0.00001 0.00000 -0.00191 -0.00191 3.06415 D19 0.74482 0.00008 0.00000 0.00061 0.00061 0.74543 D20 2.95444 0.00009 0.00000 0.00144 0.00144 2.95588 D21 -1.36550 0.00002 0.00000 0.00089 0.00089 -1.36461 D22 -3.11143 -0.00002 0.00000 0.00018 0.00018 -3.11124 D23 -0.90181 -0.00001 0.00000 0.00102 0.00102 -0.90079 D24 1.06144 -0.00008 0.00000 0.00046 0.00046 1.06190 D25 -1.11987 -0.00003 0.00000 0.00069 0.00069 -1.11918 D26 1.08975 -0.00001 0.00000 0.00152 0.00152 1.09127 D27 3.05300 -0.00009 0.00000 0.00096 0.00096 3.05396 D28 -2.36337 0.00000 0.00000 -0.00150 -0.00150 -2.36487 D29 1.80923 0.00000 0.00000 -0.00139 -0.00139 1.80784 D30 -0.29965 -0.00002 0.00000 -0.00258 -0.00257 -0.30222 D31 1.06196 -0.00004 0.00000 -0.00613 -0.00613 1.05584 D32 -3.13164 -0.00006 0.00000 -0.00617 -0.00617 -3.13781 D33 -1.05309 -0.00006 0.00000 -0.00593 -0.00593 -1.05902 D34 -1.13334 -0.00005 0.00000 -0.00653 -0.00653 -1.13987 D35 0.95624 -0.00007 0.00000 -0.00657 -0.00657 0.94967 D36 3.03479 -0.00007 0.00000 -0.00634 -0.00634 3.02846 D37 3.12786 0.00000 0.00000 -0.00713 -0.00713 3.12073 D38 -1.06574 -0.00002 0.00000 -0.00717 -0.00717 -1.07291 D39 1.01281 -0.00002 0.00000 -0.00694 -0.00694 1.00587 D40 2.36592 0.00003 0.00000 0.00670 0.00670 2.37262 D41 -1.80271 0.00001 0.00000 0.00643 0.00643 -1.79628 D42 0.31919 0.00000 0.00000 0.00658 0.00658 0.32577 D43 1.03421 0.00000 0.00000 0.00251 0.00251 1.03671 D44 -3.10625 0.00001 0.00000 0.00264 0.00264 -3.10361 D45 -0.96448 0.00001 0.00000 0.00274 0.00274 -0.96173 D46 -3.07861 -0.00001 0.00000 0.00199 0.00199 -3.07662 D47 -0.93589 -0.00000 0.00000 0.00213 0.00213 -0.93376 D48 1.20589 0.00000 0.00000 0.00223 0.00223 1.20812 D49 -1.15384 0.00001 0.00000 0.00259 0.00259 -1.15125 D50 0.98889 0.00002 0.00000 0.00272 0.00272 0.99161 D51 3.13066 0.00003 0.00000 0.00282 0.00282 3.13349 D52 -1.04804 0.00001 0.00000 0.00097 0.00097 -1.04707 D53 1.03529 0.00001 0.00000 0.00102 0.00102 1.03632 D54 3.13495 0.00001 0.00000 0.00106 0.00106 3.13602 D55 1.07815 0.00001 0.00000 0.00118 0.00118 1.07933 D56 -3.12170 0.00001 0.00000 0.00124 0.00124 -3.12046 D57 -1.02204 0.00001 0.00000 0.00128 0.00128 -1.02077 D58 3.11215 0.00000 0.00000 0.00118 0.00118 3.11332 D59 -1.08771 0.00001 0.00000 0.00124 0.00124 -1.08647 D60 1.01195 0.00001 0.00000 0.00128 0.00128 1.01323 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.014858 0.001800 NO RMS Displacement 0.004556 0.001200 NO Predicted change in Energy=-2.498924D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072417 -0.061432 -0.014041 2 6 0 0.011509 0.010128 1.490361 3 6 0 1.296458 0.121156 2.147651 4 1 0 1.244336 0.120522 3.240523 5 1 0 2.040350 -0.596532 1.790124 6 6 0 -1.090968 0.864654 2.092113 7 6 0 -2.491841 0.777397 1.483748 8 1 0 -2.887943 -0.239435 1.555391 9 1 0 -3.170962 1.450134 2.019543 10 1 0 -2.500219 1.076276 0.430000 11 1 0 -1.131950 0.672325 3.169608 12 1 0 -0.717287 1.895942 1.982399 13 1 0 -0.895219 -0.261264 -0.476670 14 1 0 0.437877 0.922940 -0.343745 15 1 0 0.792132 -0.813926 -0.346070 16 1 0 1.679659 1.228631 1.775450 17 8 0 2.074156 2.526204 1.181445 18 6 0 3.389447 2.434608 0.798857 19 1 0 3.569327 2.873599 -0.216392 20 6 0 4.368997 3.141200 1.763991 21 1 0 4.263092 2.683274 2.758927 22 6 0 5.833325 3.088935 1.316985 23 1 0 6.184643 2.052174 1.229622 24 1 0 5.964165 3.560880 0.334066 25 1 0 6.498579 3.603883 2.020951 26 1 0 4.045172 4.186815 1.873321 27 1 0 3.750101 1.376791 0.701571 28 17 0 -0.786081 -2.112495 1.952209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507334 0.000000 3 C 2.490889 1.447567 0.000000 4 H 3.463913 2.143623 1.094115 0.000000 5 H 2.722885 2.138712 1.093745 1.803181 0.000000 6 C 2.578175 1.519136 2.501135 2.706700 3.468633 7 C 3.085843 2.618302 3.901619 4.180522 4.745767 8 H 3.355374 2.910899 4.241463 4.477161 4.946785 9 H 4.115800 3.532956 4.662664 4.770065 5.603503 10 H 2.847808 2.927424 4.275200 4.778515 5.026429 11 H 3.482028 2.136791 2.691718 2.440543 3.684625 12 H 2.905292 2.080754 2.689301 2.929669 3.722091 13 H 1.090998 2.182892 3.440458 4.305924 3.724020 14 H 1.100570 2.092596 2.754464 3.760482 3.070848 15 H 1.092922 2.158915 2.710602 3.733809 2.483673 16 H 2.729426 2.085365 1.229584 1.887817 1.860520 17 O 3.483103 3.268115 2.706035 3.273486 3.181684 18 C 4.230096 4.215061 3.398810 3.989766 3.462728 19 H 4.569872 4.875503 4.281423 4.993524 4.290185 20 C 5.646136 5.372725 4.325316 4.590005 4.403853 21 H 5.725777 5.179857 3.967244 3.989050 4.078761 22 C 6.699590 6.588069 5.484604 5.793988 5.309726 23 H 6.585843 6.507343 5.335350 5.672886 4.950250 24 H 6.924956 7.027017 6.075219 6.523829 5.899196 25 H 7.672762 7.434963 6.261590 6.420921 6.129647 26 H 6.114943 5.819090 4.915310 5.123345 5.187162 27 H 4.013221 4.057958 3.112576 3.781976 2.828816 28 Cl 2.968167 2.314084 3.060124 3.281571 3.211405 6 7 8 9 10 6 C 0.000000 7 C 1.529761 0.000000 8 H 2.176281 1.093608 0.000000 9 H 2.162043 1.095836 1.774875 0.000000 10 H 2.189381 1.095346 1.774241 1.765308 0.000000 11 H 1.095292 2.168517 2.553529 2.466821 3.088816 12 H 1.102374 2.156116 3.074722 2.494122 2.502127 13 H 2.811521 2.733360 2.846172 3.786683 2.277518 14 H 2.876485 3.456033 4.002363 4.345893 3.042138 15 H 3.508337 4.082281 4.181930 5.140837 3.874884 16 H 2.812317 4.205961 4.802772 4.861807 4.393725 17 O 3.688912 4.898780 5.693068 5.419557 4.857146 18 C 4.920506 6.148575 6.865018 6.745238 6.055517 19 H 5.575249 6.634930 7.384208 7.242731 6.362985 20 C 5.924655 7.262038 8.008456 7.731493 7.295860 21 H 5.693678 7.133552 7.818441 7.571821 7.331352 22 C 7.313965 8.641725 9.337848 9.179131 8.618904 23 H 7.422170 8.773312 9.363194 9.408176 8.776024 24 H 7.754693 8.976279 9.710501 9.526102 8.822032 25 H 8.069055 9.439558 10.153552 9.906496 9.481471 26 H 6.120830 7.382983 8.231698 7.719028 7.389234 27 H 5.062789 6.319249 6.885115 7.045817 6.263430 28 Cl 2.995988 3.388296 2.843175 4.287717 3.927296 11 12 13 14 15 11 H 0.000000 12 H 1.754607 0.000000 13 H 3.771335 3.276006 0.000000 14 H 3.856269 2.773460 1.788059 0.000000 15 H 4.274461 3.878595 1.780350 1.772627 0.000000 16 H 3.187208 2.496694 3.731196 2.475167 3.075806 17 O 4.203424 2.971685 4.397330 2.752102 3.890161 18 C 5.400845 4.307691 5.220446 3.507484 4.313917 19 H 6.197790 4.915847 5.461435 3.691512 4.618167 20 C 6.191245 5.241055 6.656522 4.981659 5.734923 21 H 5.772265 5.101672 6.763694 5.230450 5.824000 22 C 7.601794 6.691527 7.727505 6.046521 6.588756 23 H 7.694157 6.944618 7.641196 6.064319 6.306862 24 H 8.169387 7.080312 7.894126 6.161007 6.808189 25 H 8.254599 7.415340 8.708945 7.036430 7.594956 26 H 6.390195 5.285926 7.050910 5.346105 6.365169 27 H 5.515604 4.676280 5.064629 3.502783 3.827058 28 Cl 3.058906 4.009141 3.055883 3.997917 3.075568 16 17 18 19 20 16 H 0.000000 17 O 1.480596 0.000000 18 C 2.309002 1.372863 0.000000 19 H 3.200656 2.076094 1.120625 0.000000 20 C 3.300090 2.446195 1.546051 2.152441 0.000000 21 H 3.123674 2.702694 2.160316 3.061055 1.100368 22 C 4.574261 3.803471 2.582468 2.742865 1.531928 23 H 4.612053 4.138010 2.853933 3.099287 2.183597 24 H 5.086646 4.113487 2.848454 2.551590 2.182975 25 H 5.378112 4.630516 3.539409 3.757598 2.194362 26 H 3.788943 2.668563 2.157471 2.513537 1.100058 27 H 2.337070 2.088113 1.121835 1.765155 2.150560 28 Cl 4.156228 5.503867 6.280239 6.966602 7.362850 21 22 23 24 25 21 H 0.000000 22 C 2.170113 0.000000 23 H 2.535629 1.098148 0.000000 24 H 3.089303 1.098172 1.768283 0.000000 25 H 2.527752 1.096951 1.769903 1.770037 0.000000 26 H 1.758529 2.170794 3.090045 2.538432 2.526027 27 H 2.490536 2.765863 2.581081 3.131675 3.775558 28 Cl 7.010302 8.442447 8.152152 8.965009 9.260020 26 27 28 26 H 0.000000 27 H 3.058808 0.000000 28 Cl 7.939051 5.857999 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 1.259655 0.030888 1.543056 2 6 0 1.345770 -0.066139 0.041315 3 6 0 0.236983 -0.750140 -0.589704 4 1 0 0.334490 -0.860170 -1.673896 5 1 0 -0.020007 -1.704013 -0.120279 6 6 0 1.842710 1.164435 -0.697949 7 6 0 3.038621 1.924636 -0.121705 8 1 0 3.922725 1.283112 -0.068940 9 1 0 3.274009 2.783681 -0.760056 10 1 0 2.833381 2.310630 0.882620 11 1 0 2.033283 0.890779 -1.741242 12 1 0 0.967831 1.834889 -0.715515 13 1 0 2.158772 0.445171 2.001572 14 1 0 0.406216 0.694437 1.749448 15 1 0 1.042987 -0.942114 1.991162 16 1 0 -0.699721 0.011645 -0.357007 17 8 0 -1.759078 0.953486 0.070619 18 6 0 -2.835053 0.215425 0.497583 19 1 0 -3.272226 0.611564 1.450344 20 6 0 -3.992462 0.153207 -0.525553 21 1 0 -3.608326 -0.296066 -1.453671 22 6 0 -5.218144 -0.624457 -0.035914 23 1 0 -4.959909 -1.666008 0.197359 24 1 0 -5.630219 -0.178489 0.879121 25 1 0 -6.020702 -0.643630 -0.783466 26 1 0 -4.277523 1.184520 -0.781016 27 1 0 -2.573822 -0.847441 0.743727 28 17 0 3.181936 -1.460442 -0.157176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9227729 0.3436400 0.3178999 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 618.4388911055 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= 4.06D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523058/Gau-19170.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000210 0.000134 -0.000068 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12891987. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2065. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1550 484. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2065. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2066 2004. Error on total polarization charges = 0.01137 SCF Done: E(RB3LYP) = -851.192165013 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 0.000057868 -0.000027583 -0.000041758 2 6 -0.000021246 -0.000042895 -0.000022112 3 6 0.000036660 0.000044745 -0.000017103 4 1 0.000002926 -0.000018722 -0.000007756 5 1 -0.000004932 -0.000007739 -0.000021527 6 6 0.000060367 -0.000032043 -0.000022588 7 6 -0.000105832 0.000134079 -0.000045638 8 1 0.000006266 -0.000004408 -0.000046182 9 1 -0.000007025 -0.000016507 0.000021436 10 1 -0.000076506 0.000039975 0.000114485 11 1 -0.000072872 0.000021321 -0.000010155 12 1 -0.000018644 0.000003622 0.000013991 13 1 0.000085724 -0.000006198 -0.000040871 14 1 0.000010811 -0.000009515 0.000006358 15 1 -0.000004295 0.000011726 -0.000002619 16 1 0.000008033 -0.000021514 -0.000017552 17 8 -0.000013828 0.000018853 -0.000032636 18 6 0.000004833 -0.000007106 0.000023323 19 1 0.000001217 0.000006248 0.000011504 20 6 0.000003570 -0.000006221 0.000017227 21 1 0.000002591 0.000003074 0.000016417 22 6 0.000000692 -0.000007277 0.000016449 23 1 -0.000001999 -0.000007936 0.000002968 24 1 0.000007088 0.000007103 0.000023128 25 1 0.000004964 -0.000021658 0.000024784 26 1 0.000014776 -0.000016566 0.000022919 27 1 0.000003824 -0.000010686 0.000005510 28 17 0.000014970 -0.000026174 0.000007996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134079 RMS 0.000034029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425728 RMS 0.000066076 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 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02477 0.00089 0.00195 0.00203 0.00242 Eigenvalues --- 0.00352 0.00400 0.00411 0.00724 0.01568 Eigenvalues --- 0.02740 0.03067 0.03353 0.03914 0.03973 Eigenvalues --- 0.04266 0.04377 0.04479 0.04664 0.04689 Eigenvalues --- 0.04708 0.04744 0.04885 0.05004 0.05075 Eigenvalues --- 0.05258 0.05434 0.06386 0.06695 0.06901 Eigenvalues --- 0.07316 0.07890 0.08196 0.10307 0.10933 Eigenvalues --- 0.10978 0.11051 0.11634 0.12299 0.13150 Eigenvalues --- 0.13297 0.14059 0.14424 0.14850 0.15211 Eigenvalues --- 0.15975 0.16330 0.17548 0.17567 0.17917 Eigenvalues --- 0.20261 0.23417 0.23706 0.25643 0.26404 Eigenvalues --- 0.26461 0.27104 0.29803 0.29970 0.32170 Eigenvalues --- 0.32756 0.33078 0.33113 0.33273 0.33388 Eigenvalues --- 0.33577 0.33872 0.34031 0.34300 0.34495 Eigenvalues --- 0.34593 0.34898 0.34939 0.35452 0.37408 Eigenvalues --- 0.42241 0.44700 0.79652 Eigenvectors required to have negative eigenvalues: R17 R7 R10 A50 D11 1 -0.64023 0.57388 0.28292 0.14771 0.12703 R5 D13 D19 D20 D21 1 -0.11960 -0.11140 -0.08814 -0.07968 -0.07763 RFO step: Lambda0=4.090797623D-09 Lambda=-6.83348895D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01526268 RMS(Int)= 0.00010251 Iteration 2 RMS(Cart)= 0.00018224 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84845 0.00005 0.00000 -0.00010 -0.00010 2.84835 R2 2.06169 -0.00006 0.00000 -0.00006 -0.00006 2.06163 R3 2.07978 -0.00002 0.00000 -0.00027 -0.00027 2.07950 R4 2.06532 -0.00001 0.00000 -0.00007 -0.00007 2.06525 R5 2.73551 0.00003 0.00000 0.00033 0.00033 2.73584 R6 2.87075 0.00025 0.00000 0.00005 0.00005 2.87080 R7 4.37298 0.00002 0.00000 0.00252 0.00252 4.37550 R8 2.06758 -0.00000 0.00000 -0.00004 -0.00004 2.06754 R9 2.06688 0.00001 0.00000 0.00005 0.00005 2.06693 R10 2.32358 0.00000 0.00000 -0.00115 -0.00115 2.32243 R11 2.89083 0.00012 0.00000 0.00029 0.00029 2.89112 R12 2.06980 -0.00000 0.00000 -0.00007 -0.00007 2.06974 R13 2.08319 -0.00001 0.00000 -0.00000 -0.00000 2.08318 R14 2.06662 0.00000 0.00000 0.00001 0.00001 2.06663 R15 2.07083 0.00000 0.00000 -0.00002 -0.00002 2.07081 R16 2.06990 -0.00011 0.00000 -0.00000 -0.00000 2.06990 R17 2.79792 0.00001 0.00000 0.00418 0.00418 2.80210 R18 2.59434 0.00000 0.00000 0.00000 0.00000 2.59434 R19 2.11767 -0.00000 0.00000 -0.00018 -0.00018 2.11749 R20 2.92161 0.00002 0.00000 0.00022 0.00022 2.92183 R21 2.11996 0.00001 0.00000 0.00016 0.00016 2.12012 R22 2.07939 -0.00000 0.00000 -0.00010 -0.00010 2.07929 R23 2.89492 -0.00000 0.00000 0.00000 0.00000 2.89493 R24 2.07881 -0.00001 0.00000 -0.00012 -0.00012 2.07869 R25 2.07520 -0.00000 0.00000 0.00004 0.00004 2.07524 R26 2.07524 -0.00000 0.00000 -0.00003 -0.00003 2.07522 R27 2.07294 0.00000 0.00000 -0.00000 -0.00000 2.07293 A1 1.97803 0.00010 0.00000 0.00023 0.00023 1.97827 A2 1.84413 -0.00001 0.00000 -0.00046 -0.00046 1.84367 A3 1.94175 -0.00004 0.00000 -0.00001 -0.00001 1.94174 A4 1.90849 -0.00001 0.00000 0.00046 0.00046 1.90894 A5 1.90618 -0.00004 0.00000 0.00008 0.00008 1.90626 A6 1.88193 0.00000 0.00000 -0.00033 -0.00033 1.88160 A7 2.00529 -0.00019 0.00000 -0.00076 -0.00076 2.00454 A8 2.03910 0.00029 0.00000 0.00069 0.00069 2.03979 A9 1.74119 0.00000 0.00000 -0.00045 -0.00045 1.74074 A10 2.00556 -0.00009 0.00000 0.00088 0.00088 2.00644 A11 1.86051 0.00003 0.00000 -0.00029 -0.00029 1.86022 A12 1.75868 -0.00002 0.00000 -0.00040 -0.00040 1.75827 A13 1.99459 -0.00001 0.00000 0.00011 0.00011 1.99470 A14 1.98775 -0.00002 0.00000 -0.00081 -0.00081 1.98693 A15 1.78061 0.00005 0.00000 0.00047 0.00047 1.78108 A16 1.93749 0.00001 0.00000 0.00005 0.00006 1.93755 A17 1.89413 -0.00001 0.00000 0.00134 0.00134 1.89547 A18 1.85469 -0.00002 0.00000 -0.00109 -0.00109 1.85360 A19 2.06572 0.00043 0.00000 -0.00033 -0.00033 2.06539 A20 1.89448 -0.00012 0.00000 0.00068 0.00068 1.89516 A21 1.81399 -0.00008 0.00000 0.00099 0.00099 1.81499 A22 1.92511 -0.00017 0.00000 -0.00004 -0.00004 1.92507 A23 1.90096 -0.00012 0.00000 -0.00104 -0.00104 1.89992 A24 1.84924 0.00006 0.00000 -0.00024 -0.00024 1.84900 A25 1.93763 -0.00001 0.00000 0.00002 0.00002 1.93765 A26 1.91565 -0.00003 0.00000 -0.00007 -0.00007 1.91557 A27 1.95414 0.00010 0.00000 -0.00009 -0.00009 1.95405 A28 1.89053 0.00000 0.00000 -0.00008 -0.00008 1.89045 A29 1.89016 -0.00003 0.00000 0.00033 0.00033 1.89049 A30 1.87352 -0.00004 0.00000 -0.00011 -0.00011 1.87340 A31 1.88452 -0.00007 0.00000 -0.00116 -0.00116 1.88336 A32 1.96073 -0.00001 0.00000 -0.00107 -0.00107 1.95965 A33 1.98510 0.00001 0.00000 0.00125 0.00125 1.98635 A34 1.97695 -0.00000 0.00000 0.00032 0.00032 1.97727 A35 1.85962 0.00001 0.00000 0.00001 0.00001 1.85962 A36 1.81235 0.00000 0.00000 0.00010 0.00010 1.81246 A37 1.85605 -0.00001 0.00000 -0.00070 -0.00070 1.85535 A38 1.88943 0.00000 0.00000 0.00054 0.00054 1.88997 A39 1.99092 -0.00001 0.00000 -0.00026 -0.00026 1.99066 A40 1.88593 0.00001 0.00000 0.00020 0.00020 1.88613 A41 1.91945 0.00000 0.00000 -0.00055 -0.00055 1.91890 A42 1.85185 -0.00001 0.00000 -0.00014 -0.00014 1.85171 A43 1.92070 -0.00000 0.00000 0.00023 0.00023 1.92093 A44 1.94038 -0.00000 0.00000 -0.00016 -0.00016 1.94022 A45 1.93949 0.00000 0.00000 0.00011 0.00011 1.93960 A46 1.95673 0.00000 0.00000 0.00004 0.00004 1.95677 A47 1.87173 0.00000 0.00000 -0.00001 -0.00001 1.87172 A48 1.87573 -0.00000 0.00000 -0.00009 -0.00009 1.87564 A49 1.87591 -0.00000 0.00000 0.00011 0.00011 1.87601 A50 3.03148 0.00007 0.00000 -0.00201 -0.00201 3.02947 A51 3.15758 0.00003 0.00000 0.00139 0.00139 3.15896 D1 3.02405 -0.00001 0.00000 0.00759 0.00759 3.03164 D2 -0.83251 -0.00005 0.00000 0.00899 0.00899 -0.82352 D3 1.04237 0.00002 0.00000 0.00849 0.00849 1.05086 D4 -1.16974 0.00001 0.00000 0.00797 0.00797 -1.16176 D5 1.25688 -0.00002 0.00000 0.00938 0.00938 1.26626 D6 3.13176 0.00005 0.00000 0.00888 0.00888 3.14064 D7 0.86804 -0.00001 0.00000 0.00731 0.00731 0.87535 D8 -2.98853 -0.00005 0.00000 0.00872 0.00872 -2.97981 D9 -1.11364 0.00003 0.00000 0.00821 0.00821 -1.10543 D10 -3.08945 0.00007 0.00000 -0.00095 -0.00095 -3.09040 D11 -0.83711 0.00006 0.00000 -0.00153 -0.00153 -0.83864 D12 1.15343 0.00006 0.00000 -0.00289 -0.00289 1.15055 D13 0.75319 -0.00005 0.00000 -0.00227 -0.00227 0.75092 D14 3.00553 -0.00006 0.00000 -0.00285 -0.00285 3.00268 D15 -1.28711 -0.00007 0.00000 -0.00420 -0.00420 -1.29131 D16 -1.17873 0.00000 0.00000 -0.00203 -0.00203 -1.18076 D17 1.07361 -0.00001 0.00000 -0.00262 -0.00262 1.07100 D18 3.06415 -0.00001 0.00000 -0.00397 -0.00397 3.06019 D19 0.74543 0.00006 0.00000 -0.00259 -0.00259 0.74284 D20 2.95588 0.00005 0.00000 -0.00229 -0.00229 2.95359 D21 -1.36461 0.00002 0.00000 -0.00182 -0.00182 -1.36644 D22 -3.11124 -0.00002 0.00000 -0.00185 -0.00185 -3.11309 D23 -0.90079 -0.00003 0.00000 -0.00155 -0.00155 -0.90234 D24 1.06190 -0.00005 0.00000 -0.00108 -0.00108 1.06082 D25 -1.11918 -0.00003 0.00000 -0.00207 -0.00207 -1.12125 D26 1.09127 -0.00004 0.00000 -0.00177 -0.00177 1.08950 D27 3.05396 -0.00007 0.00000 -0.00130 -0.00130 3.05266 D28 -2.36487 -0.00001 0.00000 -0.01028 -0.01028 -2.37515 D29 1.80784 -0.00003 0.00000 -0.01147 -0.01147 1.79637 D30 -0.30222 -0.00001 0.00000 -0.01187 -0.01187 -0.31409 D31 1.05584 -0.00003 0.00000 -0.01344 -0.01344 1.04240 D32 -3.13781 -0.00006 0.00000 -0.01357 -0.01357 3.13181 D33 -1.05902 -0.00006 0.00000 -0.01382 -0.01382 -1.07284 D34 -1.13987 -0.00005 0.00000 -0.01409 -0.01409 -1.15396 D35 0.94967 -0.00008 0.00000 -0.01422 -0.01422 0.93545 D36 3.02846 -0.00008 0.00000 -0.01447 -0.01447 3.01399 D37 3.12073 0.00005 0.00000 -0.01318 -0.01318 3.10756 D38 -1.07291 0.00003 0.00000 -0.01331 -0.01331 -1.08622 D39 1.00587 0.00002 0.00000 -0.01356 -0.01356 0.99232 D40 2.37262 0.00001 0.00000 0.03011 0.03011 2.40273 D41 -1.79628 0.00003 0.00000 0.03023 0.03023 -1.76605 D42 0.32577 0.00001 0.00000 0.03051 0.03051 0.35628 D43 1.03671 -0.00000 0.00000 0.00609 0.00609 1.04281 D44 -3.10361 -0.00001 0.00000 0.00561 0.00561 -3.09799 D45 -0.96173 -0.00001 0.00000 0.00588 0.00588 -0.95585 D46 -3.07662 0.00000 0.00000 0.00555 0.00555 -3.07107 D47 -0.93376 0.00000 0.00000 0.00507 0.00507 -0.92869 D48 1.20812 0.00000 0.00000 0.00534 0.00534 1.21346 D49 -1.15125 0.00000 0.00000 0.00538 0.00538 -1.14587 D50 0.99161 0.00000 0.00000 0.00489 0.00490 0.99651 D51 3.13349 0.00000 0.00000 0.00516 0.00516 3.13865 D52 -1.04707 0.00001 0.00000 0.00395 0.00395 -1.04312 D53 1.03632 0.00001 0.00000 0.00391 0.00391 1.04023 D54 3.13602 0.00001 0.00000 0.00415 0.00415 3.14017 D55 1.07933 0.00001 0.00000 0.00406 0.00406 1.08340 D56 -3.12046 0.00001 0.00000 0.00402 0.00402 -3.11644 D57 -1.02077 0.00001 0.00000 0.00426 0.00426 -1.01650 D58 3.11332 -0.00000 0.00000 0.00371 0.00371 3.11703 D59 -1.08647 0.00000 0.00000 0.00366 0.00366 -1.08281 D60 1.01323 0.00000 0.00000 0.00391 0.00391 1.01713 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.055940 0.001800 NO RMS Displacement 0.015263 0.001200 NO Predicted change in Energy=-3.435420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071967 -0.066154 -0.010379 2 6 0 0.013276 0.015080 1.493567 3 6 0 1.299580 0.134578 2.147097 4 1 0 1.250102 0.141960 3.240048 5 1 0 2.043893 -0.584427 1.793029 6 6 0 -1.091824 0.868220 2.092531 7 6 0 -2.492830 0.772932 1.485287 8 1 0 -2.879527 -0.248021 1.549383 9 1 0 -3.177296 1.435067 2.027426 10 1 0 -2.505394 1.080433 0.434066 11 1 0 -1.131614 0.681118 3.170955 12 1 0 -0.723237 1.900794 1.977806 13 1 0 -0.896971 -0.264679 -0.470762 14 1 0 0.441621 0.914436 -0.346142 15 1 0 0.788185 -0.823600 -0.338558 16 1 0 1.680161 1.238705 1.764420 17 8 0 2.072010 2.531941 1.153913 18 6 0 3.390429 2.440970 0.782088 19 1 0 3.580039 2.894141 -0.225021 20 6 0 4.365168 3.129285 1.765315 21 1 0 4.254126 2.653671 2.751291 22 6 0 5.831832 3.083620 1.325296 23 1 0 6.181382 2.048177 1.217363 24 1 0 5.969156 3.576476 0.353605 25 1 0 6.494291 3.581529 2.043999 26 1 0 4.041546 4.172938 1.891987 27 1 0 3.748392 1.383371 0.672321 28 17 0 -0.775190 -2.109179 1.970009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507281 0.000000 3 C 2.490387 1.447742 0.000000 4 H 3.463608 2.143835 1.094095 0.000000 5 H 2.722017 2.138338 1.093771 1.803221 0.000000 6 C 2.578700 1.519162 2.502003 2.707188 3.468805 7 C 3.085331 2.618202 3.902290 4.181728 4.745418 8 H 3.343239 2.905279 4.238936 4.479315 4.940910 9 H 4.118741 3.532863 4.663476 4.769112 5.603046 10 H 2.855693 2.932784 4.278661 4.781005 5.031357 11 H 3.482514 2.137291 2.694011 2.442956 3.685666 12 H 2.907595 2.081551 2.690718 2.929302 3.723905 13 H 1.090965 2.182980 3.440556 4.306435 3.725006 14 H 1.100426 2.092092 2.749638 3.756476 3.064297 15 H 1.092883 2.158830 2.712583 3.735250 2.485491 16 H 2.727426 2.085455 1.228975 1.888194 1.859282 17 O 3.479345 3.269302 2.707472 3.277117 3.181353 18 C 4.233894 4.218567 3.399168 3.988485 3.462396 19 H 4.595213 4.895338 4.294487 5.000980 4.304962 20 C 5.638749 5.358272 4.302540 4.560985 4.379582 21 H 5.702168 5.150616 3.929405 3.946104 4.035923 22 C 6.699339 6.580262 5.469325 5.771645 5.293564 23 H 6.580478 6.500407 5.325247 5.660604 4.937692 24 H 6.941043 7.032465 6.071920 6.511292 5.898537 25 H 7.666309 7.417957 6.235152 6.384566 6.101165 26 H 6.111174 5.802886 4.887925 5.085097 5.160710 27 H 4.010399 4.061743 3.119475 3.791540 2.834348 28 Cl 2.968764 2.315416 3.061124 3.283661 3.209894 6 7 8 9 10 6 C 0.000000 7 C 1.529916 0.000000 8 H 2.176438 1.093612 0.000000 9 H 2.162117 1.095824 1.774818 0.000000 10 H 2.189457 1.095346 1.774458 1.765224 0.000000 11 H 1.095257 2.168598 2.558905 2.461892 3.088250 12 H 1.102373 2.155484 3.074173 2.498354 2.496439 13 H 2.809252 2.729383 2.830510 3.785494 2.283651 14 H 2.881096 3.461960 3.996792 4.359065 3.053060 15 H 3.508116 4.079263 4.165060 5.140477 3.882004 16 H 2.815815 4.208172 4.800765 4.868533 4.394742 17 O 3.695783 4.903232 5.692302 5.433357 4.855685 18 C 4.927616 6.155452 6.865257 6.760009 6.060768 19 H 5.594793 6.656157 7.399167 7.270763 6.384075 20 C 5.915932 7.256925 7.996151 7.734846 7.292094 21 H 5.674591 7.117680 7.794447 7.565383 7.316811 22 C 7.309833 8.640885 9.329406 9.185592 8.620695 23 H 7.420090 8.771544 9.353225 9.413658 8.775543 24 H 7.759894 8.985866 9.713694 9.541745 8.834857 25 H 8.056894 9.432323 10.137976 9.906925 9.478485 26 H 6.108426 7.377230 8.219702 7.721785 7.385901 27 H 5.070510 6.323481 6.881859 7.057205 6.265650 28 Cl 2.996694 3.389957 2.840610 4.281949 3.940350 11 12 13 14 15 11 H 0.000000 12 H 1.754418 0.000000 13 H 3.769839 3.273368 0.000000 14 H 3.859984 2.780383 1.788203 0.000000 15 H 4.273931 3.882300 1.780343 1.772267 0.000000 16 H 3.193011 2.502042 3.727976 2.468522 3.077538 17 O 4.213930 2.981702 4.390387 2.743110 3.890414 18 C 5.408570 4.317844 5.222256 3.506947 4.322607 19 H 6.215287 4.935318 5.484719 3.712623 4.650691 20 C 6.179316 5.238912 6.648995 4.975744 5.731176 21 H 5.750937 5.093059 6.740340 5.210972 5.800976 22 C 7.593948 6.692815 7.727465 6.045944 6.593417 23 H 7.691896 6.947931 7.635584 6.055970 6.305121 24 H 8.169546 7.087599 7.910610 6.174929 6.832438 25 H 8.236312 7.410935 8.703337 7.032849 7.592191 26 H 6.371039 5.279503 7.047267 5.346636 6.365931 27 H 5.527276 4.686948 5.059852 3.491690 3.828239 28 Cl 3.058606 4.010317 3.061760 3.998429 3.070234 16 17 18 19 20 16 H 0.000000 17 O 1.482809 0.000000 18 C 2.309856 1.372865 0.000000 19 H 3.210588 2.075283 1.120528 0.000000 20 C 3.283833 2.447286 1.546166 2.152477 0.000000 21 H 3.098603 2.707040 2.160781 3.061152 1.100312 22 C 4.564309 3.803943 2.582348 2.740430 1.531929 23 H 4.606029 4.138235 2.851871 3.092428 2.183501 24 H 5.084393 4.113307 2.850053 2.551131 2.183044 25 H 5.361234 4.631464 3.539386 3.756836 2.194391 26 H 3.768572 2.667714 2.157671 2.515956 1.099995 27 H 2.343329 2.088397 1.121918 1.765217 2.150178 28 Cl 4.156843 5.505683 6.282308 6.987087 7.342117 21 22 23 24 25 21 H 0.000000 22 C 2.169671 0.000000 23 H 2.536507 1.098170 0.000000 24 H 3.088979 1.098156 1.768281 0.000000 25 H 2.525771 1.096949 1.769860 1.770091 0.000000 26 H 1.758342 2.170916 3.090085 2.537335 2.527614 27 H 2.488282 2.767300 2.580403 3.137369 3.775362 28 Cl 6.970593 8.428141 8.139040 8.968034 9.232279 26 27 28 26 H 0.000000 27 H 3.058629 0.000000 28 Cl 7.916567 5.860434 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 1.261860 0.042602 1.543179 2 6 0 1.343630 -0.063213 0.041842 3 6 0 0.229940 -0.746666 -0.581491 4 1 0 0.322888 -0.862807 -1.665426 5 1 0 -0.027642 -1.697317 -0.105834 6 6 0 1.845074 1.160099 -0.706433 7 6 0 3.044612 1.919221 -0.135918 8 1 0 3.922364 1.270595 -0.066479 9 1 0 3.291927 2.764704 -0.787703 10 1 0 2.836633 2.324807 0.860088 11 1 0 2.033732 0.879093 -1.748082 12 1 0 0.973750 1.835048 -0.727997 13 1 0 2.160745 0.462907 1.996560 14 1 0 0.406417 0.703902 1.747719 15 1 0 1.049905 -0.928370 1.997802 16 1 0 -0.703513 0.017797 -0.347733 17 8 0 -1.759678 0.964386 0.084940 18 6 0 -2.839061 0.228454 0.506954 19 1 0 -3.293290 0.640052 1.444956 20 6 0 -3.979803 0.140787 -0.533071 21 1 0 -3.580692 -0.328952 -1.444522 22 6 0 -5.211756 -0.628146 -0.045384 23 1 0 -4.954492 -1.662417 0.219334 24 1 0 -5.641536 -0.160199 0.850307 25 1 0 -6.000676 -0.669584 -0.806427 26 1 0 -4.262354 1.165344 -0.816684 27 1 0 -2.577054 -0.828515 0.776895 28 17 0 3.173726 -1.468235 -0.152610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9153944 0.3443023 0.3184043 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 618.4708032798 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= 4.06D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523058/Gau-19170.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 0.003217 0.000106 0.000406 Ang= 0.37 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 8.22D-15 for 498. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 1455 511. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 498. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1580 470. Error on total polarization charges = 0.01134 SCF Done: E(RB3LYP) = -851.192167908 A.U. after 9 cycles NFock= 9 Conv=0.62D-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 0.000026981 -0.000061357 -0.000019760 2 6 -0.000006159 -0.000037396 -0.000014482 3 6 -0.000025543 0.000021728 -0.000068870 4 1 0.000010832 -0.000007466 -0.000002970 5 1 0.000020648 0.000005150 0.000007514 6 6 -0.000006654 0.000039798 -0.000094359 7 6 -0.000078342 0.000111072 -0.000046541 8 1 -0.000023457 0.000000336 -0.000006146 9 1 0.000000618 0.000004803 0.000004636 10 1 -0.000052591 -0.000015082 0.000086251 11 1 -0.000004836 -0.000051126 -0.000026306 12 1 0.000074081 -0.000021258 0.000055287 13 1 0.000068507 -0.000063246 -0.000050729 14 1 0.000008528 0.000098626 -0.000003580 15 1 0.000016359 0.000016015 -0.000004117 16 1 -0.000061410 -0.000048707 0.000028652 17 8 0.000081033 0.000020269 0.000089226 18 6 -0.000019179 -0.000053130 -0.000016946 19 1 -0.000010982 -0.000001580 0.000004167 20 6 -0.000001457 -0.000026310 -0.000007169 21 1 -0.000024405 0.000004855 0.000017856 22 6 0.000003986 -0.000017965 0.000020208 23 1 0.000001112 -0.000003220 0.000006094 24 1 0.000004868 0.000001635 0.000017028 25 1 0.000001202 -0.000011984 0.000019324 26 1 -0.000023060 0.000062271 -0.000013363 27 1 0.000009008 -0.000005876 -0.000009082 28 17 0.000010312 0.000039145 0.000028177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111072 RMS 0.000038626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421078 RMS 0.000065102 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 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02483 0.00172 0.00185 0.00225 0.00259 Eigenvalues --- 0.00355 0.00394 0.00470 0.00718 0.01567 Eigenvalues --- 0.02761 0.03072 0.03353 0.03932 0.03974 Eigenvalues --- 0.04249 0.04380 0.04487 0.04664 0.04690 Eigenvalues --- 0.04709 0.04744 0.04886 0.05005 0.05081 Eigenvalues --- 0.05261 0.05436 0.06388 0.06695 0.06902 Eigenvalues --- 0.07337 0.07900 0.08195 0.10307 0.10932 Eigenvalues --- 0.10978 0.11053 0.11639 0.12299 0.13152 Eigenvalues --- 0.13298 0.14068 0.14424 0.14853 0.15213 Eigenvalues --- 0.15975 0.16331 0.17551 0.17567 0.17918 Eigenvalues --- 0.20267 0.23418 0.23710 0.25645 0.26402 Eigenvalues --- 0.26443 0.27106 0.29805 0.29971 0.32171 Eigenvalues --- 0.32756 0.33078 0.33114 0.33273 0.33391 Eigenvalues --- 0.33578 0.33873 0.34031 0.34300 0.34495 Eigenvalues --- 0.34593 0.34898 0.34939 0.35452 0.37410 Eigenvalues --- 0.42242 0.44698 0.79433 Eigenvectors required to have negative eigenvalues: R17 R7 R10 A50 D11 1 0.64109 -0.57234 -0.28310 -0.14923 -0.12823 R5 D13 D19 D20 D21 1 0.11961 0.10935 0.09025 0.08265 0.07978 RFO step: Lambda0=1.693417591D-07 Lambda=-6.05101049D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01092994 RMS(Int)= 0.00005320 Iteration 2 RMS(Cart)= 0.00007773 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84835 0.00006 0.00000 0.00003 0.00003 2.84838 R2 2.06163 -0.00003 0.00000 0.00006 0.00006 2.06169 R3 2.07950 0.00009 0.00000 0.00022 0.00022 2.07973 R4 2.06525 0.00000 0.00000 0.00004 0.00004 2.06529 R5 2.73584 -0.00004 0.00000 -0.00030 -0.00030 2.73554 R6 2.87080 0.00010 0.00000 -0.00005 -0.00005 2.87075 R7 4.37550 -0.00003 0.00000 -0.00058 -0.00058 4.37492 R8 2.06754 -0.00000 0.00000 0.00001 0.00001 2.06755 R9 2.06693 0.00001 0.00000 -0.00003 -0.00003 2.06690 R10 2.32243 -0.00008 0.00000 0.00081 0.00081 2.32323 R11 2.89112 0.00010 0.00000 -0.00004 -0.00004 2.89109 R12 2.06974 -0.00001 0.00000 0.00001 0.00001 2.06975 R13 2.08318 -0.00000 0.00000 -0.00001 -0.00001 2.08318 R14 2.06663 0.00001 0.00000 0.00003 0.00003 2.06665 R15 2.07081 0.00001 0.00000 0.00001 0.00001 2.07082 R16 2.06990 -0.00010 0.00000 -0.00005 -0.00005 2.06986 R17 2.80210 -0.00001 0.00000 -0.00295 -0.00295 2.79915 R18 2.59434 -0.00006 0.00000 0.00004 0.00004 2.59438 R19 2.11749 -0.00000 0.00000 0.00010 0.00010 2.11759 R20 2.92183 -0.00002 0.00000 -0.00014 -0.00014 2.92169 R21 2.12012 0.00001 0.00000 -0.00011 -0.00011 2.12001 R22 2.07929 0.00001 0.00000 0.00007 0.00007 2.07936 R23 2.89493 -0.00000 0.00000 -0.00001 -0.00001 2.89492 R24 2.07869 0.00007 0.00000 0.00012 0.00012 2.07881 R25 2.07524 -0.00000 0.00000 -0.00002 -0.00002 2.07522 R26 2.07522 -0.00000 0.00000 0.00001 0.00001 2.07523 R27 2.07293 0.00000 0.00000 0.00000 0.00000 2.07294 A1 1.97827 0.00011 0.00000 0.00000 0.00000 1.97827 A2 1.84367 -0.00005 0.00000 0.00002 0.00002 1.84369 A3 1.94174 -0.00003 0.00000 -0.00007 -0.00007 1.94167 A4 1.90894 -0.00000 0.00000 -0.00005 -0.00005 1.90889 A5 1.90626 -0.00005 0.00000 -0.00014 -0.00014 1.90612 A6 1.88160 0.00002 0.00000 0.00026 0.00026 1.88187 A7 2.00454 -0.00011 0.00000 0.00033 0.00033 2.00486 A8 2.03979 0.00026 0.00000 -0.00014 -0.00014 2.03966 A9 1.74074 0.00001 0.00000 0.00036 0.00036 1.74110 A10 2.00644 -0.00016 0.00000 -0.00056 -0.00056 2.00587 A11 1.86022 0.00004 0.00000 0.00022 0.00022 1.86044 A12 1.75827 -0.00001 0.00000 -0.00004 -0.00004 1.75823 A13 1.99470 0.00003 0.00000 0.00011 0.00011 1.99481 A14 1.98693 0.00005 0.00000 0.00065 0.00065 1.98758 A15 1.78108 -0.00011 0.00000 -0.00084 -0.00084 1.78024 A16 1.93755 -0.00003 0.00000 0.00003 0.00003 1.93757 A17 1.89547 0.00003 0.00000 -0.00080 -0.00080 1.89467 A18 1.85360 0.00003 0.00000 0.00075 0.00075 1.85435 A19 2.06539 0.00042 0.00000 0.00030 0.00030 2.06570 A20 1.89516 -0.00017 0.00000 -0.00044 -0.00045 1.89471 A21 1.81499 -0.00016 0.00000 -0.00064 -0.00064 1.81435 A22 1.92507 -0.00013 0.00000 0.00009 0.00009 1.92516 A23 1.89992 -0.00004 0.00000 0.00059 0.00059 1.90051 A24 1.84900 0.00005 0.00000 0.00006 0.00006 1.84906 A25 1.93765 0.00001 0.00000 -0.00002 -0.00002 1.93763 A26 1.91557 -0.00003 0.00000 -0.00000 -0.00000 1.91557 A27 1.95405 0.00008 0.00000 0.00005 0.00005 1.95410 A28 1.89045 -0.00001 0.00000 -0.00002 -0.00002 1.89043 A29 1.89049 -0.00003 0.00000 -0.00012 -0.00012 1.89037 A30 1.87340 -0.00002 0.00000 0.00012 0.00012 1.87352 A31 1.88336 0.00002 0.00000 0.00068 0.00068 1.88404 A32 1.95965 0.00003 0.00000 0.00070 0.00070 1.96035 A33 1.98635 -0.00011 0.00000 -0.00094 -0.00094 1.98541 A34 1.97727 0.00002 0.00000 -0.00024 -0.00024 1.97703 A35 1.85962 0.00001 0.00000 0.00004 0.00004 1.85967 A36 1.81246 -0.00001 0.00000 -0.00004 -0.00004 1.81242 A37 1.85535 0.00007 0.00000 0.00056 0.00056 1.85590 A38 1.88997 -0.00001 0.00000 -0.00035 -0.00035 1.88962 A39 1.99066 0.00003 0.00000 0.00021 0.00021 1.99088 A40 1.88613 -0.00002 0.00000 -0.00013 -0.00013 1.88600 A41 1.91890 -0.00000 0.00000 0.00034 0.00034 1.91925 A42 1.85171 0.00001 0.00000 0.00008 0.00008 1.85179 A43 1.92093 0.00000 0.00000 -0.00017 -0.00017 1.92076 A44 1.94022 0.00000 0.00000 0.00008 0.00008 1.94030 A45 1.93960 0.00000 0.00000 -0.00004 -0.00004 1.93956 A46 1.95677 -0.00000 0.00000 -0.00005 -0.00005 1.95672 A47 1.87172 -0.00000 0.00000 0.00002 0.00002 1.87173 A48 1.87564 -0.00000 0.00000 0.00005 0.00005 1.87569 A49 1.87601 0.00000 0.00000 -0.00006 -0.00006 1.87596 A50 3.02947 -0.00013 0.00000 0.00077 0.00077 3.03024 A51 3.15896 0.00002 0.00000 -0.00095 -0.00095 3.15801 D1 3.03164 -0.00001 0.00000 -0.00364 -0.00364 3.02800 D2 -0.82352 -0.00009 0.00000 -0.00434 -0.00434 -0.82787 D3 1.05086 -0.00001 0.00000 -0.00423 -0.00423 1.04663 D4 -1.16176 0.00002 0.00000 -0.00369 -0.00369 -1.16545 D5 1.26626 -0.00007 0.00000 -0.00439 -0.00439 1.26186 D6 3.14064 0.00001 0.00000 -0.00428 -0.00428 3.13636 D7 0.87535 0.00000 0.00000 -0.00340 -0.00340 0.87196 D8 -2.97981 -0.00009 0.00000 -0.00410 -0.00410 -2.98391 D9 -1.10543 -0.00000 0.00000 -0.00399 -0.00399 -1.10942 D10 -3.09040 0.00002 0.00000 0.00072 0.00072 -3.08968 D11 -0.83864 0.00005 0.00000 0.00147 0.00147 -0.83717 D12 1.15055 0.00004 0.00000 0.00214 0.00214 1.15268 D13 0.75092 -0.00006 0.00000 0.00124 0.00124 0.75217 D14 3.00268 -0.00003 0.00000 0.00199 0.00199 3.00468 D15 -1.29131 -0.00004 0.00000 0.00266 0.00266 -1.28865 D16 -1.18076 0.00001 0.00000 0.00144 0.00144 -1.17932 D17 1.07100 0.00003 0.00000 0.00219 0.00219 1.07319 D18 3.06019 0.00003 0.00000 0.00286 0.00286 3.06304 D19 0.74284 0.00006 0.00000 0.00053 0.00053 0.74337 D20 2.95359 0.00007 0.00000 0.00050 0.00050 2.95408 D21 -1.36644 -0.00001 0.00000 0.00008 0.00008 -1.36635 D22 -3.11309 -0.00001 0.00000 0.00018 0.00018 -3.11291 D23 -0.90234 -0.00000 0.00000 0.00015 0.00015 -0.90219 D24 1.06082 -0.00008 0.00000 -0.00026 -0.00026 1.06056 D25 -1.12125 -0.00003 0.00000 0.00018 0.00018 -1.12107 D26 1.08950 -0.00003 0.00000 0.00015 0.00015 1.08965 D27 3.05266 -0.00011 0.00000 -0.00026 -0.00026 3.05240 D28 -2.37515 0.00000 0.00000 0.00307 0.00307 -2.37207 D29 1.79637 0.00001 0.00000 0.00395 0.00395 1.80032 D30 -0.31409 -0.00001 0.00000 0.00393 0.00393 -0.31016 D31 1.04240 -0.00000 0.00000 0.00337 0.00337 1.04577 D32 3.13181 -0.00002 0.00000 0.00333 0.00333 3.13514 D33 -1.07284 -0.00003 0.00000 0.00351 0.00351 -1.06933 D34 -1.15396 0.00000 0.00000 0.00366 0.00366 -1.15030 D35 0.93545 -0.00002 0.00000 0.00362 0.00362 0.93907 D36 3.01399 -0.00002 0.00000 0.00380 0.00380 3.01779 D37 3.10756 0.00004 0.00000 0.00320 0.00320 3.11076 D38 -1.08622 0.00002 0.00000 0.00316 0.00316 -1.08306 D39 0.99232 0.00001 0.00000 0.00334 0.00334 0.99565 D40 2.40273 -0.00004 0.00000 -0.02063 -0.02063 2.38210 D41 -1.76605 -0.00008 0.00000 -0.02074 -0.02074 -1.78679 D42 0.35628 -0.00006 0.00000 -0.02090 -0.02090 0.33537 D43 1.04281 -0.00001 0.00000 -0.00371 -0.00371 1.03910 D44 -3.09799 -0.00001 0.00000 -0.00338 -0.00338 -3.10138 D45 -0.95585 -0.00000 0.00000 -0.00356 -0.00356 -0.95941 D46 -3.07107 -0.00003 0.00000 -0.00340 -0.00340 -3.07447 D47 -0.92869 -0.00003 0.00000 -0.00308 -0.00308 -0.93176 D48 1.21346 -0.00002 0.00000 -0.00325 -0.00325 1.21021 D49 -1.14587 -0.00002 0.00000 -0.00319 -0.00319 -1.14907 D50 0.99651 -0.00001 0.00000 -0.00287 -0.00287 0.99364 D51 3.13865 -0.00001 0.00000 -0.00304 -0.00304 3.13561 D52 -1.04312 -0.00000 0.00000 -0.00142 -0.00142 -1.04454 D53 1.04023 0.00000 0.00000 -0.00137 -0.00137 1.03885 D54 3.14017 0.00000 0.00000 -0.00151 -0.00151 3.13866 D55 1.08340 -0.00000 0.00000 -0.00147 -0.00147 1.08192 D56 -3.11644 0.00000 0.00000 -0.00143 -0.00143 -3.11787 D57 -1.01650 0.00000 0.00000 -0.00156 -0.00156 -1.01806 D58 3.11703 0.00001 0.00000 -0.00127 -0.00127 3.11576 D59 -1.08281 0.00001 0.00000 -0.00123 -0.00123 -1.08403 D60 1.01713 0.00001 0.00000 -0.00136 -0.00136 1.01578 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.043339 0.001800 NO RMS Displacement 0.010935 0.001200 NO Predicted change in Energy=-2.946139D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070888 -0.064332 -0.013206 2 6 0 0.011939 0.010939 1.491055 3 6 0 1.298044 0.123529 2.145853 4 1 0 1.248031 0.125872 3.238809 5 1 0 2.041144 -0.595212 1.788757 6 6 0 -1.090027 0.866044 2.092921 7 6 0 -2.491400 0.778584 1.485394 8 1 0 -2.883509 -0.240361 1.548792 9 1 0 -3.172439 1.443977 2.027871 10 1 0 -2.502185 1.086664 0.434348 11 1 0 -1.130390 0.674812 3.170604 12 1 0 -0.716721 1.897350 1.982159 13 1 0 -0.897939 -0.261372 -0.474536 14 1 0 0.440246 0.917818 -0.345095 15 1 0 0.787267 -0.820429 -0.344200 16 1 0 1.680619 1.229557 1.769332 17 8 0 2.073852 2.525010 1.168283 18 6 0 3.391069 2.434339 0.792069 19 1 0 3.575623 2.875883 -0.221183 20 6 0 4.366156 3.138443 1.763585 21 1 0 4.257366 2.676605 2.756377 22 6 0 5.832187 3.089650 1.321807 23 1 0 6.184265 2.053581 1.229323 24 1 0 5.966586 3.567771 0.342370 25 1 0 6.494534 3.600401 2.031548 26 1 0 4.040626 4.183223 1.875828 27 1 0 3.752267 1.376766 0.693867 28 17 0 -0.784824 -2.111731 1.959207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507296 0.000000 3 C 2.490530 1.447586 0.000000 4 H 3.463732 2.143776 1.094101 0.000000 5 H 2.722280 2.138625 1.093756 1.803231 0.000000 6 C 2.578583 1.519137 2.501403 2.706922 3.468719 7 C 3.085714 2.618400 3.901948 4.181368 4.745872 8 H 3.346533 2.906907 4.239610 4.478829 4.943249 9 H 4.118272 3.532992 4.662910 4.769101 5.603295 10 H 2.854085 2.931660 4.277689 4.780401 5.030403 11 H 3.482248 2.136944 2.692827 2.441899 3.685252 12 H 2.906889 2.081028 2.689334 2.928746 3.722376 13 H 1.090998 2.183021 3.440484 4.306283 3.724534 14 H 1.100543 2.092205 2.751643 3.758199 3.066831 15 H 1.092904 2.158811 2.711515 3.734400 2.484438 16 H 2.728154 2.084936 1.229402 1.888018 1.860144 17 O 3.480298 3.267448 2.706406 3.274892 3.181484 18 C 4.232662 4.216630 3.399019 3.988504 3.463216 19 H 4.579442 4.882572 4.285520 4.995176 4.294530 20 C 5.644828 5.367938 4.318466 4.579800 4.398465 21 H 5.719259 5.170151 3.955821 3.974301 4.068503 22 C 6.702419 6.586531 5.480454 5.785616 5.307378 23 H 6.588081 6.506804 5.332943 5.667495 4.949194 24 H 6.933820 7.030530 6.075413 6.519263 5.901827 25 H 7.672973 7.429697 6.253416 6.407466 6.123300 26 H 6.113018 5.812600 4.906708 5.110616 5.180632 27 H 4.016126 4.060917 3.114816 3.783207 2.831152 28 Cl 2.968922 2.315108 3.060974 3.282796 3.211694 6 7 8 9 10 6 C 0.000000 7 C 1.529897 0.000000 8 H 2.176416 1.093626 0.000000 9 H 2.162101 1.095830 1.774822 0.000000 10 H 2.189458 1.095321 1.774370 1.765284 0.000000 11 H 1.095263 2.168652 2.557586 2.463214 3.088453 12 H 1.102369 2.155898 3.074506 2.497636 2.498161 13 H 2.810658 2.731658 2.834922 3.787295 2.284048 14 H 2.878948 3.458993 3.996941 4.354229 3.048596 15 H 3.508274 4.080922 4.170671 5.141355 3.881190 16 H 2.813064 4.205917 4.800059 4.864667 4.392999 17 O 3.690156 4.898172 5.689244 5.425043 4.852588 18 C 4.922600 6.150258 6.862725 6.751864 6.055959 19 H 5.582367 6.642277 7.386757 7.255684 6.369519 20 C 5.919645 7.257576 8.001257 7.731202 7.290458 21 H 5.684445 7.124866 7.807628 7.566511 7.321970 22 C 7.311367 8.640017 9.332945 9.180961 8.617498 23 H 7.421008 8.772591 9.358887 9.410484 8.776179 24 H 7.756258 8.979065 9.709867 9.532743 8.825215 25 H 8.062632 9.434402 10.145551 9.904572 9.476859 26 H 6.113461 7.376406 8.223059 7.717181 7.380712 27 H 5.066162 6.322003 6.883279 7.052350 6.266552 28 Cl 2.996360 3.389812 2.841645 4.283512 3.937544 11 12 13 14 15 11 H 0.000000 12 H 1.754458 0.000000 13 H 3.770613 3.275404 0.000000 14 H 3.858250 2.777439 1.788291 0.000000 15 H 4.273992 3.880754 1.780296 1.772548 0.000000 16 H 3.189526 2.497695 3.729178 2.471135 3.076936 17 O 4.207100 2.973827 4.392530 2.746279 3.890356 18 C 5.403421 4.310292 5.221756 3.507183 4.320233 19 H 6.204474 4.923054 5.469855 3.698643 4.631715 20 C 6.185564 5.236767 6.654219 4.979004 5.737933 21 H 5.762523 5.093937 6.756306 5.223300 5.821032 22 C 7.597826 6.689233 7.729863 6.047184 6.596629 23 H 7.692448 6.943686 7.643282 6.063209 6.313754 24 H 8.169161 7.081371 7.902618 6.167276 6.822978 25 H 8.245968 7.409792 8.708754 7.035558 7.600053 26 H 6.381598 5.279098 7.047557 5.343978 6.367841 27 H 5.519720 4.680017 5.066861 3.501365 3.833598 28 Cl 3.058058 4.009725 3.059368 3.998597 3.073210 16 17 18 19 20 16 H 0.000000 17 O 1.481246 0.000000 18 C 2.309152 1.372888 0.000000 19 H 3.203682 2.075824 1.120581 0.000000 20 C 3.294843 2.446497 1.546092 2.152484 0.000000 21 H 3.115739 2.704211 2.160479 3.061103 1.100348 22 C 4.571186 3.803613 2.582462 2.742006 1.531925 23 H 4.610147 4.137809 2.852737 3.095991 2.183548 24 H 5.086549 4.113741 2.849594 2.552059 2.183014 25 H 5.372470 4.630780 3.539421 3.757628 2.194356 26 H 3.782211 2.668050 2.157557 2.514522 1.100061 27 H 2.338808 2.088208 1.121860 1.765184 2.150503 28 Cl 4.156762 5.504267 6.282281 6.974518 7.357663 21 22 23 24 25 21 H 0.000000 22 C 2.169945 0.000000 23 H 2.536335 1.098158 0.000000 24 H 3.089182 1.098162 1.768287 0.000000 25 H 2.526598 1.096951 1.769882 1.770061 0.000000 26 H 1.758477 2.170836 3.090070 2.537636 2.526974 27 H 2.489710 2.766649 2.580582 3.134847 3.775443 28 Cl 6.999094 8.440704 8.151734 8.969529 9.253256 26 27 28 26 H 0.000000 27 H 3.058821 0.000000 28 Cl 7.932110 5.861390 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 1.261623 0.034900 1.543558 2 6 0 1.345153 -0.065510 0.041932 3 6 0 0.234907 -0.750848 -0.585103 4 1 0 0.329816 -0.863469 -1.669246 5 1 0 -0.021113 -1.703533 -0.112717 6 6 0 1.841820 1.162597 -0.701607 7 6 0 3.037858 1.924932 -0.128088 8 1 0 3.919326 1.280803 -0.063809 9 1 0 3.279553 2.775733 -0.775052 10 1 0 2.829095 2.323150 0.870695 11 1 0 2.032042 0.885730 -1.744084 12 1 0 0.967176 1.833292 -0.721192 13 1 0 2.159958 0.453683 1.999509 14 1 0 0.405813 0.695479 1.749521 15 1 0 1.049481 -0.937816 1.994399 16 1 0 -0.700906 0.011420 -0.351370 17 8 0 -1.758754 0.954581 0.079322 18 6 0 -2.836799 0.216919 0.501809 19 1 0 -3.279873 0.615824 1.450631 20 6 0 -3.988071 0.150453 -0.528023 21 1 0 -3.598829 -0.303575 -1.451665 22 6 0 -5.217103 -0.624204 -0.042039 23 1 0 -4.960249 -1.664062 0.200184 24 1 0 -5.635994 -0.172184 0.866899 25 1 0 -6.014141 -0.648794 -0.795318 26 1 0 -4.270972 1.180668 -0.790238 27 1 0 -2.576325 -0.845008 0.752873 28 17 0 3.181167 -1.461731 -0.156426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9206768 0.3437807 0.3180270 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 618.4284918809 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= 4.06D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523058/Gau-19170.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.002237 -0.000093 -0.000392 Ang= -0.26 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 5.11D-15 for 459. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1453 511. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 459. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1462 496. Error on total polarization charges = 0.01137 SCF Done: E(RB3LYP) = -851.192169232 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 0.000035077 -0.000039564 -0.000027223 2 6 -0.000012437 -0.000034978 -0.000010268 3 6 0.000007393 0.000021460 -0.000025389 4 1 -0.000002471 -0.000015030 -0.000004995 5 1 -0.000002855 -0.000001207 -0.000010894 6 6 0.000020612 0.000020924 -0.000063315 7 6 -0.000057056 0.000094614 -0.000025233 8 1 -0.000005584 0.000004948 -0.000016190 9 1 -0.000000831 0.000002040 0.000001839 10 1 -0.000054888 0.000007140 0.000075517 11 1 -0.000045971 -0.000026384 -0.000013755 12 1 0.000012360 0.000000027 0.000035618 13 1 0.000067583 -0.000011064 -0.000033098 14 1 -0.000004714 0.000013406 -0.000002327 15 1 0.000011937 0.000018549 -0.000007839 16 1 -0.000006958 -0.000004394 -0.000009451 17 8 0.000003048 0.000007139 0.000013417 18 6 -0.000000706 -0.000006852 0.000004732 19 1 -0.000001753 0.000005421 0.000010555 20 6 -0.000001277 -0.000002609 0.000013642 21 1 -0.000004451 0.000000866 0.000012464 22 6 0.000003161 -0.000013702 0.000017499 23 1 -0.000000314 -0.000006771 0.000006492 24 1 0.000005963 0.000001916 0.000018630 25 1 0.000003047 -0.000014748 0.000019632 26 1 0.000013831 -0.000016794 0.000008955 27 1 0.000008092 0.000000298 0.000005156 28 17 0.000010163 -0.000004652 0.000005830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094614 RMS 0.000023832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329470 RMS 0.000048381 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 3 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02494 0.00156 0.00201 0.00223 0.00278 Eigenvalues --- 0.00350 0.00424 0.00465 0.00718 0.01569 Eigenvalues --- 0.02773 0.03080 0.03353 0.03953 0.03976 Eigenvalues --- 0.04260 0.04393 0.04493 0.04664 0.04690 Eigenvalues --- 0.04709 0.04745 0.04884 0.05006 0.05081 Eigenvalues --- 0.05265 0.05439 0.06391 0.06696 0.06905 Eigenvalues --- 0.07355 0.07913 0.08196 0.10308 0.10934 Eigenvalues --- 0.10983 0.11053 0.11644 0.12299 0.13154 Eigenvalues --- 0.13298 0.14077 0.14425 0.14856 0.15213 Eigenvalues --- 0.15976 0.16332 0.17553 0.17570 0.17919 Eigenvalues --- 0.20271 0.23419 0.23715 0.25646 0.26399 Eigenvalues --- 0.26432 0.27108 0.29807 0.29971 0.32172 Eigenvalues --- 0.32756 0.33078 0.33114 0.33273 0.33391 Eigenvalues --- 0.33578 0.33872 0.34031 0.34300 0.34495 Eigenvalues --- 0.34593 0.34897 0.34939 0.35452 0.37411 Eigenvalues --- 0.42244 0.44696 0.79166 Eigenvectors required to have negative eigenvalues: R17 R7 R10 A50 D11 1 0.64147 -0.57192 -0.28341 -0.15041 -0.12838 R5 D13 D19 D20 D21 1 0.11953 0.10881 0.08812 0.08112 0.07822 RFO step: Lambda0=1.227877730D-10 Lambda=-5.71574485D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00172390 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84838 0.00005 0.00000 0.00004 0.00004 2.84842 R2 2.06169 -0.00005 0.00000 -0.00002 -0.00002 2.06167 R3 2.07973 0.00000 0.00000 0.00001 0.00001 2.07973 R4 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R5 2.73554 -0.00000 0.00000 0.00006 0.00006 2.73560 R6 2.87075 0.00015 0.00000 0.00007 0.00007 2.87082 R7 4.37492 0.00000 0.00000 -0.00060 -0.00060 4.37432 R8 2.06755 0.00000 0.00000 0.00001 0.00001 2.06756 R9 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R10 2.32323 -0.00000 0.00000 -0.00008 -0.00008 2.32315 R11 2.89109 0.00007 0.00000 0.00006 0.00006 2.89115 R12 2.06975 -0.00000 0.00000 0.00001 0.00001 2.06975 R13 2.08318 -0.00000 0.00000 0.00000 0.00000 2.08318 R14 2.06665 0.00000 0.00000 0.00002 0.00002 2.06667 R15 2.07082 0.00000 0.00000 -0.00000 -0.00000 2.07082 R16 2.06986 -0.00008 0.00000 -0.00005 -0.00005 2.06981 R17 2.79915 -0.00000 0.00000 -0.00003 -0.00003 2.79912 R18 2.59438 -0.00000 0.00000 -0.00002 -0.00002 2.59436 R19 2.11759 -0.00000 0.00000 0.00002 0.00002 2.11761 R20 2.92169 0.00000 0.00000 0.00000 0.00000 2.92169 R21 2.12001 0.00000 0.00000 0.00001 0.00001 2.12002 R22 2.07936 -0.00000 0.00000 -0.00000 -0.00000 2.07935 R23 2.89492 -0.00000 0.00000 -0.00000 -0.00000 2.89492 R24 2.07881 -0.00001 0.00000 -0.00004 -0.00004 2.07877 R25 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 R26 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 R27 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 A1 1.97827 0.00008 0.00000 0.00006 0.00006 1.97832 A2 1.84369 -0.00001 0.00000 0.00017 0.00017 1.84386 A3 1.94167 -0.00002 0.00000 -0.00005 -0.00005 1.94162 A4 1.90889 -0.00002 0.00000 -0.00013 -0.00013 1.90876 A5 1.90612 -0.00003 0.00000 -0.00001 -0.00001 1.90610 A6 1.88187 0.00000 0.00000 -0.00003 -0.00003 1.88184 A7 2.00486 -0.00013 0.00000 -0.00009 -0.00009 2.00478 A8 2.03966 0.00022 0.00000 0.00013 0.00013 2.03979 A9 1.74110 -0.00000 0.00000 0.00012 0.00012 1.74122 A10 2.00587 -0.00009 0.00000 -0.00009 -0.00009 2.00578 A11 1.86044 0.00002 0.00000 -0.00008 -0.00008 1.86036 A12 1.75823 -0.00001 0.00000 0.00004 0.00004 1.75827 A13 1.99481 -0.00000 0.00000 -0.00005 -0.00005 1.99476 A14 1.98758 -0.00001 0.00000 -0.00009 -0.00009 1.98748 A15 1.78024 0.00002 0.00000 0.00039 0.00039 1.78063 A16 1.93757 0.00000 0.00000 -0.00007 -0.00007 1.93751 A17 1.89467 -0.00000 0.00000 -0.00013 -0.00013 1.89454 A18 1.85435 -0.00001 0.00000 -0.00001 -0.00001 1.85434 A19 2.06570 0.00033 0.00000 0.00028 0.00028 2.06598 A20 1.89471 -0.00011 0.00000 -0.00014 -0.00014 1.89457 A21 1.81435 -0.00009 0.00000 0.00003 0.00003 1.81438 A22 1.92516 -0.00013 0.00000 -0.00022 -0.00022 1.92494 A23 1.90051 -0.00007 0.00000 0.00007 0.00007 1.90059 A24 1.84906 0.00004 0.00000 -0.00004 -0.00004 1.84902 A25 1.93763 -0.00001 0.00000 -0.00003 -0.00003 1.93761 A26 1.91557 -0.00003 0.00000 -0.00009 -0.00009 1.91547 A27 1.95410 0.00008 0.00000 0.00017 0.00017 1.95428 A28 1.89043 0.00000 0.00000 -0.00004 -0.00004 1.89038 A29 1.89037 -0.00002 0.00000 -0.00000 -0.00000 1.89036 A30 1.87352 -0.00003 0.00000 -0.00001 -0.00001 1.87351 A31 1.88404 -0.00005 0.00000 -0.00049 -0.00049 1.88354 A32 1.96035 -0.00000 0.00000 0.00008 0.00008 1.96043 A33 1.98541 0.00001 0.00000 0.00000 0.00000 1.98541 A34 1.97703 -0.00000 0.00000 -0.00003 -0.00003 1.97701 A35 1.85967 0.00000 0.00000 0.00004 0.00004 1.85970 A36 1.81242 0.00000 0.00000 0.00000 0.00000 1.81242 A37 1.85590 -0.00001 0.00000 -0.00010 -0.00010 1.85581 A38 1.88962 0.00000 0.00000 -0.00004 -0.00004 1.88958 A39 1.99088 -0.00000 0.00000 -0.00001 -0.00001 1.99087 A40 1.88600 0.00000 0.00000 0.00008 0.00008 1.88607 A41 1.91925 0.00000 0.00000 0.00004 0.00004 1.91928 A42 1.85179 -0.00000 0.00000 -0.00003 -0.00003 1.85176 A43 1.92076 -0.00000 0.00000 -0.00002 -0.00002 1.92074 A44 1.94030 -0.00000 0.00000 0.00000 0.00000 1.94030 A45 1.93956 0.00000 0.00000 -0.00000 -0.00000 1.93955 A46 1.95672 0.00000 0.00000 0.00001 0.00001 1.95673 A47 1.87173 0.00000 0.00000 0.00000 0.00000 1.87174 A48 1.87569 0.00000 0.00000 0.00001 0.00001 1.87569 A49 1.87596 -0.00000 0.00000 -0.00001 -0.00001 1.87595 A50 3.03024 0.00003 0.00000 0.00097 0.00097 3.03121 A51 3.15801 0.00003 0.00000 0.00036 0.00036 3.15837 D1 3.02800 -0.00001 0.00000 -0.00098 -0.00098 3.02702 D2 -0.82787 -0.00005 0.00000 -0.00109 -0.00109 -0.82895 D3 1.04663 0.00001 0.00000 -0.00092 -0.00092 1.04570 D4 -1.16545 0.00001 0.00000 -0.00100 -0.00100 -1.16645 D5 1.26186 -0.00004 0.00000 -0.00110 -0.00110 1.26076 D6 3.13636 0.00003 0.00000 -0.00094 -0.00094 3.13542 D7 0.87196 -0.00001 0.00000 -0.00097 -0.00097 0.87099 D8 -2.98391 -0.00005 0.00000 -0.00107 -0.00107 -2.98499 D9 -1.10942 0.00001 0.00000 -0.00091 -0.00091 -1.11033 D10 -3.08968 0.00005 0.00000 0.00022 0.00022 -3.08947 D11 -0.83717 0.00004 0.00000 -0.00002 -0.00002 -0.83719 D12 1.15268 0.00004 0.00000 0.00015 0.00015 1.15284 D13 0.75217 -0.00004 0.00000 0.00022 0.00022 0.75239 D14 3.00468 -0.00004 0.00000 -0.00001 -0.00001 3.00467 D15 -1.28865 -0.00005 0.00000 0.00016 0.00016 -1.28849 D16 -1.17932 0.00000 0.00000 0.00027 0.00027 -1.17905 D17 1.07319 -0.00000 0.00000 0.00004 0.00004 1.07322 D18 3.06304 -0.00000 0.00000 0.00021 0.00021 3.06325 D19 0.74337 0.00005 0.00000 -0.00007 -0.00007 0.74329 D20 2.95408 0.00004 0.00000 -0.00028 -0.00028 2.95380 D21 -1.36635 0.00000 0.00000 -0.00037 -0.00037 -1.36672 D22 -3.11291 -0.00000 0.00000 -0.00018 -0.00018 -3.11309 D23 -0.90219 -0.00002 0.00000 -0.00038 -0.00038 -0.90257 D24 1.06056 -0.00005 0.00000 -0.00047 -0.00047 1.06009 D25 -1.12107 -0.00002 0.00000 -0.00029 -0.00029 -1.12136 D26 1.08965 -0.00003 0.00000 -0.00049 -0.00049 1.08916 D27 3.05240 -0.00007 0.00000 -0.00058 -0.00058 3.05182 D28 -2.37207 0.00001 0.00000 0.00213 0.00213 -2.36994 D29 1.80032 -0.00001 0.00000 0.00187 0.00187 1.80219 D30 -0.31016 0.00001 0.00000 0.00235 0.00235 -0.30781 D31 1.04577 -0.00001 0.00000 -0.00024 -0.00024 1.04553 D32 3.13514 -0.00003 0.00000 -0.00037 -0.00037 3.13477 D33 -1.06933 -0.00003 0.00000 -0.00034 -0.00034 -1.06967 D34 -1.15030 -0.00002 0.00000 -0.00008 -0.00008 -1.15037 D35 0.93907 -0.00003 0.00000 -0.00021 -0.00021 0.93886 D36 3.01779 -0.00004 0.00000 -0.00017 -0.00017 3.01761 D37 3.11076 0.00004 0.00000 0.00005 0.00005 3.11081 D38 -1.08306 0.00002 0.00000 -0.00008 -0.00008 -1.08314 D39 0.99565 0.00002 0.00000 -0.00004 -0.00004 0.99561 D40 2.38210 -0.00000 0.00000 -0.00185 -0.00185 2.38026 D41 -1.78679 0.00001 0.00000 -0.00174 -0.00174 -1.78852 D42 0.33537 -0.00000 0.00000 -0.00188 -0.00188 0.33349 D43 1.03910 -0.00001 0.00000 -0.00048 -0.00048 1.03862 D44 -3.10138 -0.00001 0.00000 -0.00048 -0.00048 -3.10186 D45 -0.95941 -0.00001 0.00000 -0.00046 -0.00046 -0.95987 D46 -3.07447 -0.00000 0.00000 -0.00035 -0.00035 -3.07482 D47 -0.93176 -0.00000 0.00000 -0.00035 -0.00035 -0.93211 D48 1.21021 -0.00000 0.00000 -0.00033 -0.00033 1.20988 D49 -1.14907 -0.00000 0.00000 -0.00038 -0.00038 -1.14944 D50 0.99364 -0.00000 0.00000 -0.00037 -0.00037 0.99327 D51 3.13561 -0.00000 0.00000 -0.00036 -0.00036 3.13525 D52 -1.04454 0.00000 0.00000 0.00007 0.00007 -1.04447 D53 1.03885 0.00000 0.00000 0.00007 0.00007 1.03892 D54 3.13866 0.00000 0.00000 0.00006 0.00006 3.13872 D55 1.08192 0.00000 0.00000 0.00003 0.00003 1.08195 D56 -3.11787 0.00000 0.00000 0.00003 0.00003 -3.11784 D57 -1.01806 0.00000 0.00000 0.00002 0.00002 -1.01804 D58 3.11576 0.00000 0.00000 -0.00000 -0.00000 3.11576 D59 -1.08403 0.00000 0.00000 -0.00000 -0.00000 -1.08403 D60 1.01578 0.00000 0.00000 -0.00001 -0.00001 1.01576 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.004814 0.001800 NO RMS Displacement 0.001723 0.001200 NO Predicted change in Energy=-2.857260D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071583 -0.063827 -0.013298 2 6 0 0.011955 0.011316 1.490964 3 6 0 1.297779 0.125012 2.146192 4 1 0 1.247378 0.127043 3.239135 5 1 0 2.041552 -0.593107 1.789244 6 6 0 -1.090890 0.865499 2.092622 7 6 0 -2.492157 0.777386 1.484860 8 1 0 -2.883570 -0.241870 1.547735 9 1 0 -3.173666 1.441991 2.027711 10 1 0 -2.503215 1.086009 0.434002 11 1 0 -1.131509 0.673776 3.170211 12 1 0 -0.718213 1.897100 1.982484 13 1 0 -0.896676 -0.262667 -0.475028 14 1 0 0.439199 0.918969 -0.345221 15 1 0 0.789492 -0.818605 -0.343990 16 1 0 1.679809 1.231380 1.770259 17 8 0 2.073670 2.527372 1.170831 18 6 0 3.390414 2.435368 0.793320 19 1 0 3.574434 2.876378 -0.220273 20 6 0 4.367146 3.138781 1.763686 21 1 0 4.258528 2.677589 2.756795 22 6 0 5.832759 3.087914 1.320760 23 1 0 6.183445 2.051355 1.228488 24 1 0 5.966980 3.565400 0.340987 25 1 0 6.496326 3.598168 2.029718 26 1 0 4.043065 4.184014 1.875684 27 1 0 3.750533 1.377417 0.695164 28 17 0 -0.782877 -2.111779 1.958897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507318 0.000000 3 C 2.490505 1.447617 0.000000 4 H 3.463705 2.143774 1.094106 0.000000 5 H 2.722145 2.138589 1.093757 1.803195 0.000000 6 C 2.578738 1.519173 2.501385 2.706900 3.468683 7 C 3.086240 2.618678 3.902123 4.181454 4.746095 8 H 3.346857 2.907128 4.239862 4.479025 4.943533 9 H 4.118841 3.533144 4.662863 4.768886 5.603302 10 H 2.855133 2.932271 4.278161 4.780726 5.031005 11 H 3.482272 2.136875 2.692804 2.441879 3.685156 12 H 2.907260 2.081086 2.689112 2.928451 3.722200 13 H 1.090989 2.183072 3.440454 4.306258 3.724152 14 H 1.100547 2.092354 2.752211 3.758711 3.067548 15 H 1.092905 2.158793 2.711047 3.733992 2.483785 16 H 2.728558 2.085258 1.229359 1.887897 1.860099 17 O 3.482073 3.268592 2.706413 3.274480 3.181329 18 C 4.232169 4.216245 3.398108 3.987854 3.461640 19 H 4.577949 4.881411 4.284079 4.994150 4.292459 20 C 5.645019 5.368715 4.318580 4.580444 4.397275 21 H 5.720078 5.171530 3.956580 3.975545 4.067995 22 C 6.701070 6.586060 5.479614 5.785554 5.304963 23 H 6.585658 6.505225 5.331296 5.666607 4.945999 24 H 6.931993 7.029672 6.074248 6.518911 5.899120 25 H 7.672121 7.429861 6.253101 6.408029 6.121243 26 H 6.114334 5.814574 4.907675 5.112130 5.180193 27 H 4.014197 4.059125 3.112877 3.781667 2.828531 28 Cl 2.968798 2.314790 3.060627 3.282266 3.211316 6 7 8 9 10 6 C 0.000000 7 C 1.529931 0.000000 8 H 2.176435 1.093636 0.000000 9 H 2.162062 1.095830 1.774802 0.000000 10 H 2.189591 1.095295 1.774354 1.765258 0.000000 11 H 1.095265 2.168527 2.557451 2.462898 3.088422 12 H 1.102370 2.155984 3.074568 2.497682 2.498379 13 H 2.811282 2.732843 2.835446 3.788700 2.286095 14 H 2.878734 3.458625 3.996452 4.353981 3.048424 15 H 3.508436 4.081801 4.171646 5.142167 3.882621 16 H 2.813283 4.206289 4.800460 4.864860 4.393678 17 O 3.691336 4.899780 5.690781 5.426493 4.854721 18 C 4.922881 6.150754 6.862917 6.752605 6.056793 19 H 5.581968 6.642046 7.386145 7.255877 6.369562 20 C 5.921669 7.259750 8.003019 7.733864 7.292722 21 H 5.686920 7.127435 7.809906 7.569397 7.324593 22 C 7.312442 8.641163 9.333454 9.182839 8.618725 23 H 7.420844 8.772389 9.357968 9.410930 8.776170 24 H 7.757011 8.979893 9.709984 9.534428 8.826111 25 H 8.064569 9.436446 10.146952 9.907464 9.478870 26 H 6.116951 7.380175 8.226437 7.721593 7.384434 27 H 5.065009 6.320983 6.881881 7.051551 6.265978 28 Cl 2.996154 3.390225 2.842275 4.283678 3.938365 11 12 13 14 15 11 H 0.000000 12 H 1.754432 0.000000 13 H 3.770921 3.276554 0.000000 14 H 3.858174 2.777508 1.788204 0.000000 15 H 4.273997 3.880813 1.780282 1.772533 0.000000 16 H 3.189718 2.497746 3.729848 2.472239 3.076548 17 O 4.207911 2.975001 4.395011 2.748976 3.890933 18 C 5.403759 4.310993 5.221805 3.507907 4.318173 19 H 6.204251 4.923204 5.468942 3.698211 4.628619 20 C 6.187873 5.239324 6.655036 4.980343 5.736097 21 H 5.765299 5.096731 6.757656 5.225181 5.820004 22 C 7.599313 6.691125 7.728942 6.047338 6.592937 23 H 7.692631 6.944436 7.640993 6.062608 6.309048 24 H 8.170346 7.083046 7.901250 6.166915 6.818730 25 H 8.248433 7.412519 8.708402 7.036137 7.596731 26 H 6.385435 5.283100 7.049813 5.346100 6.367015 27 H 5.518632 4.679418 5.065153 3.501072 3.830158 28 Cl 3.057473 4.009471 3.058785 3.998483 3.073749 16 17 18 19 20 16 H 0.000000 17 O 1.481228 0.000000 18 C 2.308716 1.372878 0.000000 19 H 3.202786 2.075877 1.120590 0.000000 20 C 3.295452 2.446493 1.546093 2.152519 0.000000 21 H 3.116820 2.703970 2.160446 3.061117 1.100347 22 C 4.571188 3.803608 2.582451 2.742181 1.531924 23 H 4.609622 4.137653 2.852693 3.096209 2.183547 24 H 5.086286 4.113880 2.849609 2.552262 2.183013 25 H 5.372880 4.630786 3.539417 3.757777 2.194360 26 H 3.783403 2.668295 2.157597 2.514470 1.100038 27 H 2.337745 2.088187 1.121865 1.765197 2.150432 28 Cl 4.156575 5.504783 6.281041 6.972564 7.357257 21 22 23 24 25 21 H 0.000000 22 C 2.169970 0.000000 23 H 2.536376 1.098157 0.000000 24 H 3.089199 1.098163 1.768289 0.000000 25 H 2.526628 1.096951 1.769885 1.770054 0.000000 26 H 1.758436 2.170801 3.090036 2.537602 2.526941 27 H 2.489745 2.766376 2.580250 3.134542 3.775202 28 Cl 6.999318 8.438641 8.148302 8.967083 9.251773 26 27 28 26 H 0.000000 27 H 3.058789 0.000000 28 Cl 7.933073 5.858610 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 1.261218 0.034481 1.543669 2 6 0 1.345289 -0.065254 0.042006 3 6 0 0.234628 -0.749335 -0.585735 4 1 0 0.329956 -0.861707 -1.669873 5 1 0 -0.022313 -1.702003 -0.113813 6 6 0 1.843207 1.162767 -0.700914 7 6 0 3.039576 1.924301 -0.126931 8 1 0 3.920566 1.279536 -0.062308 9 1 0 3.282119 2.774819 -0.773950 10 1 0 2.830845 2.322826 0.871708 11 1 0 2.033824 0.885922 -1.743328 12 1 0 0.969002 1.834022 -0.720933 13 1 0 2.160076 0.451331 2.000338 14 1 0 0.406576 0.696534 1.749765 15 1 0 1.047066 -0.938117 1.993816 16 1 0 -0.700822 0.013422 -0.352375 17 8 0 -1.759327 0.956424 0.076986 18 6 0 -2.836337 0.218021 0.500785 19 1 0 -3.278609 0.616574 1.450140 20 6 0 -3.988746 0.150597 -0.527715 21 1 0 -3.600065 -0.302793 -1.451906 22 6 0 -5.216382 -0.625477 -0.040466 23 1 0 -4.958128 -1.665102 0.201267 24 1 0 -5.634715 -0.174075 0.869037 25 1 0 -6.014265 -0.650780 -0.792826 26 1 0 -4.273078 1.180527 -0.789402 27 1 0 -2.574796 -0.843729 0.751511 28 17 0 3.179803 -1.462894 -0.156526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9198812 0.3438166 0.3180252 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 618.4198701618 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= 4.06D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523058/Gau-19170.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000056 0.000004 0.000082 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= 12891987. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 499. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2073 1999. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 499. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2053 1986. Error on total polarization charges = 0.01137 SCF Done: E(RB3LYP) = -851.192169488 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000026146 -0.000026110 -0.000021611 2 6 -0.000013037 -0.000030285 -0.000010174 3 6 0.000002115 0.000015694 -0.000023971 4 1 -0.000002282 -0.000011908 -0.000006411 5 1 -0.000001749 -0.000003037 -0.000007696 6 6 0.000015874 0.000017728 -0.000048740 7 6 -0.000034949 0.000071780 -0.000016092 8 1 -0.000004794 0.000004632 -0.000017210 9 1 -0.000001498 0.000001992 -0.000000181 10 1 -0.000039576 0.000008817 0.000053879 11 1 -0.000038905 -0.000020250 -0.000013544 12 1 0.000005123 -0.000000163 0.000028012 13 1 0.000049840 -0.000004914 -0.000029039 14 1 -0.000002490 0.000015824 -0.000000115 15 1 0.000007939 0.000016344 -0.000009191 16 1 -0.000006092 -0.000006445 0.000003587 17 8 0.000008052 -0.000003648 -0.000000804 18 6 0.000003460 -0.000006436 0.000010228 19 1 0.000001893 0.000006918 0.000011221 20 6 0.000002328 -0.000010366 0.000013268 21 1 -0.000003650 -0.000004191 0.000013948 22 6 0.000003435 -0.000011114 0.000016728 23 1 0.000000303 -0.000006931 0.000006967 24 1 0.000006018 0.000000982 0.000018842 25 1 0.000003079 -0.000014764 0.000020198 26 1 0.000003068 0.000001088 0.000009425 27 1 0.000003942 0.000000704 -0.000001892 28 17 0.000006405 -0.000001943 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071780 RMS 0.000018336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239266 RMS 0.000035298 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02509 0.00156 0.00201 0.00264 0.00299 Eigenvalues --- 0.00352 0.00417 0.00570 0.00768 0.01567 Eigenvalues --- 0.02767 0.03085 0.03353 0.03970 0.03986 Eigenvalues --- 0.04264 0.04387 0.04493 0.04664 0.04688 Eigenvalues --- 0.04708 0.04739 0.04884 0.05003 0.05044 Eigenvalues --- 0.05270 0.05438 0.06394 0.06706 0.06906 Eigenvalues --- 0.07367 0.07914 0.08196 0.10308 0.10934 Eigenvalues --- 0.10986 0.11054 0.11649 0.12299 0.13156 Eigenvalues --- 0.13298 0.14078 0.14425 0.14857 0.15213 Eigenvalues --- 0.15976 0.16332 0.17550 0.17570 0.17907 Eigenvalues --- 0.20271 0.23405 0.23713 0.25646 0.26341 Eigenvalues --- 0.26411 0.27106 0.29804 0.29971 0.32171 Eigenvalues --- 0.32756 0.33078 0.33114 0.33273 0.33391 Eigenvalues --- 0.33577 0.33869 0.34031 0.34300 0.34495 Eigenvalues --- 0.34591 0.34896 0.34938 0.35452 0.37408 Eigenvalues --- 0.42242 0.44692 0.76489 Eigenvectors required to have negative eigenvalues: R17 R7 R10 A50 D11 1 0.63941 -0.57510 -0.28321 -0.14663 -0.12779 R5 D13 D19 D20 D21 1 0.11962 0.11076 0.08913 0.08125 0.07796 RFO step: Lambda0=3.334406085D-09 Lambda=-9.71422962D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00303888 RMS(Int)= 0.00000540 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84842 0.00003 0.00000 -0.00002 -0.00002 2.84840 R2 2.06167 -0.00003 0.00000 -0.00000 -0.00000 2.06167 R3 2.07973 0.00000 0.00000 0.00004 0.00004 2.07977 R4 2.06529 -0.00000 0.00000 0.00002 0.00002 2.06531 R5 2.73560 -0.00000 0.00000 -0.00009 -0.00009 2.73551 R6 2.87082 0.00011 0.00000 0.00015 0.00015 2.87097 R7 4.37432 0.00000 0.00000 0.00003 0.00003 4.37435 R8 2.06756 -0.00000 0.00000 0.00001 0.00001 2.06757 R9 2.06690 0.00000 0.00000 0.00001 0.00001 2.06691 R10 2.32315 -0.00000 0.00000 0.00026 0.00026 2.32341 R11 2.89115 0.00004 0.00000 0.00009 0.00009 2.89125 R12 2.06975 -0.00000 0.00000 -0.00001 -0.00001 2.06974 R13 2.08318 -0.00000 0.00000 -0.00005 -0.00005 2.08312 R14 2.06667 0.00000 0.00000 0.00006 0.00006 2.06673 R15 2.07082 0.00000 0.00000 0.00001 0.00001 2.07082 R16 2.06981 -0.00006 0.00000 -0.00007 -0.00007 2.06974 R17 2.79912 0.00000 0.00000 -0.00070 -0.00070 2.79842 R18 2.59436 -0.00000 0.00000 0.00001 0.00001 2.59438 R19 2.11761 -0.00000 0.00000 0.00001 0.00001 2.11762 R20 2.92169 0.00000 0.00000 -0.00004 -0.00004 2.92165 R21 2.12002 0.00000 0.00000 -0.00004 -0.00004 2.11998 R22 2.07935 0.00000 0.00000 0.00002 0.00002 2.07937 R23 2.89492 0.00000 0.00000 0.00000 0.00000 2.89492 R24 2.07877 0.00001 0.00000 0.00006 0.00006 2.07883 R25 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 R26 2.07523 -0.00000 0.00000 -0.00001 -0.00001 2.07522 R27 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A1 1.97832 0.00006 0.00000 0.00015 0.00015 1.97847 A2 1.84386 -0.00001 0.00000 -0.00007 -0.00007 1.84379 A3 1.94162 -0.00001 0.00000 -0.00006 -0.00006 1.94156 A4 1.90876 -0.00001 0.00000 0.00007 0.00007 1.90883 A5 1.90610 -0.00002 0.00000 0.00002 0.00002 1.90612 A6 1.88184 0.00000 0.00000 -0.00013 -0.00013 1.88171 A7 2.00478 -0.00009 0.00000 -0.00012 -0.00012 2.00466 A8 2.03979 0.00016 0.00000 0.00014 0.00014 2.03993 A9 1.74122 0.00000 0.00000 0.00031 0.00031 1.74153 A10 2.00578 -0.00007 0.00000 -0.00014 -0.00014 2.00564 A11 1.86036 0.00002 0.00000 -0.00002 -0.00002 1.86033 A12 1.75827 -0.00001 0.00000 -0.00010 -0.00010 1.75817 A13 1.99476 -0.00000 0.00000 0.00001 0.00001 1.99476 A14 1.98748 0.00000 0.00000 0.00014 0.00014 1.98762 A15 1.78063 0.00000 0.00000 0.00007 0.00007 1.78070 A16 1.93751 -0.00000 0.00000 -0.00004 -0.00004 1.93747 A17 1.89454 0.00000 0.00000 -0.00013 -0.00013 1.89441 A18 1.85434 -0.00001 0.00000 -0.00006 -0.00006 1.85428 A19 2.06598 0.00024 0.00000 0.00020 0.00020 2.06618 A20 1.89457 -0.00008 0.00000 -0.00013 -0.00013 1.89445 A21 1.81438 -0.00006 0.00000 0.00030 0.00030 1.81468 A22 1.92494 -0.00010 0.00000 -0.00042 -0.00042 1.92452 A23 1.90059 -0.00005 0.00000 0.00013 0.00013 1.90071 A24 1.84902 0.00003 0.00000 -0.00006 -0.00006 1.84895 A25 1.93761 -0.00000 0.00000 -0.00001 -0.00001 1.93760 A26 1.91547 -0.00002 0.00000 -0.00013 -0.00013 1.91534 A27 1.95428 0.00006 0.00000 0.00020 0.00020 1.95447 A28 1.89038 0.00000 0.00000 -0.00015 -0.00015 1.89024 A29 1.89036 -0.00002 0.00000 0.00004 0.00004 1.89040 A30 1.87351 -0.00002 0.00000 0.00004 0.00004 1.87355 A31 1.88354 -0.00001 0.00000 0.00031 0.00031 1.88385 A32 1.96043 0.00000 0.00000 0.00014 0.00014 1.96057 A33 1.98541 -0.00001 0.00000 -0.00028 -0.00028 1.98513 A34 1.97701 0.00000 0.00000 0.00000 0.00000 1.97701 A35 1.85970 0.00000 0.00000 0.00008 0.00008 1.85979 A36 1.81242 -0.00000 0.00000 -0.00001 -0.00001 1.81241 A37 1.85581 0.00000 0.00000 0.00009 0.00009 1.85590 A38 1.88958 -0.00000 0.00000 -0.00015 -0.00015 1.88942 A39 1.99087 0.00000 0.00000 0.00008 0.00008 1.99094 A40 1.88607 -0.00000 0.00000 -0.00004 -0.00004 1.88603 A41 1.91928 -0.00000 0.00000 0.00007 0.00007 1.91936 A42 1.85176 0.00000 0.00000 0.00001 0.00001 1.85176 A43 1.92074 0.00000 0.00000 0.00003 0.00003 1.92077 A44 1.94030 -0.00000 0.00000 -0.00004 -0.00004 1.94026 A45 1.93955 0.00000 0.00000 0.00005 0.00005 1.93961 A46 1.95673 -0.00000 0.00000 -0.00000 -0.00000 1.95673 A47 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87174 A48 1.87569 -0.00000 0.00000 -0.00001 -0.00001 1.87569 A49 1.87595 0.00000 0.00000 -0.00001 -0.00001 1.87594 A50 3.03121 -0.00000 0.00000 0.00063 0.00063 3.03184 A51 3.15837 0.00002 0.00000 0.00015 0.00015 3.15852 D1 3.02702 -0.00001 0.00000 -0.00325 -0.00325 3.02377 D2 -0.82895 -0.00004 0.00000 -0.00347 -0.00347 -0.83242 D3 1.04570 0.00001 0.00000 -0.00336 -0.00336 1.04235 D4 -1.16645 0.00001 0.00000 -0.00312 -0.00312 -1.16957 D5 1.26076 -0.00003 0.00000 -0.00334 -0.00334 1.25742 D6 3.13542 0.00002 0.00000 -0.00323 -0.00323 3.13219 D7 0.87099 -0.00001 0.00000 -0.00334 -0.00334 0.86765 D8 -2.98499 -0.00004 0.00000 -0.00356 -0.00356 -2.98855 D9 -1.11033 0.00001 0.00000 -0.00345 -0.00345 -1.11378 D10 -3.08947 0.00003 0.00000 -0.00089 -0.00089 -3.09036 D11 -0.83719 0.00003 0.00000 -0.00081 -0.00081 -0.83800 D12 1.15284 0.00003 0.00000 -0.00079 -0.00079 1.15205 D13 0.75239 -0.00003 0.00000 -0.00080 -0.00080 0.75159 D14 3.00467 -0.00003 0.00000 -0.00072 -0.00072 3.00395 D15 -1.28849 -0.00004 0.00000 -0.00069 -0.00069 -1.28918 D16 -1.17905 0.00000 0.00000 -0.00059 -0.00059 -1.17965 D17 1.07322 -0.00000 0.00000 -0.00052 -0.00052 1.07271 D18 3.06325 -0.00001 0.00000 -0.00049 -0.00049 3.06277 D19 0.74329 0.00004 0.00000 -0.00187 -0.00187 0.74142 D20 2.95380 0.00003 0.00000 -0.00241 -0.00241 2.95140 D21 -1.36672 0.00000 0.00000 -0.00239 -0.00239 -1.36911 D22 -3.11309 -0.00001 0.00000 -0.00208 -0.00208 -3.11517 D23 -0.90257 -0.00002 0.00000 -0.00262 -0.00262 -0.90519 D24 1.06009 -0.00004 0.00000 -0.00260 -0.00260 1.05748 D25 -1.12136 -0.00002 0.00000 -0.00223 -0.00223 -1.12358 D26 1.08916 -0.00003 0.00000 -0.00276 -0.00276 1.08640 D27 3.05182 -0.00005 0.00000 -0.00275 -0.00275 3.04907 D28 -2.36994 -0.00000 0.00000 0.00155 0.00155 -2.36839 D29 1.80219 -0.00001 0.00000 0.00148 0.00148 1.80367 D30 -0.30781 -0.00000 0.00000 0.00183 0.00183 -0.30598 D31 1.04553 -0.00001 0.00000 -0.00306 -0.00306 1.04247 D32 3.13477 -0.00002 0.00000 -0.00333 -0.00333 3.13144 D33 -1.06967 -0.00003 0.00000 -0.00325 -0.00325 -1.07291 D34 -1.15037 -0.00001 0.00000 -0.00266 -0.00266 -1.15304 D35 0.93886 -0.00003 0.00000 -0.00293 -0.00293 0.93593 D36 3.01761 -0.00003 0.00000 -0.00285 -0.00285 3.01477 D37 3.11081 0.00003 0.00000 -0.00242 -0.00242 3.10839 D38 -1.08314 0.00002 0.00000 -0.00269 -0.00269 -1.08583 D39 0.99561 0.00002 0.00000 -0.00261 -0.00261 0.99300 D40 2.38026 0.00000 0.00000 -0.00414 -0.00414 2.37612 D41 -1.78852 0.00000 0.00000 -0.00413 -0.00413 -1.79265 D42 0.33349 0.00000 0.00000 -0.00423 -0.00423 0.32926 D43 1.03862 -0.00000 0.00000 -0.00145 -0.00145 1.03717 D44 -3.10186 -0.00001 0.00000 -0.00141 -0.00141 -3.10327 D45 -0.95987 -0.00000 0.00000 -0.00136 -0.00136 -0.96122 D46 -3.07482 -0.00000 0.00000 -0.00139 -0.00139 -3.07621 D47 -0.93211 -0.00000 0.00000 -0.00136 -0.00136 -0.93347 D48 1.20988 -0.00000 0.00000 -0.00130 -0.00130 1.20858 D49 -1.14944 -0.00000 0.00000 -0.00133 -0.00133 -1.15077 D50 0.99327 -0.00000 0.00000 -0.00129 -0.00129 0.99197 D51 3.13525 -0.00000 0.00000 -0.00124 -0.00124 3.13402 D52 -1.04447 0.00000 0.00000 0.00133 0.00133 -1.04314 D53 1.03892 0.00000 0.00000 0.00134 0.00134 1.04026 D54 3.13872 0.00000 0.00000 0.00137 0.00137 3.14008 D55 1.08195 0.00000 0.00000 0.00124 0.00124 1.08319 D56 -3.11784 0.00000 0.00000 0.00125 0.00125 -3.11659 D57 -1.01804 0.00000 0.00000 0.00128 0.00128 -1.01676 D58 3.11576 0.00000 0.00000 0.00131 0.00131 3.11707 D59 -1.08403 0.00000 0.00000 0.00132 0.00132 -1.08271 D60 1.01576 0.00000 0.00000 0.00135 0.00135 1.01711 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.013224 0.001800 NO RMS Displacement 0.003038 0.001200 NO Predicted change in Energy=-4.840444D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072001 -0.062956 -0.013090 2 6 0 0.011655 0.010690 1.491208 3 6 0 1.297169 0.124236 2.146960 4 1 0 1.246331 0.126074 3.239886 5 1 0 2.041200 -0.593730 1.790228 6 6 0 -1.091603 0.864085 2.093422 7 6 0 -2.492212 0.778463 1.483665 8 1 0 -2.883172 -0.241340 1.540737 9 1 0 -3.174606 1.439678 2.029543 10 1 0 -2.502539 1.092755 0.434520 11 1 0 -1.134110 0.669265 3.170374 12 1 0 -0.718220 1.895787 1.986963 13 1 0 -0.895321 -0.264913 -0.475425 14 1 0 0.436282 0.921446 -0.343996 15 1 0 0.792834 -0.814796 -0.344152 16 1 0 1.679438 1.230831 1.771487 17 8 0 2.074140 2.526788 1.173453 18 6 0 3.390514 2.434245 0.794760 19 1 0 3.573424 2.872542 -0.220215 20 6 0 4.367689 3.140740 1.762398 21 1 0 4.258960 2.683049 2.757124 22 6 0 5.833225 3.087811 1.319455 23 1 0 6.183122 2.050777 1.229529 24 1 0 5.967757 3.562959 0.338593 25 1 0 6.497225 3.599175 2.027208 26 1 0 4.043940 4.186492 1.870754 27 1 0 3.750937 1.376187 0.699164 28 17 0 -0.782784 -2.112956 1.957387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507308 0.000000 3 C 2.490360 1.447567 0.000000 4 H 3.463616 2.143738 1.094110 0.000000 5 H 2.722392 2.138642 1.093761 1.803176 0.000000 6 C 2.578909 1.519250 2.501295 2.706469 3.468660 7 C 3.086009 2.618947 3.902229 4.181702 4.746443 8 H 3.343538 2.906199 4.239859 4.480502 4.943264 9 H 4.119553 3.533280 4.662720 4.768142 5.603272 10 H 2.857321 2.934046 4.278816 4.781065 5.032667 11 H 3.482140 2.136843 2.693614 2.442619 3.685451 12 H 2.908837 2.081365 2.688082 2.925946 3.721665 13 H 1.090986 2.183164 3.440254 4.306167 3.723500 14 H 1.100566 2.092310 2.753458 3.759390 3.070249 15 H 1.092917 2.158754 2.709571 3.733126 2.482512 16 H 2.728086 2.085378 1.229497 1.887927 1.860174 17 O 3.481842 3.268879 2.706226 3.273965 3.181058 18 C 4.230977 4.216082 3.398040 3.987959 3.461248 19 H 4.573840 4.879075 4.282294 4.993070 4.290062 20 C 5.645260 5.370828 4.321490 4.584109 4.399954 21 H 5.722347 5.175292 3.961317 3.980843 4.073160 22 C 6.700351 6.587021 5.481180 5.787878 5.306112 23 H 6.584662 6.505186 5.331583 5.667268 4.946041 24 H 6.930432 7.030099 6.075311 6.520855 5.899420 25 H 7.671866 7.431497 6.255407 6.411311 6.123134 26 H 6.114162 5.817276 4.911513 5.117434 5.183432 27 H 4.014101 4.058836 3.111988 3.780358 2.827401 28 Cl 2.969165 2.314806 3.060584 3.282586 3.211055 6 7 8 9 10 6 C 0.000000 7 C 1.529981 0.000000 8 H 2.176498 1.093666 0.000000 9 H 2.162011 1.095833 1.774735 0.000000 10 H 2.189746 1.095258 1.774375 1.765255 0.000000 11 H 1.095257 2.168261 2.558151 2.461434 3.088178 12 H 1.102342 2.156101 3.074646 2.498736 2.497746 13 H 2.812852 2.734360 2.831434 3.791522 2.292251 14 H 2.877278 3.454977 3.990371 4.352099 3.045013 15 H 3.508777 4.083004 4.170694 5.143702 3.886460 16 H 2.813683 4.205965 4.799785 4.865383 4.392662 17 O 3.692270 4.899434 5.689673 5.428079 4.852677 18 C 4.923545 6.150014 6.861077 6.753863 6.054539 19 H 5.581155 6.639301 7.381385 7.256062 6.365034 20 C 5.924239 7.260599 8.003911 7.736356 7.290922 21 H 5.690137 7.129339 7.812919 7.571872 7.324029 22 C 7.314179 8.641351 9.333155 9.184856 8.616746 23 H 7.421332 8.771818 9.356727 9.411724 8.774426 24 H 7.758731 8.979738 9.708594 9.536794 8.823663 25 H 8.066933 9.437258 10.147810 9.909982 9.477054 26 H 6.120602 7.381449 8.227969 7.725128 7.381759 27 H 5.065215 6.320572 6.880120 7.052453 6.265488 28 Cl 2.996106 3.392177 2.843971 4.283367 3.943763 11 12 13 14 15 11 H 0.000000 12 H 1.754361 0.000000 13 H 3.771148 3.280753 0.000000 14 H 3.857529 2.777694 1.788263 0.000000 15 H 4.274044 3.881320 1.780301 1.772475 0.000000 16 H 3.191911 2.497470 3.730314 2.473141 3.073530 17 O 4.210815 2.976111 4.396601 2.749974 3.887295 18 C 5.406563 4.311958 5.221801 3.508962 4.312926 19 H 6.205756 4.923809 5.466117 3.696453 4.619903 20 C 6.193576 5.240878 6.656245 4.981780 5.732662 21 H 5.771595 5.097573 6.760656 5.228103 5.819525 22 C 7.603882 6.692377 7.728886 6.048736 6.588131 23 H 7.695280 6.944512 7.640265 6.064449 6.304220 24 H 8.174899 7.085116 7.900447 6.167718 6.812541 25 H 8.253997 7.413892 8.708851 7.037604 7.592533 26 H 6.393129 5.285735 7.050947 5.346105 6.363048 27 H 5.519992 4.679933 5.065627 3.504556 3.826132 28 Cl 3.055409 4.009372 3.057205 3.998760 3.076504 16 17 18 19 20 16 H 0.000000 17 O 1.480858 0.000000 18 C 2.308676 1.372885 0.000000 19 H 3.201449 2.075984 1.120595 0.000000 20 C 3.297655 2.446254 1.546070 2.152567 0.000000 21 H 3.119992 2.702937 2.160319 3.061113 1.100356 22 C 4.572379 3.803522 2.582497 2.742922 1.531925 23 H 4.609686 4.136842 2.852145 3.096381 2.183521 24 H 5.087405 4.114716 2.850310 2.553776 2.183050 25 H 5.374525 4.630614 3.539441 3.758659 2.194358 26 H 3.786377 2.668511 2.157567 2.513961 1.100069 27 H 2.337117 2.088177 1.121843 1.765176 2.150465 28 Cl 4.156683 5.504889 6.280538 6.969483 7.359804 21 22 23 24 25 21 H 0.000000 22 C 2.170031 0.000000 23 H 2.536871 1.098159 0.000000 24 H 3.089259 1.098160 1.768289 0.000000 25 H 2.526241 1.096952 1.769884 1.770048 0.000000 26 H 1.758472 2.170845 3.090072 2.537200 2.527454 27 H 2.490217 2.765925 2.579124 3.134689 3.774583 28 Cl 7.004315 8.439580 8.148024 8.966957 9.253748 26 27 28 26 H 0.000000 27 H 3.058805 0.000000 28 Cl 7.936486 5.857634 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 1.260411 0.034011 1.543182 2 6 0 1.345799 -0.065375 0.041580 3 6 0 0.235500 -0.749038 -0.587143 4 1 0 0.331232 -0.860455 -1.671347 5 1 0 -0.021646 -1.702138 -0.116197 6 6 0 1.844399 1.162766 -0.700841 7 6 0 3.038772 1.925877 -0.124668 8 1 0 3.919427 1.281155 -0.054789 9 1 0 3.283943 2.774197 -0.773586 10 1 0 2.826504 2.327691 0.871865 11 1 0 2.038185 0.885294 -1.742496 12 1 0 0.969688 1.833219 -0.723901 13 1 0 2.160138 0.447521 2.001170 14 1 0 0.407739 0.698856 1.748552 15 1 0 1.042283 -0.938047 1.992615 16 1 0 -0.700277 0.013482 -0.353587 17 8 0 -1.759425 0.955418 0.075251 18 6 0 -2.835822 0.216519 0.499762 19 1 0 -3.275727 0.612803 1.451170 20 6 0 -3.990463 0.152533 -0.526416 21 1 0 -3.603530 -0.297327 -1.453073 22 6 0 -5.216850 -0.625671 -0.039417 23 1 0 -4.957487 -1.665746 0.199181 24 1 0 -5.634203 -0.176997 0.871881 25 1 0 -6.015804 -0.649568 -0.790685 26 1 0 -4.275607 1.183379 -0.783709 27 1 0 -2.574279 -0.846001 0.747104 28 17 0 3.180256 -1.463199 -0.156377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9195832 0.3437569 0.3179460 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 618.3879238238 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= 4.06D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523058/Gau-19170.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000234 0.000022 -0.000017 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12867123. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 476. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1228 476. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 476. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1419 1004. Error on total polarization charges = 0.01137 SCF Done: E(RB3LYP) = -851.192169667 A.U. after 8 cycles NFock= 8 Conv=0.36D-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 0.000006952 -0.000023402 -0.000010850 2 6 0.000001306 0.000028138 -0.000015100 3 6 0.000010217 0.000015309 0.000001154 4 1 -0.000001029 -0.000013682 -0.000003832 5 1 -0.000009784 0.000000672 -0.000014382 6 6 -0.000020113 -0.000013594 -0.000012629 7 6 -0.000006463 0.000033188 -0.000007382 8 1 -0.000000533 0.000006676 -0.000010153 9 1 -0.000001106 0.000005834 -0.000012894 10 1 -0.000016701 0.000003021 0.000016203 11 1 -0.000008388 -0.000017271 -0.000010639 12 1 0.000002617 0.000002140 0.000009472 13 1 0.000025289 0.000027758 -0.000018286 14 1 0.000005405 -0.000006323 -0.000012276 15 1 -0.000005778 0.000004491 -0.000008918 16 1 0.000013585 0.000003691 -0.000000222 17 8 -0.000025190 -0.000002441 -0.000019250 18 6 0.000002618 0.000006118 0.000028233 19 1 0.000005586 0.000007286 0.000011149 20 6 0.000000745 0.000000294 0.000017368 21 1 0.000002804 -0.000009834 0.000009519 22 6 0.000002042 -0.000005671 0.000014681 23 1 0.000001005 -0.000006549 0.000011722 24 1 0.000004522 -0.000002745 0.000016419 25 1 0.000002273 -0.000009414 0.000017270 26 1 0.000018914 -0.000020620 0.000019823 27 1 -0.000001662 -0.000006042 0.000001221 28 17 -0.000009134 -0.000007028 -0.000017420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033188 RMS 0.000012743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082955 RMS 0.000015822 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02501 0.00135 0.00196 0.00261 0.00321 Eigenvalues --- 0.00365 0.00369 0.00451 0.00748 0.01565 Eigenvalues --- 0.02741 0.03088 0.03353 0.03968 0.03989 Eigenvalues --- 0.04277 0.04379 0.04493 0.04661 0.04666 Eigenvalues --- 0.04708 0.04730 0.04883 0.04949 0.05029 Eigenvalues --- 0.05275 0.05438 0.06394 0.06707 0.06908 Eigenvalues --- 0.07377 0.07917 0.08196 0.10308 0.10932 Eigenvalues --- 0.10989 0.11054 0.11655 0.12299 0.13157 Eigenvalues --- 0.13298 0.14070 0.14425 0.14852 0.15212 Eigenvalues --- 0.15976 0.16329 0.17547 0.17572 0.17886 Eigenvalues --- 0.20262 0.23361 0.23714 0.25645 0.26176 Eigenvalues --- 0.26409 0.27107 0.29800 0.29970 0.32171 Eigenvalues --- 0.32755 0.33078 0.33114 0.33273 0.33391 Eigenvalues --- 0.33576 0.33862 0.34029 0.34300 0.34495 Eigenvalues --- 0.34588 0.34893 0.34937 0.35451 0.37405 Eigenvalues --- 0.42243 0.44675 0.70578 Eigenvectors required to have negative eigenvalues: R17 R7 R10 A50 D11 1 0.63979 -0.57325 -0.28260 -0.15227 -0.12967 R5 D13 D19 D20 D21 1 0.11907 0.10918 0.08735 0.08149 0.07850 RFO step: Lambda0=1.541379960D-08 Lambda=-4.11174643D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00277274 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000687 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 2.84840 0.00002 0.00000 -0.00000 -0.00000 2.84840 R2 2.06167 -0.00002 0.00000 -0.00002 -0.00002 2.06165 R3 2.07977 -0.00001 0.00000 -0.00002 -0.00002 2.07975 R4 2.06531 -0.00000 0.00000 -0.00001 -0.00001 2.06530 R5 2.73551 0.00001 0.00000 0.00007 0.00007 2.73558 R6 2.87097 0.00004 0.00000 -0.00001 -0.00001 2.87096 R7 4.37435 0.00001 0.00000 0.00018 0.00018 4.37453 R8 2.06757 0.00000 0.00000 -0.00000 -0.00000 2.06756 R9 2.06691 -0.00000 0.00000 0.00000 0.00000 2.06691 R10 2.32341 0.00000 0.00000 -0.00022 -0.00022 2.32319 R11 2.89125 0.00001 0.00000 -0.00004 -0.00004 2.89121 R12 2.06974 -0.00000 0.00000 -0.00000 -0.00000 2.06973 R13 2.08312 0.00000 0.00000 0.00001 0.00001 2.08313 R14 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 R15 2.07082 -0.00000 0.00000 -0.00000 -0.00000 2.07082 R16 2.06974 -0.00002 0.00000 -0.00001 -0.00001 2.06973 R17 2.79842 -0.00001 0.00000 0.00068 0.00068 2.79909 R18 2.59438 0.00001 0.00000 -0.00001 -0.00001 2.59437 R19 2.11762 0.00000 0.00000 -0.00003 -0.00003 2.11759 R20 2.92165 0.00001 0.00000 0.00004 0.00004 2.92169 R21 2.11998 0.00000 0.00000 0.00004 0.00004 2.12001 R22 2.07937 -0.00000 0.00000 -0.00002 -0.00002 2.07935 R23 2.89492 -0.00000 0.00000 0.00000 0.00000 2.89492 R24 2.07883 -0.00002 0.00000 -0.00003 -0.00003 2.07880 R25 2.07522 -0.00000 0.00000 0.00001 0.00001 2.07523 R26 2.07522 0.00000 0.00000 -0.00001 -0.00001 2.07521 R27 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A1 1.97847 0.00002 0.00000 0.00009 0.00009 1.97856 A2 1.84379 0.00001 0.00000 -0.00005 -0.00005 1.84374 A3 1.94156 -0.00001 0.00000 -0.00003 -0.00003 1.94153 A4 1.90883 -0.00002 0.00000 0.00003 0.00003 1.90886 A5 1.90612 -0.00001 0.00000 -0.00001 -0.00001 1.90612 A6 1.88171 -0.00001 0.00000 -0.00004 -0.00004 1.88167 A7 2.00466 -0.00004 0.00000 -0.00014 -0.00014 2.00452 A8 2.03993 0.00008 0.00000 0.00026 0.00026 2.04019 A9 1.74153 -0.00001 0.00000 -0.00007 -0.00007 1.74145 A10 2.00564 -0.00003 0.00000 -0.00002 -0.00002 2.00562 A11 1.86033 0.00002 0.00000 0.00003 0.00003 1.86037 A12 1.75817 -0.00001 0.00000 -0.00009 -0.00009 1.75808 A13 1.99476 -0.00000 0.00000 0.00008 0.00008 1.99484 A14 1.98762 -0.00001 0.00000 -0.00012 -0.00012 1.98750 A15 1.78070 0.00002 0.00000 -0.00005 -0.00005 1.78065 A16 1.93747 0.00001 0.00000 0.00001 0.00001 1.93748 A17 1.89441 -0.00001 0.00000 0.00020 0.00020 1.89461 A18 1.85428 -0.00000 0.00000 -0.00012 -0.00012 1.85416 A19 2.06618 0.00008 0.00000 0.00013 0.00013 2.06631 A20 1.89445 -0.00003 0.00000 -0.00012 -0.00012 1.89433 A21 1.81468 -0.00002 0.00000 -0.00002 -0.00002 1.81466 A22 1.92452 -0.00003 0.00000 0.00002 0.00002 1.92454 A23 1.90071 -0.00002 0.00000 0.00002 0.00002 1.90074 A24 1.84895 0.00001 0.00000 -0.00005 -0.00005 1.84890 A25 1.93760 -0.00001 0.00000 0.00002 0.00002 1.93762 A26 1.91534 0.00000 0.00000 -0.00003 -0.00003 1.91531 A27 1.95447 0.00003 0.00000 0.00005 0.00005 1.95452 A28 1.89024 0.00000 0.00000 -0.00001 -0.00001 1.89023 A29 1.89040 -0.00001 0.00000 -0.00001 -0.00001 1.89040 A30 1.87355 -0.00001 0.00000 -0.00002 -0.00002 1.87353 A31 1.88385 -0.00005 0.00000 -0.00050 -0.00050 1.88336 A32 1.96057 -0.00001 0.00000 -0.00020 -0.00020 1.96038 A33 1.98513 0.00003 0.00000 0.00025 0.00025 1.98538 A34 1.97701 -0.00001 0.00000 0.00003 0.00003 1.97704 A35 1.85979 -0.00000 0.00000 -0.00002 -0.00002 1.85977 A36 1.81241 0.00000 0.00000 0.00002 0.00002 1.81243 A37 1.85590 -0.00001 0.00000 -0.00011 -0.00011 1.85579 A38 1.88942 0.00000 0.00000 0.00012 0.00012 1.88954 A39 1.99094 -0.00001 0.00000 -0.00005 -0.00005 1.99089 A40 1.88603 0.00001 0.00000 0.00005 0.00005 1.88608 A41 1.91936 0.00000 0.00000 -0.00009 -0.00009 1.91927 A42 1.85176 -0.00000 0.00000 -0.00002 -0.00002 1.85175 A43 1.92077 -0.00001 0.00000 -0.00000 -0.00000 1.92076 A44 1.94026 -0.00000 0.00000 -0.00004 -0.00004 1.94023 A45 1.93961 -0.00000 0.00000 0.00003 0.00003 1.93964 A46 1.95673 0.00000 0.00000 0.00000 0.00000 1.95673 A47 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A48 1.87569 0.00000 0.00000 -0.00001 -0.00001 1.87567 A49 1.87594 -0.00000 0.00000 0.00002 0.00002 1.87596 A50 3.03184 0.00003 0.00000 -0.00058 -0.00058 3.03125 A51 3.15852 0.00000 0.00000 0.00037 0.00037 3.15889 D1 3.02377 0.00001 0.00000 0.00140 0.00140 3.02517 D2 -0.83242 0.00000 0.00000 0.00153 0.00153 -0.83089 D3 1.04235 0.00001 0.00000 0.00146 0.00146 1.04381 D4 -1.16957 0.00001 0.00000 0.00146 0.00146 -1.16812 D5 1.25742 0.00000 0.00000 0.00158 0.00158 1.25900 D6 3.13219 0.00001 0.00000 0.00152 0.00152 3.13370 D7 0.86765 0.00001 0.00000 0.00136 0.00136 0.86901 D8 -2.98855 0.00000 0.00000 0.00149 0.00149 -2.98706 D9 -1.11378 0.00001 0.00000 0.00142 0.00142 -1.11235 D10 -3.09036 0.00003 0.00000 0.00020 0.00020 -3.09016 D11 -0.83800 0.00002 0.00000 0.00018 0.00018 -0.83783 D12 1.15205 0.00002 0.00000 -0.00005 -0.00005 1.15201 D13 0.75159 -0.00001 0.00000 -0.00004 -0.00004 0.75155 D14 3.00395 -0.00002 0.00000 -0.00006 -0.00006 3.00388 D15 -1.28918 -0.00002 0.00000 -0.00029 -0.00029 -1.28947 D16 -1.17965 0.00000 0.00000 0.00006 0.00006 -1.17959 D17 1.07271 0.00000 0.00000 0.00004 0.00004 1.07275 D18 3.06277 0.00000 0.00000 -0.00019 -0.00019 3.06258 D19 0.74142 0.00001 0.00000 -0.00027 -0.00027 0.74115 D20 2.95140 0.00001 0.00000 -0.00024 -0.00024 2.95115 D21 -1.36911 -0.00000 0.00000 -0.00036 -0.00036 -1.36948 D22 -3.11517 0.00000 0.00000 -0.00019 -0.00019 -3.11536 D23 -0.90519 -0.00000 0.00000 -0.00017 -0.00017 -0.90536 D24 1.05748 -0.00001 0.00000 -0.00029 -0.00029 1.05720 D25 -1.12358 0.00000 0.00000 -0.00022 -0.00022 -1.12380 D26 1.08640 -0.00000 0.00000 -0.00019 -0.00019 1.08620 D27 3.04907 -0.00001 0.00000 -0.00031 -0.00031 3.04876 D28 -2.36839 0.00000 0.00000 -0.00255 -0.00255 -2.37095 D29 1.80367 -0.00001 0.00000 -0.00276 -0.00276 1.80091 D30 -0.30598 0.00000 0.00000 -0.00289 -0.00289 -0.30887 D31 1.04247 -0.00000 0.00000 0.00083 0.00083 1.04330 D32 3.13144 -0.00001 0.00000 0.00081 0.00081 3.13225 D33 -1.07291 -0.00001 0.00000 0.00079 0.00079 -1.07212 D34 -1.15304 0.00000 0.00000 0.00087 0.00087 -1.15217 D35 0.93593 -0.00000 0.00000 0.00085 0.00085 0.93678 D36 3.01477 -0.00000 0.00000 0.00083 0.00083 3.01560 D37 3.10839 0.00001 0.00000 0.00091 0.00091 3.10929 D38 -1.08583 0.00001 0.00000 0.00089 0.00089 -1.08495 D39 0.99300 0.00001 0.00000 0.00087 0.00087 0.99387 D40 2.37612 0.00001 0.00000 0.00529 0.00529 2.38141 D41 -1.79265 0.00002 0.00000 0.00531 0.00531 -1.78734 D42 0.32926 0.00002 0.00000 0.00538 0.00538 0.33465 D43 1.03717 -0.00000 0.00000 0.00093 0.00093 1.03810 D44 -3.10327 -0.00000 0.00000 0.00087 0.00087 -3.10240 D45 -0.96122 -0.00001 0.00000 0.00087 0.00087 -0.96035 D46 -3.07621 0.00001 0.00000 0.00084 0.00084 -3.07538 D47 -0.93347 0.00000 0.00000 0.00077 0.00077 -0.93269 D48 1.20858 0.00000 0.00000 0.00077 0.00077 1.20935 D49 -1.15077 0.00000 0.00000 0.00081 0.00081 -1.14997 D50 0.99197 0.00000 0.00000 0.00075 0.00075 0.99272 D51 3.13402 -0.00000 0.00000 0.00074 0.00074 3.13476 D52 -1.04314 0.00000 0.00000 0.00141 0.00141 -1.04173 D53 1.04026 0.00000 0.00000 0.00141 0.00141 1.04167 D54 3.14008 0.00000 0.00000 0.00145 0.00145 3.14154 D55 1.08319 0.00000 0.00000 0.00146 0.00146 1.08465 D56 -3.11659 0.00000 0.00000 0.00146 0.00146 -3.11513 D57 -1.01676 0.00000 0.00000 0.00150 0.00150 -1.01526 D58 3.11707 -0.00000 0.00000 0.00138 0.00138 3.11845 D59 -1.08271 -0.00000 0.00000 0.00138 0.00138 -1.08133 D60 1.01711 -0.00000 0.00000 0.00143 0.00143 1.01853 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.010327 0.001800 NO RMS Displacement 0.002773 0.001200 NO Predicted change in Energy=-1.978805D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071738 -0.064131 -0.012932 2 6 0 0.012129 0.011297 1.491307 3 6 0 1.298059 0.126130 2.146105 4 1 0 1.248027 0.129080 3.239064 5 1 0 2.042097 -0.591917 1.789552 6 6 0 -1.091124 0.864756 2.093422 7 6 0 -2.492096 0.778188 1.484681 8 1 0 -2.883047 -0.241512 1.543597 9 1 0 -3.174123 1.440265 2.029970 10 1 0 -2.503128 1.090847 0.435060 11 1 0 -1.132821 0.670769 3.170555 12 1 0 -0.718153 1.896506 1.985950 13 1 0 -0.895940 -0.265635 -0.474694 14 1 0 0.436919 0.919512 -0.345069 15 1 0 0.791696 -0.817052 -0.343421 16 1 0 1.679595 1.232294 1.769003 17 8 0 2.073441 2.527542 1.167988 18 6 0 3.390524 2.435232 0.791724 19 1 0 3.575463 2.875813 -0.221875 20 6 0 4.366413 3.138913 1.762740 21 1 0 4.256399 2.678450 2.756033 22 6 0 5.832541 3.087092 1.321630 23 1 0 6.182009 2.050248 1.227867 24 1 0 5.968717 3.566257 0.342956 25 1 0 6.495812 3.595118 2.032463 26 1 0 4.042634 4.184371 1.873643 27 1 0 3.750642 1.377212 0.694323 28 17 0 -0.781149 -2.112266 1.960297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507308 0.000000 3 C 2.490281 1.447605 0.000000 4 H 3.463591 2.143821 1.094108 0.000000 5 H 2.722099 2.138595 1.093762 1.803183 0.000000 6 C 2.579109 1.519244 2.501307 2.706536 3.468618 7 C 3.086355 2.619029 3.902299 4.181832 4.746477 8 H 3.344399 2.906664 4.240262 4.480817 4.943716 9 H 4.119741 3.533315 4.662708 4.768283 5.603260 10 H 2.857377 2.933872 4.278712 4.781066 5.032437 11 H 3.482187 2.136747 2.693567 2.442653 3.685329 12 H 2.909219 2.081345 2.687934 2.925739 3.721532 13 H 1.090976 2.183218 3.440305 4.306320 3.723619 14 H 1.100557 2.092266 2.752628 3.758814 3.068815 15 H 1.092911 2.158729 2.709932 3.733309 2.482693 16 H 2.727859 2.085280 1.229379 1.887964 1.859994 17 O 3.481114 3.268796 2.706419 3.274642 3.180935 18 C 4.231858 4.216447 3.397750 3.987242 3.460859 19 H 4.578539 4.882396 4.284233 4.993956 4.292109 20 C 5.644178 5.368002 4.317248 4.578533 4.395709 21 H 5.718418 5.169822 3.954507 3.972771 4.066019 22 C 6.700606 6.585324 5.478009 5.783092 5.302973 23 H 6.583737 6.503394 5.329011 5.663919 4.943217 24 H 6.934027 7.031172 6.074608 6.518170 5.899271 25 H 7.670885 7.427972 6.250074 6.403792 6.117666 26 H 6.113670 5.814267 4.906756 5.110733 5.179010 27 H 4.013977 4.059234 3.112561 3.781087 2.827741 28 Cl 2.969159 2.314900 3.060727 3.282748 3.211127 6 7 8 9 10 6 C 0.000000 7 C 1.529961 0.000000 8 H 2.176494 1.093665 0.000000 9 H 2.161972 1.095832 1.774727 0.000000 10 H 2.189757 1.095254 1.774366 1.765238 0.000000 11 H 1.095255 2.168257 2.557839 2.461701 3.088226 12 H 1.102346 2.156103 3.074666 2.498377 2.498096 13 H 2.812668 2.734306 2.832433 3.791247 2.291451 14 H 2.878220 3.456456 3.992144 4.353346 3.046610 15 H 3.508802 4.082896 4.170830 5.143558 3.886127 16 H 2.813755 4.205955 4.800064 4.865176 4.392560 17 O 3.692662 4.899455 5.689949 5.427901 4.852449 18 C 4.924021 6.150707 6.862067 6.754095 6.055552 19 H 5.584083 6.642863 7.385592 7.258686 6.369218 20 C 5.921643 7.258753 8.001874 7.734113 7.290261 21 H 5.685468 7.125273 7.808193 7.567888 7.321107 22 C 7.312427 8.640440 9.332222 9.183343 8.617098 23 H 7.419774 8.770644 9.355592 9.410242 8.773859 24 H 7.759098 8.981215 9.710529 9.537158 8.826568 25 H 8.063510 9.434917 10.145035 9.907121 9.476497 26 H 6.117485 7.379436 8.225718 7.722444 7.381492 27 H 5.065845 6.321018 6.880942 7.052680 6.265689 28 Cl 2.996075 3.392384 2.844527 4.283883 3.943538 11 12 13 14 15 11 H 0.000000 12 H 1.754329 0.000000 13 H 3.771048 3.280432 0.000000 14 H 3.858182 2.778913 1.788265 0.000000 15 H 4.273804 3.881883 1.780284 1.772435 0.000000 16 H 3.192075 2.497486 3.729793 2.472120 3.074170 17 O 4.211649 2.976619 4.395164 2.748328 3.887613 18 C 5.406738 4.312496 5.222286 3.509058 4.315068 19 H 6.207957 4.926324 5.470472 3.700371 4.626163 20 C 6.189932 5.238913 6.655030 4.980916 5.732729 21 H 5.765961 5.094176 6.756614 5.224856 5.816297 22 C 7.600882 6.691069 7.729167 6.048886 6.589753 23 H 7.693097 6.943382 7.639332 6.062900 6.304429 24 H 8.173800 7.085317 7.904142 6.170853 6.818068 25 H 8.248825 7.411392 8.708000 7.037167 7.592694 26 H 6.388483 5.283184 7.050302 5.346323 6.363820 27 H 5.520778 4.680608 5.065202 3.502939 3.827148 28 Cl 3.055107 4.009349 3.058170 3.998760 3.075473 16 17 18 19 20 16 H 0.000000 17 O 1.481216 0.000000 18 C 2.308552 1.372882 0.000000 19 H 3.202978 2.075833 1.120579 0.000000 20 C 3.294576 2.446473 1.546092 2.152562 0.000000 21 H 3.115367 2.703695 2.160417 3.061137 1.100345 22 C 4.570271 3.803622 2.582474 2.742526 1.531925 23 H 4.607994 4.136633 2.851460 3.094737 2.183499 24 H 5.086999 4.114946 2.850910 2.554097 2.183068 25 H 5.371061 4.630810 3.539433 3.758707 2.194359 26 H 3.782812 2.668474 2.157611 2.514313 1.100052 27 H 2.337771 2.088210 1.121863 1.765194 2.150414 28 Cl 4.156674 5.504930 6.280777 6.973010 7.356039 21 22 23 24 25 21 H 0.000000 22 C 2.169959 0.000000 23 H 2.537302 1.098164 0.000000 24 H 3.089203 1.098156 1.768289 0.000000 25 H 2.525630 1.096952 1.769879 1.770056 0.000000 26 H 1.758439 2.170831 3.090054 2.536703 2.527949 27 H 2.489911 2.766136 2.578603 3.136118 3.774346 28 Cl 6.997217 8.436949 8.145462 8.967837 9.248438 26 27 28 26 H 0.000000 27 H 3.058790 0.000000 28 Cl 7.932467 5.858010 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 1.261135 0.035565 1.543569 2 6 0 1.345349 -0.065088 0.041986 3 6 0 0.234138 -0.748777 -0.585183 4 1 0 0.328891 -0.861412 -1.669345 5 1 0 -0.023081 -1.701234 -0.112976 6 6 0 1.844097 1.161953 -0.702140 7 6 0 3.039171 1.925257 -0.127730 8 1 0 3.919842 1.280495 -0.058438 9 1 0 3.283709 2.773155 -0.777436 10 1 0 2.828077 2.327718 0.868787 11 1 0 2.037047 0.883079 -1.743573 12 1 0 0.969656 1.832755 -0.725506 13 1 0 2.160817 0.450297 2.000514 14 1 0 0.407991 0.699768 1.749010 15 1 0 1.044239 -0.936289 1.994024 16 1 0 -0.700942 0.014348 -0.351430 17 8 0 -1.759260 0.957206 0.078664 18 6 0 -2.836368 0.218460 0.501626 19 1 0 -3.279403 0.616861 1.450675 20 6 0 -3.987966 0.150765 -0.527763 21 1 0 -3.598275 -0.301972 -1.451845 22 6 0 -5.215481 -0.626321 -0.041823 23 1 0 -4.956105 -1.665129 0.202241 24 1 0 -5.636523 -0.174049 0.865989 25 1 0 -6.011668 -0.654189 -0.795887 26 1 0 -4.272740 1.180644 -0.789235 27 1 0 -2.574736 -0.843235 0.752482 28 17 0 3.178990 -1.464126 -0.156037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9183408 0.3439037 0.3180690 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 618.4087396027 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= 4.06D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523058/Gau-19170.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000457 0.000001 0.000044 Ang= 0.05 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= 12867123. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 483. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 2063 2023. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2066. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2067 1982. Error on total polarization charges = 0.01137 SCF Done: E(RB3LYP) = -851.192170501 A.U. after 8 cycles NFock= 8 Conv=0.27D-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 0.000009660 -0.000011555 -0.000011591 2 6 -0.000003790 0.000003618 -0.000011647 3 6 0.000006831 0.000009800 -0.000011173 4 1 -0.000005193 -0.000011483 -0.000004990 5 1 -0.000005645 -0.000001477 -0.000007706 6 6 0.000003234 -0.000004149 -0.000012713 7 6 -0.000009594 0.000029321 -0.000006988 8 1 -0.000000717 0.000005754 -0.000012579 9 1 -0.000002618 0.000004115 -0.000010339 10 1 -0.000014470 0.000005674 0.000015580 11 1 -0.000015468 -0.000010977 -0.000009378 12 1 -0.000001591 0.000001732 0.000005135 13 1 0.000019456 0.000014795 -0.000016488 14 1 0.000004694 0.000004014 -0.000006052 15 1 -0.000002654 0.000005920 -0.000009197 16 1 0.000001734 -0.000005435 0.000002195 17 8 -0.000003786 0.000002250 0.000006429 18 6 0.000000115 0.000003197 0.000010449 19 1 0.000004420 0.000004940 0.000009731 20 6 0.000000338 -0.000003455 0.000012795 21 1 -0.000001054 -0.000012955 0.000007219 22 6 0.000002714 -0.000007314 0.000014793 23 1 0.000002380 -0.000006208 0.000014617 24 1 0.000003874 -0.000006186 0.000014176 25 1 0.000001680 -0.000006111 0.000014975 26 1 0.000009877 -0.000007225 0.000017804 27 1 0.000001668 -0.000001626 0.000001124 28 17 -0.000006096 0.000001027 -0.000016180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029321 RMS 0.000009257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073460 RMS 0.000012078 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02511 0.00178 0.00206 0.00264 0.00332 Eigenvalues --- 0.00358 0.00403 0.00564 0.00934 0.01565 Eigenvalues --- 0.02753 0.03097 0.03353 0.03971 0.04000 Eigenvalues --- 0.04291 0.04390 0.04496 0.04655 0.04665 Eigenvalues --- 0.04708 0.04728 0.04883 0.04934 0.05031 Eigenvalues --- 0.05281 0.05440 0.06395 0.06712 0.06911 Eigenvalues --- 0.07378 0.07931 0.08196 0.10309 0.10932 Eigenvalues --- 0.10992 0.11055 0.11662 0.12299 0.13159 Eigenvalues --- 0.13298 0.14073 0.14426 0.14852 0.15210 Eigenvalues --- 0.15976 0.16330 0.17547 0.17573 0.17876 Eigenvalues --- 0.20254 0.23320 0.23713 0.25643 0.26068 Eigenvalues --- 0.26409 0.27107 0.29800 0.29971 0.32171 Eigenvalues --- 0.32755 0.33078 0.33114 0.33273 0.33391 Eigenvalues --- 0.33576 0.33860 0.34029 0.34300 0.34495 Eigenvalues --- 0.34586 0.34892 0.34936 0.35450 0.37402 Eigenvalues --- 0.42243 0.44668 0.68076 Eigenvectors required to have negative eigenvalues: R17 R7 R10 A50 D11 1 0.63870 -0.57339 -0.28216 -0.15340 -0.12906 R5 D13 D19 D20 D21 1 0.11887 0.10995 0.08963 0.08466 0.08136 RFO step: Lambda0=6.480034391D-11 Lambda=-5.22256965D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031955 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84840 0.00001 0.00000 0.00002 0.00002 2.84841 R2 2.06165 -0.00001 0.00000 -0.00002 -0.00002 2.06163 R3 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 R4 2.06530 -0.00000 0.00000 -0.00001 -0.00001 2.06530 R5 2.73558 0.00000 0.00000 0.00004 0.00004 2.73562 R6 2.87096 0.00004 0.00000 0.00001 0.00001 2.87097 R7 4.37453 0.00000 0.00000 -0.00010 -0.00010 4.37443 R8 2.06756 0.00000 0.00000 0.00000 0.00000 2.06757 R9 2.06691 -0.00000 0.00000 -0.00000 -0.00000 2.06691 R10 2.32319 -0.00000 0.00000 -0.00004 -0.00004 2.32315 R11 2.89121 0.00001 0.00000 0.00001 0.00001 2.89121 R12 2.06973 -0.00000 0.00000 0.00000 0.00000 2.06973 R13 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 R14 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 R15 2.07082 -0.00000 0.00000 -0.00000 -0.00000 2.07082 R16 2.06973 -0.00002 0.00000 -0.00003 -0.00003 2.06970 R17 2.79909 0.00000 0.00000 0.00003 0.00003 2.79912 R18 2.59437 0.00000 0.00000 -0.00000 -0.00000 2.59437 R19 2.11759 0.00000 0.00000 0.00001 0.00001 2.11760 R20 2.92169 0.00000 0.00000 0.00001 0.00001 2.92170 R21 2.12001 0.00000 0.00000 0.00001 0.00001 2.12002 R22 2.07935 -0.00000 0.00000 -0.00000 -0.00000 2.07935 R23 2.89492 -0.00000 0.00000 0.00000 0.00000 2.89492 R24 2.07880 -0.00000 0.00000 -0.00001 -0.00001 2.07879 R25 2.07523 -0.00000 0.00000 0.00000 0.00000 2.07523 R26 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 R27 2.07294 0.00000 0.00000 -0.00000 -0.00000 2.07294 A1 1.97856 0.00002 0.00000 0.00006 0.00006 1.97863 A2 1.84374 0.00000 0.00000 0.00006 0.00006 1.84380 A3 1.94153 -0.00001 0.00000 -0.00003 -0.00003 1.94150 A4 1.90886 -0.00001 0.00000 -0.00008 -0.00008 1.90877 A5 1.90612 -0.00001 0.00000 -0.00001 -0.00001 1.90610 A6 1.88167 -0.00000 0.00000 0.00001 0.00001 1.88168 A7 2.00452 -0.00004 0.00000 -0.00007 -0.00007 2.00445 A8 2.04019 0.00006 0.00000 0.00016 0.00016 2.04035 A9 1.74145 -0.00000 0.00000 -0.00003 -0.00003 1.74143 A10 2.00562 -0.00002 0.00000 -0.00005 -0.00005 2.00557 A11 1.86037 0.00001 0.00000 0.00003 0.00003 1.86039 A12 1.75808 -0.00001 0.00000 -0.00005 -0.00005 1.75803 A13 1.99484 0.00000 0.00000 -0.00001 -0.00001 1.99483 A14 1.98750 -0.00000 0.00000 -0.00004 -0.00004 1.98746 A15 1.78065 -0.00000 0.00000 0.00004 0.00004 1.78069 A16 1.93748 0.00000 0.00000 -0.00001 -0.00001 1.93747 A17 1.89461 -0.00000 0.00000 -0.00004 -0.00004 1.89457 A18 1.85416 0.00000 0.00000 0.00007 0.00007 1.85423 A19 2.06631 0.00007 0.00000 0.00013 0.00013 2.06645 A20 1.89433 -0.00002 0.00000 -0.00005 -0.00005 1.89428 A21 1.81466 -0.00002 0.00000 0.00002 0.00002 1.81468 A22 1.92454 -0.00003 0.00000 -0.00011 -0.00011 1.92443 A23 1.90074 -0.00002 0.00000 0.00001 0.00001 1.90074 A24 1.84890 0.00001 0.00000 -0.00001 -0.00001 1.84889 A25 1.93762 -0.00001 0.00000 -0.00003 -0.00003 1.93759 A26 1.91531 0.00000 0.00000 -0.00000 -0.00000 1.91531 A27 1.95452 0.00002 0.00000 0.00009 0.00009 1.95461 A28 1.89023 0.00000 0.00000 -0.00001 -0.00001 1.89022 A29 1.89040 -0.00001 0.00000 -0.00002 -0.00002 1.89038 A30 1.87353 -0.00001 0.00000 -0.00003 -0.00003 1.87350 A31 1.88336 -0.00001 0.00000 -0.00011 -0.00011 1.88325 A32 1.96038 -0.00000 0.00000 0.00001 0.00001 1.96039 A33 1.98538 0.00001 0.00000 0.00005 0.00005 1.98543 A34 1.97704 -0.00000 0.00000 -0.00002 -0.00002 1.97702 A35 1.85977 -0.00000 0.00000 -0.00002 -0.00002 1.85975 A36 1.81243 0.00000 0.00000 -0.00001 -0.00001 1.81242 A37 1.85579 -0.00000 0.00000 -0.00002 -0.00002 1.85576 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.99089 -0.00000 0.00000 -0.00003 -0.00003 1.99087 A40 1.88608 0.00000 0.00000 0.00005 0.00005 1.88613 A41 1.91927 0.00000 0.00000 0.00001 0.00001 1.91928 A42 1.85175 0.00000 0.00000 0.00001 0.00001 1.85175 A43 1.92076 -0.00000 0.00000 -0.00004 -0.00004 1.92072 A44 1.94023 -0.00000 0.00000 -0.00001 -0.00001 1.94022 A45 1.93964 -0.00000 0.00000 0.00000 0.00000 1.93964 A46 1.95673 0.00000 0.00000 0.00000 0.00000 1.95673 A47 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A48 1.87567 0.00000 0.00000 0.00000 0.00000 1.87568 A49 1.87596 0.00000 0.00000 -0.00000 -0.00000 1.87595 A50 3.03125 0.00000 0.00000 0.00011 0.00011 3.03136 A51 3.15889 -0.00000 0.00000 -0.00009 -0.00009 3.15880 D1 3.02517 0.00000 0.00000 0.00017 0.00017 3.02535 D2 -0.83089 -0.00001 0.00000 0.00021 0.00021 -0.83069 D3 1.04381 0.00000 0.00000 0.00019 0.00019 1.04400 D4 -1.16812 0.00001 0.00000 0.00014 0.00014 -1.16798 D5 1.25900 -0.00000 0.00000 0.00017 0.00017 1.25917 D6 3.13370 0.00001 0.00000 0.00015 0.00015 3.13386 D7 0.86901 0.00000 0.00000 0.00017 0.00017 0.86918 D8 -2.98706 -0.00000 0.00000 0.00020 0.00020 -2.98686 D9 -1.11235 0.00000 0.00000 0.00018 0.00018 -1.11217 D10 -3.09016 0.00002 0.00000 0.00035 0.00035 -3.08981 D11 -0.83783 0.00002 0.00000 0.00028 0.00028 -0.83754 D12 1.15201 0.00002 0.00000 0.00038 0.00038 1.15238 D13 0.75155 -0.00001 0.00000 0.00023 0.00023 0.75178 D14 3.00388 -0.00001 0.00000 0.00017 0.00017 3.00405 D15 -1.28947 -0.00001 0.00000 0.00026 0.00026 -1.28921 D16 -1.17959 0.00000 0.00000 0.00030 0.00030 -1.17929 D17 1.07275 0.00000 0.00000 0.00023 0.00023 1.07298 D18 3.06258 0.00000 0.00000 0.00033 0.00033 3.06291 D19 0.74115 0.00001 0.00000 0.00014 0.00014 0.74128 D20 2.95115 0.00001 0.00000 0.00005 0.00005 2.95120 D21 -1.36948 0.00000 0.00000 0.00003 0.00003 -1.36945 D22 -3.11536 -0.00000 0.00000 0.00016 0.00016 -3.11520 D23 -0.90536 -0.00001 0.00000 0.00007 0.00007 -0.90528 D24 1.05720 -0.00001 0.00000 0.00005 0.00005 1.05725 D25 -1.12380 0.00000 0.00000 0.00014 0.00014 -1.12366 D26 1.08620 -0.00000 0.00000 0.00006 0.00006 1.08626 D27 3.04876 -0.00001 0.00000 0.00003 0.00003 3.04879 D28 -2.37095 0.00001 0.00000 0.00020 0.00020 -2.37075 D29 1.80091 0.00000 0.00000 0.00021 0.00021 1.80113 D30 -0.30887 0.00000 0.00000 0.00022 0.00022 -0.30865 D31 1.04330 -0.00000 0.00000 0.00008 0.00008 1.04338 D32 3.13225 -0.00001 0.00000 0.00005 0.00005 3.13229 D33 -1.07212 -0.00001 0.00000 0.00006 0.00006 -1.07206 D34 -1.15217 -0.00000 0.00000 0.00013 0.00013 -1.15204 D35 0.93678 -0.00001 0.00000 0.00010 0.00010 0.93688 D36 3.01560 -0.00001 0.00000 0.00012 0.00012 3.01571 D37 3.10929 0.00001 0.00000 0.00021 0.00021 3.10950 D38 -1.08495 0.00001 0.00000 0.00017 0.00017 -1.08477 D39 0.99387 0.00001 0.00000 0.00019 0.00019 0.99406 D40 2.38141 -0.00000 0.00000 -0.00043 -0.00043 2.38098 D41 -1.78734 0.00000 0.00000 -0.00041 -0.00041 -1.78775 D42 0.33465 0.00000 0.00000 -0.00042 -0.00042 0.33423 D43 1.03810 -0.00000 0.00000 -0.00030 -0.00030 1.03780 D44 -3.10240 -0.00000 0.00000 -0.00030 -0.00030 -3.10270 D45 -0.96035 -0.00000 0.00000 -0.00034 -0.00034 -0.96069 D46 -3.07538 0.00000 0.00000 -0.00026 -0.00026 -3.07564 D47 -0.93269 0.00000 0.00000 -0.00027 -0.00027 -0.93296 D48 1.20935 -0.00000 0.00000 -0.00030 -0.00030 1.20905 D49 -1.14997 -0.00000 0.00000 -0.00029 -0.00029 -1.15026 D50 0.99272 -0.00000 0.00000 -0.00030 -0.00030 0.99242 D51 3.13476 -0.00000 0.00000 -0.00033 -0.00033 3.13443 D52 -1.04173 -0.00000 0.00000 0.00029 0.00029 -1.04144 D53 1.04167 -0.00000 0.00000 0.00029 0.00029 1.04196 D54 3.14154 -0.00000 0.00000 0.00029 0.00029 -3.14136 D55 1.08465 -0.00000 0.00000 0.00028 0.00028 1.08494 D56 -3.11513 -0.00000 0.00000 0.00028 0.00028 -3.11485 D57 -1.01526 -0.00000 0.00000 0.00028 0.00028 -1.01498 D58 3.11845 -0.00000 0.00000 0.00027 0.00027 3.11873 D59 -1.08133 -0.00000 0.00000 0.00027 0.00027 -1.08106 D60 1.01853 -0.00000 0.00000 0.00027 0.00027 1.01881 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000986 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-2.608045D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5073 -DE/DX = 0.0 ! ! R2 R(1,13) 1.091 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4476 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5192 -DE/DX = 0.0 ! ! R7 R(2,28) 2.3149 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0941 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0938 -DE/DX = 0.0 ! ! R10 R(3,16) 1.2294 -DE/DX = 0.0 ! ! R11 R(6,7) 1.53 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0953 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1023 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0937 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0958 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0953 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.3729 -DE/DX = 0.0 ! ! R19 R(18,19) 1.1206 -DE/DX = 0.0 ! ! R20 R(18,20) 1.5461 -DE/DX = 0.0 ! ! R21 R(18,27) 1.1219 -DE/DX = 0.0 ! ! R22 R(20,21) 1.1003 -DE/DX = 0.0 ! ! R23 R(20,22) 1.5319 -DE/DX = 0.0 ! ! R24 R(20,26) 1.1001 -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(2,1,13) 113.3633 -DE/DX = 0.0 ! ! A2 A(2,1,14) 105.6388 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.2417 -DE/DX = 0.0 ! ! A4 A(13,1,14) 109.3695 -DE/DX = 0.0 ! ! A5 A(13,1,15) 109.2124 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.8115 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8504 -DE/DX = 0.0 ! ! A8 A(1,2,6) 116.8944 -DE/DX = 0.0001 ! ! A9 A(1,2,28) 99.778 -DE/DX = 0.0 ! ! A10 A(3,2,6) 114.9134 -DE/DX = 0.0 ! ! A11 A(3,2,28) 106.5911 -DE/DX = 0.0 ! ! A12 A(6,2,28) 100.7303 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.2959 -DE/DX = 0.0 ! ! A14 A(2,3,5) 113.8755 -DE/DX = 0.0 ! ! A15 A(2,3,16) 102.0236 -DE/DX = 0.0 ! ! A16 A(4,3,5) 111.0095 -DE/DX = 0.0 ! ! A17 A(4,3,16) 108.5532 -DE/DX = 0.0 ! ! A18 A(5,3,16) 106.2355 -DE/DX = 0.0 ! ! A19 A(2,6,7) 118.391 -DE/DX = 0.0001 ! ! A20 A(2,6,11) 108.537 -DE/DX = 0.0 ! ! A21 A(2,6,12) 103.9721 -DE/DX = 0.0 ! ! A22 A(7,6,11) 110.2681 -DE/DX = 0.0 ! ! A23 A(7,6,12) 108.9041 -DE/DX = 0.0 ! ! A24 A(11,6,12) 105.9343 -DE/DX = 0.0 ! ! A25 A(6,7,8) 111.0175 -DE/DX = 0.0 ! ! A26 A(6,7,9) 109.7392 -DE/DX = 0.0 ! ! A27 A(6,7,10) 111.9856 -DE/DX = 0.0 ! ! A28 A(8,7,9) 108.3022 -DE/DX = 0.0 ! ! A29 A(8,7,10) 108.3117 -DE/DX = 0.0 ! ! A30 A(9,7,10) 107.3452 -DE/DX = 0.0 ! ! A31 A(16,17,18) 107.9084 -DE/DX = 0.0 ! ! A32 A(17,18,19) 112.3212 -DE/DX = 0.0 ! ! A33 A(17,18,20) 113.7542 -DE/DX = 0.0 ! ! A34 A(17,18,27) 113.2759 -DE/DX = 0.0 ! ! A35 A(19,18,20) 106.5569 -DE/DX = 0.0 ! ! A36 A(19,18,27) 103.8446 -DE/DX = 0.0 ! ! A37 A(20,18,27) 106.3287 -DE/DX = 0.0 ! ! A38 A(18,20,21) 108.2626 -DE/DX = 0.0 ! ! A39 A(18,20,22) 114.0697 -DE/DX = 0.0 ! ! A40 A(18,20,26) 108.0643 -DE/DX = 0.0 ! ! A41 A(21,20,22) 109.966 -DE/DX = 0.0 ! ! A42 A(21,20,26) 106.0972 -DE/DX = 0.0 ! ! A43 A(22,20,26) 110.0517 -DE/DX = 0.0 ! ! A44 A(20,22,23) 111.1668 -DE/DX = 0.0 ! ! A45 A(20,22,24) 111.133 -DE/DX = 0.0 ! ! A46 A(20,22,25) 112.1122 -DE/DX = 0.0 ! ! A47 A(23,22,24) 107.2426 -DE/DX = 0.0 ! ! A48 A(23,22,25) 107.4682 -DE/DX = 0.0 ! ! A49 A(24,22,25) 107.4844 -DE/DX = 0.0 ! ! A50 L(3,16,17,1,-1) 173.6781 -DE/DX = 0.0 ! ! A51 L(3,16,17,1,-2) 180.9911 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 173.3297 -DE/DX = 0.0 ! ! D2 D(13,1,2,6) -47.6068 -DE/DX = 0.0 ! ! D3 D(13,1,2,28) 59.806 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -66.9283 -DE/DX = 0.0 ! ! D5 D(14,1,2,6) 72.1353 -DE/DX = 0.0 ! ! D6 D(14,1,2,28) 179.548 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 49.7906 -DE/DX = 0.0 ! ! D8 D(15,1,2,6) -171.1458 -DE/DX = 0.0 ! ! D9 D(15,1,2,28) -63.7331 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -177.0533 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -48.004 -DE/DX = 0.0 ! ! D12 D(1,2,3,16) 66.005 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) 43.0607 -DE/DX = 0.0 ! ! D14 D(6,2,3,5) 172.1099 -DE/DX = 0.0 ! ! D15 D(6,2,3,16) -73.881 -DE/DX = 0.0 ! ! D16 D(28,2,3,4) -67.5854 -DE/DX = 0.0 ! ! D17 D(28,2,3,5) 61.4639 -DE/DX = 0.0 ! ! D18 D(28,2,3,16) 175.4729 -DE/DX = 0.0 ! ! D19 D(1,2,6,7) 42.4648 -DE/DX = 0.0 ! ! D20 D(1,2,6,11) 169.0886 -DE/DX = 0.0 ! ! D21 D(1,2,6,12) -78.4653 -DE/DX = 0.0 ! ! D22 D(3,2,6,7) -178.497 -DE/DX = 0.0 ! ! D23 D(3,2,6,11) -51.8732 -DE/DX = 0.0 ! ! D24 D(3,2,6,12) 60.5729 -DE/DX = 0.0 ! ! D25 D(28,2,6,7) -64.3891 -DE/DX = 0.0 ! ! D26 D(28,2,6,11) 62.2347 -DE/DX = 0.0 ! ! D27 D(28,2,6,12) 174.6809 -DE/DX = 0.0 ! ! D28 D(2,3,17,18) -135.8452 -DE/DX = 0.0 ! ! D29 D(4,3,17,18) 103.1846 -DE/DX = 0.0 ! ! D30 D(5,3,17,18) -17.6972 -DE/DX = 0.0 ! ! D31 D(2,6,7,8) 59.7766 -DE/DX = 0.0 ! ! D32 D(2,6,7,9) 179.4645 -DE/DX = 0.0 ! ! D33 D(2,6,7,10) -61.428 -DE/DX = 0.0 ! ! D34 D(11,6,7,8) -66.0143 -DE/DX = 0.0 ! ! D35 D(11,6,7,9) 53.6736 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 172.7811 -DE/DX = 0.0 ! ! D37 D(12,6,7,8) 178.1493 -DE/DX = 0.0 ! ! D38 D(12,6,7,9) -62.1628 -DE/DX = 0.0 ! ! D39 D(12,6,7,10) 56.9448 -DE/DX = 0.0 ! ! D40 D(16,17,18,19) 136.4449 -DE/DX = 0.0 ! ! D41 D(16,17,18,20) -102.4071 -DE/DX = 0.0 ! ! D42 D(16,17,18,27) 19.1738 -DE/DX = 0.0 ! ! D43 D(17,18,20,21) 59.479 -DE/DX = 0.0 ! ! D44 D(17,18,20,22) -177.7542 -DE/DX = 0.0 ! ! D45 D(17,18,20,26) -55.0242 -DE/DX = 0.0 ! ! D46 D(19,18,20,21) -176.2061 -DE/DX = 0.0 ! ! D47 D(19,18,20,22) -53.4393 -DE/DX = 0.0 ! ! D48 D(19,18,20,26) 69.2907 -DE/DX = 0.0 ! ! D49 D(27,18,20,21) -65.8882 -DE/DX = 0.0 ! ! D50 D(27,18,20,22) 56.8786 -DE/DX = 0.0 ! ! D51 D(27,18,20,26) 179.6086 -DE/DX = 0.0 ! ! D52 D(18,20,22,23) -59.6869 -DE/DX = 0.0 ! ! D53 D(18,20,22,24) 59.6833 -DE/DX = 0.0 ! ! D54 D(18,20,22,25) -180.0033 -DE/DX = 0.0 ! ! D55 D(21,20,22,23) 62.1461 -DE/DX = 0.0 ! ! D56 D(21,20,22,24) -178.4838 -DE/DX = 0.0 ! ! D57 D(21,20,22,25) -58.1703 -DE/DX = 0.0 ! ! D58 D(26,20,22,23) 178.6741 -DE/DX = 0.0 ! ! D59 D(26,20,22,24) -61.9557 -DE/DX = 0.0 ! ! D60 D(26,20,22,25) 58.3577 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071738 -0.064131 -0.012932 2 6 0 0.012129 0.011297 1.491307 3 6 0 1.298059 0.126130 2.146105 4 1 0 1.248027 0.129080 3.239064 5 1 0 2.042097 -0.591917 1.789552 6 6 0 -1.091124 0.864756 2.093422 7 6 0 -2.492096 0.778188 1.484681 8 1 0 -2.883047 -0.241512 1.543597 9 1 0 -3.174123 1.440265 2.029970 10 1 0 -2.503128 1.090847 0.435060 11 1 0 -1.132821 0.670769 3.170555 12 1 0 -0.718153 1.896506 1.985950 13 1 0 -0.895940 -0.265635 -0.474694 14 1 0 0.436919 0.919512 -0.345069 15 1 0 0.791696 -0.817052 -0.343421 16 1 0 1.679595 1.232294 1.769003 17 8 0 2.073441 2.527542 1.167988 18 6 0 3.390524 2.435232 0.791724 19 1 0 3.575463 2.875813 -0.221875 20 6 0 4.366413 3.138913 1.762740 21 1 0 4.256399 2.678450 2.756033 22 6 0 5.832541 3.087092 1.321630 23 1 0 6.182009 2.050248 1.227867 24 1 0 5.968717 3.566257 0.342956 25 1 0 6.495812 3.595118 2.032463 26 1 0 4.042634 4.184371 1.873643 27 1 0 3.750642 1.377212 0.694323 28 17 0 -0.781149 -2.112266 1.960297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507308 0.000000 3 C 2.490281 1.447605 0.000000 4 H 3.463591 2.143821 1.094108 0.000000 5 H 2.722099 2.138595 1.093762 1.803183 0.000000 6 C 2.579109 1.519244 2.501307 2.706536 3.468618 7 C 3.086355 2.619029 3.902299 4.181832 4.746477 8 H 3.344399 2.906664 4.240262 4.480817 4.943716 9 H 4.119741 3.533315 4.662708 4.768283 5.603260 10 H 2.857377 2.933872 4.278712 4.781066 5.032437 11 H 3.482187 2.136747 2.693567 2.442653 3.685329 12 H 2.909219 2.081345 2.687934 2.925739 3.721532 13 H 1.090976 2.183218 3.440305 4.306320 3.723619 14 H 1.100557 2.092266 2.752628 3.758814 3.068815 15 H 1.092911 2.158729 2.709932 3.733309 2.482693 16 H 2.727859 2.085280 1.229379 1.887964 1.859994 17 O 3.481114 3.268796 2.706419 3.274642 3.180935 18 C 4.231858 4.216447 3.397750 3.987242 3.460859 19 H 4.578539 4.882396 4.284233 4.993956 4.292109 20 C 5.644178 5.368002 4.317248 4.578533 4.395709 21 H 5.718418 5.169822 3.954507 3.972771 4.066019 22 C 6.700606 6.585324 5.478009 5.783092 5.302973 23 H 6.583737 6.503394 5.329011 5.663919 4.943217 24 H 6.934027 7.031172 6.074608 6.518170 5.899271 25 H 7.670885 7.427972 6.250074 6.403792 6.117666 26 H 6.113670 5.814267 4.906756 5.110733 5.179010 27 H 4.013977 4.059234 3.112561 3.781087 2.827741 28 Cl 2.969159 2.314900 3.060727 3.282748 3.211127 6 7 8 9 10 6 C 0.000000 7 C 1.529961 0.000000 8 H 2.176494 1.093665 0.000000 9 H 2.161972 1.095832 1.774727 0.000000 10 H 2.189757 1.095254 1.774366 1.765238 0.000000 11 H 1.095255 2.168257 2.557839 2.461701 3.088226 12 H 1.102346 2.156103 3.074666 2.498377 2.498096 13 H 2.812668 2.734306 2.832433 3.791247 2.291451 14 H 2.878220 3.456456 3.992144 4.353346 3.046610 15 H 3.508802 4.082896 4.170830 5.143558 3.886127 16 H 2.813755 4.205955 4.800064 4.865176 4.392560 17 O 3.692662 4.899455 5.689949 5.427901 4.852449 18 C 4.924021 6.150707 6.862067 6.754095 6.055552 19 H 5.584083 6.642863 7.385592 7.258686 6.369218 20 C 5.921643 7.258753 8.001874 7.734113 7.290261 21 H 5.685468 7.125273 7.808193 7.567888 7.321107 22 C 7.312427 8.640440 9.332222 9.183343 8.617098 23 H 7.419774 8.770644 9.355592 9.410242 8.773859 24 H 7.759098 8.981215 9.710529 9.537158 8.826568 25 H 8.063510 9.434917 10.145035 9.907121 9.476497 26 H 6.117485 7.379436 8.225718 7.722444 7.381492 27 H 5.065845 6.321018 6.880942 7.052680 6.265689 28 Cl 2.996075 3.392384 2.844527 4.283883 3.943538 11 12 13 14 15 11 H 0.000000 12 H 1.754329 0.000000 13 H 3.771048 3.280432 0.000000 14 H 3.858182 2.778913 1.788265 0.000000 15 H 4.273804 3.881883 1.780284 1.772435 0.000000 16 H 3.192075 2.497486 3.729793 2.472120 3.074170 17 O 4.211649 2.976619 4.395164 2.748328 3.887613 18 C 5.406738 4.312496 5.222286 3.509058 4.315068 19 H 6.207957 4.926324 5.470472 3.700371 4.626163 20 C 6.189932 5.238913 6.655030 4.980916 5.732729 21 H 5.765961 5.094176 6.756614 5.224856 5.816297 22 C 7.600882 6.691069 7.729167 6.048886 6.589753 23 H 7.693097 6.943382 7.639332 6.062900 6.304429 24 H 8.173800 7.085317 7.904142 6.170853 6.818068 25 H 8.248825 7.411392 8.708000 7.037167 7.592694 26 H 6.388483 5.283184 7.050302 5.346323 6.363820 27 H 5.520778 4.680608 5.065202 3.502939 3.827148 28 Cl 3.055107 4.009349 3.058170 3.998760 3.075473 16 17 18 19 20 16 H 0.000000 17 O 1.481216 0.000000 18 C 2.308552 1.372882 0.000000 19 H 3.202978 2.075833 1.120579 0.000000 20 C 3.294576 2.446473 1.546092 2.152562 0.000000 21 H 3.115367 2.703695 2.160417 3.061137 1.100345 22 C 4.570271 3.803622 2.582474 2.742526 1.531925 23 H 4.607994 4.136633 2.851460 3.094737 2.183499 24 H 5.086999 4.114946 2.850910 2.554097 2.183068 25 H 5.371061 4.630810 3.539433 3.758707 2.194359 26 H 3.782812 2.668474 2.157611 2.514313 1.100052 27 H 2.337771 2.088210 1.121863 1.765194 2.150414 28 Cl 4.156674 5.504930 6.280777 6.973010 7.356039 21 22 23 24 25 21 H 0.000000 22 C 2.169959 0.000000 23 H 2.537302 1.098164 0.000000 24 H 3.089203 1.098156 1.768289 0.000000 25 H 2.525630 1.096952 1.769879 1.770056 0.000000 26 H 1.758439 2.170831 3.090054 2.536703 2.527949 27 H 2.489911 2.766136 2.578603 3.136118 3.774346 28 Cl 6.997217 8.436949 8.145462 8.967837 9.248438 26 27 28 26 H 0.000000 27 H 3.058790 0.000000 28 Cl 7.932467 5.858010 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 1.261135 0.035565 1.543569 2 6 0 1.345349 -0.065088 0.041986 3 6 0 0.234138 -0.748777 -0.585183 4 1 0 0.328891 -0.861412 -1.669345 5 1 0 -0.023081 -1.701234 -0.112976 6 6 0 1.844097 1.161953 -0.702140 7 6 0 3.039171 1.925257 -0.127730 8 1 0 3.919842 1.280495 -0.058438 9 1 0 3.283709 2.773155 -0.777436 10 1 0 2.828077 2.327718 0.868787 11 1 0 2.037047 0.883079 -1.743573 12 1 0 0.969656 1.832755 -0.725506 13 1 0 2.160817 0.450297 2.000514 14 1 0 0.407991 0.699768 1.749010 15 1 0 1.044239 -0.936289 1.994024 16 1 0 -0.700942 0.014348 -0.351430 17 8 0 -1.759260 0.957206 0.078664 18 6 0 -2.836368 0.218460 0.501626 19 1 0 -3.279403 0.616861 1.450675 20 6 0 -3.987966 0.150765 -0.527763 21 1 0 -3.598275 -0.301972 -1.451845 22 6 0 -5.215481 -0.626321 -0.041823 23 1 0 -4.956105 -1.665129 0.202241 24 1 0 -5.636523 -0.174049 0.865989 25 1 0 -6.011668 -0.654189 -0.795887 26 1 0 -4.272740 1.180644 -0.789235 27 1 0 -2.574736 -0.843235 0.752482 28 17 0 3.178990 -1.464126 -0.156037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9183408 0.3439037 0.3180690 ********************************************************************** 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 -- -101.45692 -19.01933 -10.24150 -10.18058 -10.17582 Alpha occ. eigenvalues -- -10.17005 -10.16572 -10.15836 -10.14763 -10.14000 Alpha occ. eigenvalues -- -9.37120 -7.13163 -7.12753 -7.12748 -0.88278 Alpha occ. eigenvalues -- -0.81541 -0.73707 -0.73003 -0.71091 -0.67696 Alpha occ. eigenvalues -- -0.61988 -0.61538 -0.54142 -0.51556 -0.45262 Alpha occ. eigenvalues -- -0.44584 -0.43535 -0.42054 -0.40679 -0.39385 Alpha occ. eigenvalues -- -0.38141 -0.37801 -0.36579 -0.35337 -0.35132 Alpha occ. eigenvalues -- -0.33708 -0.32936 -0.32316 -0.31644 -0.30609 Alpha occ. eigenvalues -- -0.29682 -0.26124 -0.24812 -0.24684 -0.16576 Alpha occ. eigenvalues -- -0.15871 Alpha virt. eigenvalues -- -0.02190 0.10326 0.11361 0.13680 0.14757 Alpha virt. eigenvalues -- 0.15788 0.16085 0.16695 0.16881 0.17541 Alpha virt. eigenvalues -- 0.18043 0.18356 0.18910 0.19666 0.20965 Alpha virt. eigenvalues -- 0.21998 0.22592 0.22979 0.23772 0.26244 Alpha virt. eigenvalues -- 0.26532 0.27252 0.28800 0.29571 0.30811 Alpha virt. eigenvalues -- 0.34347 0.41387 0.47742 0.48444 0.49170 Alpha virt. eigenvalues -- 0.50759 0.51870 0.55683 0.56161 0.57204 Alpha virt. eigenvalues -- 0.58122 0.58298 0.60135 0.61512 0.63280 Alpha virt. eigenvalues -- 0.64597 0.66263 0.67317 0.69831 0.71602 Alpha virt. eigenvalues -- 0.73250 0.73742 0.74726 0.75185 0.76630 Alpha virt. eigenvalues -- 0.78641 0.82891 0.84437 0.85882 0.88264 Alpha virt. eigenvalues -- 0.88599 0.90041 0.90175 0.90909 0.91179 Alpha virt. eigenvalues -- 0.91622 0.91955 0.92845 0.93308 0.94108 Alpha virt. eigenvalues -- 0.95706 0.96641 0.97239 0.98014 0.98555 Alpha virt. eigenvalues -- 0.99632 1.00427 1.00946 1.02307 1.03717 Alpha virt. eigenvalues -- 1.06092 1.06964 1.08356 1.10550 1.18799 Alpha virt. eigenvalues -- 1.23799 1.33338 1.36595 1.39892 1.41992 Alpha virt. eigenvalues -- 1.43979 1.46967 1.48842 1.50321 1.51455 Alpha virt. eigenvalues -- 1.58983 1.62678 1.65783 1.70112 1.75688 Alpha virt. eigenvalues -- 1.75896 1.83966 1.86678 1.89751 1.89771 Alpha virt. eigenvalues -- 1.91410 1.93313 1.94616 1.96938 1.97576 Alpha virt. eigenvalues -- 2.00480 2.02815 2.03953 2.07711 2.08915 Alpha virt. eigenvalues -- 2.11056 2.16725 2.18725 2.21826 2.23283 Alpha virt. eigenvalues -- 2.27461 2.29246 2.30212 2.31984 2.32780 Alpha virt. eigenvalues -- 2.35231 2.35905 2.38579 2.45946 2.50387 Alpha virt. eigenvalues -- 2.53828 2.54600 2.56980 2.62161 2.64870 Alpha virt. eigenvalues -- 2.79362 2.80391 2.81602 2.98510 3.97670 Alpha virt. eigenvalues -- 4.14529 4.17717 4.27370 4.32471 4.33483 Alpha virt. eigenvalues -- 4.36381 4.41400 4.51510 4.59949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197657 0.379334 -0.067265 0.005955 -0.006414 -0.057176 2 C 0.379334 4.784753 0.435881 -0.030429 -0.025104 0.378080 3 C -0.067265 0.435881 5.468751 0.356885 0.358037 -0.059409 4 H 0.005955 -0.030429 0.356885 0.587035 -0.035097 -0.007291 5 H -0.006414 -0.025104 0.358037 -0.035097 0.578110 0.005340 6 C -0.057176 0.378080 -0.059409 -0.007291 0.005340 5.050932 7 C -0.004894 -0.035494 0.004392 0.000059 -0.000171 0.367365 8 H -0.000622 -0.004897 0.000142 0.000007 0.000003 -0.033704 9 H 0.000144 0.004051 -0.000131 -0.000007 0.000002 -0.027968 10 H 0.002605 -0.005840 0.000046 0.000001 0.000001 -0.032652 11 H 0.005366 -0.032735 -0.004357 0.004921 -0.000117 0.370192 12 H -0.003053 -0.034499 -0.008123 0.000706 0.000089 0.356600 13 H 0.363085 -0.026052 0.005667 -0.000190 -0.000051 -0.007537 14 H 0.324937 -0.031059 -0.003441 0.000183 0.000094 -0.003223 15 H 0.369493 -0.027087 -0.004051 -0.000085 0.004212 0.004967 16 H -0.001755 -0.019790 0.170374 -0.012506 -0.015935 -0.001430 17 O -0.005705 -0.004218 -0.098032 0.000410 -0.000439 -0.001787 18 C 0.000019 -0.000387 0.007751 0.000225 -0.000689 0.000042 19 H 0.000159 -0.000056 -0.001147 -0.000009 0.000038 0.000005 20 C -0.000017 0.000003 -0.000349 0.000038 -0.000072 -0.000004 21 H 0.000001 -0.000002 -0.000193 -0.000029 0.000024 0.000001 22 C 0.000000 0.000000 0.000008 -0.000002 0.000005 0.000000 23 H 0.000000 0.000000 -0.000000 0.000000 0.000001 -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 0.000002 0.000067 -0.000000 0.000003 -0.000000 27 H -0.000006 0.000545 0.010799 -0.000212 0.002715 -0.000009 28 Cl -0.044803 0.117514 -0.043538 -0.002039 -0.001798 -0.039836 7 8 9 10 11 12 1 C -0.004894 -0.000622 0.000144 0.002605 0.005366 -0.003053 2 C -0.035494 -0.004897 0.004051 -0.005840 -0.032735 -0.034499 3 C 0.004392 0.000142 -0.000131 0.000046 -0.004357 -0.008123 4 H 0.000059 0.000007 -0.000007 0.000001 0.004921 0.000706 5 H -0.000171 0.000003 0.000002 0.000001 -0.000117 0.000089 6 C 0.367365 -0.033704 -0.027968 -0.032652 0.370192 0.356600 7 C 5.085840 0.375581 0.369087 0.376983 -0.037040 -0.037143 8 H 0.375581 0.545647 -0.028738 -0.030649 -0.003337 0.004739 9 H 0.369087 -0.028738 0.576177 -0.030882 -0.003543 -0.002328 10 H 0.376983 -0.030649 -0.030882 0.569171 0.004680 -0.003941 11 H -0.037040 -0.003337 -0.003543 0.004680 0.575428 -0.031425 12 H -0.037143 0.004739 -0.002328 -0.003941 -0.031425 0.577223 13 H 0.002926 0.000800 -0.000059 0.002098 0.000012 0.000172 14 H -0.000228 0.000022 -0.000013 0.000249 -0.000062 0.001897 15 H 0.000113 -0.000041 -0.000002 -0.000055 -0.000156 -0.000109 16 H -0.000042 -0.000004 0.000000 -0.000007 -0.000122 0.001878 17 O 0.000001 0.000000 0.000000 -0.000001 -0.000029 0.006101 18 C -0.000001 0.000000 0.000000 0.000000 0.000001 -0.000341 19 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000007 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000012 21 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 -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 -0.000000 -0.000000 0.000000 0.000000 0.000000 27 H 0.000000 -0.000000 0.000000 0.000000 0.000001 0.000001 28 Cl -0.011726 0.012017 0.000240 0.000232 -0.001535 0.003282 13 14 15 16 17 18 1 C 0.363085 0.324937 0.369493 -0.001755 -0.005705 0.000019 2 C -0.026052 -0.031059 -0.027087 -0.019790 -0.004218 -0.000387 3 C 0.005667 -0.003441 -0.004051 0.170374 -0.098032 0.007751 4 H -0.000190 0.000183 -0.000085 -0.012506 0.000410 0.000225 5 H -0.000051 0.000094 0.004212 -0.015935 -0.000439 -0.000689 6 C -0.007537 -0.003223 0.004967 -0.001430 -0.001787 0.000042 7 C 0.002926 -0.000228 0.000113 -0.000042 0.000001 -0.000001 8 H 0.000800 0.000022 -0.000041 -0.000004 0.000000 0.000000 9 H -0.000059 -0.000013 -0.000002 0.000000 0.000000 0.000000 10 H 0.002098 0.000249 -0.000055 -0.000007 -0.000001 0.000000 11 H 0.000012 -0.000062 -0.000156 -0.000122 -0.000029 0.000001 12 H 0.000172 0.001897 -0.000109 0.001878 0.006101 -0.000341 13 H 0.550041 -0.023145 -0.028303 -0.000117 0.000055 0.000007 14 H -0.023145 0.566813 -0.026067 -0.001592 0.020573 0.001261 15 H -0.028303 -0.026067 0.548086 -0.000236 -0.000138 -0.000024 16 H -0.000117 -0.001592 -0.000236 0.479212 0.141661 -0.021580 17 O 0.000055 0.020573 -0.000138 0.141661 8.512946 0.297143 18 C 0.000007 0.001261 -0.000024 -0.021580 0.297143 4.759564 19 H -0.000003 -0.000505 -0.000009 0.005598 -0.045166 0.339688 20 C 0.000000 0.000119 -0.000000 -0.000503 -0.065852 0.347229 21 H -0.000000 -0.000005 -0.000000 0.002045 0.005755 -0.034351 22 C -0.000000 -0.000003 0.000000 0.000024 0.004060 -0.024885 23 H 0.000000 -0.000000 0.000000 -0.000007 0.000009 -0.004061 24 H -0.000000 -0.000000 -0.000000 0.000005 0.000022 -0.003987 25 H 0.000000 0.000000 -0.000000 0.000001 -0.000062 0.003029 26 H 0.000000 -0.000002 0.000000 -0.000399 0.006451 -0.034503 27 H 0.000003 -0.000630 0.000207 -0.018982 -0.053764 0.323370 28 Cl -0.001010 0.003450 -0.001359 0.001172 -0.000054 0.000000 19 20 21 22 23 24 1 C 0.000159 -0.000017 0.000001 0.000000 0.000000 0.000000 2 C -0.000056 0.000003 -0.000002 0.000000 0.000000 0.000000 3 C -0.001147 -0.000349 -0.000193 0.000008 -0.000000 -0.000000 4 H -0.000009 0.000038 -0.000029 -0.000002 0.000000 -0.000000 5 H 0.000038 -0.000072 0.000024 0.000005 0.000001 0.000000 6 C 0.000005 -0.000004 0.000001 0.000000 -0.000000 0.000000 7 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 8 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 9 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 10 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H 0.000007 0.000012 0.000000 -0.000000 0.000000 -0.000000 13 H -0.000003 0.000000 -0.000000 -0.000000 0.000000 -0.000000 14 H -0.000505 0.000119 -0.000005 -0.000003 -0.000000 -0.000000 15 H -0.000009 -0.000000 -0.000000 0.000000 0.000000 -0.000000 16 H 0.005598 -0.000503 0.002045 0.000024 -0.000007 0.000005 17 O -0.045166 -0.065852 0.005755 0.004060 0.000009 0.000022 18 C 0.339688 0.347229 -0.034351 -0.024885 -0.004061 -0.003987 19 H 0.810078 -0.077411 0.008546 0.004264 -0.000513 0.007630 20 C -0.077411 5.240194 0.353132 0.268355 -0.038173 -0.038493 21 H 0.008546 0.353132 0.649297 -0.032000 -0.004653 0.005757 22 C 0.004264 0.268355 -0.032000 5.142602 0.377283 0.377419 23 H -0.000513 -0.038173 -0.004653 0.377283 0.591898 -0.034029 24 H 0.007630 -0.038493 0.005757 0.377419 -0.034029 0.592310 25 H -0.000271 -0.020363 -0.003393 0.366428 -0.033638 -0.033821 26 H -0.009011 0.350596 -0.044297 -0.033640 0.005750 -0.004824 27 H -0.078170 -0.071079 -0.009536 0.003789 0.007066 -0.000706 28 Cl -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 25 26 27 28 1 C -0.000000 0.000000 -0.000006 -0.044803 2 C -0.000000 0.000002 0.000545 0.117514 3 C -0.000000 0.000067 0.010799 -0.043538 4 H 0.000000 -0.000000 -0.000212 -0.002039 5 H -0.000000 0.000003 0.002715 -0.001798 6 C -0.000000 -0.000000 -0.000009 -0.039836 7 C 0.000000 0.000000 0.000000 -0.011726 8 H -0.000000 -0.000000 -0.000000 0.012017 9 H 0.000000 -0.000000 0.000000 0.000240 10 H 0.000000 0.000000 0.000000 0.000232 11 H 0.000000 0.000000 0.000001 -0.001535 12 H 0.000000 0.000000 0.000001 0.003282 13 H 0.000000 0.000000 0.000003 -0.001010 14 H 0.000000 -0.000002 -0.000630 0.003450 15 H -0.000000 0.000000 0.000207 -0.001359 16 H 0.000001 -0.000399 -0.018982 0.001172 17 O -0.000062 0.006451 -0.053764 -0.000054 18 C 0.003029 -0.034503 0.323370 0.000000 19 H -0.000271 -0.009011 -0.078170 -0.000000 20 C -0.020363 0.350596 -0.071079 0.000000 21 H -0.003393 -0.044297 -0.009536 -0.000000 22 C 0.366428 -0.033640 0.003789 -0.000000 23 H -0.033638 0.005750 0.007066 0.000000 24 H -0.033821 -0.004824 -0.000706 -0.000000 25 H 0.593035 -0.003047 -0.000228 -0.000000 26 H -0.003047 0.654929 0.009451 0.000000 27 H -0.000228 0.009451 0.845490 0.000016 28 Cl -0.000000 0.000000 0.000016 17.610832 Mulliken charges: 1 1 C -0.457045 2 C 0.177485 3 C -0.528765 4 H 0.131468 5 H 0.137212 6 C -0.261498 7 C -0.455610 8 H 0.163034 9 H 0.143969 10 H 0.147962 11 H 0.153855 12 H 0.168252 13 H 0.161601 14 H 0.170377 15 H 0.160644 16 H 0.293036 17 O -0.719940 18 C 0.045478 19 H 0.036258 20 C -0.247364 21 H 0.103900 22 C -0.453707 23 H 0.133068 24 H 0.132717 25 H 0.132329 26 H 0.102476 27 H 0.029867 28 Cl -0.601059 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035576 2 C 0.177485 3 C 0.032951 6 C 0.060610 7 C -0.000646 17 O -0.719940 18 C 0.111603 20 C -0.040988 22 C -0.055593 28 Cl -0.601059 Electronic spatial extent (au): = 3585.3287 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7553 Y= 2.1819 Z= 0.4410 Tot= 2.8348 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.9453 YY= -85.2491 ZZ= -75.2619 XY= 19.8059 XZ= 2.2782 YZ= -1.3113 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7932 YY= 7.9030 ZZ= 17.8902 XY= 19.8059 XZ= 2.2782 YZ= -1.3113 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.3480 YYY= 11.0181 ZZZ= -1.0702 XYY= -12.4069 XXY= 44.1131 XXZ= 3.2390 XZZ= 5.6512 YZZ= 1.8629 YYZ= 0.9513 XYZ= -3.7556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4560.2965 YYYY= -636.8198 ZZZZ= -316.9743 XXXY= 128.0562 XXXZ= 23.0613 YYYX= 37.5591 YYYZ= -6.9491 ZZZX= 3.7039 ZZZY= -0.2107 XXYY= -859.7372 XXZZ= -732.3983 YYZZ= -155.6228 XXYZ= -4.5036 YYXZ= 2.4575 ZZXY= 4.2954 N-N= 6.184087396027D+02 E-N=-3.252606045955D+03 KE= 8.458999846865D+02 B after Tr= -0.081407 0.065037 -0.014117 Rot= 0.999975 -0.004367 -0.000362 0.005468 Ang= -0.80 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,4,A3,2,D2,0 C,2,B5,3,A4,4,D3,0 C,6,B6,2,A5,3,D4,0 H,7,B7,6,A6,2,D5,0 H,7,B8,6,A7,2,D6,0 H,7,B9,6,A8,2,D7,0 H,6,B10,2,A9,3,D8,0 H,6,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,4,B15,3,A14,2,D13,0 O,4,B16,3,A15,2,D14,0 C,17,B17,4,A16,3,D15,0 H,18,B18,17,A17,4,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,4,B27,3,A26,2,D25,0 Variables: B1=1.50730764 B2=1.44760535 B3=1.09410757 B4=1.09376176 B5=1.51924422 B6=1.52996123 B7=1.09366472 B8=1.09583164 B9=1.09525431 B10=1.09525545 B11=1.10234615 B12=1.0909763 B13=1.10055713 B14=1.09291075 B15=1.88796432 B16=3.2746418 B17=1.37288183 B18=1.1205788 B19=1.54609214 B20=1.10034514 B21=1.53192517 B22=1.09816421 B23=1.09815619 B24=1.09695158 B25=1.10005215 B26=1.12186316 B27=3.28274762 A1=114.85043167 A2=114.29590758 A3=111.00947905 A4=114.91342027 A5=118.39102251 A6=111.0174605 A7=109.73920431 A8=111.98560873 A9=108.53695674 A10=103.97212702 A11=113.36331901 A12=105.63880059 A13=111.24168567 A14=38.12102926 A15=50.10772084 A16=111.46344374 A17=112.32123134 A18=113.75415397 A19=108.2626399 A20=114.06973638 A21=111.16684789 A22=111.13295316 A23=112.11222781 A24=108.06429437 A25=113.27593974 A26=68.73345283 D1=-177.05327589 D2=-130.47227332 D3=43.06066584 D4=-178.49704445 D5=59.7765726 D6=179.46450179 D7=-61.4279523 D8=-51.87320603 D9=60.57292592 D10=173.32969361 D11=-66.92825008 D12=49.79061336 D13=-113.11634779 D14=-111.81020162 D15=-83.31199247 D16=152.36175239 D17=121.14803613 D18=59.47898337 D19=-177.75420128 D20=-59.68692251 D21=59.68325179 D22=179.9967078 D23=-55.02424641 D24=-117.27107196 D25=42.09848807 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 non-zaitsev\\ -1,1\C,0.0717377504,-0.0641306887,-0.0129319162\C,0.0121294654,0.01129 71224,1.4913067041\C,1.2980587925,0.1261302968,2.1461046491\H,1.248026 5222,0.1290804275,3.2390636786\H,2.0420974404,-0.5919169092,1.78955242 39\C,-1.09112413,0.8647558579,2.0934218873\C,-2.4920959888,0.778188193 1,1.4846811689\H,-2.8830474558,-0.2415119428,1.5435972711\H,-3.1741232 862,1.4402650666,2.0299700492\H,-2.5031281223,1.0908470599,0.435059943 1\H,-1.1328208663,0.6707688375,3.1705546151\H,-0.7181526099,1.89650637 95,1.985950257\H,-0.8959403006,-0.265634752,-0.4746943892\H,0.43691890 16,0.9195123971,-0.3450689464\H,0.7916963973,-0.8170521417,-0.34342055 13\H,1.6795950667,1.2322941454,1.7690033505\O,2.0734406825,2.527541933 9,1.1679884052\C,3.3905239658,2.4352318236,0.7917239024\H,3.5754629373 ,2.875812999,-0.2218749582\C,4.3664134019,3.1389133476,1.7627403972\H, 4.25639892,2.6784498926,2.7560327194\C,5.8325413206,3.087091643,1.3216 302427\H,6.1820091561,2.050247691,1.2278673519\H,5.9687168134,3.566257 2237,0.3429558321\H,6.4958122095,3.5951180637,2.0324633192\H,4.0426343 436,4.1843713435,1.873643158\H,3.7506416764,1.377212322,0.6943230766\C l,-0.7811494856,-2.1122655712,1.9602967887\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-851.1921705\RMSD=2.735e-09\RMSF=9.257e-06\Dipole=0.122675 9,1.0620301,-0.3176926\Quadrupole=1.4705167,-13.9583711,12.4878545,-17 .3269401,2.947537,4.9857618\PG=C01 [X(C8H18Cl1O1)]\\@ The archive entry for this job was punched. Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 2 hours 38 minutes 47.9 seconds. Elapsed time: 0 days 0 hours 13 minutes 34.5 seconds. File lengths (MBytes): RWF= 204 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 21 08:08:41 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/523058/Gau-19170.chk" --------------------------- C8H18OCl(-1) E2 non-zaitsev --------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0717377504,-0.0641306887,-0.0129319162 C,0,0.0121294654,0.0112971224,1.4913067041 C,0,1.2980587925,0.1261302968,2.1461046491 H,0,1.2480265222,0.1290804275,3.2390636786 H,0,2.0420974404,-0.5919169092,1.7895524239 C,0,-1.09112413,0.8647558579,2.0934218873 C,0,-2.4920959888,0.7781881931,1.4846811689 H,0,-2.8830474558,-0.2415119428,1.5435972711 H,0,-3.1741232862,1.4402650666,2.0299700492 H,0,-2.5031281223,1.0908470599,0.4350599431 H,0,-1.1328208663,0.6707688375,3.1705546151 H,0,-0.7181526099,1.8965063795,1.985950257 H,0,-0.8959403006,-0.265634752,-0.4746943892 H,0,0.4369189016,0.9195123971,-0.3450689464 H,0,0.7916963973,-0.8170521417,-0.3434205513 H,0,1.6795950667,1.2322941454,1.7690033505 O,0,2.0734406825,2.5275419339,1.1679884052 C,0,3.3905239658,2.4352318236,0.7917239024 H,0,3.5754629373,2.875812999,-0.2218749582 C,0,4.3664134019,3.1389133476,1.7627403972 H,0,4.25639892,2.6784498926,2.7560327194 C,0,5.8325413206,3.087091643,1.3216302427 H,0,6.1820091561,2.050247691,1.2278673519 H,0,5.9687168134,3.5662572237,0.3429558321 H,0,6.4958122095,3.5951180637,2.0324633192 H,0,4.0426343436,4.1843713435,1.873643158 H,0,3.7506416764,1.377212322,0.6943230766 Cl,0,-0.7811494856,-2.1122655712,1.9602967887 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5073 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.091 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4476 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.5192 calculate D2E/DX2 analytically ! ! R7 R(2,28) 2.3149 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0941 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0938 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.2294 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.53 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0953 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.1023 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0937 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.0958 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0953 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4812 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.3729 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.1206 calculate D2E/DX2 analytically ! ! R20 R(18,20) 1.5461 calculate D2E/DX2 analytically ! ! R21 R(18,27) 1.1219 calculate D2E/DX2 analytically ! ! R22 R(20,21) 1.1003 calculate D2E/DX2 analytically ! ! R23 R(20,22) 1.5319 calculate D2E/DX2 analytically ! ! R24 R(20,26) 1.1001 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(2,1,13) 113.3633 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 105.6388 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.2417 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 109.3695 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 109.2124 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.8115 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.8504 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 116.8944 calculate D2E/DX2 analytically ! ! A9 A(1,2,28) 99.778 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 114.9134 calculate D2E/DX2 analytically ! ! A11 A(3,2,28) 106.5911 calculate D2E/DX2 analytically ! ! A12 A(6,2,28) 100.7303 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.2959 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 113.8755 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 102.0236 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 111.0095 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 108.5532 calculate D2E/DX2 analytically ! ! A18 A(5,3,16) 106.2355 calculate D2E/DX2 analytically ! ! A19 A(2,6,7) 118.391 calculate D2E/DX2 analytically ! ! A20 A(2,6,11) 108.537 calculate D2E/DX2 analytically ! ! A21 A(2,6,12) 103.9721 calculate D2E/DX2 analytically ! ! A22 A(7,6,11) 110.2681 calculate D2E/DX2 analytically ! ! A23 A(7,6,12) 108.9041 calculate D2E/DX2 analytically ! ! A24 A(11,6,12) 105.9343 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 111.0175 calculate D2E/DX2 analytically ! ! A26 A(6,7,9) 109.7392 calculate D2E/DX2 analytically ! ! A27 A(6,7,10) 111.9856 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 108.3022 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 108.3117 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 107.3452 calculate D2E/DX2 analytically ! ! A31 A(16,17,18) 107.9084 calculate D2E/DX2 analytically ! ! A32 A(17,18,19) 112.3212 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 113.7542 calculate D2E/DX2 analytically ! ! A34 A(17,18,27) 113.2759 calculate D2E/DX2 analytically ! ! A35 A(19,18,20) 106.5569 calculate D2E/DX2 analytically ! ! A36 A(19,18,27) 103.8446 calculate D2E/DX2 analytically ! ! A37 A(20,18,27) 106.3287 calculate D2E/DX2 analytically ! ! A38 A(18,20,21) 108.2626 calculate D2E/DX2 analytically ! ! A39 A(18,20,22) 114.0697 calculate D2E/DX2 analytically ! ! A40 A(18,20,26) 108.0643 calculate D2E/DX2 analytically ! ! A41 A(21,20,22) 109.966 calculate D2E/DX2 analytically ! ! A42 A(21,20,26) 106.0972 calculate D2E/DX2 analytically ! ! A43 A(22,20,26) 110.0517 calculate D2E/DX2 analytically ! ! A44 A(20,22,23) 111.1668 calculate D2E/DX2 analytically ! ! A45 A(20,22,24) 111.133 calculate D2E/DX2 analytically ! ! A46 A(20,22,25) 112.1122 calculate D2E/DX2 analytically ! ! A47 A(23,22,24) 107.2426 calculate D2E/DX2 analytically ! ! A48 A(23,22,25) 107.4682 calculate D2E/DX2 analytically ! ! A49 A(24,22,25) 107.4844 calculate D2E/DX2 analytically ! ! A50 L(3,16,17,1,-1) 173.6781 calculate D2E/DX2 analytically ! ! A51 L(3,16,17,1,-2) 180.9911 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 173.3297 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,6) -47.6068 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,28) 59.806 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) -66.9283 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,6) 72.1353 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,28) 179.548 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) 49.7906 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,6) -171.1458 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,28) -63.7331 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -177.0533 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -48.004 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,16) 66.005 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,4) 43.0607 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,5) 172.1099 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,16) -73.881 calculate D2E/DX2 analytically ! ! D16 D(28,2,3,4) -67.5854 calculate D2E/DX2 analytically ! ! D17 D(28,2,3,5) 61.4639 calculate D2E/DX2 analytically ! ! D18 D(28,2,3,16) 175.4729 calculate D2E/DX2 analytically ! ! D19 D(1,2,6,7) 42.4648 calculate D2E/DX2 analytically ! ! D20 D(1,2,6,11) 169.0886 calculate D2E/DX2 analytically ! ! D21 D(1,2,6,12) -78.4653 calculate D2E/DX2 analytically ! ! D22 D(3,2,6,7) -178.497 calculate D2E/DX2 analytically ! ! D23 D(3,2,6,11) -51.8732 calculate D2E/DX2 analytically ! ! D24 D(3,2,6,12) 60.5729 calculate D2E/DX2 analytically ! ! D25 D(28,2,6,7) -64.3891 calculate D2E/DX2 analytically ! ! D26 D(28,2,6,11) 62.2347 calculate D2E/DX2 analytically ! ! D27 D(28,2,6,12) 174.6809 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,18) -135.8452 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,18) 103.1846 calculate D2E/DX2 analytically ! ! D30 D(5,3,17,18) -17.6972 calculate D2E/DX2 analytically ! ! D31 D(2,6,7,8) 59.7766 calculate D2E/DX2 analytically ! ! D32 D(2,6,7,9) 179.4645 calculate D2E/DX2 analytically ! ! D33 D(2,6,7,10) -61.428 calculate D2E/DX2 analytically ! ! D34 D(11,6,7,8) -66.0143 calculate D2E/DX2 analytically ! ! D35 D(11,6,7,9) 53.6736 calculate D2E/DX2 analytically ! ! D36 D(11,6,7,10) 172.7811 calculate D2E/DX2 analytically ! ! D37 D(12,6,7,8) 178.1493 calculate D2E/DX2 analytically ! ! D38 D(12,6,7,9) -62.1628 calculate D2E/DX2 analytically ! ! D39 D(12,6,7,10) 56.9448 calculate D2E/DX2 analytically ! ! D40 D(16,17,18,19) 136.4449 calculate D2E/DX2 analytically ! ! D41 D(16,17,18,20) -102.4071 calculate D2E/DX2 analytically ! ! D42 D(16,17,18,27) 19.1738 calculate D2E/DX2 analytically ! ! D43 D(17,18,20,21) 59.479 calculate D2E/DX2 analytically ! ! D44 D(17,18,20,22) -177.7542 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,26) -55.0242 calculate D2E/DX2 analytically ! ! D46 D(19,18,20,21) -176.2061 calculate D2E/DX2 analytically ! ! D47 D(19,18,20,22) -53.4393 calculate D2E/DX2 analytically ! ! D48 D(19,18,20,26) 69.2907 calculate D2E/DX2 analytically ! ! D49 D(27,18,20,21) -65.8882 calculate D2E/DX2 analytically ! ! D50 D(27,18,20,22) 56.8786 calculate D2E/DX2 analytically ! ! D51 D(27,18,20,26) 179.6086 calculate D2E/DX2 analytically ! ! D52 D(18,20,22,23) -59.6869 calculate D2E/DX2 analytically ! ! D53 D(18,20,22,24) 59.6833 calculate D2E/DX2 analytically ! ! D54 D(18,20,22,25) 179.9967 calculate D2E/DX2 analytically ! ! D55 D(21,20,22,23) 62.1461 calculate D2E/DX2 analytically ! ! D56 D(21,20,22,24) -178.4838 calculate D2E/DX2 analytically ! ! D57 D(21,20,22,25) -58.1703 calculate D2E/DX2 analytically ! ! D58 D(26,20,22,23) 178.6741 calculate D2E/DX2 analytically ! ! D59 D(26,20,22,24) -61.9557 calculate D2E/DX2 analytically ! ! D60 D(26,20,22,25) 58.3577 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 0.071738 -0.064131 -0.012932 2 6 0 0.012129 0.011297 1.491307 3 6 0 1.298059 0.126130 2.146105 4 1 0 1.248027 0.129080 3.239064 5 1 0 2.042097 -0.591917 1.789552 6 6 0 -1.091124 0.864756 2.093422 7 6 0 -2.492096 0.778188 1.484681 8 1 0 -2.883047 -0.241512 1.543597 9 1 0 -3.174123 1.440265 2.029970 10 1 0 -2.503128 1.090847 0.435060 11 1 0 -1.132821 0.670769 3.170555 12 1 0 -0.718153 1.896506 1.985950 13 1 0 -0.895940 -0.265635 -0.474694 14 1 0 0.436919 0.919512 -0.345069 15 1 0 0.791696 -0.817052 -0.343421 16 1 0 1.679595 1.232294 1.769003 17 8 0 2.073441 2.527542 1.167988 18 6 0 3.390524 2.435232 0.791724 19 1 0 3.575463 2.875813 -0.221875 20 6 0 4.366413 3.138913 1.762740 21 1 0 4.256399 2.678450 2.756033 22 6 0 5.832541 3.087092 1.321630 23 1 0 6.182009 2.050248 1.227867 24 1 0 5.968717 3.566257 0.342956 25 1 0 6.495812 3.595118 2.032463 26 1 0 4.042634 4.184371 1.873643 27 1 0 3.750642 1.377212 0.694323 28 17 0 -0.781149 -2.112266 1.960297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507308 0.000000 3 C 2.490281 1.447605 0.000000 4 H 3.463591 2.143821 1.094108 0.000000 5 H 2.722099 2.138595 1.093762 1.803183 0.000000 6 C 2.579109 1.519244 2.501307 2.706536 3.468618 7 C 3.086355 2.619029 3.902299 4.181832 4.746477 8 H 3.344399 2.906664 4.240262 4.480817 4.943716 9 H 4.119741 3.533315 4.662708 4.768283 5.603260 10 H 2.857377 2.933872 4.278712 4.781066 5.032437 11 H 3.482187 2.136747 2.693567 2.442653 3.685329 12 H 2.909219 2.081345 2.687934 2.925739 3.721532 13 H 1.090976 2.183218 3.440305 4.306320 3.723619 14 H 1.100557 2.092266 2.752628 3.758814 3.068815 15 H 1.092911 2.158729 2.709932 3.733309 2.482693 16 H 2.727859 2.085280 1.229379 1.887964 1.859994 17 O 3.481114 3.268796 2.706419 3.274642 3.180935 18 C 4.231858 4.216447 3.397750 3.987242 3.460859 19 H 4.578539 4.882396 4.284233 4.993956 4.292109 20 C 5.644178 5.368002 4.317248 4.578533 4.395709 21 H 5.718418 5.169822 3.954507 3.972771 4.066019 22 C 6.700606 6.585324 5.478009 5.783092 5.302973 23 H 6.583737 6.503394 5.329011 5.663919 4.943217 24 H 6.934027 7.031172 6.074608 6.518170 5.899271 25 H 7.670885 7.427972 6.250074 6.403792 6.117666 26 H 6.113670 5.814267 4.906756 5.110733 5.179010 27 H 4.013977 4.059234 3.112561 3.781087 2.827741 28 Cl 2.969159 2.314900 3.060727 3.282748 3.211127 6 7 8 9 10 6 C 0.000000 7 C 1.529961 0.000000 8 H 2.176494 1.093665 0.000000 9 H 2.161972 1.095832 1.774727 0.000000 10 H 2.189757 1.095254 1.774366 1.765238 0.000000 11 H 1.095255 2.168257 2.557839 2.461701 3.088226 12 H 1.102346 2.156103 3.074666 2.498377 2.498096 13 H 2.812668 2.734306 2.832433 3.791247 2.291451 14 H 2.878220 3.456456 3.992144 4.353346 3.046610 15 H 3.508802 4.082896 4.170830 5.143558 3.886127 16 H 2.813755 4.205955 4.800064 4.865176 4.392560 17 O 3.692662 4.899455 5.689949 5.427901 4.852449 18 C 4.924021 6.150707 6.862067 6.754095 6.055552 19 H 5.584083 6.642863 7.385592 7.258686 6.369218 20 C 5.921643 7.258753 8.001874 7.734113 7.290261 21 H 5.685468 7.125273 7.808193 7.567888 7.321107 22 C 7.312427 8.640440 9.332222 9.183343 8.617098 23 H 7.419774 8.770644 9.355592 9.410242 8.773859 24 H 7.759098 8.981215 9.710529 9.537158 8.826568 25 H 8.063510 9.434917 10.145035 9.907121 9.476497 26 H 6.117485 7.379436 8.225718 7.722444 7.381492 27 H 5.065845 6.321018 6.880942 7.052680 6.265689 28 Cl 2.996075 3.392384 2.844527 4.283883 3.943538 11 12 13 14 15 11 H 0.000000 12 H 1.754329 0.000000 13 H 3.771048 3.280432 0.000000 14 H 3.858182 2.778913 1.788265 0.000000 15 H 4.273804 3.881883 1.780284 1.772435 0.000000 16 H 3.192075 2.497486 3.729793 2.472120 3.074170 17 O 4.211649 2.976619 4.395164 2.748328 3.887613 18 C 5.406738 4.312496 5.222286 3.509058 4.315068 19 H 6.207957 4.926324 5.470472 3.700371 4.626163 20 C 6.189932 5.238913 6.655030 4.980916 5.732729 21 H 5.765961 5.094176 6.756614 5.224856 5.816297 22 C 7.600882 6.691069 7.729167 6.048886 6.589753 23 H 7.693097 6.943382 7.639332 6.062900 6.304429 24 H 8.173800 7.085317 7.904142 6.170853 6.818068 25 H 8.248825 7.411392 8.708000 7.037167 7.592694 26 H 6.388483 5.283184 7.050302 5.346323 6.363820 27 H 5.520778 4.680608 5.065202 3.502939 3.827148 28 Cl 3.055107 4.009349 3.058170 3.998760 3.075473 16 17 18 19 20 16 H 0.000000 17 O 1.481216 0.000000 18 C 2.308552 1.372882 0.000000 19 H 3.202978 2.075833 1.120579 0.000000 20 C 3.294576 2.446473 1.546092 2.152562 0.000000 21 H 3.115367 2.703695 2.160417 3.061137 1.100345 22 C 4.570271 3.803622 2.582474 2.742526 1.531925 23 H 4.607994 4.136633 2.851460 3.094737 2.183499 24 H 5.086999 4.114946 2.850910 2.554097 2.183068 25 H 5.371061 4.630810 3.539433 3.758707 2.194359 26 H 3.782812 2.668474 2.157611 2.514313 1.100052 27 H 2.337771 2.088210 1.121863 1.765194 2.150414 28 Cl 4.156674 5.504930 6.280777 6.973010 7.356039 21 22 23 24 25 21 H 0.000000 22 C 2.169959 0.000000 23 H 2.537302 1.098164 0.000000 24 H 3.089203 1.098156 1.768289 0.000000 25 H 2.525630 1.096952 1.769879 1.770056 0.000000 26 H 1.758439 2.170831 3.090054 2.536703 2.527949 27 H 2.489911 2.766136 2.578603 3.136118 3.774346 28 Cl 6.997217 8.436949 8.145462 8.967837 9.248438 26 27 28 26 H 0.000000 27 H 3.058790 0.000000 28 Cl 7.932467 5.858010 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 1.261135 0.035565 1.543569 2 6 0 1.345349 -0.065088 0.041986 3 6 0 0.234138 -0.748777 -0.585183 4 1 0 0.328891 -0.861412 -1.669345 5 1 0 -0.023081 -1.701234 -0.112976 6 6 0 1.844097 1.161953 -0.702140 7 6 0 3.039171 1.925257 -0.127730 8 1 0 3.919842 1.280495 -0.058438 9 1 0 3.283709 2.773155 -0.777436 10 1 0 2.828077 2.327718 0.868787 11 1 0 2.037047 0.883079 -1.743573 12 1 0 0.969656 1.832755 -0.725506 13 1 0 2.160817 0.450297 2.000514 14 1 0 0.407991 0.699768 1.749010 15 1 0 1.044239 -0.936289 1.994024 16 1 0 -0.700942 0.014348 -0.351430 17 8 0 -1.759260 0.957206 0.078664 18 6 0 -2.836368 0.218460 0.501626 19 1 0 -3.279403 0.616861 1.450675 20 6 0 -3.987966 0.150765 -0.527763 21 1 0 -3.598275 -0.301972 -1.451845 22 6 0 -5.215481 -0.626321 -0.041823 23 1 0 -4.956105 -1.665129 0.202241 24 1 0 -5.636523 -0.174049 0.865989 25 1 0 -6.011668 -0.654189 -0.795887 26 1 0 -4.272740 1.180644 -0.789235 27 1 0 -2.574736 -0.843235 0.752482 28 17 0 3.178990 -1.464126 -0.156037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9183408 0.3439037 0.3180690 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 618.4087396027 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= 4.06D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/523058/Gau-19170.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= 12867123. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2066. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2063 2023. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2066. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1463 496. Error on total polarization charges = 0.01137 SCF Done: E(RB3LYP) = -851.192170501 A.U. after 1 cycles NFock= 1 Conv=0.18D-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=176844562. 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= 2.38D+02 1.23D+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= 2.46D+01 9.67D-01. 84 vectors produced by pass 2 Test12= 7.61D-15 1.15D-09 XBig12= 6.42D-01 1.02D-01. 84 vectors produced by pass 3 Test12= 7.61D-15 1.15D-09 XBig12= 1.15D-03 3.63D-03. 84 vectors produced by pass 4 Test12= 7.61D-15 1.15D-09 XBig12= 9.41D-07 8.78D-05. 37 vectors produced by pass 5 Test12= 7.61D-15 1.15D-09 XBig12= 6.37D-10 2.77D-06. 3 vectors produced by pass 6 Test12= 7.61D-15 1.15D-09 XBig12= 4.37D-13 7.84D-08. 1 vectors produced by pass 7 Test12= 7.61D-15 1.15D-09 XBig12= 3.03D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 461 with 87 vectors. Isotropic polarizability for W= 0.000000 163.12 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 -- -101.45692 -19.01933 -10.24150 -10.18058 -10.17582 Alpha occ. eigenvalues -- -10.17005 -10.16572 -10.15836 -10.14763 -10.14000 Alpha occ. eigenvalues -- -9.37120 -7.13163 -7.12753 -7.12748 -0.88278 Alpha occ. eigenvalues -- -0.81541 -0.73707 -0.73003 -0.71091 -0.67696 Alpha occ. eigenvalues -- -0.61988 -0.61538 -0.54142 -0.51556 -0.45262 Alpha occ. eigenvalues -- -0.44584 -0.43535 -0.42054 -0.40679 -0.39385 Alpha occ. eigenvalues -- -0.38141 -0.37801 -0.36579 -0.35337 -0.35132 Alpha occ. eigenvalues -- -0.33708 -0.32936 -0.32316 -0.31644 -0.30609 Alpha occ. eigenvalues -- -0.29682 -0.26124 -0.24812 -0.24684 -0.16576 Alpha occ. eigenvalues -- -0.15871 Alpha virt. eigenvalues -- -0.02190 0.10326 0.11361 0.13680 0.14757 Alpha virt. eigenvalues -- 0.15788 0.16085 0.16695 0.16881 0.17541 Alpha virt. eigenvalues -- 0.18043 0.18356 0.18910 0.19666 0.20965 Alpha virt. eigenvalues -- 0.21998 0.22592 0.22979 0.23772 0.26244 Alpha virt. eigenvalues -- 0.26532 0.27252 0.28800 0.29571 0.30811 Alpha virt. eigenvalues -- 0.34347 0.41387 0.47742 0.48444 0.49170 Alpha virt. eigenvalues -- 0.50759 0.51870 0.55683 0.56161 0.57204 Alpha virt. eigenvalues -- 0.58122 0.58298 0.60135 0.61512 0.63280 Alpha virt. eigenvalues -- 0.64597 0.66263 0.67317 0.69831 0.71602 Alpha virt. eigenvalues -- 0.73250 0.73742 0.74726 0.75185 0.76630 Alpha virt. eigenvalues -- 0.78641 0.82891 0.84437 0.85882 0.88264 Alpha virt. eigenvalues -- 0.88599 0.90041 0.90175 0.90909 0.91179 Alpha virt. eigenvalues -- 0.91622 0.91955 0.92845 0.93308 0.94108 Alpha virt. eigenvalues -- 0.95706 0.96641 0.97239 0.98014 0.98555 Alpha virt. eigenvalues -- 0.99632 1.00427 1.00946 1.02307 1.03717 Alpha virt. eigenvalues -- 1.06092 1.06964 1.08356 1.10550 1.18799 Alpha virt. eigenvalues -- 1.23799 1.33338 1.36595 1.39892 1.41992 Alpha virt. eigenvalues -- 1.43979 1.46967 1.48842 1.50321 1.51455 Alpha virt. eigenvalues -- 1.58983 1.62678 1.65783 1.70112 1.75688 Alpha virt. eigenvalues -- 1.75896 1.83966 1.86678 1.89751 1.89771 Alpha virt. eigenvalues -- 1.91410 1.93313 1.94616 1.96938 1.97576 Alpha virt. eigenvalues -- 2.00480 2.02815 2.03953 2.07711 2.08915 Alpha virt. eigenvalues -- 2.11056 2.16725 2.18725 2.21826 2.23283 Alpha virt. eigenvalues -- 2.27461 2.29246 2.30212 2.31984 2.32780 Alpha virt. eigenvalues -- 2.35231 2.35905 2.38579 2.45946 2.50387 Alpha virt. eigenvalues -- 2.53828 2.54600 2.56980 2.62161 2.64870 Alpha virt. eigenvalues -- 2.79362 2.80391 2.81602 2.98510 3.97670 Alpha virt. eigenvalues -- 4.14529 4.17717 4.27370 4.32471 4.33483 Alpha virt. eigenvalues -- 4.36381 4.41400 4.51510 4.59949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197657 0.379334 -0.067265 0.005955 -0.006414 -0.057176 2 C 0.379334 4.784753 0.435881 -0.030429 -0.025104 0.378080 3 C -0.067265 0.435881 5.468752 0.356885 0.358037 -0.059409 4 H 0.005955 -0.030429 0.356885 0.587035 -0.035097 -0.007291 5 H -0.006414 -0.025104 0.358037 -0.035097 0.578110 0.005340 6 C -0.057176 0.378080 -0.059409 -0.007291 0.005340 5.050932 7 C -0.004894 -0.035494 0.004392 0.000059 -0.000171 0.367365 8 H -0.000622 -0.004897 0.000142 0.000007 0.000003 -0.033704 9 H 0.000144 0.004051 -0.000131 -0.000007 0.000002 -0.027968 10 H 0.002605 -0.005840 0.000046 0.000001 0.000001 -0.032652 11 H 0.005366 -0.032735 -0.004357 0.004921 -0.000117 0.370192 12 H -0.003053 -0.034499 -0.008123 0.000706 0.000089 0.356600 13 H 0.363085 -0.026052 0.005667 -0.000190 -0.000051 -0.007537 14 H 0.324937 -0.031059 -0.003441 0.000183 0.000094 -0.003223 15 H 0.369493 -0.027087 -0.004051 -0.000085 0.004212 0.004967 16 H -0.001755 -0.019790 0.170374 -0.012506 -0.015935 -0.001430 17 O -0.005705 -0.004218 -0.098032 0.000410 -0.000439 -0.001787 18 C 0.000019 -0.000387 0.007751 0.000225 -0.000689 0.000042 19 H 0.000159 -0.000056 -0.001147 -0.000009 0.000038 0.000005 20 C -0.000017 0.000003 -0.000349 0.000038 -0.000072 -0.000004 21 H 0.000001 -0.000002 -0.000193 -0.000029 0.000024 0.000001 22 C 0.000000 0.000000 0.000008 -0.000002 0.000005 0.000000 23 H 0.000000 0.000000 -0.000000 0.000000 0.000001 -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 0.000002 0.000067 -0.000000 0.000003 -0.000000 27 H -0.000006 0.000545 0.010799 -0.000212 0.002715 -0.000009 28 Cl -0.044803 0.117514 -0.043538 -0.002039 -0.001798 -0.039836 7 8 9 10 11 12 1 C -0.004894 -0.000622 0.000144 0.002605 0.005366 -0.003053 2 C -0.035494 -0.004897 0.004051 -0.005840 -0.032735 -0.034499 3 C 0.004392 0.000142 -0.000131 0.000046 -0.004357 -0.008123 4 H 0.000059 0.000007 -0.000007 0.000001 0.004921 0.000706 5 H -0.000171 0.000003 0.000002 0.000001 -0.000117 0.000089 6 C 0.367365 -0.033704 -0.027968 -0.032652 0.370192 0.356600 7 C 5.085840 0.375581 0.369087 0.376983 -0.037040 -0.037143 8 H 0.375581 0.545647 -0.028738 -0.030649 -0.003337 0.004739 9 H 0.369087 -0.028738 0.576177 -0.030882 -0.003543 -0.002328 10 H 0.376983 -0.030649 -0.030882 0.569171 0.004680 -0.003941 11 H -0.037040 -0.003337 -0.003543 0.004680 0.575428 -0.031425 12 H -0.037143 0.004739 -0.002328 -0.003941 -0.031425 0.577223 13 H 0.002926 0.000800 -0.000059 0.002098 0.000012 0.000172 14 H -0.000228 0.000022 -0.000013 0.000249 -0.000062 0.001897 15 H 0.000113 -0.000041 -0.000002 -0.000055 -0.000156 -0.000109 16 H -0.000042 -0.000004 0.000000 -0.000007 -0.000122 0.001878 17 O 0.000001 0.000000 0.000000 -0.000001 -0.000029 0.006101 18 C -0.000001 0.000000 0.000000 0.000000 0.000001 -0.000341 19 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000007 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000012 21 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 -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 -0.000000 -0.000000 0.000000 0.000000 0.000000 27 H 0.000000 -0.000000 0.000000 0.000000 0.000001 0.000001 28 Cl -0.011726 0.012017 0.000240 0.000232 -0.001535 0.003282 13 14 15 16 17 18 1 C 0.363085 0.324937 0.369493 -0.001755 -0.005705 0.000019 2 C -0.026052 -0.031059 -0.027087 -0.019790 -0.004218 -0.000387 3 C 0.005667 -0.003441 -0.004051 0.170374 -0.098032 0.007751 4 H -0.000190 0.000183 -0.000085 -0.012506 0.000410 0.000225 5 H -0.000051 0.000094 0.004212 -0.015935 -0.000439 -0.000689 6 C -0.007537 -0.003223 0.004967 -0.001430 -0.001787 0.000042 7 C 0.002926 -0.000228 0.000113 -0.000042 0.000001 -0.000001 8 H 0.000800 0.000022 -0.000041 -0.000004 0.000000 0.000000 9 H -0.000059 -0.000013 -0.000002 0.000000 0.000000 0.000000 10 H 0.002098 0.000249 -0.000055 -0.000007 -0.000001 0.000000 11 H 0.000012 -0.000062 -0.000156 -0.000122 -0.000029 0.000001 12 H 0.000172 0.001897 -0.000109 0.001878 0.006101 -0.000341 13 H 0.550041 -0.023145 -0.028303 -0.000117 0.000055 0.000007 14 H -0.023145 0.566813 -0.026067 -0.001592 0.020573 0.001261 15 H -0.028303 -0.026067 0.548086 -0.000236 -0.000138 -0.000024 16 H -0.000117 -0.001592 -0.000236 0.479212 0.141661 -0.021580 17 O 0.000055 0.020573 -0.000138 0.141661 8.512946 0.297143 18 C 0.000007 0.001261 -0.000024 -0.021580 0.297143 4.759564 19 H -0.000003 -0.000505 -0.000009 0.005598 -0.045166 0.339688 20 C 0.000000 0.000119 -0.000000 -0.000503 -0.065852 0.347229 21 H -0.000000 -0.000005 -0.000000 0.002045 0.005755 -0.034351 22 C -0.000000 -0.000003 0.000000 0.000024 0.004060 -0.024885 23 H 0.000000 -0.000000 0.000000 -0.000007 0.000009 -0.004061 24 H -0.000000 -0.000000 -0.000000 0.000005 0.000022 -0.003987 25 H 0.000000 0.000000 -0.000000 0.000001 -0.000062 0.003029 26 H 0.000000 -0.000002 0.000000 -0.000399 0.006451 -0.034503 27 H 0.000003 -0.000630 0.000207 -0.018982 -0.053764 0.323370 28 Cl -0.001010 0.003450 -0.001359 0.001172 -0.000054 0.000000 19 20 21 22 23 24 1 C 0.000159 -0.000017 0.000001 0.000000 0.000000 0.000000 2 C -0.000056 0.000003 -0.000002 0.000000 0.000000 0.000000 3 C -0.001147 -0.000349 -0.000193 0.000008 -0.000000 -0.000000 4 H -0.000009 0.000038 -0.000029 -0.000002 0.000000 -0.000000 5 H 0.000038 -0.000072 0.000024 0.000005 0.000001 0.000000 6 C 0.000005 -0.000004 0.000001 0.000000 -0.000000 0.000000 7 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 8 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 9 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 10 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H 0.000007 0.000012 0.000000 -0.000000 0.000000 -0.000000 13 H -0.000003 0.000000 -0.000000 -0.000000 0.000000 -0.000000 14 H -0.000505 0.000119 -0.000005 -0.000003 -0.000000 -0.000000 15 H -0.000009 -0.000000 -0.000000 0.000000 0.000000 -0.000000 16 H 0.005598 -0.000503 0.002045 0.000024 -0.000007 0.000005 17 O -0.045166 -0.065852 0.005755 0.004060 0.000009 0.000022 18 C 0.339688 0.347229 -0.034351 -0.024885 -0.004061 -0.003987 19 H 0.810078 -0.077411 0.008546 0.004264 -0.000513 0.007630 20 C -0.077411 5.240194 0.353132 0.268355 -0.038173 -0.038493 21 H 0.008546 0.353132 0.649297 -0.032000 -0.004653 0.005757 22 C 0.004264 0.268355 -0.032000 5.142603 0.377283 0.377419 23 H -0.000513 -0.038173 -0.004653 0.377283 0.591898 -0.034029 24 H 0.007630 -0.038493 0.005757 0.377419 -0.034029 0.592310 25 H -0.000271 -0.020363 -0.003393 0.366428 -0.033637 -0.033821 26 H -0.009011 0.350596 -0.044297 -0.033640 0.005750 -0.004824 27 H -0.078170 -0.071079 -0.009536 0.003789 0.007066 -0.000706 28 Cl -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 25 26 27 28 1 C -0.000000 0.000000 -0.000006 -0.044803 2 C -0.000000 0.000002 0.000545 0.117514 3 C -0.000000 0.000067 0.010799 -0.043538 4 H 0.000000 -0.000000 -0.000212 -0.002039 5 H -0.000000 0.000003 0.002715 -0.001798 6 C -0.000000 -0.000000 -0.000009 -0.039836 7 C 0.000000 0.000000 0.000000 -0.011726 8 H -0.000000 -0.000000 -0.000000 0.012017 9 H 0.000000 -0.000000 0.000000 0.000240 10 H 0.000000 0.000000 0.000000 0.000232 11 H 0.000000 0.000000 0.000001 -0.001535 12 H 0.000000 0.000000 0.000001 0.003282 13 H 0.000000 0.000000 0.000003 -0.001010 14 H 0.000000 -0.000002 -0.000630 0.003450 15 H -0.000000 0.000000 0.000207 -0.001359 16 H 0.000001 -0.000399 -0.018982 0.001172 17 O -0.000062 0.006451 -0.053764 -0.000054 18 C 0.003029 -0.034503 0.323370 0.000000 19 H -0.000271 -0.009011 -0.078170 -0.000000 20 C -0.020363 0.350596 -0.071079 0.000000 21 H -0.003393 -0.044297 -0.009536 -0.000000 22 C 0.366428 -0.033640 0.003789 -0.000000 23 H -0.033637 0.005750 0.007066 0.000000 24 H -0.033821 -0.004824 -0.000706 -0.000000 25 H 0.593035 -0.003047 -0.000228 -0.000000 26 H -0.003047 0.654929 0.009451 0.000000 27 H -0.000228 0.009451 0.845490 0.000016 28 Cl -0.000000 0.000000 0.000016 17.610831 Mulliken charges: 1 1 C -0.457045 2 C 0.177485 3 C -0.528765 4 H 0.131468 5 H 0.137212 6 C -0.261498 7 C -0.455609 8 H 0.163034 9 H 0.143968 10 H 0.147962 11 H 0.153855 12 H 0.168252 13 H 0.161601 14 H 0.170377 15 H 0.160644 16 H 0.293036 17 O -0.719940 18 C 0.045478 19 H 0.036258 20 C -0.247364 21 H 0.103900 22 C -0.453707 23 H 0.133068 24 H 0.132717 25 H 0.132329 26 H 0.102476 27 H 0.029867 28 Cl -0.601059 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035576 2 C 0.177485 3 C 0.032951 6 C 0.060610 7 C -0.000645 17 O -0.719940 18 C 0.111603 20 C -0.040988 22 C -0.055593 28 Cl -0.601059 APT charges: 1 1 C -0.083272 2 C 1.464484 3 C -0.859468 4 H 0.034208 5 H 0.060569 6 C 0.035953 7 C 0.082975 8 H 0.005066 9 H -0.043268 10 H -0.028404 11 H -0.045197 12 H -0.034443 13 H -0.001240 14 H 0.042305 15 H -0.002600 16 H 0.842567 17 O -1.557814 18 C 1.091683 19 H -0.311006 20 C 0.079102 21 H -0.095515 22 C 0.097515 23 H -0.048569 24 H -0.049676 25 H -0.074424 26 H -0.094206 27 H -0.212102 28 Cl -1.295220 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.044808 2 C 1.464484 3 C 0.077876 6 C -0.043688 7 C 0.016368 17 O -1.557814 18 C 0.568576 20 C -0.110619 22 C -0.075154 28 Cl -1.295220 Electronic spatial extent (au): = 3585.3287 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7553 Y= 2.1819 Z= 0.4410 Tot= 2.8348 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.9453 YY= -85.2491 ZZ= -75.2619 XY= 19.8059 XZ= 2.2782 YZ= -1.3113 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7932 YY= 7.9030 ZZ= 17.8902 XY= 19.8059 XZ= 2.2782 YZ= -1.3113 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.3480 YYY= 11.0181 ZZZ= -1.0702 XYY= -12.4069 XXY= 44.1131 XXZ= 3.2390 XZZ= 5.6512 YZZ= 1.8629 YYZ= 0.9513 XYZ= -3.7556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4560.2966 YYYY= -636.8198 ZZZZ= -316.9743 XXXY= 128.0562 XXXZ= 23.0613 YYYX= 37.5591 YYYZ= -6.9491 ZZZX= 3.7039 ZZZY= -0.2107 XXYY= -859.7372 XXZZ= -732.3983 YYZZ= -155.6228 XXYZ= -4.5036 YYXZ= 2.4575 ZZXY= 4.2954 N-N= 6.184087396027D+02 E-N=-3.252606041067D+03 KE= 8.458999825919D+02 Exact polarizability: 231.427 -24.026 137.627 -6.263 2.011 120.303 Approx polarizability: 238.648 -38.098 156.629 -5.581 1.838 130.959 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 --- -468.6580 -22.0530 -4.7970 -0.0011 -0.0010 0.0014 Low frequencies --- 15.5584 33.7867 44.7283 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 781.4516945 90.2122783 142.2110976 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 -- -468.6571 30.8441 42.8423 Red. masses -- 2.5958 3.8829 3.9978 Frc consts -- 0.3359 0.0022 0.0043 IR Inten -- 4102.9721 3.5403 3.6569 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.07 -0.05 0.04 0.08 0.07 0.04 2 6 0.21 -0.10 0.01 0.01 -0.07 0.04 -0.01 0.03 0.04 3 6 0.08 -0.12 -0.06 0.03 -0.16 0.11 -0.07 0.04 0.12 4 1 0.27 -0.21 -0.03 -0.01 -0.20 0.11 -0.14 0.01 0.12 5 1 0.24 -0.17 -0.07 0.09 -0.15 0.15 -0.06 0.06 0.16 6 6 0.03 -0.03 0.01 -0.12 -0.05 -0.01 -0.02 -0.01 -0.03 7 6 0.00 0.02 -0.00 -0.16 0.06 -0.08 0.04 -0.02 -0.14 8 1 0.02 0.04 -0.01 -0.10 0.13 -0.11 0.03 -0.05 -0.18 9 1 -0.02 0.02 -0.00 -0.26 0.06 -0.11 0.02 -0.05 -0.18 10 1 0.00 0.01 -0.00 -0.14 0.06 -0.08 0.12 0.01 -0.13 11 1 -0.00 0.02 -0.01 -0.14 -0.06 -0.01 -0.10 -0.05 -0.04 12 1 -0.05 -0.13 0.09 -0.18 -0.13 0.01 -0.00 0.02 -0.00 13 1 -0.07 0.08 0.07 0.06 0.04 -0.01 0.10 0.09 -0.03 14 1 -0.08 -0.06 -0.20 0.03 -0.11 0.07 0.08 0.07 0.07 15 1 0.02 0.00 0.02 0.18 -0.06 0.07 0.11 0.08 0.08 16 1 0.46 -0.50 -0.30 0.01 -0.17 0.10 -0.04 0.07 0.17 17 8 -0.10 0.10 0.06 0.05 -0.13 0.07 -0.01 0.06 0.25 18 6 0.01 0.04 0.00 -0.03 -0.06 0.00 -0.04 0.02 0.10 19 1 -0.11 -0.09 0.05 -0.02 -0.07 0.01 -0.17 -0.01 0.05 20 6 -0.01 -0.00 0.00 -0.01 0.10 -0.03 0.10 -0.02 -0.05 21 1 -0.00 0.00 0.00 -0.03 0.11 -0.04 0.25 0.03 -0.01 22 6 -0.01 -0.01 -0.00 -0.10 0.21 -0.09 0.08 -0.10 -0.24 23 1 -0.00 -0.00 0.00 -0.21 0.17 -0.13 0.11 -0.10 -0.24 24 1 -0.01 -0.01 -0.00 -0.08 0.21 -0.09 -0.07 -0.16 -0.29 25 1 -0.02 -0.02 0.00 -0.08 0.32 -0.12 0.19 -0.13 -0.35 26 1 -0.02 -0.00 -0.00 0.10 0.14 0.01 0.08 -0.02 -0.06 27 1 -0.00 -0.01 -0.03 -0.13 -0.09 -0.05 -0.03 0.02 0.12 28 17 -0.08 0.05 0.00 0.11 0.06 -0.02 -0.07 -0.03 -0.04 4 5 6 A A A Frequencies -- 53.6175 71.7919 89.3677 Red. masses -- 1.9786 3.9488 2.5709 Frc consts -- 0.0034 0.0120 0.0121 IR Inten -- 3.8245 20.4934 4.7925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.02 0.19 0.01 0.13 0.03 -0.03 0.05 2 6 -0.03 -0.04 0.02 0.07 0.03 0.12 -0.02 -0.05 0.05 3 6 -0.02 -0.04 0.02 0.03 0.03 0.18 -0.03 -0.06 0.08 4 1 -0.02 -0.04 0.02 0.00 -0.02 0.19 -0.03 -0.11 0.09 5 1 -0.02 -0.04 0.02 0.04 0.05 0.23 -0.05 -0.03 0.13 6 6 -0.07 -0.01 0.04 0.03 0.03 0.10 -0.09 -0.03 0.03 7 6 -0.08 0.01 0.05 0.14 -0.05 -0.02 -0.10 0.01 -0.01 8 1 -0.07 0.04 0.04 0.13 -0.09 -0.19 -0.07 0.05 -0.04 9 1 -0.11 0.03 0.06 0.09 -0.02 -0.01 -0.16 0.03 -0.01 10 1 -0.09 -0.01 0.05 0.31 -0.09 0.03 -0.08 0.00 -0.00 11 1 -0.06 0.02 0.03 -0.12 0.07 0.07 -0.11 -0.03 0.02 12 1 -0.09 -0.03 0.06 0.06 0.08 0.25 -0.11 -0.07 0.06 13 1 0.00 -0.08 0.01 0.24 -0.03 0.06 0.06 -0.05 0.02 14 1 0.00 -0.06 0.04 0.24 0.06 0.23 0.06 -0.00 0.08 15 1 -0.01 -0.07 0.01 0.19 0.02 0.14 0.02 -0.02 0.07 16 1 -0.01 -0.03 0.01 0.01 0.02 0.12 0.00 0.01 0.02 17 8 0.04 0.05 -0.04 -0.11 -0.00 -0.15 0.05 0.08 -0.12 18 6 0.01 0.13 0.03 -0.09 0.00 -0.09 0.07 0.07 -0.07 19 1 -0.07 0.35 -0.10 -0.08 0.04 -0.10 0.15 0.01 -0.00 20 6 0.10 -0.11 -0.05 -0.12 -0.06 -0.06 -0.01 0.13 0.03 21 1 0.18 -0.34 0.09 -0.14 -0.13 -0.04 -0.04 0.35 -0.09 22 6 0.05 0.02 0.03 -0.12 -0.01 0.02 0.14 -0.12 0.00 23 1 0.03 0.09 0.34 -0.13 0.01 0.11 0.29 -0.15 -0.28 24 1 -0.04 0.27 -0.13 -0.09 0.08 -0.01 0.21 -0.40 0.17 25 1 0.13 -0.18 -0.04 -0.13 -0.06 0.04 0.04 -0.03 0.11 26 1 0.14 -0.17 -0.34 -0.11 -0.08 -0.13 -0.17 0.14 0.24 27 1 0.00 0.19 0.29 -0.07 0.02 -0.05 0.09 0.06 -0.15 28 17 -0.00 0.01 -0.04 -0.01 0.01 -0.09 -0.02 -0.00 -0.02 7 8 9 A A A Frequencies -- 114.1793 143.4750 172.1989 Red. masses -- 1.9771 4.1725 2.4019 Frc consts -- 0.0152 0.0506 0.0420 IR Inten -- 5.2880 1.3407 6.9598 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 -0.01 -0.04 -0.07 -0.04 -0.06 0.05 0.02 2 6 0.04 0.01 -0.00 -0.02 -0.03 -0.03 -0.04 -0.03 0.02 3 6 0.01 0.01 0.04 -0.02 -0.02 -0.04 -0.05 -0.04 0.06 4 1 -0.02 -0.01 0.04 -0.04 0.01 -0.05 -0.06 -0.11 0.06 5 1 0.02 0.02 0.07 -0.01 -0.04 -0.06 -0.08 -0.01 0.12 6 6 0.08 -0.04 -0.06 0.03 -0.05 -0.02 0.04 -0.09 -0.02 7 6 -0.10 0.11 0.11 0.05 -0.10 -0.00 0.05 -0.17 0.06 8 1 -0.11 0.15 0.52 0.01 -0.14 0.02 -0.11 -0.34 0.47 9 1 0.08 -0.04 -0.02 0.09 -0.11 -0.01 0.40 -0.41 -0.12 10 1 -0.41 0.34 -0.05 0.04 -0.08 -0.01 -0.13 0.16 -0.11 11 1 0.31 -0.16 0.01 0.03 -0.06 -0.02 0.11 -0.17 0.02 12 1 0.04 -0.11 -0.33 0.05 -0.02 -0.04 0.09 -0.03 -0.14 13 1 0.13 0.02 -0.05 -0.07 -0.03 -0.01 -0.07 0.07 0.01 14 1 0.14 0.11 0.00 -0.09 -0.13 -0.05 -0.07 0.06 -0.03 15 1 0.04 0.08 0.03 0.00 -0.09 -0.06 -0.08 0.07 0.07 16 1 0.02 0.00 0.04 -0.01 -0.07 -0.02 -0.05 0.01 0.03 17 8 -0.04 0.02 0.00 -0.10 0.06 0.02 0.02 -0.01 -0.00 18 6 -0.03 0.01 0.00 -0.17 0.21 0.09 0.03 -0.03 -0.01 19 1 -0.04 0.02 -0.00 -0.21 0.41 -0.01 0.04 -0.05 0.00 20 6 -0.03 -0.00 -0.00 -0.13 0.08 0.04 0.03 -0.00 -0.00 21 1 -0.02 0.00 0.00 -0.02 0.14 0.06 0.01 -0.00 -0.01 22 6 -0.03 -0.01 -0.01 -0.04 -0.12 -0.05 0.02 0.02 0.00 23 1 -0.02 -0.01 -0.00 0.11 -0.09 -0.09 -0.00 0.01 -0.02 24 1 -0.04 -0.02 -0.01 -0.15 -0.23 -0.04 0.05 0.01 0.02 25 1 -0.02 -0.03 -0.01 -0.01 -0.20 -0.08 0.00 0.05 0.02 26 1 -0.04 -0.00 -0.01 -0.27 0.04 0.03 0.04 0.00 0.01 27 1 -0.03 0.02 0.01 -0.27 0.23 0.30 0.04 -0.03 -0.04 28 17 0.01 -0.07 -0.03 0.19 0.02 0.01 -0.02 0.13 -0.05 10 11 12 A A A Frequencies -- 214.7485 222.5076 228.6895 Red. masses -- 2.5740 1.8006 1.7928 Frc consts -- 0.0699 0.0525 0.0552 IR Inten -- 20.9553 2.0963 11.8548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.16 0.02 -0.12 0.08 0.03 -0.06 0.02 0.02 2 6 -0.00 0.06 0.03 -0.02 0.02 0.05 -0.02 0.00 0.03 3 6 0.10 -0.08 0.01 0.01 -0.03 0.03 -0.03 0.01 0.02 4 1 0.18 -0.15 0.03 0.07 -0.10 0.04 -0.01 -0.02 0.03 5 1 0.19 -0.09 0.06 -0.00 0.00 0.08 -0.07 0.04 0.04 6 6 -0.00 0.06 0.04 -0.02 0.00 0.03 -0.01 -0.02 0.01 7 6 0.03 0.02 0.04 -0.01 0.00 0.00 -0.01 -0.00 -0.01 8 1 0.02 -0.01 -0.01 -0.00 -0.00 -0.04 0.00 0.01 -0.05 9 1 0.04 0.03 0.05 -0.03 0.01 -0.00 -0.05 0.01 -0.01 10 1 0.07 0.00 0.05 0.03 -0.00 0.01 0.01 -0.02 -0.00 11 1 -0.04 0.09 0.03 -0.05 -0.00 0.03 -0.02 -0.04 0.01 12 1 0.00 0.07 0.10 -0.02 0.00 0.05 -0.01 -0.02 0.00 13 1 -0.19 0.27 0.07 -0.20 0.21 0.08 -0.11 0.09 0.05 14 1 -0.19 0.12 -0.14 -0.21 0.01 -0.10 -0.12 -0.03 -0.04 15 1 -0.10 0.19 0.09 -0.06 0.09 0.08 -0.03 0.01 0.03 16 1 0.02 -0.18 -0.05 0.06 -0.03 -0.06 0.04 0.03 -0.03 17 8 0.06 -0.14 -0.04 -0.02 0.06 0.03 -0.06 0.12 0.05 18 6 -0.03 0.07 0.07 0.03 -0.05 -0.05 0.01 -0.02 -0.04 19 1 -0.02 0.32 -0.03 0.05 -0.25 0.04 -0.08 -0.11 -0.04 20 6 0.01 0.01 0.03 -0.02 0.04 -0.01 0.04 -0.09 -0.06 21 1 0.07 0.00 0.07 -0.06 0.09 -0.05 0.00 -0.19 -0.03 22 6 -0.00 -0.01 -0.04 0.02 0.00 0.02 -0.00 0.03 0.03 23 1 -0.06 -0.09 -0.31 0.16 0.13 0.42 -0.19 -0.11 -0.36 24 1 0.11 -0.20 0.11 -0.23 0.23 -0.21 0.38 -0.14 0.30 25 1 -0.07 0.23 0.03 0.17 -0.40 -0.12 -0.23 0.47 0.26 26 1 -0.00 -0.00 -0.01 -0.03 0.05 0.07 0.09 -0.10 -0.14 27 1 -0.16 0.09 0.30 0.09 -0.09 -0.25 0.12 -0.00 -0.07 28 17 -0.02 -0.05 -0.07 0.06 -0.05 -0.05 0.06 -0.03 -0.02 13 14 15 A A A Frequencies -- 244.7064 282.8313 290.3699 Red. masses -- 1.2993 2.2779 2.1702 Frc consts -- 0.0458 0.1074 0.1078 IR Inten -- 0.8555 33.6579 17.5320 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.02 0.03 0.03 -0.02 -0.10 -0.10 0.08 2 6 -0.01 0.03 0.01 -0.01 0.00 -0.02 0.01 -0.02 0.07 3 6 0.03 0.01 -0.04 -0.00 -0.02 -0.03 -0.00 0.07 0.02 4 1 0.07 0.05 -0.04 0.03 -0.04 -0.02 0.02 0.08 0.02 5 1 0.05 -0.01 -0.08 -0.00 -0.02 -0.02 -0.09 0.07 -0.01 6 6 -0.06 0.07 0.04 -0.08 0.04 0.02 0.11 -0.08 -0.00 7 6 0.01 0.03 -0.05 -0.02 -0.04 0.01 0.03 0.09 -0.08 8 1 -0.14 -0.14 0.30 -0.11 -0.15 0.11 0.14 0.24 -0.09 9 1 0.29 -0.26 -0.33 0.12 -0.13 -0.05 -0.14 0.10 -0.13 10 1 -0.04 0.43 -0.23 -0.03 0.06 -0.03 0.02 0.11 -0.08 11 1 -0.17 0.11 0.01 -0.18 0.14 -0.02 0.21 -0.25 0.06 12 1 -0.06 0.08 0.16 -0.09 0.04 0.17 0.10 -0.10 -0.21 13 1 -0.07 0.16 -0.00 0.15 -0.19 -0.05 -0.24 0.14 0.16 14 1 -0.15 -0.28 0.07 0.21 0.27 -0.02 -0.30 -0.35 0.05 15 1 0.29 -0.14 -0.02 -0.22 0.10 0.00 0.16 -0.18 0.02 16 1 0.02 -0.03 -0.04 0.05 -0.02 -0.09 -0.02 0.11 0.01 17 8 0.00 -0.00 0.00 -0.06 0.09 -0.10 -0.01 0.01 -0.09 18 6 -0.00 0.01 -0.01 0.09 -0.03 0.09 0.05 -0.01 0.06 19 1 -0.01 0.01 -0.02 0.18 -0.08 0.16 0.12 0.04 0.08 20 6 -0.00 0.00 -0.01 0.05 -0.05 0.15 0.02 -0.02 0.10 21 1 -0.01 -0.00 -0.01 0.09 -0.01 0.15 0.06 0.00 0.10 22 6 0.01 -0.00 0.01 -0.09 0.01 -0.10 -0.05 -0.00 -0.06 23 1 0.02 -0.00 0.01 -0.25 -0.04 -0.14 -0.13 -0.03 -0.08 24 1 0.03 -0.00 0.02 -0.25 -0.02 -0.16 -0.16 -0.03 -0.09 25 1 -0.01 -0.01 0.03 0.07 0.15 -0.28 0.05 0.07 -0.17 26 1 -0.01 -0.00 -0.02 0.12 -0.03 0.17 0.06 -0.01 0.10 27 1 -0.02 0.00 -0.00 0.23 -0.01 0.05 0.10 0.02 0.09 28 17 -0.00 -0.03 0.02 0.03 -0.02 0.01 -0.02 0.02 -0.02 16 17 18 A A A Frequencies -- 317.6169 410.1686 455.5814 Red. masses -- 1.3411 2.1154 2.2666 Frc consts -- 0.0797 0.2097 0.2772 IR Inten -- 1.6800 1.2067 16.0278 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.06 -0.07 -0.11 -0.10 -0.01 -0.07 0.09 2 6 -0.01 0.02 -0.06 0.02 0.04 -0.09 -0.06 0.20 0.06 3 6 -0.03 -0.02 0.03 -0.04 -0.09 0.15 0.14 -0.02 0.01 4 1 -0.07 -0.13 0.03 -0.22 -0.44 0.18 0.29 -0.07 0.03 5 1 -0.03 0.03 0.13 0.03 0.06 0.51 0.28 -0.04 0.04 6 6 -0.01 0.02 -0.04 0.05 0.10 -0.03 -0.03 0.05 -0.14 7 6 -0.02 -0.05 0.08 0.08 0.09 0.01 -0.05 -0.08 -0.02 8 1 -0.01 -0.06 -0.04 0.05 0.06 0.07 -0.13 -0.19 -0.05 9 1 -0.02 0.07 0.24 0.14 0.05 -0.02 0.09 0.01 0.16 10 1 -0.01 -0.23 0.15 0.05 0.13 -0.01 -0.10 -0.26 0.04 11 1 0.02 0.07 -0.05 0.02 0.19 -0.06 0.11 -0.20 -0.05 12 1 0.00 0.04 -0.02 0.05 0.12 0.04 0.01 0.10 -0.40 13 1 -0.09 0.47 -0.14 -0.08 -0.27 0.06 0.03 -0.25 0.17 14 1 -0.22 -0.35 -0.02 -0.03 -0.06 -0.09 0.03 -0.09 0.31 15 1 0.58 -0.05 0.00 -0.23 -0.15 -0.28 -0.03 -0.19 -0.19 16 1 -0.02 0.02 -0.01 -0.02 -0.02 0.07 0.09 -0.15 -0.12 17 8 -0.01 0.02 -0.03 -0.01 0.01 -0.00 -0.00 0.03 0.02 18 6 0.02 -0.00 0.01 0.00 -0.00 -0.00 0.02 0.01 -0.01 19 1 0.04 -0.01 0.02 0.00 -0.02 0.01 -0.00 -0.03 0.01 20 6 0.01 -0.01 0.03 0.00 -0.00 0.00 -0.01 -0.01 0.00 21 1 0.01 -0.00 0.02 0.00 0.00 -0.00 -0.01 -0.01 -0.00 22 6 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.00 23 1 -0.04 -0.01 -0.02 -0.00 0.00 0.00 -0.03 -0.01 -0.00 24 1 -0.04 -0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.01 -0.00 25 1 0.01 0.02 -0.04 0.00 0.00 -0.00 -0.01 0.00 -0.01 26 1 0.02 -0.01 0.03 0.00 -0.00 0.00 -0.01 -0.01 -0.00 27 1 0.05 0.00 -0.00 0.02 -0.00 -0.02 0.03 0.00 -0.03 28 17 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 19 20 21 A A A Frequencies -- 474.5000 508.7621 589.7921 Red. masses -- 4.5439 2.4001 1.1779 Frc consts -- 0.6028 0.3660 0.2414 IR Inten -- 84.5082 9.0642 0.0345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.06 -0.01 -0.02 -0.01 0.00 -0.01 2 6 0.01 -0.03 -0.01 0.22 -0.04 -0.02 -0.04 0.01 -0.01 3 6 0.03 -0.01 -0.01 0.07 0.16 0.12 -0.02 -0.09 0.04 4 1 0.02 -0.06 -0.00 -0.22 0.39 0.07 -0.31 0.46 -0.04 5 1 -0.08 0.04 0.05 0.08 0.08 -0.03 0.41 -0.38 -0.32 6 6 0.00 -0.01 0.02 -0.06 0.02 -0.08 0.01 0.02 0.00 7 6 0.00 0.01 0.00 -0.09 -0.08 -0.01 0.03 0.02 0.01 8 1 0.01 0.02 0.01 -0.17 -0.18 0.05 0.03 0.01 -0.02 9 1 -0.01 -0.00 -0.02 0.08 -0.04 0.10 0.02 0.01 -0.01 10 1 0.01 0.03 -0.01 -0.18 -0.17 0.00 0.08 0.03 0.01 11 1 -0.02 0.03 0.00 -0.17 0.11 -0.13 0.08 -0.03 0.03 12 1 -0.00 -0.01 0.06 -0.13 -0.07 0.11 0.02 0.03 -0.09 13 1 -0.01 0.03 -0.02 -0.22 0.02 0.28 -0.01 0.04 -0.04 14 1 -0.01 0.01 -0.05 -0.16 -0.07 -0.28 -0.02 -0.01 -0.01 15 1 -0.00 0.03 0.03 -0.17 -0.03 -0.10 0.02 0.01 0.00 16 1 0.03 0.14 0.01 0.08 0.16 0.35 -0.06 -0.22 0.40 17 8 0.31 0.09 0.13 0.01 -0.03 -0.02 0.00 0.03 -0.01 18 6 0.13 0.10 -0.12 -0.01 -0.00 0.00 0.01 0.01 -0.01 19 1 0.14 0.10 -0.13 0.01 0.04 -0.01 0.01 -0.06 0.02 20 6 -0.16 -0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 21 1 -0.30 -0.12 -0.05 -0.00 0.00 0.00 -0.00 -0.01 0.00 22 6 -0.26 -0.12 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 23 1 -0.37 -0.16 -0.04 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 24 1 -0.37 -0.14 -0.04 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 25 1 -0.16 -0.02 -0.11 0.00 -0.00 -0.00 0.00 0.01 -0.01 26 1 -0.30 -0.13 -0.07 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 27 1 0.13 0.11 -0.14 -0.02 0.01 0.02 0.06 0.01 -0.07 28 17 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 22 23 24 A A A Frequencies -- 756.1814 758.2247 776.2509 Red. masses -- 2.8703 1.0930 1.2280 Frc consts -- 0.9670 0.3702 0.4360 IR Inten -- 96.0810 3.7836 22.7736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.22 0.00 -0.00 -0.02 -0.02 0.02 0.05 2 6 0.05 -0.14 0.01 -0.00 0.01 -0.00 -0.03 0.03 -0.01 3 6 -0.14 -0.07 -0.06 0.01 0.00 0.01 -0.00 -0.02 -0.01 4 1 -0.13 -0.02 -0.07 0.00 0.01 0.00 -0.01 0.03 -0.01 5 1 -0.33 -0.08 -0.18 0.03 -0.00 0.01 0.09 -0.05 -0.04 6 6 -0.02 0.16 -0.18 -0.00 -0.01 0.02 0.07 -0.07 -0.06 7 6 0.07 0.08 -0.01 -0.01 -0.01 0.00 0.02 -0.02 -0.01 8 1 -0.09 -0.13 0.05 0.00 0.00 -0.01 0.20 0.26 0.25 9 1 0.41 0.19 0.26 -0.03 -0.02 -0.02 -0.10 0.10 0.09 10 1 -0.03 -0.14 0.06 0.02 0.01 -0.00 -0.41 -0.07 -0.08 11 1 0.03 0.15 -0.17 0.01 -0.02 0.02 -0.42 0.20 -0.22 12 1 -0.06 0.10 -0.17 -0.00 -0.01 -0.01 0.15 0.07 0.49 13 1 -0.02 0.04 0.22 0.00 -0.00 -0.02 0.02 -0.05 0.05 14 1 0.00 0.04 0.10 0.00 -0.00 -0.01 -0.01 -0.03 0.20 15 1 -0.03 0.06 0.36 0.00 -0.00 -0.03 0.04 -0.04 -0.06 16 1 -0.01 -0.02 -0.08 0.00 0.00 0.01 -0.04 -0.04 0.03 17 8 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 18 6 0.02 0.00 -0.01 0.01 -0.03 -0.01 -0.00 0.00 -0.00 19 1 -0.03 0.05 -0.05 -0.19 0.19 -0.19 -0.01 -0.00 -0.00 20 6 0.01 -0.01 -0.00 0.03 -0.06 -0.03 0.00 -0.00 -0.00 21 1 -0.03 0.08 -0.06 -0.10 0.43 -0.32 -0.00 0.02 -0.01 22 6 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.00 -0.00 23 1 -0.05 -0.01 0.03 -0.24 -0.03 0.17 -0.02 -0.00 0.01 24 1 0.02 0.05 -0.01 0.14 0.25 -0.08 0.01 0.01 -0.00 25 1 -0.01 0.02 0.01 -0.04 0.09 0.04 -0.00 0.01 0.00 26 1 -0.02 0.01 0.10 -0.12 0.04 0.53 -0.01 -0.00 0.02 27 1 0.00 0.01 0.07 0.06 0.07 0.31 0.01 0.00 -0.00 28 17 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 26 27 A A A Frequencies -- 875.5102 893.2929 899.4121 Red. masses -- 1.8219 2.4740 1.1421 Frc consts -- 0.8228 1.1632 0.5444 IR Inten -- 12.4318 1294.3982 28.9019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.07 -0.02 0.00 0.00 0.00 -0.00 2 6 -0.01 -0.01 -0.00 -0.05 -0.11 -0.03 0.00 0.01 0.00 3 6 0.02 -0.01 0.00 0.28 -0.09 -0.01 -0.02 0.00 0.00 4 1 -0.02 0.02 -0.00 -0.16 0.09 -0.06 -0.00 0.02 0.00 5 1 -0.03 0.01 0.00 -0.37 0.15 0.10 0.03 -0.02 -0.02 6 6 -0.00 0.00 -0.00 -0.03 0.02 -0.03 0.00 -0.00 0.00 7 6 0.00 0.00 0.00 0.03 0.01 0.01 0.00 -0.00 0.00 8 1 0.01 0.01 0.00 0.05 0.04 0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.02 0.04 0.03 -0.00 -0.00 -0.00 10 1 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.00 -0.00 0.01 0.04 -0.03 -0.01 -0.00 0.00 12 1 0.01 0.01 -0.00 0.06 0.11 -0.04 -0.00 -0.00 0.00 13 1 0.00 0.01 -0.03 0.08 0.02 -0.34 -0.00 -0.00 0.02 14 1 0.00 0.01 0.01 0.06 0.07 0.20 -0.00 -0.01 -0.01 15 1 0.01 0.00 0.02 0.13 0.04 0.24 -0.01 -0.00 -0.02 16 1 0.02 0.05 0.03 0.10 0.48 0.35 0.01 -0.03 -0.02 17 8 0.01 0.02 -0.03 -0.01 0.08 -0.00 -0.01 0.02 0.01 18 6 0.08 -0.04 0.16 -0.10 -0.05 0.01 0.04 -0.06 -0.04 19 1 0.13 0.00 0.15 -0.07 0.00 -0.03 -0.19 0.21 -0.25 20 6 -0.04 0.04 -0.13 -0.00 -0.01 0.02 0.00 0.00 0.00 21 1 0.14 0.10 -0.08 -0.03 -0.03 0.03 -0.36 -0.14 -0.09 22 6 -0.11 -0.02 -0.06 0.02 0.02 0.01 -0.02 0.05 0.03 23 1 0.26 0.11 0.11 0.04 0.01 -0.04 0.35 0.09 -0.20 24 1 0.26 0.02 0.10 -0.04 -0.03 0.00 -0.26 -0.32 0.10 25 1 -0.51 -0.41 0.37 0.08 0.03 -0.05 0.09 -0.16 -0.09 26 1 0.18 0.12 -0.06 0.04 0.00 0.02 0.37 0.12 0.08 27 1 0.16 -0.01 0.17 0.00 0.02 0.02 0.07 0.04 0.35 28 17 -0.00 0.00 -0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 28 29 30 A A A Frequencies -- 942.9966 1009.6955 1025.8594 Red. masses -- 1.6629 1.4477 1.2203 Frc consts -- 0.8712 0.8696 0.7566 IR Inten -- 60.8432 61.3585 1.7768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.12 0.06 -0.06 0.04 -0.04 -0.07 0.02 2 6 0.07 0.02 -0.12 -0.01 0.01 -0.02 -0.00 -0.00 -0.02 3 6 -0.01 -0.01 -0.07 0.00 -0.02 -0.02 -0.00 0.08 -0.04 4 1 -0.45 -0.16 -0.10 -0.07 -0.05 -0.02 -0.12 -0.24 -0.02 5 1 0.11 0.08 0.17 0.01 -0.00 0.03 0.56 0.07 0.25 6 6 0.06 -0.00 0.04 0.05 0.10 0.02 0.02 -0.01 0.02 7 6 -0.08 -0.04 0.02 -0.05 -0.11 -0.02 -0.01 0.02 -0.04 8 1 -0.09 -0.08 -0.18 0.15 0.19 0.02 -0.09 -0.09 0.04 9 1 -0.19 -0.19 -0.22 -0.40 -0.12 -0.16 0.16 0.09 0.13 10 1 0.20 0.12 0.00 -0.17 0.07 -0.11 -0.11 -0.13 0.00 11 1 0.23 0.22 0.01 0.13 0.09 0.04 -0.08 -0.12 0.04 12 1 -0.03 -0.11 0.04 0.29 0.41 -0.10 -0.05 -0.09 0.03 13 1 0.05 -0.12 0.11 -0.11 0.16 0.17 0.05 0.11 -0.32 14 1 -0.01 -0.02 0.48 0.01 0.03 -0.40 0.08 0.11 -0.05 15 1 0.13 -0.08 -0.12 -0.17 0.11 0.31 0.04 0.12 0.46 16 1 0.05 -0.02 0.12 -0.04 0.03 0.00 -0.11 -0.07 0.06 17 8 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 18 6 0.01 0.01 -0.00 -0.02 -0.01 0.01 -0.01 -0.00 -0.00 19 1 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 21 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 22 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 23 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 24 1 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.01 25 1 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 26 1 0.01 0.00 0.00 0.00 -0.00 0.01 0.03 0.01 0.01 27 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 28 17 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1029.8287 1052.5358 1074.8311 Red. masses -- 2.7935 1.8270 1.5256 Frc consts -- 1.7455 1.1925 1.0384 IR Inten -- 3.8074 1402.2200 51.7969 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.06 -0.02 -0.04 -0.09 -0.02 -0.03 2 6 -0.00 0.00 0.01 0.02 0.03 0.05 0.01 -0.07 0.02 3 6 0.01 -0.01 0.01 0.01 0.01 0.01 -0.04 0.03 0.09 4 1 -0.01 0.04 -0.00 -0.39 0.15 -0.03 0.54 0.10 0.13 5 1 -0.11 0.01 -0.02 -0.32 0.12 0.04 0.06 -0.13 -0.18 6 6 -0.00 0.01 -0.00 -0.01 0.05 0.03 0.09 0.07 -0.04 7 6 0.00 -0.01 0.00 0.01 -0.03 -0.03 -0.07 -0.03 -0.00 8 1 0.02 0.02 0.00 0.08 0.08 0.09 -0.09 -0.07 -0.12 9 1 -0.04 -0.01 -0.02 -0.06 0.05 0.05 -0.09 -0.11 -0.11 10 1 -0.01 0.02 -0.01 -0.19 -0.06 -0.06 0.06 0.05 -0.01 11 1 0.01 0.00 0.00 -0.04 -0.18 0.09 0.20 0.36 -0.10 12 1 0.02 0.04 -0.01 0.09 0.16 -0.08 0.09 0.07 0.08 13 1 0.00 -0.01 0.00 0.10 -0.02 -0.35 0.13 -0.06 -0.42 14 1 -0.00 -0.00 0.01 0.06 0.07 0.14 0.05 0.07 0.25 15 1 0.00 -0.01 -0.03 0.11 0.01 0.08 0.15 -0.00 0.11 16 1 0.05 -0.01 0.00 0.45 -0.20 -0.03 -0.09 -0.01 -0.10 17 8 -0.03 -0.02 0.00 -0.09 -0.10 0.03 -0.01 -0.01 0.01 18 6 -0.05 0.02 -0.10 0.17 0.09 -0.02 0.01 0.01 -0.00 19 1 -0.14 -0.00 -0.13 0.05 0.03 0.01 0.02 0.01 0.00 20 6 0.27 0.13 -0.02 -0.01 0.01 -0.03 -0.00 0.00 -0.00 21 1 0.46 0.19 0.03 -0.11 -0.02 -0.06 -0.01 -0.00 -0.01 22 6 -0.17 -0.13 0.11 0.01 -0.00 0.01 -0.00 -0.00 0.00 23 1 -0.29 -0.16 0.10 -0.06 -0.03 -0.02 -0.00 -0.00 -0.00 24 1 -0.27 -0.17 0.08 -0.06 -0.01 -0.02 -0.00 -0.00 -0.00 25 1 -0.14 -0.09 0.07 0.04 0.04 -0.04 0.00 0.00 -0.00 26 1 0.44 0.19 0.02 -0.12 -0.03 -0.08 -0.01 -0.00 -0.01 27 1 -0.15 -0.01 -0.13 0.03 0.01 0.03 0.01 0.00 0.00 28 17 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 1096.0367 1116.4287 1131.3211 Red. masses -- 2.1369 1.9097 1.8023 Frc consts -- 1.5124 1.4024 1.3591 IR Inten -- 59.0880 130.2370 54.7593 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 -0.05 0.03 -0.02 -0.03 0.07 -0.02 2 6 -0.00 0.02 0.05 0.06 -0.03 0.01 0.08 -0.07 -0.01 3 6 -0.01 -0.08 -0.02 -0.04 0.03 0.00 -0.04 0.01 -0.01 4 1 -0.14 0.04 -0.04 -0.01 -0.05 0.01 0.16 -0.16 0.01 5 1 -0.27 -0.03 -0.07 0.06 -0.02 -0.02 0.19 -0.08 -0.04 6 6 0.17 0.06 0.14 -0.07 0.04 0.02 -0.07 0.07 0.07 7 6 -0.11 0.02 -0.15 0.04 -0.04 -0.01 0.04 -0.04 -0.05 8 1 -0.38 -0.33 0.02 0.19 0.17 0.12 0.17 0.16 0.18 9 1 0.32 0.16 0.21 -0.12 0.03 0.03 -0.06 0.10 0.10 10 1 -0.32 -0.38 -0.03 -0.15 0.00 -0.06 -0.28 -0.09 -0.09 11 1 0.07 -0.05 0.15 -0.00 -0.21 0.10 0.06 -0.27 0.18 12 1 0.12 -0.01 0.14 0.02 0.15 -0.18 0.05 0.20 -0.23 13 1 -0.01 -0.03 0.06 0.08 -0.09 -0.14 0.06 -0.14 0.00 14 1 -0.02 -0.04 -0.02 0.01 0.01 0.21 -0.03 -0.03 0.27 15 1 0.00 -0.03 -0.17 0.11 -0.05 -0.10 0.13 -0.08 -0.26 16 1 0.00 0.03 0.02 0.04 -0.07 -0.04 -0.18 0.09 0.04 17 8 0.03 0.02 -0.01 0.04 0.00 0.01 0.03 0.04 -0.03 18 6 -0.05 -0.02 -0.01 -0.07 0.02 -0.12 -0.03 -0.05 0.10 19 1 -0.03 -0.01 -0.02 -0.03 0.04 -0.10 -0.02 -0.05 0.07 20 6 -0.00 -0.01 0.03 -0.01 -0.07 0.15 0.00 0.04 -0.09 21 1 0.05 0.00 0.04 0.21 0.01 0.21 -0.11 -0.00 -0.12 22 6 -0.00 0.01 -0.02 -0.02 0.03 -0.10 0.02 -0.02 0.06 23 1 0.05 0.03 0.01 0.27 0.14 0.08 -0.16 -0.09 -0.05 24 1 0.06 0.01 0.01 0.32 0.08 0.04 -0.19 -0.04 -0.02 25 1 -0.04 -0.03 0.03 -0.27 -0.21 0.19 0.18 0.13 -0.12 26 1 0.06 0.01 0.05 0.22 0.00 0.20 -0.11 0.01 -0.10 27 1 -0.03 -0.01 -0.02 -0.06 0.02 -0.09 0.00 -0.03 0.06 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 -- 1197.1503 1224.6273 1282.3691 Red. masses -- 1.7204 2.0763 1.2349 Frc consts -- 1.4527 1.8346 1.1965 IR Inten -- 2.2406 376.8919 0.6849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.04 -0.04 -0.01 0.00 0.00 -0.01 2 6 -0.00 -0.00 0.01 0.07 0.11 0.08 -0.00 -0.01 0.02 3 6 0.00 0.01 -0.01 -0.06 -0.00 0.01 0.00 0.01 -0.01 4 1 0.02 -0.02 -0.00 -0.29 0.07 -0.03 -0.01 -0.04 -0.01 5 1 -0.06 0.03 0.01 -0.25 0.01 -0.07 -0.01 0.02 0.02 6 6 -0.00 0.00 -0.00 0.02 0.01 -0.05 0.00 0.00 -0.01 7 6 -0.00 -0.00 0.00 -0.00 -0.02 0.05 -0.01 0.00 0.01 8 1 0.00 0.00 -0.00 0.04 0.03 -0.07 -0.01 -0.00 -0.02 9 1 -0.01 -0.00 -0.00 -0.10 -0.08 -0.08 0.00 -0.01 -0.01 10 1 0.01 0.01 0.00 0.09 0.10 0.01 0.02 0.01 0.01 11 1 0.00 0.00 -0.00 -0.14 -0.10 -0.05 -0.02 -0.01 -0.01 12 1 0.00 0.00 0.00 -0.09 -0.12 0.07 0.03 0.04 0.01 13 1 0.00 -0.00 -0.00 0.09 0.01 -0.34 0.01 -0.01 -0.01 14 1 -0.00 -0.00 -0.00 0.06 0.09 -0.03 -0.01 -0.01 -0.01 15 1 -0.00 -0.00 -0.01 0.07 0.00 0.13 0.00 -0.01 -0.03 16 1 -0.02 -0.05 0.05 0.29 -0.32 -0.22 -0.02 -0.03 0.05 17 8 0.02 -0.05 -0.02 0.13 0.07 -0.07 0.01 -0.03 -0.01 18 6 -0.07 0.15 0.06 -0.10 -0.09 0.08 -0.02 0.04 0.02 19 1 -0.18 -0.41 0.25 -0.27 -0.17 0.03 -0.32 -0.22 0.01 20 6 0.06 -0.13 -0.05 -0.01 0.00 -0.02 -0.04 0.06 0.03 21 1 -0.10 0.18 -0.26 -0.00 -0.01 -0.01 -0.41 -0.24 0.02 22 6 -0.04 0.07 0.03 0.01 -0.00 0.02 0.04 -0.08 -0.04 23 1 0.23 0.09 -0.16 -0.04 -0.02 -0.01 -0.21 -0.09 0.16 24 1 -0.16 -0.21 0.11 -0.04 -0.00 -0.01 0.16 0.20 -0.12 25 1 0.06 -0.14 -0.06 0.06 0.04 -0.03 -0.05 0.14 0.05 26 1 0.04 -0.02 0.34 0.01 0.01 0.01 0.47 0.18 -0.04 27 1 0.29 0.13 -0.37 -0.35 -0.16 0.05 0.36 0.14 -0.04 28 17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 41 42 A A A Frequencies -- 1293.4473 1323.7555 1326.0214 Red. masses -- 1.5033 1.4064 1.1431 Frc consts -- 1.4818 1.4521 1.1843 IR Inten -- 21.5907 21.7293 0.9858 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.03 0.02 0.02 -0.01 -0.01 -0.01 0.01 2 6 -0.00 -0.08 0.14 -0.07 -0.06 0.12 0.04 0.04 -0.06 3 6 -0.00 0.03 -0.06 0.02 0.03 -0.04 -0.01 -0.02 0.01 4 1 -0.19 -0.19 -0.05 -0.15 -0.03 -0.04 0.12 -0.01 0.02 5 1 0.21 0.04 0.10 0.13 0.10 0.18 -0.09 -0.05 -0.10 6 6 0.02 -0.02 -0.07 -0.00 0.04 -0.02 0.00 -0.01 0.01 7 6 -0.06 0.04 0.05 0.02 -0.04 -0.03 -0.01 0.02 0.01 8 1 -0.14 -0.09 -0.17 0.12 0.10 0.08 -0.05 -0.04 -0.04 9 1 0.08 -0.08 -0.07 -0.03 0.04 0.06 0.00 -0.02 -0.03 10 1 0.25 0.09 0.10 -0.10 0.00 -0.07 0.04 0.00 0.03 11 1 -0.25 -0.16 -0.08 0.34 0.41 -0.05 -0.17 -0.21 0.03 12 1 0.44 0.52 0.06 -0.23 -0.25 0.00 0.08 0.08 0.00 13 1 0.06 -0.08 -0.04 0.05 -0.04 -0.04 -0.03 0.03 0.02 14 1 -0.06 -0.05 -0.05 -0.08 -0.07 -0.11 0.05 0.04 0.06 15 1 0.02 -0.06 -0.24 -0.05 -0.04 -0.19 0.02 0.02 0.10 16 1 0.01 0.01 0.11 0.07 -0.11 0.06 -0.03 0.05 0.03 17 8 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.02 -0.01 18 6 0.01 -0.01 -0.00 0.02 -0.02 0.00 0.01 -0.03 -0.02 19 1 0.01 0.03 -0.02 -0.36 -0.13 -0.11 -0.45 -0.15 -0.15 20 6 0.00 -0.00 0.00 0.03 0.03 0.03 -0.01 0.04 0.02 21 1 0.06 0.03 0.01 0.07 -0.00 0.06 0.31 0.06 0.15 22 6 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.02 0.01 23 1 0.03 0.01 -0.02 0.05 0.03 0.01 0.06 0.03 -0.02 24 1 -0.02 -0.03 0.02 0.00 -0.04 0.03 -0.04 -0.04 0.02 25 1 0.00 -0.02 -0.00 -0.05 -0.04 0.03 -0.01 -0.01 0.00 26 1 -0.09 -0.03 -0.01 -0.32 -0.11 -0.13 -0.35 -0.10 -0.17 27 1 -0.03 -0.01 0.02 0.12 0.03 0.08 0.49 0.16 0.15 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 -- 1334.0072 1360.5708 1405.6055 Red. masses -- 1.4353 1.4855 1.3165 Frc consts -- 1.5049 1.6202 1.5325 IR Inten -- 51.2996 473.2662 169.7711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.00 0.01 0.03 0.03 0.00 -0.09 2 6 0.01 0.01 0.07 -0.05 -0.03 -0.08 -0.05 -0.05 -0.00 3 6 0.00 -0.01 -0.02 0.01 0.04 0.04 -0.01 0.02 -0.02 4 1 -0.11 -0.06 -0.03 0.02 0.23 0.03 0.17 0.00 0.01 5 1 0.00 -0.00 0.00 0.06 0.08 0.13 0.06 0.06 0.11 6 6 0.01 0.03 -0.02 -0.07 -0.10 0.04 0.04 0.06 -0.02 7 6 0.00 -0.02 0.01 0.00 0.04 -0.04 0.02 0.00 0.02 8 1 0.06 0.05 -0.01 -0.07 -0.05 0.10 -0.04 -0.08 -0.09 9 1 -0.04 -0.01 -0.00 0.13 0.08 0.06 -0.12 -0.05 -0.09 10 1 -0.02 0.04 -0.03 0.01 -0.12 0.03 -0.10 0.01 -0.01 11 1 0.03 0.03 -0.02 0.22 0.33 -0.02 -0.12 -0.21 0.02 12 1 -0.14 -0.16 0.03 0.29 0.37 -0.11 -0.10 -0.12 0.06 13 1 0.02 0.00 -0.07 0.03 -0.05 0.04 -0.20 0.05 0.32 14 1 -0.01 -0.00 -0.05 -0.04 -0.03 -0.02 0.05 -0.11 0.41 15 1 0.00 -0.02 -0.05 -0.00 -0.00 0.01 -0.13 0.16 0.20 16 1 -0.08 -0.01 0.00 0.28 -0.19 -0.23 0.21 -0.00 0.26 17 8 -0.00 -0.01 0.02 0.03 0.01 -0.02 0.00 0.01 -0.02 18 6 -0.02 -0.00 -0.03 0.02 -0.00 0.02 0.06 0.01 0.02 19 1 0.20 0.10 0.02 -0.26 -0.13 -0.03 -0.28 -0.07 -0.08 20 6 -0.14 -0.03 -0.06 -0.07 -0.02 -0.02 -0.04 -0.02 -0.00 21 1 0.58 0.18 0.14 0.26 0.07 0.08 0.13 0.03 0.05 22 6 0.03 -0.00 0.06 0.02 0.00 0.02 0.02 0.01 0.00 23 1 -0.03 -0.05 -0.12 -0.03 -0.03 -0.05 -0.07 -0.02 -0.02 24 1 -0.11 0.05 -0.04 -0.06 0.02 -0.02 -0.07 -0.03 -0.02 25 1 0.18 0.12 -0.11 0.06 0.04 -0.03 -0.01 -0.03 0.04 26 1 0.40 0.15 0.10 0.19 0.07 0.06 0.13 0.04 0.06 27 1 0.35 0.12 0.07 -0.15 -0.06 0.01 -0.31 -0.12 -0.09 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 -- 1422.2360 1424.2367 1430.9371 Red. masses -- 1.3315 1.2488 1.2622 Frc consts -- 1.5869 1.4924 1.5227 IR Inten -- 12.3168 11.7629 51.9849 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.10 0.00 0.01 -0.00 -0.00 0.00 0.07 2 6 0.04 0.04 0.05 -0.02 -0.02 -0.01 -0.02 0.01 -0.04 3 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.02 -0.00 -0.01 4 1 -0.07 -0.09 -0.01 -0.01 0.07 0.00 0.23 -0.09 0.02 5 1 -0.04 -0.03 -0.06 0.03 0.03 0.06 -0.03 -0.01 -0.03 6 6 -0.04 -0.05 0.00 0.01 0.01 -0.01 0.03 0.03 0.01 7 6 -0.06 -0.03 -0.04 0.03 0.02 0.02 -0.07 -0.05 -0.02 8 1 0.16 0.28 0.15 -0.09 -0.15 -0.07 0.18 0.29 0.07 9 1 0.30 0.06 0.20 -0.15 -0.03 -0.11 0.28 0.04 0.20 10 1 0.30 0.06 0.01 -0.16 -0.05 -0.00 0.30 0.14 -0.01 11 1 0.18 0.21 -0.02 -0.03 -0.05 0.00 -0.13 -0.11 0.02 12 1 0.08 0.11 0.01 -0.01 -0.01 0.01 -0.06 -0.09 -0.03 13 1 -0.24 0.17 0.21 0.02 -0.05 0.03 0.10 0.02 -0.15 14 1 0.16 0.02 0.43 -0.04 -0.05 0.01 -0.03 0.07 -0.26 15 1 -0.10 0.14 0.23 -0.00 0.02 0.02 0.03 -0.12 -0.19 16 1 -0.04 -0.01 0.02 0.04 -0.05 -0.07 0.14 0.10 0.36 17 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 18 6 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.06 0.02 0.02 19 1 0.08 0.00 0.04 0.01 -0.05 0.04 -0.21 -0.02 -0.08 20 6 0.01 0.01 -0.00 0.02 0.01 -0.00 -0.02 -0.01 0.00 21 1 -0.04 -0.00 -0.02 -0.03 0.01 -0.03 0.07 0.01 0.02 22 6 -0.03 -0.02 0.01 -0.11 -0.07 0.04 -0.03 -0.02 0.01 23 1 0.14 0.02 -0.02 0.51 0.07 -0.11 0.14 0.01 -0.05 24 1 0.11 0.10 0.01 0.38 0.37 0.03 0.10 0.12 -0.00 25 1 0.07 0.08 -0.10 0.27 0.28 -0.35 0.08 0.08 -0.10 26 1 -0.03 -0.01 -0.03 -0.02 -0.01 -0.04 0.07 0.03 0.03 27 1 0.06 0.03 0.05 -0.01 0.00 0.07 -0.23 -0.09 -0.11 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 -- 1435.3109 1482.7619 1487.7226 Red. masses -- 1.3266 1.1044 1.1196 Frc consts -- 1.6103 1.4305 1.4600 IR Inten -- 14.5225 71.0735 159.9602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.01 0.01 0.01 0.00 0.02 2 6 0.05 0.07 0.05 0.01 0.01 -0.00 -0.01 0.01 -0.02 3 6 -0.04 -0.01 -0.05 0.02 -0.00 0.01 -0.04 -0.01 -0.02 4 1 0.16 -0.34 0.00 -0.10 -0.06 0.00 0.22 0.09 -0.00 5 1 -0.09 -0.08 -0.18 0.01 -0.06 -0.10 0.00 0.07 0.16 6 6 -0.05 -0.07 0.01 -0.05 -0.00 -0.05 -0.03 0.00 -0.03 7 6 0.06 0.04 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 8 1 -0.14 -0.23 0.02 -0.02 -0.04 -0.07 -0.00 -0.01 -0.06 9 1 -0.21 0.01 -0.12 0.01 0.05 0.05 0.03 0.03 0.05 10 1 -0.21 -0.13 0.01 -0.06 0.07 -0.04 -0.03 0.06 -0.03 11 1 0.14 0.32 -0.06 0.48 -0.28 0.14 0.30 -0.21 0.10 12 1 0.07 0.08 -0.10 0.03 0.09 0.57 0.02 0.07 0.38 13 1 -0.06 0.17 -0.09 -0.01 0.09 -0.06 0.04 0.01 -0.06 14 1 0.14 0.18 -0.06 0.02 0.03 -0.01 -0.05 -0.06 -0.02 15 1 0.05 -0.07 -0.08 -0.04 -0.03 -0.06 -0.08 0.01 -0.01 16 1 0.11 0.14 0.54 -0.19 0.10 -0.15 0.31 -0.05 0.27 17 8 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 18 6 0.02 0.01 0.00 0.04 0.01 0.03 -0.05 -0.00 -0.05 19 1 -0.05 0.04 -0.04 -0.19 0.15 -0.16 0.25 -0.24 0.21 20 6 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.01 21 1 0.02 0.00 0.01 0.04 -0.08 0.05 -0.05 0.14 -0.09 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 23 1 0.02 0.00 -0.01 0.03 -0.00 -0.04 -0.04 0.01 0.07 24 1 0.02 0.02 -0.00 0.01 0.05 -0.02 -0.00 -0.07 0.03 25 1 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 26 1 0.03 0.01 0.02 -0.01 0.02 0.10 0.04 -0.03 -0.17 27 1 -0.09 -0.04 -0.06 -0.06 -0.07 -0.28 0.04 0.10 0.39 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 -- 1500.7411 1506.9594 1510.8242 Red. masses -- 1.0578 1.1098 1.0835 Frc consts -- 1.4037 1.4850 1.4571 IR Inten -- 4.7890 17.1273 21.5915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.00 0.01 -0.01 0.02 0.02 -0.02 0.03 2 6 -0.01 -0.02 0.01 -0.02 -0.03 -0.01 -0.01 -0.03 -0.02 3 6 -0.01 -0.03 -0.02 0.04 0.03 0.03 0.00 0.02 0.02 4 1 0.06 0.29 -0.04 -0.16 -0.18 0.03 -0.02 -0.03 0.02 5 1 0.06 0.11 0.29 0.00 -0.09 -0.22 0.03 -0.02 -0.04 6 6 0.01 0.01 -0.01 0.01 0.00 0.01 0.02 0.00 0.01 7 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.02 -0.01 8 1 -0.01 -0.01 -0.02 -0.06 -0.09 -0.01 -0.10 -0.17 -0.01 9 1 -0.02 0.01 0.01 -0.09 0.11 0.12 -0.15 0.21 0.23 10 1 -0.00 0.03 -0.01 0.01 0.15 -0.06 0.03 0.28 -0.11 11 1 -0.01 -0.04 0.00 -0.07 -0.00 -0.01 -0.10 -0.01 -0.02 12 1 -0.01 -0.01 0.02 0.00 -0.02 -0.05 0.02 0.00 -0.07 13 1 -0.24 0.21 0.22 -0.07 0.28 -0.09 -0.07 0.36 -0.15 14 1 0.38 0.51 -0.06 0.08 0.05 0.10 0.07 0.01 0.16 15 1 0.38 -0.20 -0.21 -0.18 -0.06 -0.18 -0.30 -0.06 -0.23 16 1 -0.06 -0.03 -0.09 -0.10 0.02 -0.15 0.11 -0.02 -0.06 17 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.02 0.01 0.00 -0.02 0.00 -0.02 19 1 -0.01 -0.03 0.01 -0.07 -0.10 0.01 0.08 -0.09 0.08 20 6 -0.00 -0.00 0.00 -0.02 -0.03 0.04 0.02 0.02 -0.03 21 1 -0.00 0.02 -0.01 -0.02 0.40 -0.19 0.01 -0.28 0.13 22 6 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.01 0.02 23 1 -0.00 0.00 0.01 -0.04 0.06 0.25 0.03 -0.05 -0.24 24 1 0.00 -0.01 0.01 0.09 -0.21 0.14 -0.10 0.19 -0.14 25 1 0.00 0.00 -0.00 0.08 0.07 -0.09 -0.08 -0.07 0.10 26 1 0.01 -0.00 -0.02 0.18 -0.06 -0.40 -0.13 0.04 0.28 27 1 -0.01 0.00 0.02 -0.10 -0.02 0.05 0.02 0.04 0.14 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 -- 1518.4362 1521.2067 1526.2657 Red. masses -- 1.0420 1.0874 1.0825 Frc consts -- 1.4155 1.4826 1.4857 IR Inten -- 6.0412 16.7873 17.9649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 2 6 0.00 0.00 0.00 -0.03 -0.02 -0.02 -0.02 -0.01 -0.00 3 6 -0.00 -0.00 -0.00 0.03 0.03 0.03 0.03 0.02 0.02 4 1 -0.00 0.00 -0.00 -0.11 -0.20 0.04 -0.08 -0.18 0.02 5 1 0.00 -0.00 -0.00 -0.02 -0.07 -0.21 -0.04 -0.05 -0.17 6 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.01 0.01 -0.02 7 6 -0.00 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 -0.03 8 1 0.00 0.00 -0.00 0.18 0.25 -0.30 -0.09 -0.08 0.37 9 1 0.00 -0.00 -0.00 0.37 -0.32 -0.27 -0.24 0.09 -0.00 10 1 -0.00 -0.00 0.00 -0.26 -0.28 0.08 0.27 -0.07 0.07 11 1 0.00 0.00 -0.00 0.03 -0.01 0.02 0.04 -0.07 0.01 12 1 -0.00 -0.00 -0.00 -0.03 -0.02 0.00 -0.02 -0.02 0.10 13 1 0.00 -0.00 0.00 -0.07 0.18 -0.01 -0.00 -0.19 0.15 14 1 -0.00 -0.00 -0.00 0.09 0.10 0.03 0.01 0.06 -0.11 15 1 0.00 0.00 0.00 -0.05 -0.06 -0.13 0.23 0.00 0.09 16 1 0.00 0.01 -0.00 -0.01 -0.03 -0.05 -0.10 -0.05 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 0.01 -0.02 0.01 0.01 -0.02 19 1 0.02 0.01 0.00 0.01 -0.17 0.08 -0.02 -0.18 0.06 20 6 0.01 -0.02 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.03 21 1 0.02 0.03 -0.03 -0.00 -0.00 0.00 -0.03 0.15 -0.07 22 6 0.02 -0.04 -0.02 0.01 -0.00 0.01 0.01 -0.01 0.03 23 1 0.41 0.13 0.25 0.01 -0.04 -0.19 0.03 -0.08 -0.36 24 1 -0.44 -0.05 -0.21 -0.07 0.15 -0.10 -0.13 0.28 -0.19 25 1 -0.27 0.60 0.27 -0.06 -0.07 0.08 -0.11 -0.12 0.15 26 1 -0.02 -0.02 0.01 -0.00 -0.00 0.00 0.05 -0.04 -0.16 27 1 -0.02 -0.01 -0.01 -0.08 0.02 0.17 -0.12 0.01 0.16 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 -- 1531.5844 1535.0919 1568.5881 Red. masses -- 1.0966 1.0925 1.0603 Frc consts -- 1.5156 1.5168 1.5371 IR Inten -- 25.9908 2.9283 32.1173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.02 0.01 -0.02 -0.01 0.00 -0.01 2 6 -0.03 -0.02 -0.01 -0.03 -0.00 -0.01 -0.01 0.01 0.02 3 6 0.01 0.03 0.02 0.03 0.04 0.02 -0.04 -0.03 0.01 4 1 -0.05 -0.11 0.02 -0.08 -0.25 0.04 -0.11 -0.01 -0.00 5 1 -0.00 -0.04 -0.11 -0.07 -0.07 -0.24 0.32 -0.18 -0.10 6 6 0.01 0.03 -0.02 0.00 -0.01 0.01 0.01 -0.00 -0.00 7 6 -0.01 0.02 -0.03 0.01 -0.02 0.01 0.00 -0.00 -0.00 8 1 -0.02 0.04 0.42 -0.01 -0.06 -0.27 0.01 0.01 0.00 9 1 -0.16 -0.09 -0.21 0.08 0.13 0.22 -0.00 0.01 0.01 10 1 0.26 -0.34 0.18 -0.15 0.32 -0.16 0.00 0.01 -0.01 11 1 0.02 -0.10 0.02 0.03 0.03 0.00 0.00 0.03 -0.01 12 1 -0.04 -0.03 0.09 0.02 0.01 0.01 -0.04 -0.05 -0.00 13 1 -0.04 0.11 -0.01 -0.01 -0.27 0.24 -0.00 -0.07 0.06 14 1 0.05 0.06 0.02 0.02 0.09 -0.13 0.01 0.03 -0.04 15 1 -0.03 -0.04 -0.09 0.33 0.01 0.15 0.09 0.00 0.04 16 1 0.07 -0.04 -0.01 -0.03 -0.11 0.05 0.47 0.71 -0.29 17 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 18 6 -0.00 0.00 -0.01 0.01 0.01 -0.02 -0.01 0.01 0.00 19 1 0.04 -0.10 0.06 0.02 -0.17 0.08 -0.03 -0.07 0.04 20 6 -0.00 0.02 -0.04 -0.00 0.01 -0.03 0.00 -0.00 -0.00 21 1 0.07 -0.25 0.13 0.06 -0.18 0.10 -0.01 -0.00 -0.00 22 6 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 23 1 -0.03 0.07 0.31 -0.02 0.04 0.18 -0.01 -0.00 -0.00 24 1 0.11 -0.25 0.16 0.06 -0.14 0.09 0.00 0.00 0.00 25 1 0.09 0.10 -0.12 0.05 0.06 -0.07 0.00 -0.01 -0.00 26 1 -0.08 0.07 0.28 -0.05 0.05 0.20 0.01 0.00 0.01 27 1 -0.02 0.02 0.12 -0.09 0.02 0.18 -0.00 0.02 0.04 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 -- 1570.2302 2747.7491 2769.2093 Red. masses -- 1.2750 1.0944 1.0555 Frc consts -- 1.8522 4.8684 4.7690 IR Inten -- 605.5244 263.8948 386.2768 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 -0.07 -0.04 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.07 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 -0.01 -0.20 0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 1 -0.02 -0.03 -0.18 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 0.01 -0.05 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 -0.00 -0.00 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 13 1 -0.07 0.01 0.14 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.08 0.11 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.10 -0.03 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.52 -0.25 0.08 0.01 -0.01 -0.01 -0.04 0.03 0.01 17 8 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 18 6 -0.07 -0.05 0.04 0.03 -0.08 -0.02 0.01 -0.00 -0.06 19 1 0.14 0.45 -0.10 -0.14 0.15 0.37 -0.34 0.36 0.74 20 6 0.02 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 21 1 -0.07 0.06 -0.06 0.01 -0.01 -0.03 0.00 -0.00 -0.01 22 6 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 23 1 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.00 0.01 -0.00 24 1 -0.01 0.03 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 25 1 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 26 1 -0.03 -0.03 -0.11 0.01 -0.03 0.01 0.00 -0.01 0.00 27 1 0.36 -0.01 -0.32 -0.24 0.84 -0.20 0.12 -0.42 0.06 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 -- 3010.5732 3014.0657 3028.2884 Red. masses -- 1.0700 1.0581 1.0363 Frc consts -- 5.7140 5.6633 5.5993 IR Inten -- 14.1276 86.6450 47.9984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.06 0.04 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 -0.03 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 1 0.01 0.04 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 -0.01 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.05 0.07 0.21 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 0.76 -0.59 0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.00 13 1 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 14 1 -0.07 0.06 0.02 0.00 -0.00 -0.00 -0.02 0.01 0.00 15 1 -0.00 -0.03 0.01 0.00 0.00 -0.00 -0.00 -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 -0.01 20 6 -0.00 -0.00 0.00 -0.01 -0.03 0.06 0.00 0.00 -0.01 21 1 0.00 -0.00 -0.01 0.26 -0.31 -0.59 -0.03 0.04 0.08 22 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.03 0.02 23 1 -0.00 0.00 -0.00 -0.02 0.05 -0.01 -0.16 0.57 -0.13 24 1 0.00 -0.00 -0.00 0.01 -0.02 -0.04 0.23 -0.26 -0.50 25 1 0.00 0.00 0.00 0.10 -0.00 0.10 0.35 0.00 0.35 26 1 -0.00 0.01 -0.00 -0.18 0.64 -0.14 0.02 -0.08 0.02 27 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -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 -- 3035.0413 3044.6670 3056.0980 Red. masses -- 1.0485 1.1026 1.0365 Frc consts -- 5.6906 6.0219 5.7039 IR Inten -- 6.9693 65.4660 41.4767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 5 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 6 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.04 -0.02 8 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.38 -0.29 0.03 9 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.14 0.49 -0.39 10 1 -0.01 0.01 0.03 0.00 -0.00 -0.00 -0.13 0.21 0.54 11 1 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.01 12 1 0.08 -0.06 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.00 13 1 -0.25 -0.11 -0.12 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 14 1 0.69 -0.54 -0.17 0.00 -0.00 -0.00 -0.03 0.02 0.01 15 1 0.05 0.29 -0.12 0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 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 -0.01 0.01 0.02 -0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 0.03 -0.08 -0.03 0.00 -0.00 0.00 21 1 -0.00 0.00 0.00 -0.23 0.27 0.56 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.01 0.02 0.01 0.00 0.00 -0.00 23 1 -0.00 0.02 -0.00 0.05 -0.17 0.04 0.00 -0.00 0.00 24 1 0.01 -0.01 -0.01 0.07 -0.08 -0.15 -0.00 0.00 0.00 25 1 0.01 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 26 1 0.00 -0.01 0.00 -0.18 0.65 -0.17 -0.00 0.00 -0.00 27 1 -0.00 0.01 -0.00 -0.01 0.03 -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 70 71 72 A A A Frequencies -- 3081.9289 3086.5572 3090.5471 Red. masses -- 1.0605 1.1022 1.0879 Frc consts -- 5.9350 6.1869 6.1222 IR Inten -- 15.5365 115.8882 21.6995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.01 -0.05 -0.04 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 4 1 -0.06 0.06 0.70 -0.00 0.00 0.01 -0.02 0.02 0.21 5 1 0.15 0.55 -0.29 0.00 0.01 -0.00 0.06 0.20 -0.10 6 6 -0.01 0.01 0.02 -0.00 0.00 0.00 0.02 -0.03 -0.07 7 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.03 8 1 -0.02 0.02 -0.00 -0.00 0.00 -0.00 0.05 -0.04 0.01 9 1 -0.01 -0.04 0.03 -0.00 -0.00 0.00 0.03 0.13 -0.10 10 1 -0.01 0.02 0.04 -0.00 0.00 0.00 0.05 -0.08 -0.21 11 1 0.05 -0.08 -0.28 0.00 -0.00 -0.01 -0.16 0.23 0.83 12 1 0.06 -0.04 0.01 0.00 -0.00 0.00 -0.14 0.11 -0.02 13 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 14 1 0.02 -0.02 -0.01 0.00 -0.00 -0.00 0.03 -0.02 -0.01 15 1 -0.01 -0.03 0.01 0.00 0.00 -0.00 -0.01 -0.03 0.01 16 1 -0.01 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 0.01 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.00 -0.00 21 1 -0.00 0.00 0.00 -0.07 0.07 0.15 -0.00 0.00 0.00 22 6 -0.00 0.00 0.00 0.03 -0.08 -0.03 0.00 -0.00 0.00 23 1 0.00 -0.01 0.00 -0.16 0.64 -0.16 -0.00 0.01 -0.00 24 1 0.00 -0.00 -0.01 -0.25 0.28 0.57 0.00 -0.00 -0.00 25 1 -0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.01 -0.00 -0.01 26 1 0.00 -0.00 0.00 -0.05 0.17 -0.04 -0.00 0.00 -0.00 27 1 -0.00 0.00 -0.00 -0.01 0.01 -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 73 74 75 A A A Frequencies -- 3092.2870 3116.5581 3123.9055 Red. masses -- 1.1015 1.1007 1.0867 Frc consts -- 6.2058 6.2988 6.2483 IR Inten -- 82.6692 57.5931 16.5055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.04 -0.07 0.04 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 4 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.10 5 1 0.00 0.00 -0.00 0.01 0.03 -0.02 -0.01 -0.04 0.02 6 6 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.00 7 6 -0.00 -0.00 0.00 0.01 0.03 -0.08 0.00 -0.01 0.01 8 1 0.00 -0.00 0.00 0.11 -0.07 -0.01 -0.04 0.03 -0.00 9 1 0.00 0.00 -0.00 -0.15 -0.53 0.40 0.02 0.06 -0.05 10 1 0.00 -0.00 -0.00 -0.13 0.24 0.58 0.02 -0.03 -0.06 11 1 -0.00 0.00 0.01 -0.05 0.07 0.27 -0.00 0.00 0.02 12 1 -0.00 0.00 -0.00 -0.03 0.02 -0.00 -0.01 0.01 -0.00 13 1 0.00 0.00 0.00 -0.08 -0.04 -0.04 -0.33 -0.17 -0.16 14 1 0.00 -0.00 -0.00 -0.04 0.03 0.01 -0.30 0.23 0.08 15 1 -0.00 -0.00 0.00 0.01 0.05 -0.02 0.17 0.72 -0.32 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 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 21 1 -0.02 0.03 0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 -0.05 0.01 -0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 0.08 -0.34 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 -0.14 0.15 0.28 -0.00 0.00 0.00 -0.00 0.00 0.00 25 1 0.62 0.02 0.59 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.02 -0.06 0.01 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 -- 3138.1780 3140.4878 3167.4852 Red. masses -- 1.1025 1.1066 1.1028 Frc consts -- 6.3972 6.4306 6.5189 IR Inten -- 27.8273 54.6748 26.6714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.07 -0.06 -0.01 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.01 -0.01 0.02 0.05 -0.08 -0.00 -0.00 0.00 4 1 -0.01 0.01 0.09 -0.06 0.08 0.65 0.00 -0.00 -0.01 5 1 -0.02 -0.09 0.04 -0.17 -0.63 0.31 0.01 0.02 -0.01 6 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.06 0.07 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 8 1 0.69 -0.51 0.05 -0.08 0.06 -0.01 -0.03 0.02 -0.00 9 1 -0.07 -0.19 0.16 0.00 0.01 -0.01 -0.00 -0.01 0.01 10 1 0.07 -0.13 -0.37 -0.01 0.03 0.07 -0.01 0.03 0.07 11 1 0.02 -0.03 -0.09 -0.01 0.01 0.05 -0.00 0.00 0.01 12 1 0.06 -0.05 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 13 1 0.03 0.01 0.02 0.04 0.02 0.02 0.72 0.33 0.36 14 1 0.00 -0.00 -0.00 0.03 -0.02 -0.01 0.07 -0.07 -0.02 15 1 0.01 0.05 -0.02 -0.02 -0.07 0.04 0.08 0.42 -0.20 16 1 0.00 0.00 -0.00 0.00 0.01 -0.01 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 940.782372 5247.809437 5674.055921 X 0.999519 0.030934 0.002178 Y -0.030906 0.999448 -0.012154 Z -0.002553 0.012081 0.999924 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09207 0.01650 0.01526 Rotational constants (GHZ): 1.91834 0.34390 0.31807 1 imaginary frequencies ignored. Zero-point vibrational energy 639172.6 (Joules/Mol) 152.76591 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.38 61.64 77.14 103.29 128.58 (Kelvin) 164.28 206.43 247.76 308.98 320.14 329.03 352.08 406.93 417.78 456.98 590.14 655.48 682.70 732.00 848.58 1087.98 1090.92 1116.85 1259.66 1285.25 1294.05 1356.76 1452.73 1475.98 1481.69 1514.36 1546.44 1576.95 1606.29 1627.72 1722.43 1761.97 1845.04 1860.98 1904.59 1907.85 1919.34 1957.56 2022.35 2046.28 2049.16 2058.80 2065.09 2133.36 2140.50 2159.23 2168.18 2173.74 2184.69 2188.68 2195.96 2203.61 2208.65 2256.85 2259.21 3953.40 3984.27 4331.54 4336.57 4357.03 4366.75 4380.60 4397.04 4434.21 4440.87 4446.61 4449.11 4484.03 4494.60 4515.14 4518.46 4557.30 Zero-point correction= 0.243448 (Hartree/Particle) Thermal correction to Energy= 0.257777 Thermal correction to Enthalpy= 0.258721 Thermal correction to Gibbs Free Energy= 0.200577 Sum of electronic and zero-point Energies= -850.948723 Sum of electronic and thermal Energies= -850.934394 Sum of electronic and thermal Enthalpies= -850.933450 Sum of electronic and thermal Free Energies= -850.991593 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 161.757 49.344 122.374 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.213 Rotational 0.889 2.981 31.705 Vibrational 159.980 43.383 49.456 Vibration 1 0.594 1.984 5.774 Vibration 2 0.595 1.980 5.123 Vibration 3 0.596 1.976 4.679 Vibration 4 0.598 1.967 4.104 Vibration 5 0.602 1.957 3.674 Vibration 6 0.607 1.938 3.197 Vibration 7 0.616 1.910 2.757 Vibration 8 0.626 1.877 2.411 Vibration 9 0.645 1.819 2.003 Vibration 10 0.648 1.807 1.939 Vibration 11 0.651 1.797 1.889 Vibration 12 0.660 1.772 1.768 Vibration 13 0.682 1.705 1.516 Vibration 14 0.686 1.692 1.472 Vibration 15 0.704 1.640 1.322 Vibration 16 0.774 1.448 0.926 Vibration 17 0.814 1.349 0.779 Vibration 18 0.831 1.307 0.725 Vibration 19 0.864 1.231 0.637 Vibration 20 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.550767D-92 -92.259032 -212.434272 Total V=0 0.523800D+20 19.719166 45.405057 Vib (Bot) 0.348617-106 -106.457651 -245.127800 Vib (Bot) 1 0.671226D+01 0.826869 1.903935 Vib (Bot) 2 0.482831D+01 0.683795 1.574496 Vib (Bot) 3 0.385411D+01 0.585924 1.349140 Vib (Bot) 4 0.287208D+01 0.458196 1.055036 Vib (Bot) 5 0.230092D+01 0.361901 0.833307 Vib (Bot) 6 0.179215D+01 0.253374 0.583416 Vib (Bot) 7 0.141588D+01 0.151025 0.347748 Vib (Bot) 8 0.116946D+01 0.067987 0.156545 Vib (Bot) 9 0.923100D+00 -0.034751 -0.080018 Vib (Bot) 10 0.888035D+00 -0.051570 -0.118744 Vib (Bot) 11 0.861740D+00 -0.064624 -0.148802 Vib (Bot) 12 0.799557D+00 -0.097151 -0.223698 Vib (Bot) 13 0.678755D+00 -0.168287 -0.387495 Vib (Bot) 14 0.658451D+00 -0.181476 -0.417865 Vib (Bot) 15 0.592693D+00 -0.227170 -0.523079 Vib (Bot) 16 0.431285D+00 -0.365236 -0.840986 Vib (Bot) 17 0.374703D+00 -0.426312 -0.981620 Vib (Bot) 18 0.354127D+00 -0.450841 -1.038100 Vib (Bot) 19 0.320524D+00 -0.494140 -1.137798 Vib (Bot) 20 0.255827D+00 -0.592053 -1.363253 Vib (V=0) 0.331548D+06 5.520547 12.711529 Vib (V=0) 1 0.723086D+01 0.859190 1.978357 Vib (V=0) 2 0.535413D+01 0.728689 1.677868 Vib (V=0) 3 0.438641D+01 0.642109 1.478511 Vib (V=0) 4 0.341528D+01 0.533426 1.228258 Vib (V=0) 5 0.285461D+01 0.455547 1.048937 Vib (V=0) 6 0.236059D+01 0.373021 0.858912 Vib (V=0) 7 0.200157D+01 0.301370 0.693930 Vib (V=0) 8 0.177187D+01 0.248431 0.572034 Vib (V=0) 9 0.154982D+01 0.190280 0.438136 Vib (V=0) 10 0.151912D+01 0.181592 0.418132 Vib (V=0) 11 0.149629D+01 0.175016 0.402989 Vib (V=0) 12 0.144302D+01 0.159273 0.366740 Vib (V=0) 13 0.134304D+01 0.128087 0.294932 Vib (V=0) 14 0.132678D+01 0.122798 0.282752 Vib (V=0) 15 0.127543D+01 0.105655 0.243280 Vib (V=0) 16 0.116031D+01 0.064573 0.148686 Vib (V=0) 17 0.112482D+01 0.051084 0.117625 Vib (V=0) 18 0.111270D+01 0.046380 0.106793 Vib (V=0) 19 0.109392D+01 0.038984 0.089763 Vib (V=0) 20 0.106165D+01 0.025980 0.059822 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.833859D+08 7.921093 18.238990 Rotational 0.189464D+07 6.277526 14.454538 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009661 -0.000011553 -0.000011599 2 6 -0.000003837 0.000003568 -0.000011650 3 6 0.000006860 0.000009814 -0.000011166 4 1 -0.000005194 -0.000011483 -0.000004987 5 1 -0.000005645 -0.000001480 -0.000007707 6 6 0.000003217 -0.000004143 -0.000012717 7 6 -0.000009587 0.000029317 -0.000006986 8 1 -0.000000715 0.000005756 -0.000012579 9 1 -0.000002618 0.000004116 -0.000010339 10 1 -0.000014470 0.000005674 0.000015580 11 1 -0.000015465 -0.000010977 -0.000009377 12 1 -0.000001586 0.000001737 0.000005135 13 1 0.000019458 0.000014796 -0.000016486 14 1 0.000004696 0.000004018 -0.000006054 15 1 -0.000002652 0.000005919 -0.000009196 16 1 0.000001737 -0.000005431 0.000002196 17 8 -0.000003778 0.000002247 0.000006426 18 6 0.000000120 0.000003206 0.000010463 19 1 0.000004419 0.000004940 0.000009726 20 6 0.000000321 -0.000003461 0.000012787 21 1 -0.000001051 -0.000012954 0.000007220 22 6 0.000002704 -0.000007318 0.000014798 23 1 0.000002383 -0.000006206 0.000014617 24 1 0.000003877 -0.000006185 0.000014173 25 1 0.000001685 -0.000006109 0.000014976 26 1 0.000009880 -0.000007224 0.000017804 27 1 0.000001667 -0.000001630 0.000001121 28 17 -0.000006087 0.000001046 -0.000016183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029317 RMS 0.000009257 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073461 RMS 0.000012078 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 --- -0.02530 0.00155 0.00201 0.00214 0.00316 Eigenvalues --- 0.00345 0.00386 0.00478 0.00798 0.01306 Eigenvalues --- 0.02714 0.03237 0.03329 0.03364 0.03921 Eigenvalues --- 0.03980 0.04141 0.04279 0.04385 0.04664 Eigenvalues --- 0.04680 0.04714 0.04777 0.04904 0.04940 Eigenvalues --- 0.05367 0.05619 0.05928 0.06465 0.06928 Eigenvalues --- 0.07867 0.07971 0.08247 0.10361 0.11000 Eigenvalues --- 0.11020 0.11185 0.12077 0.12312 0.12441 Eigenvalues --- 0.13196 0.13358 0.14052 0.14516 0.14607 Eigenvalues --- 0.15146 0.15999 0.16224 0.17700 0.17811 Eigenvalues --- 0.18550 0.20256 0.23058 0.23875 0.25729 Eigenvalues --- 0.26611 0.27291 0.28872 0.29940 0.30590 Eigenvalues --- 0.32072 0.32296 0.32675 0.33081 0.33201 Eigenvalues --- 0.33347 0.33419 0.33801 0.34079 0.34187 Eigenvalues --- 0.34241 0.34306 0.34552 0.34782 0.34975 Eigenvalues --- 0.35764 0.38007 0.42395 Eigenvectors required to have negative eigenvalues: R17 R7 R10 R5 D11 1 0.64765 -0.58492 -0.29863 0.11944 -0.11764 D13 A50 D19 D20 D21 1 0.10363 -0.09506 0.07719 0.07619 0.07367 Angle between quadratic step and forces= 78.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061500 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84840 0.00001 0.00000 0.00001 0.00001 2.84841 R2 2.06165 -0.00001 0.00000 -0.00002 -0.00002 2.06162 R3 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07975 R4 2.06530 -0.00000 0.00000 -0.00001 -0.00001 2.06530 R5 2.73558 0.00000 0.00000 0.00002 0.00002 2.73560 R6 2.87096 0.00004 0.00000 0.00004 0.00004 2.87100 R7 4.37453 0.00000 0.00000 0.00022 0.00022 4.37474 R8 2.06756 0.00000 0.00000 -0.00000 -0.00000 2.06756 R9 2.06691 -0.00000 0.00000 -0.00000 -0.00000 2.06691 R10 2.32319 -0.00000 0.00000 -0.00002 -0.00002 2.32318 R11 2.89121 0.00001 0.00000 0.00002 0.00002 2.89122 R12 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 R13 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 R14 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 R15 2.07082 -0.00000 0.00000 -0.00000 -0.00000 2.07082 R16 2.06973 -0.00002 0.00000 -0.00005 -0.00005 2.06968 R17 2.79909 0.00000 0.00000 0.00000 0.00000 2.79910 R18 2.59437 0.00000 0.00000 0.00001 0.00001 2.59438 R19 2.11759 0.00000 0.00000 -0.00000 -0.00000 2.11758 R20 2.92169 0.00000 0.00000 -0.00000 -0.00000 2.92169 R21 2.12001 0.00000 0.00000 0.00000 0.00000 2.12002 R22 2.07935 -0.00000 0.00000 -0.00001 -0.00001 2.07935 R23 2.89492 -0.00000 0.00000 0.00000 0.00000 2.89492 R24 2.07880 -0.00000 0.00000 -0.00000 -0.00000 2.07879 R25 2.07523 -0.00000 0.00000 -0.00001 -0.00001 2.07522 R26 2.07521 0.00000 0.00000 0.00001 0.00001 2.07522 R27 2.07294 0.00000 0.00000 -0.00000 -0.00000 2.07294 A1 1.97856 0.00002 0.00000 0.00013 0.00013 1.97869 A2 1.84374 0.00000 0.00000 -0.00001 -0.00001 1.84373 A3 1.94153 -0.00001 0.00000 -0.00005 -0.00005 1.94148 A4 1.90886 -0.00001 0.00000 -0.00005 -0.00005 1.90880 A5 1.90612 -0.00001 0.00000 -0.00003 -0.00003 1.90609 A6 1.88167 -0.00000 0.00000 0.00001 0.00001 1.88168 A7 2.00452 -0.00004 0.00000 -0.00014 -0.00014 2.00437 A8 2.04019 0.00006 0.00000 0.00034 0.00034 2.04053 A9 1.74145 -0.00000 0.00000 -0.00005 -0.00005 1.74141 A10 2.00562 -0.00002 0.00000 -0.00008 -0.00008 2.00553 A11 1.86037 0.00001 0.00000 0.00004 0.00004 1.86040 A12 1.75808 -0.00001 0.00000 -0.00013 -0.00013 1.75795 A13 1.99484 0.00000 0.00000 0.00001 0.00001 1.99485 A14 1.98750 -0.00000 0.00000 -0.00003 -0.00003 1.98747 A15 1.78065 -0.00000 0.00000 0.00002 0.00002 1.78067 A16 1.93748 0.00000 0.00000 -0.00001 -0.00001 1.93747 A17 1.89461 -0.00000 0.00000 0.00002 0.00002 1.89463 A18 1.85416 0.00000 0.00000 -0.00001 -0.00001 1.85415 A19 2.06631 0.00007 0.00000 0.00029 0.00029 2.06660 A20 1.89433 -0.00002 0.00000 -0.00013 -0.00013 1.89420 A21 1.81466 -0.00002 0.00000 0.00006 0.00006 1.81472 A22 1.92454 -0.00003 0.00000 -0.00024 -0.00024 1.92430 A23 1.90074 -0.00002 0.00000 0.00003 0.00003 1.90076 A24 1.84890 0.00001 0.00000 -0.00001 -0.00001 1.84889 A25 1.93762 -0.00001 0.00000 -0.00005 -0.00005 1.93757 A26 1.91531 0.00000 0.00000 -0.00004 -0.00004 1.91527 A27 1.95452 0.00002 0.00000 0.00018 0.00018 1.95470 A28 1.89023 0.00000 0.00000 -0.00002 -0.00002 1.89021 A29 1.89040 -0.00001 0.00000 -0.00003 -0.00003 1.89037 A30 1.87353 -0.00001 0.00000 -0.00005 -0.00005 1.87347 A31 1.88336 -0.00001 0.00000 -0.00005 -0.00005 1.88331 A32 1.96038 -0.00000 0.00000 -0.00002 -0.00002 1.96036 A33 1.98538 0.00001 0.00000 0.00005 0.00005 1.98543 A34 1.97704 -0.00000 0.00000 -0.00001 -0.00001 1.97703 A35 1.85977 -0.00000 0.00000 -0.00003 -0.00003 1.85974 A36 1.81243 0.00000 0.00000 -0.00001 -0.00001 1.81242 A37 1.85579 -0.00000 0.00000 0.00001 0.00001 1.85580 A38 1.88954 0.00000 0.00000 -0.00001 -0.00001 1.88953 A39 1.99089 -0.00000 0.00000 -0.00002 -0.00002 1.99087 A40 1.88608 0.00000 0.00000 0.00006 0.00006 1.88613 A41 1.91927 0.00000 0.00000 -0.00001 -0.00001 1.91926 A42 1.85175 0.00000 0.00000 0.00002 0.00002 1.85176 A43 1.92076 -0.00000 0.00000 -0.00003 -0.00003 1.92074 A44 1.94023 -0.00000 0.00000 0.00003 0.00003 1.94026 A45 1.93964 -0.00000 0.00000 -0.00003 -0.00003 1.93961 A46 1.95673 0.00000 0.00000 -0.00000 -0.00000 1.95672 A47 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A48 1.87567 0.00000 0.00000 0.00001 0.00001 1.87569 A49 1.87596 0.00000 0.00000 -0.00001 -0.00001 1.87595 A50 3.03125 0.00000 0.00000 -0.00006 -0.00006 3.03119 A51 3.15889 -0.00000 0.00000 -0.00001 -0.00001 3.15888 D1 3.02517 0.00000 0.00000 0.00056 0.00056 3.02573 D2 -0.83089 -0.00001 0.00000 0.00066 0.00066 -0.83023 D3 1.04381 0.00000 0.00000 0.00060 0.00060 1.04441 D4 -1.16812 0.00001 0.00000 0.00056 0.00056 -1.16756 D5 1.25900 -0.00000 0.00000 0.00066 0.00066 1.25966 D6 3.13370 0.00001 0.00000 0.00060 0.00060 3.13430 D7 0.86901 0.00000 0.00000 0.00054 0.00054 0.86955 D8 -2.98706 -0.00000 0.00000 0.00064 0.00064 -2.98642 D9 -1.11235 0.00000 0.00000 0.00058 0.00058 -1.11177 D10 -3.09016 0.00002 0.00000 0.00030 0.00030 -3.08986 D11 -0.83783 0.00002 0.00000 0.00026 0.00026 -0.83756 D12 1.15201 0.00002 0.00000 0.00026 0.00026 1.15226 D13 0.75155 -0.00001 0.00000 0.00002 0.00002 0.75157 D14 3.00388 -0.00001 0.00000 -0.00001 -0.00001 3.00387 D15 -1.28947 -0.00001 0.00000 -0.00002 -0.00002 -1.28949 D16 -1.17959 0.00000 0.00000 0.00020 0.00020 -1.17939 D17 1.07275 0.00000 0.00000 0.00016 0.00016 1.07291 D18 3.06258 0.00000 0.00000 0.00015 0.00015 3.06273 D19 0.74115 0.00001 0.00000 -0.00011 -0.00011 0.74104 D20 2.95115 0.00001 0.00000 -0.00033 -0.00033 2.95082 D21 -1.36948 0.00000 0.00000 -0.00037 -0.00037 -1.36984 D22 -3.11536 -0.00000 0.00000 -0.00003 -0.00003 -3.11539 D23 -0.90536 -0.00001 0.00000 -0.00025 -0.00025 -0.90561 D24 1.05720 -0.00001 0.00000 -0.00029 -0.00029 1.05691 D25 -1.12380 0.00000 0.00000 -0.00010 -0.00010 -1.12390 D26 1.08620 -0.00000 0.00000 -0.00032 -0.00032 1.08588 D27 3.04876 -0.00001 0.00000 -0.00035 -0.00035 3.04840 D28 -2.37095 0.00001 0.00000 0.00018 0.00018 -2.37076 D29 1.80091 0.00000 0.00000 0.00015 0.00015 1.80106 D30 -0.30887 0.00000 0.00000 0.00015 0.00015 -0.30873 D31 1.04330 -0.00000 0.00000 0.00000 0.00000 1.04330 D32 3.13225 -0.00001 0.00000 -0.00007 -0.00007 3.13217 D33 -1.07212 -0.00001 0.00000 -0.00005 -0.00005 -1.07217 D34 -1.15217 -0.00000 0.00000 0.00017 0.00017 -1.15200 D35 0.93678 -0.00001 0.00000 0.00009 0.00009 0.93687 D36 3.01560 -0.00001 0.00000 0.00011 0.00011 3.01571 D37 3.10929 0.00001 0.00000 0.00030 0.00030 3.10959 D38 -1.08495 0.00001 0.00000 0.00022 0.00022 -1.08472 D39 0.99387 0.00001 0.00000 0.00024 0.00024 0.99412 D40 2.38141 -0.00000 0.00000 0.00022 0.00022 2.38163 D41 -1.78734 0.00000 0.00000 0.00020 0.00020 -1.78714 D42 0.33465 0.00000 0.00000 0.00025 0.00025 0.33489 D43 1.03810 -0.00000 0.00000 -0.00052 -0.00052 1.03759 D44 -3.10240 -0.00000 0.00000 -0.00055 -0.00055 -3.10295 D45 -0.96035 -0.00000 0.00000 -0.00056 -0.00056 -0.96091 D46 -3.07538 0.00000 0.00000 -0.00053 -0.00053 -3.07591 D47 -0.93269 0.00000 0.00000 -0.00057 -0.00057 -0.93326 D48 1.20935 -0.00000 0.00000 -0.00058 -0.00058 1.20877 D49 -1.14997 -0.00000 0.00000 -0.00055 -0.00055 -1.15051 D50 0.99272 -0.00000 0.00000 -0.00058 -0.00058 0.99214 D51 3.13476 -0.00000 0.00000 -0.00059 -0.00059 3.13417 D52 -1.04173 -0.00000 0.00000 -0.00146 -0.00146 -1.04320 D53 1.04167 -0.00000 0.00000 -0.00146 -0.00146 1.04021 D54 3.14154 -0.00000 0.00000 -0.00150 -0.00150 3.14004 D55 1.08465 -0.00000 0.00000 -0.00150 -0.00150 1.08315 D56 -3.11513 -0.00000 0.00000 -0.00150 -0.00150 -3.11663 D57 -1.01526 -0.00000 0.00000 -0.00154 -0.00154 -1.01680 D58 3.11845 -0.00000 0.00000 -0.00150 -0.00150 3.11695 D59 -1.08133 -0.00000 0.00000 -0.00150 -0.00150 -1.08283 D60 1.01853 -0.00000 0.00000 -0.00154 -0.00154 1.01700 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003617 0.001800 NO RMS Displacement 0.000615 0.001200 YES Predicted change in Energy=-7.771466D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5073 -DE/DX = 0.0 ! ! R2 R(1,13) 1.091 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4476 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5193 -DE/DX = 0.0 ! ! R7 R(2,28) 2.315 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0941 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0938 -DE/DX = 0.0 ! ! R10 R(3,16) 1.2294 -DE/DX = 0.0 ! ! R11 R(6,7) 1.53 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0953 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1023 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0937 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0958 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0952 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.3729 -DE/DX = 0.0 ! ! R19 R(18,19) 1.1206 -DE/DX = 0.0 ! ! R20 R(18,20) 1.5461 -DE/DX = 0.0 ! ! R21 R(18,27) 1.1219 -DE/DX = 0.0 ! ! R22 R(20,21) 1.1003 -DE/DX = 0.0 ! ! R23 R(20,22) 1.5319 -DE/DX = 0.0 ! ! R24 R(20,26) 1.1 -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(2,1,13) 113.3708 -DE/DX = 0.0 ! ! A2 A(2,1,14) 105.6382 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.2387 -DE/DX = 0.0 ! ! A4 A(13,1,14) 109.3664 -DE/DX = 0.0 ! ! A5 A(13,1,15) 109.2107 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.8121 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8422 -DE/DX = 0.0 ! ! A8 A(1,2,6) 116.9137 -DE/DX = 0.0001 ! ! A9 A(1,2,28) 99.7752 -DE/DX = 0.0 ! ! A10 A(3,2,6) 114.9086 -DE/DX = 0.0 ! ! A11 A(3,2,28) 106.5932 -DE/DX = 0.0 ! ! A12 A(6,2,28) 100.7231 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.2963 -DE/DX = 0.0 ! ! A14 A(2,3,5) 113.8739 -DE/DX = 0.0 ! ! A15 A(2,3,16) 102.0249 -DE/DX = 0.0 ! ! A16 A(4,3,5) 111.0087 -DE/DX = 0.0 ! ! A17 A(4,3,16) 108.5545 -DE/DX = 0.0 ! ! A18 A(5,3,16) 106.2351 -DE/DX = 0.0 ! ! A19 A(2,6,7) 118.4074 -DE/DX = 0.0001 ! ! A20 A(2,6,11) 108.5297 -DE/DX = 0.0 ! ! A21 A(2,6,12) 103.9755 -DE/DX = 0.0 ! ! A22 A(7,6,11) 110.2542 -DE/DX = 0.0 ! ! A23 A(7,6,12) 108.9057 -DE/DX = 0.0 ! ! A24 A(11,6,12) 105.9337 -DE/DX = 0.0 ! ! A25 A(6,7,8) 111.0149 -DE/DX = 0.0 ! ! A26 A(6,7,9) 109.737 -DE/DX = 0.0 ! ! A27 A(6,7,10) 111.9958 -DE/DX = 0.0 ! ! A28 A(8,7,9) 108.301 -DE/DX = 0.0 ! ! A29 A(8,7,10) 108.3102 -DE/DX = 0.0 ! ! A30 A(9,7,10) 107.3422 -DE/DX = 0.0 ! ! A31 A(16,17,18) 107.9056 -DE/DX = 0.0 ! ! A32 A(17,18,19) 112.3201 -DE/DX = 0.0 ! ! A33 A(17,18,20) 113.7569 -DE/DX = 0.0 ! ! A34 A(17,18,27) 113.2754 -DE/DX = 0.0 ! ! A35 A(19,18,20) 106.5551 -DE/DX = 0.0 ! ! A36 A(19,18,27) 103.8443 -DE/DX = 0.0 ! ! A37 A(20,18,27) 106.3295 -DE/DX = 0.0 ! ! A38 A(18,20,21) 108.262 -DE/DX = 0.0 ! ! A39 A(18,20,22) 114.0684 -DE/DX = 0.0 ! ! A40 A(18,20,26) 108.0676 -DE/DX = 0.0 ! ! A41 A(21,20,22) 109.9654 -DE/DX = 0.0 ! ! A42 A(21,20,26) 106.0982 -DE/DX = 0.0 ! ! A43 A(22,20,26) 110.0502 -DE/DX = 0.0 ! ! A44 A(20,22,23) 111.1686 -DE/DX = 0.0 ! ! A45 A(20,22,24) 111.1312 -DE/DX = 0.0 ! ! A46 A(20,22,25) 112.112 -DE/DX = 0.0 ! ! A47 A(23,22,24) 107.2427 -DE/DX = 0.0 ! ! A48 A(23,22,25) 107.4689 -DE/DX = 0.0 ! ! A49 A(24,22,25) 107.4838 -DE/DX = 0.0 ! ! A50 L(3,16,17,1,-1) 173.6743 -DE/DX = 0.0 ! ! A51 L(3,16,17,1,-2) 180.9906 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 173.3616 -DE/DX = 0.0 ! ! D2 D(13,1,2,6) -47.5689 -DE/DX = 0.0 ! ! D3 D(13,1,2,28) 59.8403 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -66.8963 -DE/DX = 0.0 ! ! D5 D(14,1,2,6) 72.1732 -DE/DX = 0.0 ! ! D6 D(14,1,2,28) 179.5824 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 49.8214 -DE/DX = 0.0 ! ! D8 D(15,1,2,6) -171.1091 -DE/DX = 0.0 ! ! D9 D(15,1,2,28) -63.6999 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -177.036 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -47.9889 -DE/DX = 0.0 ! ! D12 D(1,2,3,16) 66.0197 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) 43.0621 -DE/DX = 0.0 ! ! D14 D(6,2,3,5) 172.1091 -DE/DX = 0.0 ! ! D15 D(6,2,3,16) -73.8822 -DE/DX = 0.0 ! ! D16 D(28,2,3,4) -67.5741 -DE/DX = 0.0 ! ! D17 D(28,2,3,5) 61.473 -DE/DX = 0.0 ! ! D18 D(28,2,3,16) 175.4816 -DE/DX = 0.0 ! ! D19 D(1,2,6,7) 42.4586 -DE/DX = 0.0 ! ! D20 D(1,2,6,11) 169.0697 -DE/DX = 0.0 ! ! D21 D(1,2,6,12) -78.4862 -DE/DX = 0.0 ! ! D22 D(3,2,6,7) -178.4986 -DE/DX = 0.0 ! ! D23 D(3,2,6,11) -51.8875 -DE/DX = 0.0 ! ! D24 D(3,2,6,12) 60.5566 -DE/DX = 0.0 ! ! D25 D(28,2,6,7) -64.3946 -DE/DX = 0.0 ! ! D26 D(28,2,6,11) 62.2165 -DE/DX = 0.0 ! ! D27 D(28,2,6,12) 174.6606 -DE/DX = 0.0 ! ! D28 D(2,3,17,18) -135.8347 -DE/DX = 0.0 ! ! D29 D(4,3,17,18) 103.1934 -DE/DX = 0.0 ! ! D30 D(5,3,17,18) -17.6889 -DE/DX = 0.0 ! ! D31 D(2,6,7,8) 59.7769 -DE/DX = 0.0 ! ! D32 D(2,6,7,9) 179.4602 -DE/DX = 0.0 ! ! D33 D(2,6,7,10) -61.431 -DE/DX = 0.0 ! ! D34 D(11,6,7,8) -66.0047 -DE/DX = 0.0 ! ! D35 D(11,6,7,9) 53.6787 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 172.7875 -DE/DX = 0.0 ! ! D37 D(12,6,7,8) 178.1665 -DE/DX = 0.0 ! ! D38 D(12,6,7,9) -62.1501 -DE/DX = 0.0 ! ! D39 D(12,6,7,10) 56.9587 -DE/DX = 0.0 ! ! D40 D(16,17,18,19) 136.4576 -DE/DX = 0.0 ! ! D41 D(16,17,18,20) -102.3956 -DE/DX = 0.0 ! ! D42 D(16,17,18,27) 19.188 -DE/DX = 0.0 ! ! D43 D(17,18,20,21) 59.4495 -DE/DX = 0.0 ! ! D44 D(17,18,20,22) -177.7858 -DE/DX = 0.0 ! ! D45 D(17,18,20,26) -55.0563 -DE/DX = 0.0 ! ! D46 D(19,18,20,21) -176.2366 -DE/DX = 0.0 ! ! D47 D(19,18,20,22) -53.4719 -DE/DX = 0.0 ! ! D48 D(19,18,20,26) 69.2577 -DE/DX = 0.0 ! ! D49 D(27,18,20,21) -65.9195 -DE/DX = 0.0 ! ! D50 D(27,18,20,22) 56.8452 -DE/DX = 0.0 ! ! D51 D(27,18,20,26) 179.5748 -DE/DX = 0.0 ! ! D52 D(18,20,22,23) -59.7708 -DE/DX = 0.0 ! ! D53 D(18,20,22,24) 59.5995 -DE/DX = 0.0 ! ! D54 D(18,20,22,25) 179.9109 -DE/DX = 0.0 ! ! D55 D(21,20,22,23) 62.06 -DE/DX = 0.0 ! ! D56 D(21,20,22,24) -178.5697 -DE/DX = 0.0 ! ! D57 D(21,20,22,25) -58.2584 -DE/DX = 0.0 ! ! D58 D(26,20,22,23) 178.588 -DE/DX = 0.0 ! ! D59 D(26,20,22,24) -62.0417 -DE/DX = 0.0 ! ! D60 D(26,20,22,25) 58.2697 -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 0.111530D+01 0.283480D+01 0.945587D+01 x 0.122675D+00 0.311810D+00 0.104008D+01 y 0.106203D+01 0.269941D+01 0.900426D+01 z -0.317693D+00 -0.807494D+00 -0.269351D+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 0.163119D+03 0.241717D+02 0.268947D+02 aniso 0.112184D+03 0.166239D+02 0.184966D+02 xx 0.182428D+03 0.270331D+02 0.300784D+02 yx 0.519511D+02 0.769835D+01 0.856557D+01 yy 0.184615D+03 0.273572D+02 0.304390D+02 zx -0.956908D+01 -0.141799D+01 -0.157773D+01 zy -0.124313D+02 -0.184213D+01 -0.204965D+01 zz 0.122313D+03 0.181249D+02 0.201667D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.14147948 0.06998384 -0.09352910 6 0.33094481 -2.68798027 -0.77990479 6 2.85653166 -3.73203194 -0.65844615 1 2.98960015 -5.70813054 -1.25186552 1 4.28582392 -2.57651252 -1.60397044 6 -1.74059125 -4.41602072 0.20243936 6 -4.47631082 -3.48828803 0.08313914 1 -5.03881494 -3.08749302 -1.86476027 1 -5.74166949 -4.94275702 0.83924088 1 -4.76329900 -1.77508666 1.20846750 1 -1.56487078 -6.25284265 -0.73511143 1 -1.22369336 -4.73891217 2.19442279 1 -1.73488718 0.86389602 -0.40870771 1 0.60450681 0.17692345 1.93120203 1 1.53648548 1.19428602 -1.12084365 1 3.32195425 -3.60979265 1.61436117 8 3.73474864 -3.18787700 4.35050897 6 6.13624961 -2.25657098 4.66070456 1 6.20388715 -0.64913720 6.03756934 6 8.05647964 -4.24486004 5.60711878 1 8.12793762 -5.79315446 4.22098080 6 10.71726612 -3.19642071 6.05605799 1 11.51168195 -2.39728936 4.31339611 1 10.69493716 -1.68080069 7.47341905 1 12.02835496 -4.65587469 6.72546992 1 7.31238711 -5.07566691 7.36139481 1 6.95310719 -1.43747728 2.88410976 17 -0.72940251 -2.47324061 -5.01854088 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.111530D+01 0.283480D+01 0.945587D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.111530D+01 0.283480D+01 0.945587D+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 0.163119D+03 0.241717D+02 0.268947D+02 aniso 0.112184D+03 0.166239D+02 0.184966D+02 xx 0.171463D+03 0.254082D+02 0.282704D+02 yx -0.761944D+00 -0.112908D+00 -0.125628D+00 yy 0.120134D+03 0.178020D+02 0.198074D+02 zx 0.512456D+02 0.759381D+01 0.844926D+01 zy -0.311305D+01 -0.461306D+00 -0.513272D+00 zz 0.197760D+03 0.293050D+02 0.326062D+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 non-zaitsev\\-1,1\C,0.0717377504,-0.064130 6887,-0.0129319162\C,0.0121294654,0.0112971224,1.4913067041\C,1.298058 7925,0.1261302968,2.1461046491\H,1.2480265222,0.1290804275,3.239063678 6\H,2.0420974404,-0.5919169092,1.7895524239\C,-1.09112413,0.8647558579 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THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 41 minutes 36.1 seconds. Elapsed time: 0 days 0 hours 3 minutes 29.8 seconds. File lengths (MBytes): RWF= 208 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 21 08:12:11 2020.