Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262064/Gau-1051259.inp" -scrdir="/scratch/webmo-1704971/262064/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1051260. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 19-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF=(PCM,Solvent=e thanol) FREQ ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=2,72=4,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=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=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=4,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 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; --------------------------------------------------------- C6H14OCl E2 cis Zaitsev TS 2-chlorobutane ethoxide (EtOH) --------------------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 H 5 B5 4 A4 1 D3 0 C 5 B6 4 A5 1 D4 0 H 7 B7 5 A6 4 D5 0 H 7 B8 5 A7 4 D6 0 H 7 B9 5 A8 4 D7 0 H 4 B10 1 A9 2 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 O 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 H 15 B15 14 A14 1 D13 0 C 15 B16 14 A15 16 D14 0 H 17 B17 15 A16 14 D15 0 H 17 B18 15 A17 14 D16 0 H 17 B19 15 A18 14 D17 0 H 15 B20 14 A19 16 D18 0 Cl 1 B21 2 A20 3 D19 0 Variables: B1 1.09793 B2 1.09605 B3 1.52806 B4 1.44828 B5 1.08688 B6 1.50564 B7 1.09235 B8 1.09317 B9 1.09994 B10 1.09607 B11 1.09619 B12 2.20016 B13 3.40992 B14 1.37058 B15 1.11871 B16 1.54321 B17 1.0982 B18 1.10017 B19 1.09805 B20 1.12416 B21 3.56784 A1 107.7988 A2 111.79417 A3 118.54589 A4 114.18251 A5 118.72589 A6 112.18641 A7 112.16502 A8 106.20842 A9 111.4283 A10 107.85468 A11 144.39354 A12 161.85253 A13 130.62458 A14 112.52331 A15 113.47952 A16 110.25275 A17 112.46104 A18 110.12756 A19 112.71272 A20 58.97315 D1 -123.37563 D2 65.06214 D3 -168.58255 D4 52.6617 D5 175.94925 D6 -61.14279 D7 56.45869 D8 -66.48935 D9 115.33308 D10 -121.20371 D11 -111.83889 D12 -16.87273 D13 133.52279 D14 121.8924 D15 60.35755 D16 -178.78331 D17 -58.00415 D18 -116.74169 D19 -96.68384 Add virtual bond connecting atoms O14 and H13 Dist= 2.80D+00. Add virtual bond connecting atoms Cl22 and C5 Dist= 4.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0979 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.096 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5281 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0962 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4483 calculate D2E/DX2 analytically ! ! R6 R(4,11) 1.0961 calculate D2E/DX2 analytically ! ! R7 R(4,13) 1.2303 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.5056 calculate D2E/DX2 analytically ! ! R10 R(5,22) 2.2267 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0923 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0932 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0999 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.4802 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.3706 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.1187 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.5432 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1242 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1002 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0981 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.7988 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.7942 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 107.8547 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.8925 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 107.101 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 110.1943 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.5459 calculate D2E/DX2 analytically ! ! A8 A(1,4,11) 111.4283 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 105.2993 calculate D2E/DX2 analytically ! ! A10 A(5,4,11) 111.5802 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 101.5039 calculate D2E/DX2 analytically ! ! A12 A(11,4,13) 107.1677 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 114.1825 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 118.7259 calculate D2E/DX2 analytically ! ! A15 A(4,5,22) 111.3106 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 113.8675 calculate D2E/DX2 analytically ! ! A17 A(6,5,22) 92.4247 calculate D2E/DX2 analytically ! ! A18 A(7,5,22) 102.2363 calculate D2E/DX2 analytically ! ! A19 A(5,7,8) 112.1864 calculate D2E/DX2 analytically ! ! A20 A(5,7,9) 112.165 calculate D2E/DX2 analytically ! ! A21 A(5,7,10) 106.2084 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 108.87 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 109.4089 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 107.8614 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 103.4206 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 112.5233 calculate D2E/DX2 analytically ! ! A27 A(14,15,17) 113.4795 calculate D2E/DX2 analytically ! ! A28 A(14,15,21) 112.7127 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 107.1576 calculate D2E/DX2 analytically ! ! A30 A(16,15,21) 103.6218 calculate D2E/DX2 analytically ! ! A31 A(17,15,21) 106.6515 calculate D2E/DX2 analytically ! ! A32 A(15,17,18) 110.2527 calculate D2E/DX2 analytically ! ! A33 A(15,17,19) 112.461 calculate D2E/DX2 analytically ! ! A34 A(15,17,20) 110.1276 calculate D2E/DX2 analytically ! ! A35 A(18,17,19) 108.2075 calculate D2E/DX2 analytically ! ! A36 A(18,17,20) 107.4174 calculate D2E/DX2 analytically ! ! A37 A(19,17,20) 108.2136 calculate D2E/DX2 analytically ! ! A38 L(4,13,14,8,-1) 176.9134 calculate D2E/DX2 analytically ! ! A39 L(4,13,14,8,-2) 175.8464 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 65.0621 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,11) -66.4893 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) 177.6555 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -55.9668 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,11) 172.4817 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) 56.6265 calculate D2E/DX2 analytically ! ! D7 D(12,1,4,5) -175.0102 calculate D2E/DX2 analytically ! ! D8 D(12,1,4,11) 53.4383 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,13) -62.4169 calculate D2E/DX2 analytically ! ! D10 D(1,4,5,6) -168.5825 calculate D2E/DX2 analytically ! ! D11 D(1,4,5,7) 52.6617 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,22) -65.5824 calculate D2E/DX2 analytically ! ! D13 D(11,4,5,6) -37.0986 calculate D2E/DX2 analytically ! ! D14 D(11,4,5,7) -175.8544 calculate D2E/DX2 analytically ! ! D15 D(11,4,5,22) 65.9015 calculate D2E/DX2 analytically ! ! D16 D(13,4,5,6) 76.7564 calculate D2E/DX2 analytically ! ! D17 D(13,4,5,7) -61.9993 calculate D2E/DX2 analytically ! ! D18 D(13,4,5,22) 179.7566 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,15) 177.6874 calculate D2E/DX2 analytically ! ! D20 D(5,4,14,15) -59.2415 calculate D2E/DX2 analytically ! ! D21 D(11,4,14,15) 58.4789 calculate D2E/DX2 analytically ! ! D22 D(4,5,7,8) 175.9492 calculate D2E/DX2 analytically ! ! D23 D(4,5,7,9) -61.1428 calculate D2E/DX2 analytically ! ! D24 D(4,5,7,10) 56.4587 calculate D2E/DX2 analytically ! ! D25 D(6,5,7,8) 37.0706 calculate D2E/DX2 analytically ! ! D26 D(6,5,7,9) 159.9786 calculate D2E/DX2 analytically ! ! D27 D(6,5,7,10) -82.4199 calculate D2E/DX2 analytically ! ! D28 D(22,5,7,8) -61.168 calculate D2E/DX2 analytically ! ! D29 D(22,5,7,9) 61.74 calculate D2E/DX2 analytically ! ! D30 D(22,5,7,10) 179.3415 calculate D2E/DX2 analytically ! ! D31 D(13,14,15,16) 134.0235 calculate D2E/DX2 analytically ! ! D32 D(13,14,15,17) -104.0841 calculate D2E/DX2 analytically ! ! D33 D(13,14,15,21) 17.2819 calculate D2E/DX2 analytically ! ! D34 D(14,15,17,18) 60.3576 calculate D2E/DX2 analytically ! ! D35 D(14,15,17,19) -178.7833 calculate D2E/DX2 analytically ! ! D36 D(14,15,17,20) -58.0041 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,18) -174.8083 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,19) -53.9491 calculate D2E/DX2 analytically ! ! D39 D(16,15,17,20) 66.83 calculate D2E/DX2 analytically ! ! D40 D(21,15,17,18) -64.3448 calculate D2E/DX2 analytically ! ! D41 D(21,15,17,19) 56.5144 calculate D2E/DX2 analytically ! ! D42 D(21,15,17,20) 177.2935 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= 112 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.097932 3 1 0 1.043584 0.000000 -0.335034 4 6 0 -0.780542 1.184851 -0.567329 5 6 0 -0.280265 2.522424 -0.326208 6 1 0 -0.979699 3.312877 -0.585620 7 6 0 1.149893 2.834576 -0.678586 8 1 0 1.393462 3.887515 -0.519799 9 1 0 1.856992 2.219373 -0.115953 10 1 0 1.263821 2.589826 -1.744876 11 1 0 -1.849529 1.106838 -0.338072 12 1 0 -0.446449 -0.943061 -0.336098 13 1 0 -0.663647 1.095651 -1.788810 14 8 0 -0.395087 0.985847 -3.240307 15 6 0 -1.130641 2.009600 -3.778247 16 1 0 -0.552928 2.603343 -4.530057 17 6 0 -2.427168 1.537909 -4.469640 18 1 0 -3.078204 1.026263 -3.748246 19 1 0 -2.993404 2.370094 -4.913740 20 1 0 -2.190958 0.819868 -5.266096 21 1 0 -1.433879 2.775030 -3.012811 22 17 0 -0.355849 3.036592 1.839004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097932 0.000000 3 H 1.096045 1.772698 0.000000 4 C 1.528064 2.187741 2.187526 0.000000 5 C 2.558824 2.910213 2.848732 1.448281 0.000000 6 H 3.503985 3.843086 3.889938 2.137403 1.086885 7 C 3.133298 3.537385 2.857298 2.541762 1.505643 8 H 4.162295 4.435264 3.907599 3.468854 2.168482 9 H 2.896115 3.138081 2.373867 2.868896 2.168851 10 H 3.368833 4.047962 2.956917 2.745905 2.097943 11 H 2.181775 2.589972 3.097613 1.096074 2.113437 12 H 1.096195 1.773449 1.763396 2.166355 3.469481 13 H 2.200163 3.158189 2.495707 1.230299 2.078910 14 O 3.409923 4.466352 3.388551 2.707949 3.296396 15 C 4.426285 5.393882 4.541086 3.333583 3.592033 16 H 5.254002 6.225543 5.188879 4.215108 4.213459 17 C 5.313567 6.265314 5.613043 4.250183 4.769328 18 H 4.957611 5.832152 5.449071 3.927166 4.666616 19 H 6.222753 7.121658 6.548219 5.019247 5.331958 20 H 5.762313 6.780364 5.953975 4.919441 5.563447 21 H 4.339796 5.162848 4.583568 2.989297 2.934701 22 Cl 3.567836 3.145903 3.988201 3.065901 2.226707 6 7 8 9 10 6 H 0.000000 7 C 2.184622 0.000000 8 H 2.442629 1.092346 0.000000 9 H 3.076224 1.093170 1.777822 0.000000 10 H 2.626797 1.099935 1.789307 1.772703 0.000000 11 H 2.384217 3.478155 4.275767 3.876258 3.724420 12 H 4.296466 4.115356 5.172377 3.918583 4.170249 13 H 2.542370 2.746887 3.692776 3.227200 2.439185 14 O 3.578296 3.516700 4.361164 4.044136 2.749734 15 C 3.451693 3.935648 4.529365 4.731000 3.194482 16 H 4.030404 4.217452 4.638933 5.043755 3.325356 17 C 4.509023 5.371108 5.976546 6.145975 4.706832 18 H 4.431087 5.528980 6.213327 6.242854 5.031045 19 H 4.865847 5.942994 6.391703 6.824062 5.311680 20 H 5.439587 6.022092 6.692224 6.698395 5.240920 21 H 2.527215 3.482532 3.930215 4.419318 2.986561 22 Cl 2.518794 2.940464 3.057468 3.063718 3.958173 11 12 13 14 15 11 H 0.000000 12 H 2.484094 0.000000 13 H 1.873789 2.512746 0.000000 14 O 3.248540 3.486797 1.480211 0.000000 15 C 3.628579 4.586363 2.238582 1.370581 0.000000 16 H 4.636102 5.493416 3.130468 2.074768 1.118705 17 C 4.193965 5.211970 3.239205 2.438316 1.543210 18 H 3.625662 4.737840 3.110353 2.731072 2.181938 19 H 4.882725 6.198289 4.100873 3.386410 2.211150 20 H 4.948166 5.518706 3.807920 2.712292 2.180236 21 H 3.179600 4.686578 2.216247 2.081350 1.124157 22 Cl 3.270274 4.536178 4.125897 5.477819 5.762684 16 17 18 19 20 16 H 0.000000 17 C 2.156751 0.000000 18 H 3.078219 1.098198 0.000000 19 H 2.481439 1.100173 1.780857 0.000000 20 H 2.530945 1.098053 1.770218 1.780807 0.000000 21 H 1.762835 2.153937 2.510549 2.491911 3.077844 22 Cl 6.386821 6.807012 6.532228 7.280142 7.665765 21 22 21 H 0.000000 22 Cl 4.977014 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762534 2.108176 0.014681 2 1 0 1.798128 2.289352 -0.301822 3 1 0 0.724782 2.200435 1.106184 4 6 0 0.253986 0.747664 -0.460046 5 6 0 0.879754 -0.447428 0.066915 6 1 0 0.605146 -1.360688 -0.454492 7 6 0 0.990549 -0.608070 1.559858 8 1 0 1.413829 -1.575210 1.840382 9 1 0 1.587919 0.185248 2.016822 10 1 0 -0.033302 -0.529015 1.953986 11 1 0 0.169741 0.710507 -1.552246 12 1 0 0.139679 2.910121 -0.398331 13 1 0 -0.884642 0.649696 -0.004453 14 8 0 -2.203868 0.555326 0.660198 15 6 0 -2.704610 -0.636728 0.205494 16 1 0 -3.142086 -1.258665 1.026049 17 6 0 -3.795883 -0.473705 -0.873415 18 1 0 -3.390385 0.052711 -1.747770 19 1 0 -4.200911 -1.439345 -1.210865 20 1 0 -4.626364 0.129146 -0.482785 21 1 0 -1.911873 -1.300431 -0.235862 22 17 0 3.003723 -0.602702 -0.583371 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4945204 0.6036747 0.5758344 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 447.1227088454 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.71D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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= 8916528. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 394. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1351 3. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1489 932. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.02423 SCF Done: E(RB3LYP) = -772.717097007 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 308 NBasis= 308 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 308 NOA= 38 NOB= 38 NVA= 270 NVB= 270 **** Warning!!: The largest alpha MO coefficient is 0.47185156D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1150692421. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 1.49D-14 1.45D-09 XBig12= 1.17D-01 1.21D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.49D-14 1.45D-09 XBig12= 6.08D-03 1.97D-02. 63 vectors produced by pass 2 Test12= 1.49D-14 1.45D-09 XBig12= 8.81D-05 1.52D-03. 63 vectors produced by pass 3 Test12= 1.49D-14 1.45D-09 XBig12= 4.11D-07 7.03D-05. 63 vectors produced by pass 4 Test12= 1.49D-14 1.45D-09 XBig12= 7.96D-10 2.89D-06. 50 vectors produced by pass 5 Test12= 1.49D-14 1.45D-09 XBig12= 1.20D-12 1.42D-07. 10 vectors produced by pass 6 Test12= 1.49D-14 1.45D-09 XBig12= 1.38D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 375 with 69 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.48147 -19.02062 -10.22342 -10.17622 -10.16046 Alpha occ. eigenvalues -- -10.14975 -10.14213 -10.13595 -9.39531 -7.15657 Alpha occ. eigenvalues -- -7.15191 -7.15190 -0.91226 -0.80824 -0.73872 Alpha occ. eigenvalues -- -0.71550 -0.69991 -0.64413 -0.56189 -0.53919 Alpha occ. eigenvalues -- -0.46910 -0.45328 -0.42253 -0.41149 -0.40279 Alpha occ. eigenvalues -- -0.39599 -0.38313 -0.35909 -0.35533 -0.34612 Alpha occ. eigenvalues -- -0.33439 -0.33244 -0.31568 -0.28366 -0.27046 Alpha occ. eigenvalues -- -0.26998 -0.19749 -0.18480 Alpha virt. eigenvalues -- -0.03208 0.00920 0.02281 0.02725 0.02942 Alpha virt. eigenvalues -- 0.04471 0.04874 0.05343 0.06186 0.06585 Alpha virt. eigenvalues -- 0.07449 0.08221 0.08345 0.09092 0.09652 Alpha virt. eigenvalues -- 0.10159 0.11054 0.11162 0.11446 0.11992 Alpha virt. eigenvalues -- 0.12597 0.13082 0.14197 0.14868 0.15536 Alpha virt. eigenvalues -- 0.16306 0.17329 0.18340 0.19250 0.19475 Alpha virt. eigenvalues -- 0.20230 0.21114 0.22393 0.22545 0.23240 Alpha virt. eigenvalues -- 0.23758 0.24488 0.24907 0.25634 0.25928 Alpha virt. eigenvalues -- 0.26129 0.27297 0.27983 0.28449 0.30785 Alpha virt. eigenvalues -- 0.31051 0.31685 0.31883 0.33722 0.35334 Alpha virt. eigenvalues -- 0.37431 0.39587 0.40371 0.41250 0.42967 Alpha virt. eigenvalues -- 0.43170 0.43569 0.45060 0.46277 0.47839 Alpha virt. eigenvalues -- 0.48202 0.48764 0.49769 0.50584 0.51083 Alpha virt. eigenvalues -- 0.51817 0.52823 0.53931 0.54174 0.55661 Alpha virt. eigenvalues -- 0.56429 0.58012 0.58643 0.59223 0.60870 Alpha virt. eigenvalues -- 0.60998 0.62040 0.63280 0.63983 0.64809 Alpha virt. eigenvalues -- 0.65753 0.66036 0.67271 0.68614 0.69629 Alpha virt. eigenvalues -- 0.70146 0.71105 0.71449 0.72478 0.74434 Alpha virt. eigenvalues -- 0.75408 0.75842 0.77130 0.78582 0.80964 Alpha virt. eigenvalues -- 0.84421 0.85269 0.87877 0.89724 0.91021 Alpha virt. eigenvalues -- 0.92107 0.94045 0.98917 1.00151 1.00382 Alpha virt. eigenvalues -- 1.01125 1.03860 1.07252 1.08612 1.09808 Alpha virt. eigenvalues -- 1.11475 1.13289 1.14167 1.15118 1.16909 Alpha virt. eigenvalues -- 1.18595 1.21579 1.22412 1.23191 1.26988 Alpha virt. eigenvalues -- 1.28977 1.29634 1.31401 1.31764 1.35521 Alpha virt. eigenvalues -- 1.37415 1.39753 1.42126 1.42989 1.43289 Alpha virt. eigenvalues -- 1.45097 1.46986 1.48170 1.50395 1.51071 Alpha virt. eigenvalues -- 1.60027 1.62222 1.67440 1.73241 1.74492 Alpha virt. eigenvalues -- 1.75722 1.78787 1.79917 1.81265 1.82683 Alpha virt. eigenvalues -- 1.84109 1.86333 1.89207 1.91422 1.92831 Alpha virt. eigenvalues -- 1.94992 1.98073 2.03384 2.05825 2.12124 Alpha virt. eigenvalues -- 2.15463 2.17529 2.19217 2.21355 2.21966 Alpha virt. eigenvalues -- 2.22524 2.24193 2.26855 2.28033 2.29890 Alpha virt. eigenvalues -- 2.31421 2.33420 2.33698 2.34138 2.35203 Alpha virt. eigenvalues -- 2.37096 2.38184 2.39744 2.40272 2.40616 Alpha virt. eigenvalues -- 2.43027 2.44834 2.46111 2.47081 2.48712 Alpha virt. eigenvalues -- 2.51414 2.52604 2.53429 2.54244 2.56371 Alpha virt. eigenvalues -- 2.57804 2.67058 2.68626 2.69755 2.70627 Alpha virt. eigenvalues -- 2.71986 2.72936 2.74653 2.76692 2.79764 Alpha virt. eigenvalues -- 2.80571 2.82690 2.84259 2.87287 2.89949 Alpha virt. eigenvalues -- 2.93806 2.99845 3.01884 3.08331 3.18715 Alpha virt. eigenvalues -- 3.21535 3.22046 3.25685 3.26080 3.27998 Alpha virt. eigenvalues -- 3.28516 3.31121 3.32820 3.35335 3.36454 Alpha virt. eigenvalues -- 3.39904 3.40771 3.42650 3.43368 3.47237 Alpha virt. eigenvalues -- 3.49214 3.50097 3.51131 3.53512 3.56174 Alpha virt. eigenvalues -- 3.58585 3.59425 3.60348 3.61055 3.62228 Alpha virt. eigenvalues -- 3.64353 3.65979 3.70428 3.72416 3.73768 Alpha virt. eigenvalues -- 3.76814 3.96878 4.02443 4.17278 4.19961 Alpha virt. eigenvalues -- 4.23265 4.23431 4.24236 4.24749 4.26348 Alpha virt. eigenvalues -- 4.26925 4.43082 4.44252 4.50359 4.70338 Alpha virt. eigenvalues -- 5.17850 5.30876 5.76675 6.94738 7.11536 Alpha virt. eigenvalues -- 7.16174 7.17134 7.46983 9.83560 23.83043 Alpha virt. eigenvalues -- 23.92956 23.94401 24.01070 24.03268 24.04528 Alpha virt. eigenvalues -- 25.94884 25.97256 26.62701 50.05295 215.83429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.325229 0.437564 0.427256 -0.051535 -0.090781 0.005107 2 H 0.437564 0.575076 -0.036591 -0.040127 -0.036263 -0.000189 3 H 0.427256 -0.036591 0.577318 -0.058131 -0.004592 -0.000271 4 C -0.051535 -0.040127 -0.058131 6.122789 0.034139 -0.046178 5 C -0.090781 -0.036263 -0.004592 0.034139 5.521051 0.448149 6 H 0.005107 -0.000189 -0.000271 -0.046178 0.448149 0.561467 7 C 0.008602 -0.007017 0.008177 -0.101110 0.083284 -0.037009 8 H 0.001864 -0.000012 0.000054 0.021566 -0.032232 -0.008665 9 H 0.005162 0.001221 -0.002877 -0.027816 -0.016073 0.005514 10 H -0.009068 -0.000157 0.000879 0.017090 -0.078248 -0.000078 11 H -0.031460 -0.005002 0.007915 0.363014 -0.016862 -0.010901 12 H 0.405175 -0.032198 -0.029083 -0.052172 0.027121 -0.000209 13 H -0.035850 0.006119 -0.007101 0.371762 -0.020851 -0.003455 14 O -0.038880 -0.002056 0.002102 0.059632 -0.124749 -0.000079 15 C 0.018966 0.000561 -0.000277 -0.054733 0.071957 -0.003254 16 H -0.001795 -0.000002 0.000015 0.000853 -0.007907 0.000156 17 C -0.009332 -0.000296 0.000314 0.015866 -0.026467 0.001461 18 H -0.000224 -0.000002 0.000003 0.001877 0.000876 0.000010 19 H -0.000183 0.000000 -0.000000 -0.000941 0.001698 0.000005 20 H 0.000402 -0.000000 -0.000000 -0.000646 -0.000672 -0.000002 21 H 0.007590 0.000039 -0.000088 -0.021162 0.029141 0.002721 22 Cl 0.103930 0.017877 -0.003398 -0.096669 -0.277452 -0.051850 7 8 9 10 11 12 1 C 0.008602 0.001864 0.005162 -0.009068 -0.031460 0.405175 2 H -0.007017 -0.000012 0.001221 -0.000157 -0.005002 -0.032198 3 H 0.008177 0.000054 -0.002877 0.000879 0.007915 -0.029083 4 C -0.101110 0.021566 -0.027816 0.017090 0.363014 -0.052172 5 C 0.083284 -0.032232 -0.016073 -0.078248 -0.016862 0.027121 6 H -0.037009 -0.008665 0.005514 -0.000078 -0.010901 -0.000209 7 C 5.383992 0.391482 0.418184 0.428869 0.016254 0.001676 8 H 0.391482 0.548537 -0.030284 -0.022981 -0.000249 -0.000011 9 H 0.418184 -0.030284 0.541354 -0.027827 -0.000451 -0.000077 10 H 0.428869 -0.022981 -0.027827 0.514840 0.000250 -0.000018 11 H 0.016254 -0.000249 -0.000451 0.000250 0.613311 -0.005961 12 H 0.001676 -0.000011 -0.000077 -0.000018 -0.005961 0.572188 13 H -0.025838 0.000607 0.000689 -0.006522 -0.018781 -0.004872 14 O 0.017824 0.000008 -0.001793 0.013083 -0.001386 0.001674 15 C -0.006609 0.000401 0.000638 -0.008204 0.004154 -0.001541 16 H 0.006206 -0.000116 -0.000035 0.000409 -0.000111 0.000008 17 C -0.000966 -0.000054 -0.000405 0.004432 -0.000133 0.000628 18 H -0.000043 -0.000001 -0.000001 0.000019 -0.000000 0.000003 19 H 0.000178 -0.000001 0.000000 -0.000022 -0.000023 0.000000 20 H -0.000124 0.000000 0.000000 -0.000004 0.000014 0.000001 21 H -0.005121 0.000168 0.000165 -0.001625 -0.000042 -0.000017 22 Cl 0.060181 -0.002847 -0.000819 0.008114 -0.008033 -0.001999 13 14 15 16 17 18 1 C -0.035850 -0.038880 0.018966 -0.001795 -0.009332 -0.000224 2 H 0.006119 -0.002056 0.000561 -0.000002 -0.000296 -0.000002 3 H -0.007101 0.002102 -0.000277 0.000015 0.000314 0.000003 4 C 0.371762 0.059632 -0.054733 0.000853 0.015866 0.001877 5 C -0.020851 -0.124749 0.071957 -0.007907 -0.026467 0.000876 6 H -0.003455 -0.000079 -0.003254 0.000156 0.001461 0.000010 7 C -0.025838 0.017824 -0.006609 0.006206 -0.000966 -0.000043 8 H 0.000607 0.000008 0.000401 -0.000116 -0.000054 -0.000001 9 H 0.000689 -0.001793 0.000638 -0.000035 -0.000405 -0.000001 10 H -0.006522 0.013083 -0.008204 0.000409 0.004432 0.000019 11 H -0.018781 -0.001386 0.004154 -0.000111 -0.000133 -0.000000 12 H -0.004872 0.001674 -0.001541 0.000008 0.000628 0.000003 13 H 0.320548 -0.002651 0.006095 0.000156 -0.007282 0.000703 14 O -0.002651 8.985479 0.088489 -0.051222 -0.041239 0.006043 15 C 0.006095 0.088489 5.069601 0.361333 0.050754 -0.092756 16 H 0.000156 -0.051222 0.361333 0.753222 -0.025886 0.011273 17 C -0.007282 -0.041239 0.050754 -0.025886 5.296029 0.453979 18 H 0.000703 0.006043 -0.092756 0.011273 0.453979 0.603077 19 H -0.000162 0.009102 -0.016310 -0.001925 0.380877 -0.033554 20 H -0.000032 -0.006955 -0.034514 -0.012315 0.417514 -0.038306 21 H -0.000591 -0.105720 0.485885 -0.078355 -0.094663 -0.013769 22 Cl 0.012848 -0.015030 0.004680 -0.000661 -0.003926 -0.000082 19 20 21 22 1 C -0.000183 0.000402 0.007590 0.103930 2 H 0.000000 -0.000000 0.000039 0.017877 3 H -0.000000 -0.000000 -0.000088 -0.003398 4 C -0.000941 -0.000646 -0.021162 -0.096669 5 C 0.001698 -0.000672 0.029141 -0.277452 6 H 0.000005 -0.000002 0.002721 -0.051850 7 C 0.000178 -0.000124 -0.005121 0.060181 8 H -0.000001 0.000000 0.000168 -0.002847 9 H 0.000000 0.000000 0.000165 -0.000819 10 H -0.000022 -0.000004 -0.001625 0.008114 11 H -0.000023 0.000014 -0.000042 -0.008033 12 H 0.000000 0.000001 -0.000017 -0.001999 13 H -0.000162 -0.000032 -0.000591 0.012848 14 O 0.009102 -0.006955 -0.105720 -0.015030 15 C -0.016310 -0.034514 0.485885 0.004680 16 H -0.001925 -0.012315 -0.078355 -0.000661 17 C 0.380877 0.417514 -0.094663 -0.003926 18 H -0.033554 -0.038306 -0.013769 -0.000082 19 H 0.600164 -0.033926 -0.000691 0.000038 20 H -0.033926 0.597289 0.009834 0.000008 21 H -0.000691 0.009834 0.745918 0.005275 22 Cl 0.000038 0.000008 0.005275 17.863043 Mulliken charges: 1 1 C -0.477740 2 H 0.121454 3 H 0.118376 4 C -0.457370 5 C 0.515733 6 H 0.137549 7 C -0.641071 8 H 0.132765 9 H 0.135532 10 H 0.166768 11 H 0.094484 12 H 0.119685 13 H 0.414460 14 O -0.791673 15 C 0.054686 16 H 0.046699 17 C -0.411206 18 H 0.100876 19 H 0.095674 20 H 0.102434 21 H 0.035111 22 Cl -0.613227 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.118225 4 C 0.051574 5 C 0.653282 7 C -0.206005 14 O -0.791673 15 C 0.136496 17 C -0.112222 22 Cl -0.613227 APT charges: 1 1 C -1.211035 2 H 0.408541 3 H 0.290591 4 C -0.544593 5 C -0.064342 6 H 0.336720 7 C -1.155320 8 H 0.477829 9 H 0.392074 10 H 0.236303 11 H 0.300124 12 H 0.422987 13 H 0.359130 14 O -0.715545 15 C -0.470913 16 H 0.376542 17 C -1.210046 18 H 0.127631 19 H 0.521002 20 H 0.555995 21 H 0.033209 22 Cl -0.466883 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.088916 4 C 0.114661 5 C 0.272378 7 C -0.049114 14 O -0.715545 15 C -0.061162 17 C -0.005419 22 Cl -0.466883 Electronic spatial extent (au): = 2100.2136 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3186 Y= -1.1073 Z= 0.0275 Tot= 1.1526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.2029 YY= -67.4853 ZZ= -67.3051 XY= 9.4128 XZ= 10.3464 YZ= -3.0849 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.5385 YY= 14.1791 ZZ= 14.3593 XY= 9.4128 XZ= 10.3464 YZ= -3.0849 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.4803 YYY= -1.9509 ZZZ= 2.5038 XYY= 3.2532 XXY= 5.9219 XXZ= 10.4132 XZZ= 5.7925 YZZ= -0.0905 YYZ= -0.1392 XYZ= 1.0672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2634.1287 YYYY= -473.6105 ZZZZ= -343.1497 XXXY= 67.6012 XXXZ= 43.2170 YYYX= -2.8647 YYYZ= -4.3771 ZZZX= 7.4934 ZZZY= -3.6892 XXYY= -479.7527 XXZZ= -462.1098 YYZZ= -134.4290 XXYZ= -20.3867 YYXZ= 8.9228 ZZXY= 4.1258 N-N= 4.471227088454D+02 E-N=-2.728157539713D+03 KE= 7.700251004763D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 241.288 -24.160 153.061 -20.370 4.198 144.105 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 0.001069891 -0.000961484 0.000318089 2 1 -0.000084498 -0.000015774 -0.002159152 3 1 -0.002195021 -0.000119776 0.000831610 4 6 -0.001079978 -0.000177931 0.000619129 5 6 0.000945746 -0.000032134 -0.002512824 6 1 0.001334747 -0.001504170 0.001435466 7 6 -0.000272487 0.000126764 0.001549751 8 1 -0.000795745 -0.002188758 -0.000374203 9 1 -0.001436593 0.001161665 -0.001284992 10 1 0.000332588 0.001528766 0.002239625 11 1 0.002207722 0.000346071 -0.000644271 12 1 0.000827379 0.002092677 0.000775405 13 1 0.000894399 0.001735150 0.005243488 14 8 0.001137263 -0.003217368 0.000119116 15 6 -0.005508884 0.008139347 -0.006538163 16 1 -0.001008606 -0.002882338 0.002907574 17 6 -0.000630514 -0.001327041 -0.000141603 18 1 0.001233243 0.001249443 -0.001345117 19 1 0.001709335 -0.001139280 0.001249602 20 1 -0.000397056 0.001787287 0.001231788 21 1 0.001930072 -0.003865045 -0.001104053 22 17 -0.000213003 -0.000736073 -0.002416263 ------------------------------------------------------------------- Cartesian Forces: Max 0.008139347 RMS 0.002142760 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005310982 RMS 0.001545177 Search for a saddle point. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03111 0.00140 0.00222 0.00253 0.00319 Eigenvalues --- 0.00448 0.00658 0.01479 0.02369 0.02941 Eigenvalues --- 0.03850 0.04092 0.04268 0.04352 0.04407 Eigenvalues --- 0.04473 0.04492 0.04725 0.04967 0.05074 Eigenvalues --- 0.05695 0.05779 0.05943 0.08623 0.09176 Eigenvalues --- 0.10098 0.11047 0.11196 0.11540 0.11756 Eigenvalues --- 0.11937 0.12230 0.12385 0.13178 0.14255 Eigenvalues --- 0.14783 0.15434 0.15764 0.16775 0.19279 Eigenvalues --- 0.20211 0.23273 0.25007 0.25678 0.26751 Eigenvalues --- 0.28117 0.29184 0.31827 0.31908 0.31954 Eigenvalues --- 0.32215 0.32326 0.32413 0.32827 0.33224 Eigenvalues --- 0.33432 0.33983 0.34710 0.36932 0.40322 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D11 1 0.65630 -0.57672 -0.30906 0.13216 0.11907 D13 A38 A18 D26 D25 1 -0.09966 -0.08542 0.08524 0.07928 0.07840 RFO step: Lambda0=1.738495166D-04 Lambda=-2.14855063D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07637479 RMS(Int)= 0.00244469 Iteration 2 RMS(Cart)= 0.00454569 RMS(Int)= 0.00019898 Iteration 3 RMS(Cart)= 0.00002349 RMS(Int)= 0.00019866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07479 -0.00216 0.00000 -0.00654 -0.00654 2.06825 R2 2.07123 -0.00235 0.00000 -0.00718 -0.00718 2.06404 R3 2.88762 -0.00107 0.00000 -0.00560 -0.00560 2.88203 R4 2.07151 -0.00237 0.00000 -0.00734 -0.00734 2.06417 R5 2.73685 -0.00180 0.00000 -0.01851 -0.01851 2.71834 R6 2.07128 -0.00231 0.00000 -0.00725 -0.00725 2.06403 R7 2.32493 -0.00170 0.00000 -0.00569 -0.00570 2.31923 R8 2.05391 -0.00230 0.00000 -0.00713 -0.00713 2.04679 R9 2.84525 -0.00240 0.00000 -0.01151 -0.01151 2.83374 R10 4.20787 -0.00251 0.00000 0.04894 0.04894 4.25681 R11 2.06423 -0.00237 0.00000 -0.00732 -0.00732 2.05691 R12 2.06579 -0.00224 0.00000 -0.00698 -0.00698 2.05881 R13 2.07858 -0.00248 0.00000 -0.00598 -0.00598 2.07260 R14 2.79719 0.00338 0.00000 0.00013 0.00013 2.79732 R15 2.59002 0.00436 0.00000 0.02167 0.02167 2.61170 R16 2.11405 -0.00400 0.00000 -0.01741 -0.01741 2.09664 R17 2.91624 -0.00224 0.00000 -0.01418 -0.01418 2.90206 R18 2.12435 -0.00391 0.00000 -0.01776 -0.01776 2.10659 R19 2.07529 -0.00220 0.00000 -0.00744 -0.00744 2.06785 R20 2.07903 -0.00225 0.00000 -0.00668 -0.00668 2.07234 R21 2.07502 -0.00215 0.00000 -0.00673 -0.00673 2.06829 A1 1.88144 -0.00006 0.00000 0.00056 0.00056 1.88201 A2 1.95118 -0.00010 0.00000 -0.00365 -0.00365 1.94753 A3 1.88242 0.00003 0.00000 -0.00029 -0.00029 1.88213 A4 1.95289 0.00032 0.00000 0.00362 0.00362 1.95651 A5 1.86926 0.00001 0.00000 0.00125 0.00125 1.87052 A6 1.92325 -0.00019 0.00000 -0.00139 -0.00139 1.92186 A7 2.06902 -0.00057 0.00000 0.00721 0.00681 2.07582 A8 1.94479 0.00080 0.00000 0.00522 0.00501 1.94980 A9 1.83782 -0.00026 0.00000 0.00745 0.00731 1.84513 A10 1.94744 -0.00074 0.00000 -0.00253 -0.00208 1.94536 A11 1.77158 0.00164 0.00000 0.01081 0.01082 1.78240 A12 1.87043 -0.00084 0.00000 -0.03248 -0.03244 1.83799 A13 1.99286 -0.00117 0.00000 0.00678 0.00604 1.99890 A14 2.07216 0.00393 0.00000 0.02718 0.02671 2.09886 A15 1.94274 -0.00181 0.00000 -0.01882 -0.01854 1.92419 A16 1.98736 -0.00131 0.00000 0.00554 0.00479 1.99215 A17 1.61312 0.00035 0.00000 -0.02355 -0.02355 1.58957 A18 1.78436 -0.00111 0.00000 -0.01710 -0.01681 1.76755 A19 1.95802 -0.00061 0.00000 -0.00607 -0.00604 1.95198 A20 1.95765 0.00003 0.00000 0.00290 0.00286 1.96051 A21 1.85369 0.00128 0.00000 0.01778 0.01775 1.87144 A22 1.90014 0.00020 0.00000 0.00289 0.00289 1.90303 A23 1.90955 -0.00061 0.00000 -0.01560 -0.01556 1.89398 A24 1.88254 -0.00028 0.00000 -0.00222 -0.00231 1.88023 A25 1.80503 0.00195 0.00000 0.01905 0.01905 1.82408 A26 1.96390 -0.00150 0.00000 -0.01428 -0.01432 1.94958 A27 1.98059 0.00284 0.00000 0.00551 0.00554 1.98613 A28 1.96721 -0.00252 0.00000 -0.02404 -0.02406 1.94315 A29 1.87025 -0.00002 0.00000 0.00863 0.00860 1.87885 A30 1.80854 0.00062 0.00000 0.01509 0.01484 1.82338 A31 1.86142 0.00054 0.00000 0.01221 0.01218 1.87360 A32 1.92427 0.00021 0.00000 0.00446 0.00444 1.92871 A33 1.96282 -0.00138 0.00000 -0.01498 -0.01499 1.94783 A34 1.92209 0.00025 0.00000 0.00382 0.00379 1.92588 A35 1.88858 0.00040 0.00000 0.00107 0.00106 1.88964 A36 1.87479 0.00023 0.00000 0.00640 0.00636 1.88115 A37 1.88868 0.00036 0.00000 0.00005 0.00004 1.88872 A38 3.08772 0.00531 0.00000 0.09035 0.09039 3.17812 A39 3.06910 0.00072 0.00000 0.02279 0.02259 3.09169 D1 1.13555 -0.00073 0.00000 -0.00162 -0.00155 1.13400 D2 -1.16046 0.00011 0.00000 -0.01065 -0.01077 -1.17123 D3 3.10067 0.00085 0.00000 0.02093 0.02098 3.12165 D4 -0.97680 -0.00080 0.00000 -0.00231 -0.00224 -0.97905 D5 3.01037 0.00004 0.00000 -0.01135 -0.01146 2.99891 D6 0.98832 0.00078 0.00000 0.02024 0.02029 1.00861 D7 -3.05450 -0.00089 0.00000 -0.00529 -0.00523 -3.05973 D8 0.93267 -0.00006 0.00000 -0.01433 -0.01444 0.91823 D9 -1.08938 0.00069 0.00000 0.01726 0.01731 -1.07207 D10 -2.94232 0.00080 0.00000 0.00297 0.00309 -2.93923 D11 0.91912 -0.00048 0.00000 -0.05123 -0.05132 0.86780 D12 -1.14463 -0.00037 0.00000 -0.03240 -0.03231 -1.17694 D13 -0.64749 0.00065 0.00000 0.01548 0.01543 -0.63206 D14 -3.06924 -0.00064 0.00000 -0.03873 -0.03898 -3.10822 D15 1.15020 -0.00052 0.00000 -0.01989 -0.01997 1.13023 D16 1.33965 0.00025 0.00000 -0.01711 -0.01694 1.32271 D17 -1.08209 -0.00103 0.00000 -0.07132 -0.07135 -1.15345 D18 3.13734 -0.00092 0.00000 -0.05248 -0.05234 3.08500 D19 3.10123 -0.00009 0.00000 0.05406 0.05399 -3.12796 D20 -1.03396 0.00079 0.00000 0.08697 0.08792 -0.94604 D21 1.02065 0.00080 0.00000 0.08094 0.08006 1.10071 D22 3.07089 0.00087 0.00000 0.05895 0.05904 3.12994 D23 -1.06714 0.00069 0.00000 0.06037 0.06045 -1.00669 D24 0.98539 0.00115 0.00000 0.07014 0.07028 1.05567 D25 0.64700 -0.00046 0.00000 0.00446 0.00438 0.65139 D26 2.79215 -0.00063 0.00000 0.00588 0.00579 2.79795 D27 -1.43850 -0.00017 0.00000 0.01565 0.01562 -1.42288 D28 -1.06758 0.00005 0.00000 0.03768 0.03763 -1.02995 D29 1.07757 -0.00012 0.00000 0.03911 0.03904 1.11661 D30 3.13010 0.00033 0.00000 0.04887 0.04887 -3.10422 D31 2.33915 -0.00121 0.00000 -0.08668 -0.08658 2.25257 D32 -1.81661 -0.00024 0.00000 -0.08203 -0.08203 -1.89864 D33 0.30163 0.00070 0.00000 -0.08004 -0.08014 0.22148 D34 1.05344 -0.00010 0.00000 -0.00718 -0.00717 1.04627 D35 -3.12036 -0.00037 0.00000 -0.01282 -0.01283 -3.13318 D36 -1.01236 -0.00067 0.00000 -0.02016 -0.02017 -1.03254 D37 -3.05098 -0.00011 0.00000 -0.01536 -0.01539 -3.06637 D38 -0.94159 -0.00038 0.00000 -0.02100 -0.02105 -0.96264 D39 1.16640 -0.00068 0.00000 -0.02834 -0.02839 1.13801 D40 -1.12303 0.00083 0.00000 0.01088 0.01094 -1.11209 D41 0.98636 0.00056 0.00000 0.00524 0.00528 0.99165 D42 3.09436 0.00026 0.00000 -0.00210 -0.00206 3.09229 Item Value Threshold Converged? Maximum Force 0.005311 0.000450 NO RMS Force 0.001545 0.000300 NO Maximum Displacement 0.248771 0.001800 NO RMS Displacement 0.075909 0.001200 NO Predicted change in Energy=-1.080300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037686 0.006878 -0.003359 2 1 0 0.024185 0.012285 1.091015 3 1 0 1.081509 0.005005 -0.324959 4 6 0 -0.738211 1.186522 -0.579869 5 6 0 -0.255481 2.520423 -0.341301 6 1 0 -0.953144 3.305270 -0.606664 7 6 0 1.180889 2.862275 -0.603278 8 1 0 1.394042 3.907770 -0.388155 9 1 0 1.866104 2.235416 -0.033639 10 1 0 1.368975 2.680448 -1.668393 11 1 0 -1.807886 1.105912 -0.374251 12 1 0 -0.404822 -0.933764 -0.338803 13 1 0 -0.634311 1.088967 -1.798851 14 8 0 -0.491177 0.887340 -3.258333 15 6 0 -1.168531 1.951470 -3.823027 16 1 0 -0.548658 2.478692 -4.577193 17 6 0 -2.489289 1.556439 -4.499739 18 1 0 -3.169572 1.098986 -3.774924 19 1 0 -2.991798 2.424954 -4.942206 20 1 0 -2.306339 0.825756 -5.293807 21 1 0 -1.405003 2.731322 -3.062371 22 17 0 -0.439669 3.037044 1.843514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094471 0.000000 3 H 1.092245 1.767193 0.000000 4 C 1.525103 2.179894 2.184570 0.000000 5 C 2.553049 2.901810 2.848708 1.438484 0.000000 6 H 3.496442 3.831585 3.887277 2.129791 1.083114 7 C 3.133705 3.511558 2.872513 2.547870 1.499551 8 H 4.147858 4.386258 3.915769 3.462434 2.155888 9 H 2.882778 3.098358 2.382265 2.860245 2.162638 10 H 3.419451 4.067172 3.007565 2.803022 2.103721 11 H 2.179809 2.588341 3.092415 1.092236 2.100450 12 H 1.092311 1.767324 1.758027 2.159832 3.457415 13 H 2.201428 3.153440 2.508261 1.227285 2.077747 14 O 3.413174 4.466334 3.443332 2.706419 3.351356 15 C 4.452669 5.415794 4.592155 3.359820 3.644144 16 H 5.231980 6.208051 5.182477 4.205263 4.246232 17 C 5.385552 6.321273 5.708444 4.309117 4.817860 18 H 5.069902 5.921011 5.583077 4.015913 4.722519 19 H 6.278302 7.163581 6.615660 5.063828 5.353959 20 H 5.844129 6.845365 6.069645 4.981002 5.621853 21 H 4.342983 5.165884 4.594450 2.998972 2.961436 22 Cl 3.580602 3.151283 4.026105 3.063714 2.252607 6 7 8 9 10 6 H 0.000000 7 C 2.179531 0.000000 8 H 2.433112 1.088472 0.000000 9 H 3.069381 1.089477 1.773497 0.000000 10 H 2.628671 1.096772 1.773685 1.765676 0.000000 11 H 2.371028 3.474196 4.254755 3.858755 3.774442 12 H 4.282735 4.122419 5.165152 3.910745 4.239893 13 H 2.536723 2.805168 3.748324 3.268393 2.561833 14 O 3.618169 3.707491 4.573288 4.215771 3.033695 15 C 3.496306 4.088536 4.710864 4.863033 3.407755 16 H 4.075775 4.350916 4.833673 5.151130 3.489862 17 C 4.535877 5.509793 6.124879 6.275069 4.915904 18 H 4.451754 5.665249 6.339247 6.375478 5.247562 19 H 4.871139 6.035633 6.494130 6.908630 5.458889 20 H 5.472516 6.189445 6.874376 6.860450 5.485566 21 H 2.562048 3.570872 4.046000 4.485452 3.104951 22 Cl 2.517733 2.939991 3.016788 3.079432 3.966340 11 12 13 14 15 11 H 0.000000 12 H 2.475909 0.000000 13 H 1.845819 2.505164 0.000000 14 O 3.177959 3.442025 1.480280 0.000000 15 C 3.608018 4.587772 2.264198 1.382050 0.000000 16 H 4.597271 5.443299 3.107710 2.067631 1.109492 17 C 4.205583 5.278210 3.309723 2.445656 1.535705 18 H 3.663170 4.856218 3.214423 2.735957 2.175594 19 H 4.899769 6.258175 4.150095 3.384198 2.191130 20 H 4.952673 5.591399 3.883255 2.727959 2.173714 21 H 3.167059 4.674510 2.210832 2.067304 1.114758 22 Cl 3.243420 4.531118 4.135180 5.536490 5.815445 16 17 18 19 20 16 H 0.000000 17 C 2.150023 0.000000 18 H 3.068618 1.094260 0.000000 19 H 2.470842 1.096636 1.775483 0.000000 20 H 2.516977 1.094492 1.768285 1.775081 0.000000 21 H 1.758362 2.149895 2.507181 2.479024 3.069673 22 Cl 6.445861 6.828616 6.540282 7.275577 7.701662 21 22 21 H 0.000000 22 Cl 5.009296 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771161 2.102152 -0.130457 2 1 0 1.798395 2.248157 -0.478795 3 1 0 0.750402 2.302330 0.943087 4 6 0 0.259034 0.704761 -0.463568 5 6 0 0.885607 -0.432179 0.156118 6 1 0 0.607043 -1.387594 -0.271342 7 6 0 1.097070 -0.462620 1.640372 8 1 0 1.569975 -1.388346 1.963115 9 1 0 1.690747 0.380810 1.991275 10 1 0 0.108658 -0.394002 2.110736 11 1 0 0.146874 0.561543 -1.540549 12 1 0 0.144367 2.856477 -0.611359 13 1 0 -0.879769 0.650942 -0.009191 14 8 0 -2.255457 0.672487 0.536930 15 6 0 -2.753336 -0.589095 0.271248 16 1 0 -3.188050 -1.057951 1.177984 17 6 0 -3.827652 -0.612896 -0.825871 18 1 0 -3.422689 -0.229409 -1.767331 19 1 0 -4.203066 -1.628216 -1.001373 20 1 0 -4.674139 0.020791 -0.543360 21 1 0 -1.942752 -1.287297 -0.042044 22 17 0 2.996845 -0.664051 -0.594315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4434622 0.5928694 0.5656824 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 445.0136586366 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.74D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262064/Gau-1051260.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998930 0.046075 -0.003888 -0.000488 Ang= 5.30 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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= 9114147. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1502 743. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 1360. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 1325 816. Error on total polarization charges = 0.02439 SCF Done: E(RB3LYP) = -772.718355679 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0034 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 0.000093363 -0.000050677 -0.000028366 2 1 -0.000029204 0.000029736 -0.000014160 3 1 0.000046266 0.000042255 -0.000022215 4 6 0.000067527 -0.000235037 0.000311836 5 6 0.000188188 0.000302384 -0.000550167 6 1 -0.000054015 0.000028469 0.000002300 7 6 0.000175569 0.000097470 0.000287092 8 1 -0.000030425 0.000037526 0.000245158 9 1 -0.000002234 -0.000055627 0.000010639 10 1 -0.000022980 0.000180760 0.000145059 11 1 0.000031481 -0.000061172 0.000045526 12 1 0.000007421 -0.000014531 0.000033974 13 1 0.000173884 0.000425467 0.000365062 14 8 -0.000573795 -0.001210249 -0.000525308 15 6 0.000167763 0.000293049 -0.000294249 16 1 0.000131636 0.000031266 -0.000039550 17 6 -0.000057112 -0.000058725 -0.000156386 18 1 -0.000077672 0.000065237 0.000085439 19 1 -0.000017201 0.000005460 0.000041185 20 1 -0.000018311 0.000172022 -0.000091290 21 1 -0.000108629 0.000010796 0.000135915 22 17 -0.000091521 -0.000035879 0.000012505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210249 RMS 0.000234319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001868685 RMS 0.000339559 Search for a saddle point. Step number 2 out of a maximum of 112 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 --- -0.03070 0.00139 0.00220 0.00292 0.00326 Eigenvalues --- 0.00443 0.00629 0.01456 0.02367 0.02834 Eigenvalues --- 0.03853 0.04085 0.04267 0.04350 0.04402 Eigenvalues --- 0.04451 0.04473 0.04725 0.04917 0.05077 Eigenvalues --- 0.05607 0.05708 0.05940 0.08596 0.09112 Eigenvalues --- 0.10102 0.11024 0.11164 0.11538 0.11755 Eigenvalues --- 0.11931 0.12228 0.12379 0.13148 0.14247 Eigenvalues --- 0.14781 0.15424 0.15763 0.16771 0.19147 Eigenvalues --- 0.20202 0.23251 0.25001 0.25677 0.26749 Eigenvalues --- 0.28116 0.29183 0.31827 0.31908 0.31954 Eigenvalues --- 0.32210 0.32325 0.32413 0.32827 0.33224 Eigenvalues --- 0.33434 0.33986 0.34707 0.36921 0.40303 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D11 1 0.65655 -0.57626 -0.31068 0.13122 0.11730 D13 A38 A18 D26 D25 1 -0.09986 -0.09209 0.08514 0.08387 0.08182 RFO step: Lambda0=1.273715733D-06 Lambda=-5.26739119D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08558503 RMS(Int)= 0.00353835 Iteration 2 RMS(Cart)= 0.00827009 RMS(Int)= 0.00007947 Iteration 3 RMS(Cart)= 0.00007319 RMS(Int)= 0.00007482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06825 -0.00001 0.00000 -0.00042 -0.00042 2.06783 R2 2.06404 0.00006 0.00000 0.00017 0.00017 2.06422 R3 2.88203 0.00005 0.00000 -0.00010 -0.00010 2.88192 R4 2.06417 -0.00001 0.00000 -0.00026 -0.00026 2.06391 R5 2.71834 0.00061 0.00000 0.00014 0.00015 2.71849 R6 2.06403 -0.00002 0.00000 -0.00000 -0.00000 2.06402 R7 2.31923 0.00047 0.00000 -0.01198 -0.01198 2.30725 R8 2.04679 0.00006 0.00000 -0.00055 -0.00055 2.04623 R9 2.83374 0.00006 0.00000 -0.00127 -0.00127 2.83247 R10 4.25681 0.00001 0.00000 0.02770 0.02770 4.28451 R11 2.05691 0.00008 0.00000 -0.00001 -0.00001 2.05691 R12 2.05881 0.00003 0.00000 -0.00020 -0.00020 2.05861 R13 2.07260 -0.00017 0.00000 0.00009 0.00009 2.07269 R14 2.79732 0.00087 0.00000 0.02885 0.02885 2.82617 R15 2.61170 0.00050 0.00000 0.00056 0.00056 2.61226 R16 2.09664 0.00011 0.00000 0.00138 0.00138 2.09801 R17 2.90206 0.00016 0.00000 0.00027 0.00027 2.90233 R18 2.10659 0.00012 0.00000 0.00120 0.00120 2.10779 R19 2.06785 0.00008 0.00000 0.00016 0.00016 2.06801 R20 2.07234 -0.00001 0.00000 0.00008 0.00008 2.07242 R21 2.06829 -0.00005 0.00000 -0.00010 -0.00010 2.06819 A1 1.88201 0.00004 0.00000 0.00099 0.00099 1.88300 A2 1.94753 -0.00006 0.00000 -0.00112 -0.00112 1.94641 A3 1.88213 -0.00001 0.00000 0.00063 0.00063 1.88276 A4 1.95651 -0.00006 0.00000 -0.00074 -0.00074 1.95577 A5 1.87052 0.00001 0.00000 0.00029 0.00029 1.87081 A6 1.92186 0.00008 0.00000 0.00007 0.00007 1.92193 A7 2.07582 -0.00039 0.00000 -0.00263 -0.00280 2.07302 A8 1.94980 0.00040 0.00000 0.00042 0.00030 1.95010 A9 1.84513 -0.00032 0.00000 0.00121 0.00113 1.84626 A10 1.94536 -0.00028 0.00000 -0.00321 -0.00299 1.94237 A11 1.78240 0.00100 0.00000 0.02266 0.02270 1.80510 A12 1.83799 -0.00038 0.00000 -0.01851 -0.01849 1.81950 A13 1.99890 -0.00036 0.00000 0.00457 0.00439 2.00329 A14 2.09886 0.00103 0.00000 0.00908 0.00895 2.10781 A15 1.92419 -0.00048 0.00000 -0.01410 -0.01405 1.91014 A16 1.99215 -0.00030 0.00000 0.00477 0.00459 1.99674 A17 1.58957 0.00014 0.00000 -0.00713 -0.00710 1.58247 A18 1.76755 -0.00035 0.00000 -0.00738 -0.00733 1.76022 A19 1.95198 -0.00016 0.00000 -0.00253 -0.00254 1.94944 A20 1.96051 -0.00004 0.00000 -0.00168 -0.00168 1.95883 A21 1.87144 0.00013 0.00000 0.00897 0.00897 1.88041 A22 1.90303 0.00002 0.00000 0.00021 0.00021 1.90324 A23 1.89398 0.00004 0.00000 -0.00356 -0.00356 1.89042 A24 1.88023 0.00002 0.00000 -0.00136 -0.00136 1.87887 A25 1.82408 -0.00020 0.00000 -0.00503 -0.00503 1.81905 A26 1.94958 -0.00019 0.00000 0.00184 0.00184 1.95142 A27 1.98613 0.00058 0.00000 0.00024 0.00023 1.98637 A28 1.94315 -0.00022 0.00000 -0.00076 -0.00076 1.94239 A29 1.87885 -0.00010 0.00000 -0.00001 -0.00001 1.87884 A30 1.82338 0.00009 0.00000 0.00005 0.00005 1.82343 A31 1.87360 -0.00020 0.00000 -0.00146 -0.00146 1.87213 A32 1.92871 -0.00001 0.00000 0.00032 0.00032 1.92903 A33 1.94783 -0.00004 0.00000 -0.00126 -0.00126 1.94656 A34 1.92588 0.00007 0.00000 0.00047 0.00047 1.92635 A35 1.88964 -0.00003 0.00000 -0.00100 -0.00100 1.88864 A36 1.88115 0.00007 0.00000 0.00184 0.00184 1.88299 A37 1.88872 -0.00006 0.00000 -0.00030 -0.00030 1.88842 A38 3.17812 0.00187 0.00000 0.04259 0.04260 3.22072 A39 3.09169 0.00031 0.00000 0.00337 0.00328 3.09497 D1 1.13400 -0.00041 0.00000 -0.02165 -0.02161 1.11238 D2 -1.17123 -0.00003 0.00000 -0.01443 -0.01447 -1.18570 D3 3.12165 0.00041 0.00000 0.00654 0.00655 3.12820 D4 -0.97905 -0.00038 0.00000 -0.02161 -0.02157 -1.00062 D5 2.99891 0.00000 0.00000 -0.01439 -0.01443 2.98449 D6 1.00861 0.00044 0.00000 0.00659 0.00659 1.01520 D7 -3.05973 -0.00041 0.00000 -0.02154 -0.02150 -3.08123 D8 0.91823 -0.00002 0.00000 -0.01432 -0.01436 0.90387 D9 -1.07207 0.00041 0.00000 0.00666 0.00666 -1.06541 D10 -2.93923 0.00012 0.00000 -0.01067 -0.01063 -2.94986 D11 0.86780 -0.00029 0.00000 -0.04008 -0.04008 0.82771 D12 -1.17694 -0.00014 0.00000 -0.02462 -0.02460 -1.20154 D13 -0.63206 0.00003 0.00000 -0.01628 -0.01631 -0.64837 D14 -3.10822 -0.00037 0.00000 -0.04569 -0.04576 3.12920 D15 1.13023 -0.00023 0.00000 -0.03023 -0.03027 1.09996 D16 1.32271 -0.00000 0.00000 -0.02712 -0.02708 1.29564 D17 -1.15345 -0.00041 0.00000 -0.05653 -0.05653 -1.20997 D18 3.08500 -0.00026 0.00000 -0.04107 -0.04104 3.04396 D19 -3.12796 0.00026 0.00000 0.15111 0.15109 -2.97687 D20 -0.94604 0.00050 0.00000 0.16753 0.16795 -0.77809 D21 1.10071 0.00052 0.00000 0.16803 0.16762 1.26832 D22 3.12994 0.00036 0.00000 0.03861 0.03863 -3.11462 D23 -1.00669 0.00024 0.00000 0.03574 0.03576 -0.97093 D24 1.05567 0.00033 0.00000 0.03878 0.03881 1.09447 D25 0.65139 -0.00002 0.00000 0.00938 0.00936 0.66075 D26 2.79795 -0.00014 0.00000 0.00651 0.00649 2.80443 D27 -1.42288 -0.00005 0.00000 0.00956 0.00954 -1.41335 D28 -1.02995 0.00006 0.00000 0.01969 0.01969 -1.01026 D29 1.11661 -0.00005 0.00000 0.01682 0.01682 1.13343 D30 -3.10422 0.00003 0.00000 0.01986 0.01986 -3.08435 D31 2.25257 -0.00020 0.00000 -0.07433 -0.07433 2.17825 D32 -1.89864 -0.00005 0.00000 -0.07274 -0.07274 -1.97139 D33 0.22148 -0.00005 0.00000 -0.07507 -0.07507 0.14642 D34 1.04627 -0.00000 0.00000 -0.00145 -0.00145 1.04482 D35 -3.13318 -0.00008 0.00000 -0.00334 -0.00334 -3.13652 D36 -1.03254 -0.00012 0.00000 -0.00424 -0.00424 -1.03678 D37 -3.06637 0.00008 0.00000 0.00108 0.00108 -3.06529 D38 -0.96264 0.00000 0.00000 -0.00081 -0.00081 -0.96345 D39 1.13801 -0.00005 0.00000 -0.00171 -0.00171 1.13630 D40 -1.11209 0.00004 0.00000 0.00044 0.00044 -1.11165 D41 0.99165 -0.00003 0.00000 -0.00145 -0.00145 0.99020 D42 3.09229 -0.00008 0.00000 -0.00235 -0.00235 3.08995 Item Value Threshold Converged? Maximum Force 0.001869 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.296664 0.001800 NO RMS Displacement 0.084995 0.001200 NO Predicted change in Energy=-2.943314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099343 0.012174 0.006612 2 1 0 0.121573 0.044280 1.100165 3 1 0 1.131542 0.026814 -0.350529 4 6 0 -0.722580 1.160004 -0.570189 5 6 0 -0.274468 2.509740 -0.353704 6 1 0 -0.991673 3.274833 -0.623423 7 6 0 1.155739 2.890237 -0.591127 8 1 0 1.337770 3.937421 -0.356540 9 1 0 1.847031 2.272405 -0.019173 10 1 0 1.371226 2.732883 -1.654995 11 1 0 -1.784705 1.052897 -0.339119 12 1 0 -0.331943 -0.945799 -0.291928 13 1 0 -0.664622 1.033194 -1.783147 14 8 0 -0.617599 0.747883 -3.250471 15 6 0 -1.162685 1.876486 -3.833585 16 1 0 -0.477756 2.325055 -4.583418 17 6 0 -2.511276 1.627361 -4.525005 18 1 0 -3.248171 1.255974 -3.806222 19 1 0 -2.906617 2.544379 -4.978309 20 1 0 -2.402231 0.875966 -5.313237 21 1 0 -1.320617 2.684863 -3.081464 22 17 0 -0.497780 3.036365 1.840215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094250 0.000000 3 H 1.092336 1.767726 0.000000 4 C 1.525047 2.178880 2.184064 0.000000 5 C 2.550960 2.889477 2.853383 1.438561 0.000000 6 H 3.497457 3.827082 3.890006 2.132546 1.082821 7 C 3.123541 3.468348 2.873615 2.553865 1.498879 8 H 4.131966 4.331013 3.916046 3.464785 2.153507 9 H 2.857223 3.032271 2.380000 2.853761 2.160786 10 H 3.432328 4.047360 3.013617 2.834568 2.109848 11 H 2.179971 2.592826 3.091517 1.092234 2.098433 12 H 1.092175 1.767443 1.758181 2.159730 3.456569 13 H 2.197581 3.147942 2.508266 1.220945 2.091821 14 O 3.415240 4.468721 3.462529 2.713812 3.407806 15 C 4.451459 5.417397 4.562504 3.369984 3.646849 16 H 5.172121 6.153393 5.078297 4.186082 4.238621 17 C 5.473547 6.409413 5.766986 4.365596 4.814733 18 H 5.224040 6.074209 5.712664 4.106060 4.725962 19 H 6.348015 7.236593 6.637862 5.110581 5.321314 20 H 5.941784 6.942119 6.151186 5.039684 5.638578 21 H 4.323860 5.151564 4.531701 2.998224 2.926733 22 Cl 3.586695 3.143858 4.063427 3.062893 2.267263 6 7 8 9 10 6 H 0.000000 7 C 2.181820 0.000000 8 H 2.436505 1.088467 0.000000 9 H 3.070541 1.089372 1.773539 0.000000 10 H 2.634605 1.096818 1.771444 1.764750 0.000000 11 H 2.376285 3.476426 4.250957 3.844356 3.809696 12 H 4.284726 4.125274 5.161197 3.896045 4.276849 13 H 2.544969 2.860635 3.805169 3.309932 2.655192 14 O 3.664259 3.847924 4.729848 4.340491 3.231284 15 C 3.505675 4.112945 4.752849 4.874924 3.449693 16 H 4.104600 4.350416 4.874664 5.122473 3.487223 17 C 4.499522 5.524242 6.125980 6.301860 4.953076 18 H 4.392924 5.692282 6.334139 6.429304 5.305457 19 H 4.813066 5.989134 6.427763 6.874894 5.420323 20 H 5.453310 6.246179 6.923074 6.930612 5.574034 21 H 2.549163 3.517996 4.007634 4.425126 3.046825 22 Cl 2.523948 2.943960 3.001146 3.088543 3.975144 11 12 13 14 15 11 H 0.000000 12 H 2.471342 0.000000 13 H 1.827619 2.500165 0.000000 14 O 3.151371 3.420985 1.495545 0.000000 15 C 3.643693 4.604211 2.272335 1.382348 0.000000 16 H 4.619585 5.397836 3.089553 2.069728 1.110221 17 C 4.287138 5.411985 3.358713 2.446207 1.535845 18 H 3.768789 5.069759 3.288950 2.736224 2.176013 19 H 5.000529 6.385332 4.185605 3.384143 2.190382 20 H 5.015425 5.728740 3.937708 2.730626 2.174140 21 H 3.224770 4.684089 2.200901 2.067532 1.115393 22 Cl 3.215559 4.520084 4.143583 5.582705 5.829187 16 17 18 19 20 16 H 0.000000 17 C 2.150672 0.000000 18 H 3.069555 1.094346 0.000000 19 H 2.470508 1.096678 1.774947 0.000000 20 H 2.517160 1.094438 1.769496 1.774876 0.000000 21 H 1.759472 2.149370 2.506484 2.476521 3.069659 22 Cl 6.462926 6.823158 6.528146 7.248229 7.711429 21 22 21 H 0.000000 22 Cl 5.002353 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803106 2.099180 -0.190857 2 1 0 1.844324 2.209475 -0.508795 3 1 0 0.748754 2.346569 0.871707 4 6 0 0.275169 0.698031 -0.480393 5 6 0 0.877738 -0.421739 0.192276 6 1 0 0.588072 -1.391660 -0.192235 7 6 0 1.118761 -0.388653 1.671279 8 1 0 1.604232 -1.298200 2.020284 9 1 0 1.716050 0.471163 1.972431 10 1 0 0.143822 -0.306386 2.166996 11 1 0 0.183816 0.513937 -1.553119 12 1 0 0.208589 2.842694 -0.726192 13 1 0 -0.876227 0.686513 -0.074364 14 8 0 -2.302481 0.790728 0.363350 15 6 0 -2.765605 -0.511161 0.324801 16 1 0 -3.193668 -0.825690 1.299699 17 6 0 -3.831221 -0.758527 -0.753203 18 1 0 -3.430490 -0.536287 -1.746993 19 1 0 -4.175414 -1.799776 -0.747431 20 1 0 -4.697977 -0.111102 -0.587764 21 1 0 -1.934272 -1.231449 0.139948 22 17 0 2.989561 -0.717554 -0.577905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4031481 0.5909669 0.5593607 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 443.8010972731 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.66D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262064/Gau-1051260.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999448 0.033209 -0.000209 0.001074 Ang= 3.81 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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= 9177003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 51. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1184 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 51. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1130 995. Error on total polarization charges = 0.02451 SCF Done: E(RB3LYP) = -772.718705055 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0034 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 0.000121152 -0.000040444 0.000171400 2 1 -0.000002990 -0.000016410 0.000059959 3 1 -0.000036208 -0.000008106 0.000002242 4 6 -0.000057469 -0.000229524 0.000018725 5 6 -0.000025528 0.000084425 0.000035023 6 1 -0.000052667 0.000044904 -0.000038939 7 6 0.000184393 0.000096266 0.000103334 8 1 0.000001422 -0.000034745 0.000029595 9 1 -0.000011558 0.000016060 0.000018059 10 1 -0.000132411 0.000116630 -0.000024027 11 1 0.000014495 0.000046409 0.000073999 12 1 -0.000010899 -0.000009797 -0.000050151 13 1 0.000075094 0.000026672 0.000033807 14 8 -0.000290885 -0.000113371 -0.000290567 15 6 0.000220946 0.000082392 -0.000025480 16 1 -0.000041755 -0.000078615 0.000106515 17 6 0.000118074 0.000151756 0.000035458 18 1 0.000015660 -0.000059681 0.000005551 19 1 0.000016062 -0.000023597 -0.000007022 20 1 -0.000100512 0.000029747 -0.000036336 21 1 0.000006342 -0.000057230 -0.000026070 22 17 -0.000010758 -0.000023740 -0.000195075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290885 RMS 0.000094107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432345 RMS 0.000115104 Search for a saddle point. Step number 3 out of a maximum of 112 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 --- -0.03071 0.00143 0.00175 0.00287 0.00297 Eigenvalues --- 0.00441 0.00646 0.01456 0.02366 0.02820 Eigenvalues --- 0.03853 0.04085 0.04267 0.04347 0.04401 Eigenvalues --- 0.04444 0.04473 0.04723 0.04915 0.05077 Eigenvalues --- 0.05607 0.05706 0.05940 0.08588 0.09104 Eigenvalues --- 0.10102 0.11018 0.11158 0.11535 0.11754 Eigenvalues --- 0.11930 0.12226 0.12378 0.13145 0.14244 Eigenvalues --- 0.14777 0.15421 0.15763 0.16761 0.19132 Eigenvalues --- 0.20186 0.23245 0.25000 0.25677 0.26748 Eigenvalues --- 0.28115 0.29181 0.31827 0.31907 0.31953 Eigenvalues --- 0.32210 0.32325 0.32413 0.32827 0.33224 Eigenvalues --- 0.33433 0.33986 0.34706 0.36910 0.40303 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D11 1 -0.65798 0.57494 0.31120 -0.13125 -0.11532 D13 A38 D26 A18 D25 1 0.10056 0.09135 -0.08454 -0.08427 -0.08257 RFO step: Lambda0=1.754879659D-06 Lambda=-1.21133544D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07708677 RMS(Int)= 0.00227169 Iteration 2 RMS(Cart)= 0.00405371 RMS(Int)= 0.00000991 Iteration 3 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06783 0.00006 0.00000 -0.00010 -0.00010 2.06773 R2 2.06422 -0.00003 0.00000 -0.00017 -0.00017 2.06405 R3 2.88192 0.00017 0.00000 0.00057 0.00057 2.88249 R4 2.06391 0.00002 0.00000 0.00017 0.00017 2.06408 R5 2.71849 0.00026 0.00000 0.00003 0.00003 2.71852 R6 2.06402 -0.00000 0.00000 -0.00002 -0.00002 2.06401 R7 2.30725 0.00020 0.00000 -0.00099 -0.00099 2.30626 R8 2.04623 0.00008 0.00000 -0.00021 -0.00021 2.04602 R9 2.83247 0.00008 0.00000 -0.00022 -0.00022 2.83225 R10 4.28451 -0.00019 0.00000 0.01818 0.01818 4.30268 R11 2.05691 -0.00003 0.00000 -0.00024 -0.00024 2.05666 R12 2.05861 -0.00001 0.00000 -0.00010 -0.00010 2.05851 R13 2.07269 -0.00002 0.00000 0.00030 0.00030 2.07299 R14 2.82617 0.00023 0.00000 0.00783 0.00783 2.83400 R15 2.61226 -0.00008 0.00000 -0.00087 -0.00087 2.61139 R16 2.09801 -0.00013 0.00000 -0.00055 -0.00055 2.09746 R17 2.90233 -0.00005 0.00000 -0.00089 -0.00089 2.90144 R18 2.10779 -0.00006 0.00000 0.00004 0.00004 2.10782 R19 2.06801 0.00002 0.00000 0.00000 0.00000 2.06802 R20 2.07242 -0.00002 0.00000 -0.00012 -0.00012 2.07230 R21 2.06819 -0.00001 0.00000 0.00017 0.00017 2.06836 A1 1.88300 -0.00000 0.00000 0.00086 0.00086 1.88386 A2 1.94641 0.00003 0.00000 -0.00038 -0.00038 1.94603 A3 1.88276 0.00001 0.00000 0.00077 0.00077 1.88353 A4 1.95577 -0.00000 0.00000 -0.00012 -0.00012 1.95565 A5 1.87081 0.00000 0.00000 -0.00027 -0.00027 1.87054 A6 1.92193 -0.00005 0.00000 -0.00080 -0.00080 1.92113 A7 2.07302 0.00013 0.00000 0.00016 0.00014 2.07316 A8 1.95010 0.00000 0.00000 -0.00031 -0.00031 1.94979 A9 1.84626 0.00008 0.00000 0.00099 0.00098 1.84723 A10 1.94237 -0.00015 0.00000 -0.00285 -0.00284 1.93953 A11 1.80510 -0.00007 0.00000 0.00714 0.00714 1.81223 A12 1.81950 0.00000 0.00000 -0.00493 -0.00492 1.81458 A13 2.00329 -0.00014 0.00000 0.00217 0.00213 2.00543 A14 2.10781 0.00038 0.00000 0.00526 0.00523 2.11303 A15 1.91014 -0.00011 0.00000 -0.00591 -0.00589 1.90425 A16 1.99674 -0.00017 0.00000 0.00120 0.00116 1.99790 A17 1.58247 0.00004 0.00000 -0.00477 -0.00476 1.57771 A18 1.76022 -0.00009 0.00000 -0.00374 -0.00373 1.75650 A19 1.94944 0.00000 0.00000 -0.00090 -0.00090 1.94854 A20 1.95883 0.00003 0.00000 -0.00027 -0.00027 1.95856 A21 1.88041 -0.00013 0.00000 0.00201 0.00201 1.88242 A22 1.90324 -0.00002 0.00000 0.00005 0.00005 1.90329 A23 1.89042 0.00001 0.00000 -0.00154 -0.00154 1.88888 A24 1.87887 0.00010 0.00000 0.00067 0.00067 1.87954 A25 1.81905 -0.00040 0.00000 -0.00576 -0.00576 1.81329 A26 1.95142 -0.00010 0.00000 0.00027 0.00027 1.95169 A27 1.98637 0.00025 0.00000 -0.00029 -0.00029 1.98608 A28 1.94239 -0.00010 0.00000 -0.00020 -0.00020 1.94219 A29 1.87884 0.00000 0.00000 0.00166 0.00166 1.88051 A30 1.82343 0.00003 0.00000 -0.00038 -0.00038 1.82305 A31 1.87213 -0.00009 0.00000 -0.00108 -0.00108 1.87105 A32 1.92903 -0.00004 0.00000 -0.00050 -0.00050 1.92853 A33 1.94656 -0.00001 0.00000 0.00007 0.00007 1.94663 A34 1.92635 0.00016 0.00000 0.00143 0.00143 1.92778 A35 1.88864 0.00003 0.00000 0.00032 0.00032 1.88896 A36 1.88299 -0.00006 0.00000 -0.00116 -0.00116 1.88183 A37 1.88842 -0.00007 0.00000 -0.00021 -0.00021 1.88820 A38 3.22072 0.00002 0.00000 0.00386 0.00386 3.22457 A39 3.09497 0.00038 0.00000 0.00508 0.00507 3.10004 D1 1.11238 -0.00004 0.00000 -0.00071 -0.00070 1.11168 D2 -1.18570 0.00006 0.00000 0.00384 0.00384 -1.18186 D3 3.12820 0.00001 0.00000 0.00924 0.00924 3.13744 D4 -1.00062 -0.00006 0.00000 -0.00146 -0.00146 -1.00208 D5 2.98449 0.00004 0.00000 0.00309 0.00309 2.98757 D6 1.01520 -0.00001 0.00000 0.00849 0.00848 1.02368 D7 -3.08123 -0.00003 0.00000 -0.00051 -0.00051 -3.08174 D8 0.90387 0.00007 0.00000 0.00403 0.00403 0.90791 D9 -1.06541 0.00002 0.00000 0.00943 0.00943 -1.05598 D10 -2.94986 0.00008 0.00000 0.00710 0.00710 -2.94276 D11 0.82771 0.00005 0.00000 -0.00714 -0.00714 0.82057 D12 -1.20154 0.00001 0.00000 -0.00074 -0.00074 -1.20228 D13 -0.64837 0.00006 0.00000 0.00368 0.00369 -0.64468 D14 3.12920 0.00002 0.00000 -0.01055 -0.01055 3.11865 D15 1.09996 -0.00002 0.00000 -0.00416 -0.00415 1.09580 D16 1.29564 -0.00004 0.00000 0.00051 0.00051 1.29615 D17 -1.20997 -0.00007 0.00000 -0.01372 -0.01373 -1.22371 D18 3.04396 -0.00012 0.00000 -0.00733 -0.00733 3.03663 D19 -2.97687 0.00021 0.00000 0.12760 0.12758 -2.84928 D20 -0.77809 0.00043 0.00000 0.13357 0.13359 -0.64450 D21 1.26832 0.00016 0.00000 0.13015 0.13014 1.39847 D22 -3.11462 0.00003 0.00000 0.02330 0.02330 -3.09132 D23 -0.97093 0.00003 0.00000 0.02250 0.02251 -0.94843 D24 1.09447 0.00009 0.00000 0.02445 0.02445 1.11893 D25 0.66075 -0.00001 0.00000 0.00880 0.00879 0.66954 D26 2.80443 -0.00001 0.00000 0.00800 0.00800 2.81243 D27 -1.41335 0.00005 0.00000 0.00995 0.00994 -1.40340 D28 -1.01026 0.00003 0.00000 0.01564 0.01564 -0.99462 D29 1.13343 0.00003 0.00000 0.01485 0.01484 1.14827 D30 -3.08435 0.00009 0.00000 0.01679 0.01679 -3.06756 D31 2.17825 -0.00003 0.00000 -0.01595 -0.01595 2.16230 D32 -1.97139 0.00008 0.00000 -0.01375 -0.01375 -1.98513 D33 0.14642 0.00006 0.00000 -0.01552 -0.01552 0.13090 D34 1.04482 -0.00004 0.00000 -0.00249 -0.00249 1.04233 D35 -3.13652 -0.00004 0.00000 -0.00238 -0.00238 -3.13890 D36 -1.03678 -0.00004 0.00000 -0.00164 -0.00164 -1.03842 D37 -3.06529 0.00001 0.00000 -0.00108 -0.00108 -3.06637 D38 -0.96345 0.00000 0.00000 -0.00098 -0.00098 -0.96442 D39 1.13630 0.00001 0.00000 -0.00024 -0.00024 1.13606 D40 -1.11165 -0.00001 0.00000 -0.00125 -0.00125 -1.11290 D41 0.99020 -0.00001 0.00000 -0.00114 -0.00114 0.98906 D42 3.08995 -0.00000 0.00000 -0.00040 -0.00040 3.08954 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.283021 0.001800 NO RMS Displacement 0.077457 0.001200 NO Predicted change in Energy=-6.306818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139699 0.008987 0.022713 2 1 0 0.183362 0.060465 1.114824 3 1 0 1.163156 0.046110 -0.356977 4 6 0 -0.726311 1.123715 -0.555296 5 6 0 -0.312832 2.489027 -0.369659 6 1 0 -1.057898 3.230371 -0.629556 7 6 0 1.101080 2.911420 -0.631806 8 1 0 1.256557 3.962247 -0.395007 9 1 0 1.820101 2.311400 -0.075391 10 1 0 1.302589 2.767088 -1.700414 11 1 0 -1.779360 0.992668 -0.296701 12 1 0 -0.270941 -0.965257 -0.251636 13 1 0 -0.699297 0.972694 -1.766034 14 8 0 -0.695146 0.656178 -3.231934 15 6 0 -1.129168 1.826293 -3.825289 16 1 0 -0.403372 2.201965 -4.576308 17 6 0 -2.494688 1.701103 -4.515983 18 1 0 -3.263147 1.405742 -3.794993 19 1 0 -2.801549 2.648214 -4.975742 20 1 0 -2.458660 0.937156 -5.298980 21 1 0 -1.210972 2.652009 -3.079871 22 17 0 -0.513701 3.035818 1.831446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094195 0.000000 3 H 1.092248 1.768163 0.000000 4 C 1.525348 2.178832 2.184182 0.000000 5 C 2.551341 2.889259 2.854216 1.438577 0.000000 6 H 3.498143 3.825166 3.891902 2.133884 1.082709 7 C 3.126781 3.467112 2.879130 2.557557 1.498761 8 H 4.129179 4.319171 3.917436 3.466226 2.152673 9 H 2.852100 3.026918 2.375375 2.850459 2.160452 10 H 3.453780 4.062517 3.037761 2.851036 2.111354 11 H 2.180009 2.591078 3.091602 1.092225 2.096453 12 H 1.092266 1.767968 1.758008 2.159485 3.456553 13 H 2.198240 3.148109 2.512515 1.220420 2.097257 14 O 3.421775 4.474478 3.477189 2.717343 3.420251 15 C 4.440692 5.407920 4.522498 3.368793 3.612063 16 H 5.123971 6.108950 4.990439 4.175578 4.217405 17 C 5.513893 6.447452 5.780671 4.375795 4.751139 18 H 5.301431 6.147723 5.767210 4.124405 4.648739 19 H 6.371892 7.259555 6.619881 5.115765 5.237848 20 H 5.994446 6.991835 6.191520 5.053551 5.595631 21 H 4.293705 5.124035 4.454363 2.990662 2.859802 22 Cl 3.586105 3.138817 4.066866 3.065595 2.276881 6 7 8 9 10 6 H 0.000000 7 C 2.182411 0.000000 8 H 2.438721 1.088340 0.000000 9 H 3.071561 1.089318 1.773424 0.000000 10 H 2.633110 1.096978 1.770484 1.765268 0.000000 11 H 2.374577 3.477188 4.247924 3.839811 3.823269 12 H 4.285489 4.129842 5.160823 3.891015 4.301785 13 H 2.552897 2.878626 3.826553 3.316289 2.689183 14 O 3.678373 3.882423 4.773614 4.362337 3.285185 15 C 3.491306 4.043493 4.692635 4.795336 3.363574 16 H 4.130723 4.280864 4.830863 5.021361 3.391229 17 C 4.416712 5.429664 6.013906 6.221634 4.845933 18 H 4.267597 5.596364 6.206718 6.363574 5.204467 19 H 4.718957 5.845475 6.259237 6.744371 5.252224 20 H 5.387438 6.192898 6.855871 6.890735 5.517728 21 H 2.522296 3.377263 3.874781 4.281393 2.869519 22 Cl 2.527950 2.947983 2.991518 3.099587 3.980598 11 12 13 14 15 11 H 0.000000 12 H 2.472008 0.000000 13 H 1.823698 2.496506 0.000000 14 O 3.147115 3.419236 1.499687 0.000000 15 C 3.683560 4.615225 2.270232 1.381888 0.000000 16 H 4.655188 5.362054 3.081610 2.069283 1.109928 17 C 4.337732 5.499016 3.363961 2.445200 1.535375 18 H 3.822342 5.208676 3.298111 2.733773 2.175235 19 H 5.067458 6.463615 4.186772 3.383196 2.189967 20 H 5.048497 5.820736 3.946940 2.731595 2.174829 21 H 3.289759 4.686916 2.192733 2.067013 1.115413 22 Cl 3.210197 4.517384 4.151239 5.597626 5.817250 16 17 18 19 20 16 H 0.000000 17 C 2.151303 0.000000 18 H 3.069648 1.094347 0.000000 19 H 2.471829 1.096614 1.775099 0.000000 20 H 2.519168 1.094531 1.768828 1.774761 0.000000 21 H 1.759000 2.148154 2.505195 2.474727 3.069510 22 Cl 6.462723 6.782008 6.470967 7.191821 7.683113 21 22 21 H 0.000000 22 Cl 4.975392 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833979 2.110436 -0.145725 2 1 0 1.884938 2.208649 -0.433999 3 1 0 0.755600 2.332242 0.920888 4 6 0 0.288320 0.726906 -0.484529 5 6 0 0.853109 -0.420743 0.173817 6 1 0 0.562612 -1.375737 -0.245536 7 6 0 1.068163 -0.433588 1.657013 8 1 0 1.548130 -1.353637 1.985075 9 1 0 1.660075 0.416224 1.994763 10 1 0 0.085374 -0.368258 2.139941 11 1 0 0.225495 0.570418 -1.563658 12 1 0 0.266618 2.877666 -0.677236 13 1 0 -0.876054 0.729375 -0.118945 14 8 0 -2.320827 0.850488 0.264495 15 6 0 -2.754903 -0.459254 0.340447 16 1 0 -3.192636 -0.691936 1.333517 17 6 0 -3.793737 -0.830458 -0.727452 18 1 0 -3.379138 -0.690176 -1.730460 19 1 0 -4.113963 -1.874886 -0.631610 20 1 0 -4.678539 -0.192334 -0.638461 21 1 0 -1.904979 -1.174067 0.236443 22 17 0 2.985500 -0.728073 -0.562829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3811318 0.5972021 0.5601951 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 443.9809028659 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.54D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262064/Gau-1051260.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 0.001547 0.002880 0.001139 Ang= 0.40 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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= 9198003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1478 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1339 1280. Error on total polarization charges = 0.02454 SCF Done: E(RB3LYP) = -772.718787927 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0034 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 0.000103891 -0.000029785 -0.000003272 2 1 -0.000021151 -0.000025795 0.000019886 3 1 0.000011217 0.000016632 0.000024556 4 6 0.000064928 0.000036703 0.000035337 5 6 -0.000061522 -0.000083225 -0.000139635 6 1 -0.000040712 0.000000588 -0.000072709 7 6 0.000149578 -0.000125034 -0.000032011 8 1 -0.000031712 0.000030091 -0.000011179 9 1 0.000019023 0.000009504 0.000043483 10 1 -0.000180465 -0.000050381 0.000069147 11 1 0.000011572 -0.000041341 -0.000000321 12 1 0.000046716 0.000026644 0.000062341 13 1 -0.000090092 -0.000054818 -0.000065805 14 8 0.000179012 0.000051597 0.000351284 15 6 0.000053166 -0.000013025 0.000085947 16 1 0.000027355 0.000000766 -0.000042899 17 6 -0.000215860 0.000057950 -0.000241486 18 1 0.000013810 0.000074767 0.000003174 19 1 0.000003025 0.000000815 -0.000002677 20 1 0.000025408 0.000064612 -0.000024541 21 1 -0.000087455 -0.000008489 0.000023020 22 17 0.000020268 0.000061226 -0.000081641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351284 RMS 0.000084852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000830697 RMS 0.000160705 Search for a saddle point. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03071 0.00057 0.00144 0.00294 0.00305 Eigenvalues --- 0.00445 0.00645 0.01458 0.02366 0.02828 Eigenvalues --- 0.03853 0.04085 0.04267 0.04347 0.04401 Eigenvalues --- 0.04447 0.04473 0.04722 0.04919 0.05077 Eigenvalues --- 0.05623 0.05709 0.05940 0.08585 0.09111 Eigenvalues --- 0.10102 0.11015 0.11157 0.11535 0.11754 Eigenvalues --- 0.11930 0.12225 0.12377 0.13143 0.14244 Eigenvalues --- 0.14776 0.15420 0.15763 0.16757 0.19134 Eigenvalues --- 0.20180 0.23243 0.24999 0.25677 0.26747 Eigenvalues --- 0.28114 0.29181 0.31827 0.31907 0.31953 Eigenvalues --- 0.32209 0.32325 0.32413 0.32827 0.33224 Eigenvalues --- 0.33433 0.33986 0.34706 0.36910 0.40302 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D11 1 -0.65819 0.57485 0.31130 -0.13129 -0.11529 D13 A38 D26 A18 D25 1 0.10059 0.09054 -0.08460 -0.08405 -0.08267 RFO step: Lambda0=1.396363216D-10 Lambda=-1.40026508D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12861545 RMS(Int)= 0.00567307 Iteration 2 RMS(Cart)= 0.01368675 RMS(Int)= 0.00006643 Iteration 3 RMS(Cart)= 0.00012614 RMS(Int)= 0.00001118 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06773 0.00001 0.00000 -0.00005 -0.00005 2.06768 R2 2.06405 0.00000 0.00000 -0.00014 -0.00014 2.06391 R3 2.88249 0.00013 0.00000 0.00098 0.00098 2.88347 R4 2.06408 -0.00005 0.00000 -0.00016 -0.00016 2.06393 R5 2.71852 -0.00023 0.00000 -0.00021 -0.00021 2.71831 R6 2.06401 -0.00001 0.00000 -0.00019 -0.00019 2.06382 R7 2.30626 -0.00012 0.00000 -0.00068 -0.00068 2.30558 R8 2.04602 0.00004 0.00000 -0.00039 -0.00039 2.04563 R9 2.83225 -0.00009 0.00000 -0.00018 -0.00018 2.83206 R10 4.30268 -0.00007 0.00000 0.01737 0.01737 4.32005 R11 2.05666 0.00002 0.00000 0.00018 0.00018 2.05684 R12 2.05851 0.00003 0.00000 0.00011 0.00011 2.05862 R13 2.07299 -0.00009 0.00000 -0.00072 -0.00072 2.07227 R14 2.83400 -0.00021 0.00000 0.00575 0.00575 2.83975 R15 2.61139 0.00032 0.00000 -0.00086 -0.00086 2.61053 R16 2.09746 0.00005 0.00000 0.00110 0.00110 2.09855 R17 2.90144 0.00026 0.00000 0.00188 0.00188 2.90332 R18 2.10782 0.00002 0.00000 0.00047 0.00047 2.10830 R19 2.06802 -0.00003 0.00000 -0.00030 -0.00030 2.06772 R20 2.07230 0.00000 0.00000 -0.00017 -0.00017 2.07213 R21 2.06836 -0.00003 0.00000 -0.00031 -0.00031 2.06805 A1 1.88386 -0.00000 0.00000 0.00044 0.00044 1.88430 A2 1.94603 -0.00000 0.00000 -0.00127 -0.00127 1.94476 A3 1.88353 -0.00005 0.00000 -0.00087 -0.00087 1.88266 A4 1.95565 -0.00001 0.00000 -0.00014 -0.00014 1.95551 A5 1.87054 -0.00002 0.00000 0.00031 0.00030 1.87085 A6 1.92113 0.00007 0.00000 0.00154 0.00154 1.92267 A7 2.07316 0.00008 0.00000 -0.00149 -0.00148 2.07169 A8 1.94979 -0.00010 0.00000 0.00062 0.00059 1.95037 A9 1.84723 0.00037 0.00000 0.00558 0.00557 1.85280 A10 1.93953 0.00011 0.00000 -0.00038 -0.00036 1.93917 A11 1.81223 -0.00052 0.00000 -0.00349 -0.00348 1.80875 A12 1.81458 0.00005 0.00000 -0.00065 -0.00066 1.81392 A13 2.00543 0.00004 0.00000 0.00238 0.00235 2.00778 A14 2.11303 -0.00026 0.00000 0.00125 0.00123 2.11427 A15 1.90425 0.00021 0.00000 -0.00205 -0.00205 1.90220 A16 1.99790 0.00015 0.00000 0.00303 0.00301 2.00091 A17 1.57771 -0.00004 0.00000 -0.00464 -0.00463 1.57308 A18 1.75650 -0.00001 0.00000 -0.00425 -0.00424 1.75225 A19 1.94854 -0.00001 0.00000 -0.00132 -0.00132 1.94722 A20 1.95856 0.00006 0.00000 -0.00022 -0.00022 1.95834 A21 1.88242 -0.00026 0.00000 -0.00249 -0.00249 1.87992 A22 1.90329 0.00001 0.00000 -0.00039 -0.00039 1.90290 A23 1.88888 0.00010 0.00000 0.00185 0.00185 1.89073 A24 1.87954 0.00010 0.00000 0.00280 0.00280 1.88233 A25 1.81329 -0.00007 0.00000 -0.00013 -0.00013 1.81317 A26 1.95169 -0.00017 0.00000 0.00057 0.00057 1.95226 A27 1.98608 0.00059 0.00000 0.00531 0.00531 1.99139 A28 1.94219 -0.00016 0.00000 -0.00035 -0.00034 1.94185 A29 1.88051 -0.00022 0.00000 -0.00188 -0.00189 1.87861 A30 1.82305 0.00009 0.00000 -0.00058 -0.00059 1.82246 A31 1.87105 -0.00017 0.00000 -0.00377 -0.00377 1.86728 A32 1.92853 -0.00000 0.00000 0.00154 0.00154 1.93007 A33 1.94663 -0.00002 0.00000 -0.00306 -0.00306 1.94357 A34 1.92778 0.00001 0.00000 0.00104 0.00104 1.92882 A35 1.88896 -0.00001 0.00000 -0.00081 -0.00081 1.88815 A36 1.88183 0.00005 0.00000 0.00119 0.00118 1.88302 A37 1.88820 -0.00001 0.00000 0.00018 0.00018 1.88838 A38 3.22457 -0.00083 0.00000 -0.02510 -0.02508 3.19949 A39 3.10004 0.00019 0.00000 -0.00129 -0.00129 3.09875 D1 1.11168 0.00017 0.00000 0.00958 0.00958 1.12126 D2 -1.18186 0.00004 0.00000 0.01100 0.01100 -1.17086 D3 3.13744 -0.00018 0.00000 0.00842 0.00843 -3.13732 D4 -1.00208 0.00018 0.00000 0.01001 0.01001 -0.99206 D5 2.98757 0.00005 0.00000 0.01144 0.01143 2.99900 D6 1.02368 -0.00017 0.00000 0.00885 0.00886 1.03254 D7 -3.08174 0.00016 0.00000 0.00869 0.00869 -3.07305 D8 0.90791 0.00002 0.00000 0.01012 0.01011 0.91802 D9 -1.05598 -0.00019 0.00000 0.00753 0.00754 -1.04844 D10 -2.94276 -0.00003 0.00000 0.00246 0.00247 -2.94029 D11 0.82057 0.00003 0.00000 -0.00970 -0.00969 0.81088 D12 -1.20228 0.00005 0.00000 -0.00309 -0.00309 -1.20536 D13 -0.64468 0.00001 0.00000 0.00149 0.00148 -0.64320 D14 3.11865 0.00007 0.00000 -0.01067 -0.01068 3.10797 D15 1.09580 0.00009 0.00000 -0.00406 -0.00407 1.09173 D16 1.29615 -0.00016 0.00000 -0.00120 -0.00119 1.29496 D17 -1.22371 -0.00009 0.00000 -0.01335 -0.01335 -1.23706 D18 3.03663 -0.00008 0.00000 -0.00675 -0.00675 3.02989 D19 -2.84928 0.00024 0.00000 0.21685 0.21691 -2.63238 D20 -0.64450 0.00014 0.00000 0.21152 0.21153 -0.43297 D21 1.39847 0.00000 0.00000 0.20884 0.20878 1.60724 D22 -3.09132 -0.00011 0.00000 -0.00278 -0.00278 -3.09409 D23 -0.94843 -0.00007 0.00000 -0.00443 -0.00442 -0.95285 D24 1.11893 -0.00007 0.00000 -0.00271 -0.00271 1.11622 D25 0.66954 -0.00002 0.00000 -0.01468 -0.01468 0.65486 D26 2.81243 0.00003 0.00000 -0.01632 -0.01633 2.79610 D27 -1.40340 0.00002 0.00000 -0.01460 -0.01461 -1.41801 D28 -0.99462 0.00001 0.00000 -0.00815 -0.00815 -1.00277 D29 1.14827 0.00005 0.00000 -0.00980 -0.00980 1.13847 D30 -3.06756 0.00005 0.00000 -0.00808 -0.00808 -3.07564 D31 2.16230 -0.00015 0.00000 -0.08449 -0.08449 2.07781 D32 -1.98513 -0.00014 0.00000 -0.08254 -0.08254 -2.06767 D33 0.13090 -0.00005 0.00000 -0.08390 -0.08390 0.04700 D34 1.04233 0.00005 0.00000 0.01434 0.01434 1.05667 D35 -3.13890 0.00001 0.00000 0.01232 0.01232 -3.12658 D36 -1.03842 -0.00001 0.00000 0.01122 0.01122 -1.02720 D37 -3.06637 0.00006 0.00000 0.01734 0.01733 -3.04904 D38 -0.96442 0.00003 0.00000 0.01532 0.01531 -0.94911 D39 1.13606 0.00000 0.00000 0.01422 0.01421 1.15028 D40 -1.11290 -0.00001 0.00000 0.01403 0.01403 -1.09886 D41 0.98906 -0.00005 0.00000 0.01201 0.01201 1.00107 D42 3.08954 -0.00008 0.00000 0.01091 0.01091 3.10046 Item Value Threshold Converged? Maximum Force 0.000831 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.427744 0.001800 NO RMS Displacement 0.136658 0.001200 NO Predicted change in Energy=-8.130350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212274 0.004872 0.054171 2 1 0 0.318490 0.088904 1.139926 3 1 0 1.207747 0.081442 -0.388565 4 6 0 -0.741891 1.060902 -0.495952 5 6 0 -0.379031 2.447906 -0.378736 6 1 0 -1.171589 3.149531 -0.605427 7 6 0 0.996726 2.922012 -0.737217 8 1 0 1.115646 3.986778 -0.545324 9 1 0 1.772799 2.375856 -0.202274 10 1 0 1.141016 2.746692 -1.810049 11 1 0 -1.767778 0.893124 -0.161067 12 1 0 -0.164311 -0.995690 -0.169268 13 1 0 -0.792674 0.877776 -1.701121 14 8 0 -0.854630 0.550056 -3.166373 15 6 0 -1.107549 1.767595 -3.768023 16 1 0 -0.296051 2.059514 -4.467652 17 6 0 -2.432561 1.820709 -4.543877 18 1 0 -3.277793 1.632095 -3.875103 19 1 0 -2.580657 2.799851 -5.014736 20 1 0 -2.448229 1.058205 -5.328722 21 1 0 -1.136492 2.591841 -3.016699 22 17 0 -0.463963 3.055441 1.823494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094169 0.000000 3 H 1.092174 1.768366 0.000000 4 C 1.525865 2.178367 2.184482 0.000000 5 C 2.550581 2.890979 2.849230 1.438467 0.000000 6 H 3.498432 3.825445 3.888629 2.135180 1.082503 7 C 3.122717 3.465569 2.869656 2.558267 1.498664 8 H 4.126869 4.320757 3.909565 3.466068 2.151728 9 H 2.850011 3.024345 2.370300 2.852896 2.160255 10 H 3.443174 4.054964 3.021361 2.848522 2.109140 11 H 2.180808 2.586864 3.092625 1.092127 2.096031 12 H 1.092184 1.767322 1.758081 2.160993 3.456637 13 H 2.202937 3.150960 2.521633 1.220060 2.094066 14 O 3.436192 4.486990 3.491306 2.721180 3.405723 15 C 4.411155 5.379549 4.429949 3.367428 3.532822 16 H 4.992678 5.975441 4.776310 4.119515 4.108159 17 C 5.606644 6.547751 5.791676 4.452119 4.686017 18 H 5.501601 6.361226 5.889019 4.263299 4.614428 19 H 6.426989 7.323534 6.568349 5.179229 5.144270 20 H 6.096172 7.101949 6.222972 5.125159 5.542130 21 H 4.235779 5.065491 4.324888 2.975509 2.748330 22 Cl 3.590790 3.143222 4.066017 3.071687 2.286073 6 7 8 9 10 6 H 0.000000 7 C 2.184199 0.000000 8 H 2.436398 1.088435 0.000000 9 H 3.070916 1.089375 1.773303 0.000000 10 H 2.638472 1.096597 1.771436 1.766807 0.000000 11 H 2.375767 3.477185 4.246466 3.838733 3.823079 12 H 4.288088 4.125404 5.157973 3.888547 4.289692 13 H 2.550489 2.882701 3.826675 3.327527 2.691443 14 O 3.662810 3.867104 4.750046 4.361514 3.263039 15 C 3.451936 3.866063 4.500350 4.623954 3.138206 16 H 4.107492 4.041204 4.592591 4.751175 3.098424 17 C 4.343639 5.240567 5.768019 6.069823 4.593660 18 H 4.174864 5.457264 5.994519 6.288985 5.003264 19 H 4.642171 5.577613 5.920059 6.503241 4.911588 20 H 5.320993 6.035181 6.645196 6.770062 5.302332 21 H 2.475174 3.139375 3.622937 4.053593 2.582060 22 Cl 2.531649 2.951044 2.995639 3.093328 3.984209 11 12 13 14 15 11 H 0.000000 12 H 2.477659 0.000000 13 H 1.822863 2.500258 0.000000 14 O 3.159652 3.442166 1.502732 0.000000 15 C 3.769713 4.634272 2.272225 1.381431 0.000000 16 H 4.698204 5.275200 3.049071 2.069734 1.110507 17 C 4.528948 5.675761 3.414618 2.449886 1.536368 18 H 4.076798 5.507471 3.386888 2.746784 2.177105 19 H 5.277735 6.612369 4.227446 3.384847 2.188582 20 H 5.214875 6.004559 3.991604 2.733775 2.176336 21 H 3.382129 4.682241 2.187916 2.066576 1.115664 22 Cl 3.211547 4.524661 4.156103 5.597174 5.773891 16 17 18 19 20 16 H 0.000000 17 C 2.151166 0.000000 18 H 3.069949 1.094190 0.000000 19 H 2.463092 1.096521 1.774378 0.000000 20 H 2.525060 1.094367 1.769331 1.774670 0.000000 21 H 1.759255 2.146324 2.498627 2.474071 3.068898 22 Cl 6.371703 6.778153 6.512877 7.162899 7.686381 21 22 21 H 0.000000 22 Cl 4.908635 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893193 2.129653 -0.002635 2 1 0 1.961949 2.216653 -0.220347 3 1 0 0.756948 2.259538 1.073196 4 6 0 0.330595 0.799352 -0.494619 5 6 0 0.814965 -0.417666 0.099889 6 1 0 0.529680 -1.325103 -0.416817 7 6 0 0.939094 -0.557899 1.586805 8 1 0 1.364373 -1.520771 1.863761 9 1 0 1.541628 0.236144 2.026335 10 1 0 -0.068805 -0.490457 2.013557 11 1 0 0.338827 0.734905 -1.584811 12 1 0 0.382178 2.959730 -0.495284 13 1 0 -0.855723 0.806276 -0.209753 14 8 0 -2.319094 0.915159 0.114118 15 6 0 -2.710739 -0.393071 0.322687 16 1 0 -3.095307 -0.550306 1.352547 17 6 0 -3.785450 -0.889839 -0.656417 18 1 0 -3.418352 -0.844212 -1.686178 19 1 0 -4.073397 -1.925796 -0.441385 20 1 0 -4.681812 -0.265414 -0.591101 21 1 0 -1.845565 -1.092529 0.239391 22 17 0 2.989775 -0.737830 -0.527666 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3831639 0.6074654 0.5596940 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 444.7506092423 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.28D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262064/Gau-1051260.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999898 -0.012698 0.005201 0.004000 Ang= -1.64 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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= 8854572. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1450 759. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 393. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1101 1042. Error on total polarization charges = 0.02464 SCF Done: E(RB3LYP) = -772.718732641 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0034 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 -0.000057280 -0.000004385 -0.000066010 2 1 0.000035139 0.000023223 -0.000017335 3 1 -0.000038845 0.000003527 0.000018557 4 6 0.000064076 0.000065304 0.000191218 5 6 -0.000079266 -0.000261690 -0.000081766 6 1 -0.000039337 -0.000003619 -0.000030503 7 6 0.000063859 -0.000098924 0.000129199 8 1 0.000059864 -0.000021046 -0.000155495 9 1 0.000001326 -0.000017262 -0.000131114 10 1 0.000491871 0.000123788 0.000267142 11 1 -0.000031210 -0.000116442 -0.000016746 12 1 -0.000075804 0.000026519 -0.000075806 13 1 0.000213249 0.000165215 -0.000243976 14 8 -0.000543708 0.000303620 0.000096127 15 6 -0.000042582 0.000268462 -0.000113747 16 1 0.000032089 -0.000018440 0.000023196 17 6 0.000296474 -0.000255050 0.000305966 18 1 -0.000061155 -0.000154693 0.000085181 19 1 -0.000011038 -0.000038799 -0.000005470 20 1 0.000086834 0.000092563 -0.000042056 21 1 -0.000228448 -0.000183509 -0.000173222 22 17 -0.000136106 0.000101636 0.000036660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543708 RMS 0.000157515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000967009 RMS 0.000251131 Search for a saddle point. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03070 0.00067 0.00144 0.00296 0.00308 Eigenvalues --- 0.00473 0.00785 0.01459 0.02370 0.02846 Eigenvalues --- 0.03854 0.04087 0.04269 0.04347 0.04402 Eigenvalues --- 0.04453 0.04473 0.04724 0.04936 0.05077 Eigenvalues --- 0.05644 0.05713 0.05941 0.08582 0.09111 Eigenvalues --- 0.10103 0.11012 0.11167 0.11536 0.11754 Eigenvalues --- 0.11931 0.12230 0.12384 0.13146 0.14250 Eigenvalues --- 0.14776 0.15420 0.15763 0.16765 0.19134 Eigenvalues --- 0.20185 0.23269 0.25013 0.25677 0.26749 Eigenvalues --- 0.28115 0.29197 0.31828 0.31908 0.31953 Eigenvalues --- 0.32209 0.32325 0.32413 0.32828 0.33224 Eigenvalues --- 0.33433 0.33986 0.34706 0.36910 0.40312 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D11 1 -0.65753 0.57586 0.31114 -0.13123 -0.11578 D13 A38 D26 A18 D25 1 0.10099 0.08875 -0.08559 -0.08404 -0.08356 RFO step: Lambda0=3.192271851D-06 Lambda=-2.57773162D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07440645 RMS(Int)= 0.00124157 Iteration 2 RMS(Cart)= 0.00223244 RMS(Int)= 0.00001279 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00001270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06768 -0.00001 0.00000 0.00026 0.00026 2.06794 R2 2.06391 -0.00004 0.00000 0.00004 0.00004 2.06395 R3 2.88347 -0.00016 0.00000 -0.00078 -0.00078 2.88269 R4 2.06393 0.00001 0.00000 0.00001 0.00001 2.06394 R5 2.71831 -0.00006 0.00000 0.00033 0.00033 2.71864 R6 2.06382 0.00004 0.00000 0.00025 0.00025 2.06407 R7 2.30558 0.00005 0.00000 -0.00021 -0.00021 2.30537 R8 2.04563 0.00003 0.00000 0.00017 0.00017 2.04580 R9 2.83206 0.00054 0.00000 0.00184 0.00184 2.83390 R10 4.32005 0.00007 0.00000 -0.01471 -0.01471 4.30535 R11 2.05684 -0.00004 0.00000 0.00003 0.00003 2.05687 R12 2.05862 -0.00006 0.00000 -0.00024 -0.00024 2.05838 R13 2.07227 -0.00022 0.00000 -0.00069 -0.00069 2.07158 R14 2.83975 -0.00015 0.00000 -0.00225 -0.00225 2.83750 R15 2.61053 -0.00033 0.00000 0.00035 0.00035 2.61088 R16 2.09855 0.00000 0.00000 0.00022 0.00022 2.09877 R17 2.90332 -0.00045 0.00000 -0.00123 -0.00123 2.90209 R18 2.10830 -0.00025 0.00000 -0.00092 -0.00092 2.10738 R19 2.06772 0.00013 0.00000 0.00041 0.00041 2.06813 R20 2.07213 -0.00004 0.00000 0.00007 0.00007 2.07219 R21 2.06805 -0.00003 0.00000 -0.00006 -0.00006 2.06799 A1 1.88430 -0.00002 0.00000 -0.00076 -0.00076 1.88354 A2 1.94476 0.00004 0.00000 0.00129 0.00129 1.94605 A3 1.88266 0.00007 0.00000 0.00007 0.00007 1.88273 A4 1.95551 0.00000 0.00000 0.00012 0.00012 1.95563 A5 1.87085 0.00005 0.00000 -0.00002 -0.00002 1.87082 A6 1.92267 -0.00014 0.00000 -0.00074 -0.00074 1.92193 A7 2.07169 -0.00034 0.00000 -0.00091 -0.00095 2.07074 A8 1.95037 0.00003 0.00000 -0.00029 -0.00029 1.95008 A9 1.85280 0.00011 0.00000 0.00467 0.00466 1.85746 A10 1.93917 0.00026 0.00000 0.00118 0.00122 1.94039 A11 1.80875 0.00022 0.00000 0.00237 0.00238 1.81113 A12 1.81392 -0.00027 0.00000 -0.00765 -0.00765 1.80627 A13 2.00778 -0.00006 0.00000 -0.00167 -0.00167 2.00611 A14 2.11427 -0.00011 0.00000 -0.00074 -0.00074 2.11353 A15 1.90220 0.00011 0.00000 0.00168 0.00168 1.90389 A16 2.00091 0.00024 0.00000 -0.00005 -0.00005 2.00086 A17 1.57308 -0.00008 0.00000 0.00144 0.00145 1.57453 A18 1.75225 -0.00011 0.00000 0.00105 0.00105 1.75330 A19 1.94722 0.00006 0.00000 -0.00007 -0.00007 1.94715 A20 1.95834 -0.00007 0.00000 -0.00032 -0.00032 1.95802 A21 1.87992 0.00071 0.00000 0.00563 0.00563 1.88556 A22 1.90290 -0.00002 0.00000 -0.00024 -0.00024 1.90266 A23 1.89073 -0.00033 0.00000 -0.00344 -0.00345 1.88729 A24 1.88233 -0.00037 0.00000 -0.00169 -0.00170 1.88064 A25 1.81317 0.00053 0.00000 0.00651 0.00651 1.81967 A26 1.95226 0.00036 0.00000 0.00193 0.00193 1.95419 A27 1.99139 -0.00097 0.00000 -0.00383 -0.00383 1.98757 A28 1.94185 0.00031 0.00000 0.00002 0.00002 1.94186 A29 1.87861 0.00024 0.00000 0.00067 0.00067 1.87929 A30 1.82246 -0.00000 0.00000 0.00130 0.00130 1.82377 A31 1.86728 0.00013 0.00000 0.00030 0.00030 1.86759 A32 1.93007 -0.00004 0.00000 -0.00148 -0.00148 1.92859 A33 1.94357 0.00007 0.00000 0.00173 0.00173 1.94530 A34 1.92882 -0.00008 0.00000 -0.00005 -0.00005 1.92877 A35 1.88815 0.00005 0.00000 0.00066 0.00067 1.88882 A36 1.88302 0.00004 0.00000 0.00003 0.00003 1.88305 A37 1.88838 -0.00003 0.00000 -0.00093 -0.00093 1.88746 A38 3.19949 0.00092 0.00000 0.02719 0.02719 3.22667 A39 3.09875 0.00033 0.00000 0.01097 0.01095 3.10971 D1 1.12126 -0.00004 0.00000 -0.00106 -0.00106 1.12020 D2 -1.17086 -0.00012 0.00000 -0.00163 -0.00164 -1.17250 D3 -3.13732 0.00013 0.00000 0.00495 0.00495 -3.13238 D4 -0.99206 -0.00004 0.00000 -0.00108 -0.00108 -0.99314 D5 2.99900 -0.00012 0.00000 -0.00165 -0.00166 2.99734 D6 1.03254 0.00012 0.00000 0.00493 0.00492 1.03747 D7 -3.07305 -0.00001 0.00000 -0.00063 -0.00063 -3.07368 D8 0.91802 -0.00010 0.00000 -0.00121 -0.00121 0.91681 D9 -1.04844 0.00015 0.00000 0.00538 0.00537 -1.04307 D10 -2.94029 -0.00010 0.00000 -0.02316 -0.02316 -2.96345 D11 0.81088 -0.00030 0.00000 -0.01894 -0.01894 0.79193 D12 -1.20536 -0.00017 0.00000 -0.02127 -0.02127 -1.22663 D13 -0.64320 -0.00012 0.00000 -0.02324 -0.02324 -0.66644 D14 3.10797 -0.00032 0.00000 -0.01902 -0.01903 3.08894 D15 1.09173 -0.00019 0.00000 -0.02135 -0.02135 1.07038 D16 1.29496 -0.00022 0.00000 -0.03033 -0.03032 1.26464 D17 -1.23706 -0.00042 0.00000 -0.02611 -0.02610 -1.26316 D18 3.02989 -0.00029 0.00000 -0.02844 -0.02843 3.00146 D19 -2.63238 -0.00061 0.00000 -0.07935 -0.07939 -2.71177 D20 -0.43297 -0.00060 0.00000 -0.06975 -0.06966 -0.50263 D21 1.60724 -0.00038 0.00000 -0.07202 -0.07207 1.53518 D22 -3.09409 0.00004 0.00000 -0.01325 -0.01325 -3.10734 D23 -0.95285 0.00001 0.00000 -0.01385 -0.01385 -0.96670 D24 1.11622 -0.00003 0.00000 -0.01252 -0.01252 1.10370 D25 0.65486 -0.00005 0.00000 -0.00852 -0.00852 0.64634 D26 2.79610 -0.00009 0.00000 -0.00912 -0.00912 2.78698 D27 -1.41801 -0.00013 0.00000 -0.00780 -0.00780 -1.42581 D28 -1.00277 0.00003 0.00000 -0.01063 -0.01063 -1.01340 D29 1.13847 -0.00000 0.00000 -0.01124 -0.01124 1.12724 D30 -3.07564 -0.00004 0.00000 -0.00991 -0.00991 -3.08555 D31 2.07781 -0.00006 0.00000 -0.03873 -0.03872 2.03908 D32 -2.06767 -0.00018 0.00000 -0.03923 -0.03923 -2.10690 D33 0.04700 -0.00048 0.00000 -0.04159 -0.04159 0.00541 D34 1.05667 -0.00013 0.00000 -0.01020 -0.01020 1.04647 D35 -3.12658 -0.00006 0.00000 -0.00921 -0.00921 -3.13579 D36 -1.02720 -0.00010 0.00000 -0.00927 -0.00927 -1.03646 D37 -3.04904 -0.00015 0.00000 -0.00986 -0.00986 -3.05890 D38 -0.94911 -0.00008 0.00000 -0.00887 -0.00887 -0.95797 D39 1.15028 -0.00012 0.00000 -0.00892 -0.00892 1.14136 D40 -1.09886 0.00002 0.00000 -0.00792 -0.00792 -1.10678 D41 1.00107 0.00009 0.00000 -0.00693 -0.00693 0.99414 D42 3.10046 0.00005 0.00000 -0.00698 -0.00698 3.09347 Item Value Threshold Converged? Maximum Force 0.000967 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.228736 0.001800 NO RMS Displacement 0.073774 0.001200 NO Predicted change in Energy=-1.310653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197422 0.007727 0.043240 2 1 0 0.283045 0.074577 1.132141 3 1 0 1.203575 0.068474 -0.377308 4 6 0 -0.722000 1.090543 -0.512805 5 6 0 -0.331955 2.467697 -0.367908 6 1 0 -1.098070 3.188509 -0.623837 7 6 0 1.068971 2.911481 -0.666864 8 1 0 1.201899 3.974251 -0.473021 9 1 0 1.808506 2.351402 -0.096024 10 1 0 1.262058 2.731981 -1.730921 11 1 0 -1.758435 0.939316 -0.203022 12 1 0 -0.195758 -0.981291 -0.201986 13 1 0 -0.758944 0.924769 -1.720872 14 8 0 -0.841423 0.593890 -3.183181 15 6 0 -1.159410 1.795423 -3.786562 16 1 0 -0.359751 2.138078 -4.476937 17 6 0 -2.476027 1.765128 -4.576522 18 1 0 -3.312713 1.513460 -3.917474 19 1 0 -2.686508 2.735070 -5.042727 20 1 0 -2.431640 1.009591 -5.366940 21 1 0 -1.248895 2.614241 -3.034799 22 17 0 -0.494445 3.061098 1.825738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094307 0.000000 3 H 1.092197 1.768007 0.000000 4 C 1.525455 2.179025 2.184221 0.000000 5 C 2.549655 2.890571 2.848546 1.438640 0.000000 6 H 3.498667 3.832429 3.884967 2.134296 1.082591 7 C 3.113781 3.449946 2.860883 2.558735 1.499636 8 H 4.124174 4.316051 3.906950 3.466806 2.152547 9 H 2.847420 3.003224 2.378408 2.857785 2.160791 10 H 3.420915 4.027082 2.988304 2.848616 2.113889 11 H 2.180339 2.588064 3.092288 1.092260 2.097137 12 H 1.092192 1.767485 1.758089 2.160100 3.455662 13 H 2.206285 3.154086 2.527823 1.219948 2.096058 14 O 3.439852 4.489557 3.511553 2.718793 3.420011 15 C 4.438946 5.406999 4.493225 3.377228 3.581038 16 H 5.028005 6.011072 4.851207 4.116175 4.122322 17 C 5.619430 6.561957 5.835367 4.477217 4.775257 18 H 5.502321 6.363841 5.917569 4.299119 4.732326 19 H 6.451551 7.350202 6.633974 5.204224 5.241120 20 H 6.098012 7.105056 6.244751 5.147043 5.614719 21 H 4.284866 5.114697 4.422420 2.993281 2.823927 22 Cl 3.602646 3.163049 4.085643 3.066537 2.278291 6 7 8 9 10 6 H 0.000000 7 C 2.185100 0.000000 8 H 2.435158 1.088450 0.000000 9 H 3.070427 1.089247 1.773059 0.000000 10 H 2.646556 1.096231 1.768945 1.765315 0.000000 11 H 2.381604 3.478333 4.248212 3.837773 3.830339 12 H 4.287116 4.119384 5.155997 3.890392 4.272149 13 H 2.538309 2.898143 3.834238 3.356668 2.711193 14 O 3.653514 3.918250 4.790299 4.431874 3.332435 15 C 3.456485 3.992967 4.615477 4.768408 3.311542 16 H 4.061391 4.141987 4.673502 4.892774 3.244007 17 C 4.421369 5.400608 5.936841 6.227022 4.796408 18 H 4.307956 5.632059 6.188818 6.444573 5.214819 19 H 4.717556 5.769135 6.126785 6.694940 5.153566 20 H 5.387311 6.161345 6.778072 6.896510 5.461745 21 H 2.482997 3.326856 3.797200 4.248904 2.831756 22 Cl 2.526066 2.946136 2.999288 3.082276 3.980383 11 12 13 14 15 11 H 0.000000 12 H 2.476023 0.000000 13 H 1.817433 2.501452 0.000000 14 O 3.137129 3.433017 1.501543 0.000000 15 C 3.732762 4.635510 2.277166 1.381617 0.000000 16 H 4.653998 5.294579 3.037658 2.071310 1.110623 17 C 4.508260 5.646150 3.436468 2.446452 1.535720 18 H 4.067257 5.453810 3.419554 2.737165 2.175628 19 H 5.244883 6.591505 4.245869 3.383327 2.189272 20 H 5.208089 5.969885 4.012345 2.733203 2.175706 21 H 3.329259 4.696997 2.195625 2.066366 1.115176 22 Cl 3.196168 4.532305 4.148771 5.594352 5.791547 16 17 18 19 20 16 H 0.000000 17 C 2.151194 0.000000 18 H 3.069712 1.094406 0.000000 19 H 2.467857 1.096556 1.775009 0.000000 20 H 2.521570 1.094334 1.769499 1.774077 0.000000 21 H 1.759848 2.145636 2.500036 2.472469 3.068007 22 Cl 6.371327 6.826063 6.581968 7.217149 7.726320 21 22 21 H 0.000000 22 Cl 4.938997 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.877779 2.128196 -0.075813 2 1 0 1.938615 2.220868 -0.327896 3 1 0 0.770133 2.308117 0.996071 4 6 0 0.322174 0.768284 -0.486855 5 6 0 0.843730 -0.411138 0.150820 6 1 0 0.539085 -1.346776 -0.300595 7 6 0 1.035974 -0.467340 1.637021 8 1 0 1.469569 -1.415792 1.948723 9 1 0 1.661951 0.345999 2.001841 10 1 0 0.052031 -0.370036 2.110425 11 1 0 0.299080 0.652275 -1.572691 12 1 0 0.339523 2.925722 -0.592645 13 1 0 -0.857388 0.769174 -0.175559 14 8 0 -2.321867 0.883176 0.135789 15 6 0 -2.733289 -0.422830 0.320031 16 1 0 -3.094176 -0.602652 1.354878 17 6 0 -3.842710 -0.867068 -0.644476 18 1 0 -3.503016 -0.788120 -1.681828 19 1 0 -4.142547 -1.905570 -0.459961 20 1 0 -4.726567 -0.231880 -0.530895 21 1 0 -1.885329 -1.135761 0.192316 22 17 0 2.981884 -0.756448 -0.556051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3720469 0.5977882 0.5549818 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 443.6366782837 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.40D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262064/Gau-1051260.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999910 0.012488 -0.004808 -0.000544 Ang= 1.53 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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= 9135075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1165 625. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1510 740. Error on total polarization charges = 0.02457 SCF Done: E(RB3LYP) = -772.718796779 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0034 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 -0.000114970 -0.000044807 -0.000001078 2 1 -0.000019040 -0.000005896 -0.000023348 3 1 -0.000014186 0.000000371 -0.000029505 4 6 0.000122778 0.000110908 0.000102439 5 6 0.000113886 0.000040329 0.000078745 6 1 0.000052533 0.000005418 0.000005225 7 6 -0.000389217 0.000200396 0.000086836 8 1 -0.000025051 -0.000020425 0.000088728 9 1 -0.000027901 -0.000096778 -0.000036653 10 1 -0.000132982 -0.000244384 -0.000345823 11 1 0.000011444 0.000089792 -0.000040523 12 1 -0.000012397 -0.000011141 0.000011467 13 1 0.000137601 -0.000166285 0.000011687 14 8 0.000090221 0.000085570 -0.000147547 15 6 -0.000019727 0.000137505 0.000040454 16 1 -0.000058630 -0.000065440 -0.000022683 17 6 -0.000014551 -0.000109507 0.000154064 18 1 0.000026006 -0.000066631 -0.000059077 19 1 0.000012876 0.000009443 0.000037388 20 1 0.000030808 -0.000002809 -0.000041462 21 1 0.000181338 0.000123259 0.000074940 22 17 0.000049159 0.000031116 0.000055726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389217 RMS 0.000105007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000658029 RMS 0.000156340 Search for a saddle point. Step number 6 out of a maximum of 112 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 --- -0.03070 0.00125 0.00142 0.00271 0.00314 Eigenvalues --- 0.00408 0.01001 0.01464 0.02374 0.02937 Eigenvalues --- 0.03853 0.04099 0.04268 0.04350 0.04403 Eigenvalues --- 0.04471 0.04479 0.04723 0.04968 0.05078 Eigenvalues --- 0.05703 0.05742 0.05945 0.08583 0.09110 Eigenvalues --- 0.10109 0.11015 0.11201 0.11537 0.11754 Eigenvalues --- 0.11943 0.12235 0.12385 0.13203 0.14262 Eigenvalues --- 0.14776 0.15420 0.15763 0.16801 0.19169 Eigenvalues --- 0.20188 0.23276 0.25016 0.25685 0.26751 Eigenvalues --- 0.28116 0.29276 0.31829 0.31909 0.31955 Eigenvalues --- 0.32218 0.32327 0.32414 0.32828 0.33224 Eigenvalues --- 0.33434 0.33986 0.34706 0.36930 0.40316 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D11 1 -0.65726 0.57563 0.31096 -0.13107 -0.11561 D13 A38 D26 A18 D25 1 0.10131 0.09006 -0.08601 -0.08445 -0.08371 RFO step: Lambda0=8.703846633D-09 Lambda=-6.64635817D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03181272 RMS(Int)= 0.00052403 Iteration 2 RMS(Cart)= 0.00140457 RMS(Int)= 0.00000772 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000770 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06794 -0.00002 0.00000 -0.00011 -0.00011 2.06783 R2 2.06395 -0.00000 0.00000 0.00004 0.00004 2.06399 R3 2.88269 -0.00007 0.00000 -0.00012 -0.00012 2.88257 R4 2.06394 0.00001 0.00000 0.00006 0.00006 2.06400 R5 2.71864 -0.00018 0.00000 -0.00044 -0.00043 2.71820 R6 2.06407 -0.00003 0.00000 -0.00015 -0.00015 2.06392 R7 2.30537 -0.00005 0.00000 0.00221 0.00221 2.30758 R8 2.04580 -0.00003 0.00000 0.00010 0.00010 2.04590 R9 2.83390 -0.00055 0.00000 -0.00176 -0.00176 2.83214 R10 4.30535 0.00006 0.00000 -0.00062 -0.00062 4.30473 R11 2.05687 -0.00001 0.00000 -0.00009 -0.00009 2.05678 R12 2.05838 0.00001 0.00000 0.00021 0.00021 2.05859 R13 2.07158 0.00035 0.00000 0.00114 0.00114 2.07272 R14 2.83750 -0.00007 0.00000 -0.00485 -0.00485 2.83265 R15 2.61088 -0.00009 0.00000 0.00029 0.00029 2.61117 R16 2.09877 -0.00005 0.00000 -0.00055 -0.00055 2.09823 R17 2.90209 -0.00009 0.00000 -0.00030 -0.00030 2.90179 R18 2.10738 0.00013 0.00000 0.00039 0.00039 2.10777 R19 2.06813 -0.00004 0.00000 -0.00020 -0.00020 2.06793 R20 2.07219 -0.00001 0.00000 0.00002 0.00002 2.07221 R21 2.06799 0.00003 0.00000 0.00016 0.00016 2.06816 A1 1.88354 0.00003 0.00000 0.00021 0.00021 1.88375 A2 1.94605 -0.00000 0.00000 -0.00011 -0.00011 1.94594 A3 1.88273 -0.00001 0.00000 0.00006 0.00006 1.88279 A4 1.95563 -0.00002 0.00000 -0.00001 -0.00001 1.95562 A5 1.87082 0.00001 0.00000 0.00000 0.00000 1.87082 A6 1.92193 0.00000 0.00000 -0.00015 -0.00015 1.92178 A7 2.07074 0.00043 0.00000 0.00271 0.00268 2.07341 A8 1.95008 -0.00016 0.00000 -0.00007 -0.00006 1.95002 A9 1.85746 -0.00009 0.00000 -0.00573 -0.00573 1.85174 A10 1.94039 -0.00012 0.00000 -0.00036 -0.00035 1.94004 A11 1.81113 -0.00034 0.00000 -0.00433 -0.00432 1.80681 A12 1.80627 0.00024 0.00000 0.00792 0.00793 1.81420 A13 2.00611 0.00020 0.00000 -0.00045 -0.00046 2.00565 A14 2.11353 -0.00034 0.00000 -0.00165 -0.00165 2.11187 A15 1.90389 0.00013 0.00000 0.00231 0.00231 1.90620 A16 2.00086 0.00001 0.00000 -0.00179 -0.00180 1.99906 A17 1.57453 -0.00004 0.00000 0.00178 0.00178 1.57631 A18 1.75330 0.00017 0.00000 0.00236 0.00236 1.75567 A19 1.94715 0.00003 0.00000 0.00121 0.00121 1.94836 A20 1.95802 -0.00003 0.00000 0.00032 0.00032 1.95833 A21 1.88556 -0.00035 0.00000 -0.00489 -0.00489 1.88067 A22 1.90266 0.00005 0.00000 0.00058 0.00058 1.90324 A23 1.88729 0.00021 0.00000 0.00306 0.00306 1.89034 A24 1.88064 0.00011 0.00000 -0.00026 -0.00026 1.88037 A25 1.81967 -0.00034 0.00000 -0.00389 -0.00389 1.81579 A26 1.95419 0.00010 0.00000 -0.00130 -0.00130 1.95289 A27 1.98757 -0.00029 0.00000 -0.00057 -0.00057 1.98700 A28 1.94186 0.00002 0.00000 0.00021 0.00021 1.94207 A29 1.87929 0.00004 0.00000 0.00017 0.00017 1.87946 A30 1.82377 -0.00007 0.00000 -0.00055 -0.00056 1.82321 A31 1.86759 0.00022 0.00000 0.00219 0.00219 1.86977 A32 1.92859 0.00005 0.00000 -0.00012 -0.00012 1.92847 A33 1.94530 -0.00004 0.00000 0.00032 0.00032 1.94562 A34 1.92877 -0.00003 0.00000 -0.00038 -0.00038 1.92840 A35 1.88882 0.00002 0.00000 0.00025 0.00025 1.88907 A36 1.88305 -0.00002 0.00000 -0.00045 -0.00045 1.88259 A37 1.88746 0.00002 0.00000 0.00038 0.00038 1.88784 A38 3.22667 -0.00066 0.00000 -0.01195 -0.01195 3.21472 A39 3.10971 0.00001 0.00000 -0.00452 -0.00453 3.10518 D1 1.12020 0.00011 0.00000 0.00293 0.00293 1.12314 D2 -1.17250 0.00002 0.00000 0.00081 0.00081 -1.17169 D3 -3.13238 -0.00013 0.00000 -0.00534 -0.00535 -3.13772 D4 -0.99314 0.00010 0.00000 0.00273 0.00274 -0.99040 D5 2.99734 0.00001 0.00000 0.00061 0.00061 2.99796 D6 1.03747 -0.00014 0.00000 -0.00554 -0.00554 1.03193 D7 -3.07368 0.00010 0.00000 0.00283 0.00284 -3.07084 D8 0.91681 0.00001 0.00000 0.00071 0.00071 0.91752 D9 -1.04307 -0.00014 0.00000 -0.00544 -0.00544 -1.04851 D10 -2.96345 -0.00002 0.00000 0.01343 0.01343 -2.95002 D11 0.79193 0.00018 0.00000 0.02057 0.02057 0.81250 D12 -1.22663 0.00008 0.00000 0.01656 0.01656 -1.21007 D13 -0.66644 0.00004 0.00000 0.01566 0.01566 -0.65078 D14 3.08894 0.00025 0.00000 0.02280 0.02280 3.11174 D15 1.07038 0.00014 0.00000 0.01879 0.01879 1.08917 D16 1.26464 0.00010 0.00000 0.02241 0.02242 1.28706 D17 -1.26316 0.00030 0.00000 0.02955 0.02956 -1.23360 D18 3.00146 0.00019 0.00000 0.02555 0.02555 3.02701 D19 -2.71177 -0.00001 0.00000 -0.05723 -0.05727 -2.76904 D20 -0.50263 0.00014 0.00000 -0.06277 -0.06272 -0.56536 D21 1.53518 -0.00004 0.00000 -0.06074 -0.06075 1.47443 D22 -3.10734 -0.00007 0.00000 0.00070 0.00071 -3.10663 D23 -0.96670 -0.00001 0.00000 0.00259 0.00259 -0.96411 D24 1.10370 -0.00012 0.00000 -0.00068 -0.00067 1.10302 D25 0.64634 0.00007 0.00000 0.00739 0.00739 0.65372 D26 2.78698 0.00013 0.00000 0.00927 0.00927 2.79625 D27 -1.42581 0.00002 0.00000 0.00601 0.00600 -1.41981 D28 -1.01340 0.00003 0.00000 0.00467 0.00467 -1.00873 D29 1.12724 0.00010 0.00000 0.00655 0.00655 1.13379 D30 -3.08555 -0.00002 0.00000 0.00329 0.00329 -3.08226 D31 2.03908 0.00013 0.00000 0.04672 0.04672 2.08580 D32 -2.10690 0.00004 0.00000 0.04550 0.04550 -2.06140 D33 0.00541 0.00013 0.00000 0.04811 0.04811 0.05352 D34 1.04647 -0.00003 0.00000 -0.00966 -0.00966 1.03681 D35 -3.13579 -0.00000 0.00000 -0.00921 -0.00921 3.13818 D36 -1.03646 -0.00002 0.00000 -0.00878 -0.00878 -1.04524 D37 -3.05890 -0.00007 0.00000 -0.01161 -0.01161 -3.07051 D38 -0.95797 -0.00004 0.00000 -0.01116 -0.01116 -0.96914 D39 1.14136 -0.00006 0.00000 -0.01073 -0.01073 1.13063 D40 -1.10678 -0.00003 0.00000 -0.01115 -0.01115 -1.11793 D41 0.99414 0.00000 0.00000 -0.01070 -0.01070 0.98344 D42 3.09347 -0.00002 0.00000 -0.01027 -0.01027 3.08320 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.129399 0.001800 NO RMS Displacement 0.031934 0.001200 NO Predicted change in Energy=-3.399646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171719 0.005076 0.042867 2 1 0 0.240213 0.066405 1.133244 3 1 0 1.185048 0.058100 -0.361224 4 6 0 -0.728383 1.098883 -0.523012 5 6 0 -0.329333 2.472406 -0.370645 6 1 0 -1.090644 3.199320 -0.623871 7 6 0 1.072237 2.907345 -0.674856 8 1 0 1.215798 3.967471 -0.474499 9 1 0 1.811346 2.336296 -0.114207 10 1 0 1.252988 2.730841 -1.742200 11 1 0 -1.770853 0.956451 -0.230045 12 1 0 -0.226829 -0.979068 -0.213197 13 1 0 -0.738055 0.936935 -1.733304 14 8 0 -0.772948 0.622453 -3.198505 15 6 0 -1.143095 1.815755 -3.788682 16 1 0 -0.369188 2.186799 -4.493123 17 6 0 -2.473301 1.744245 -4.552473 18 1 0 -3.285732 1.451449 -3.880370 19 1 0 -2.730916 2.710954 -5.001430 20 1 0 -2.415661 1.000625 -5.353388 21 1 0 -1.242589 2.628208 -3.030986 22 17 0 -0.482323 3.058465 1.825316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094246 0.000000 3 H 1.092217 1.768111 0.000000 4 C 1.525390 2.178847 2.184175 0.000000 5 C 2.551424 2.893944 2.849967 1.438410 0.000000 6 H 3.498756 3.830639 3.887804 2.133833 1.082646 7 C 3.122375 3.468779 2.868673 2.556526 1.498705 8 H 4.130174 4.330695 3.911132 3.465687 2.152541 9 H 2.854406 3.029356 2.375593 2.854563 2.160276 10 H 3.432987 4.048841 3.009195 2.841749 2.109904 11 H 2.180179 2.587494 3.092183 1.092181 2.096632 12 H 1.092222 1.767497 1.758132 2.159959 3.456584 13 H 2.202461 3.151497 2.520571 1.221118 2.093219 14 O 3.432206 4.483273 3.493194 2.717947 3.408212 15 C 4.437123 5.403621 4.500785 3.369049 3.574405 16 H 5.062381 6.043463 4.900979 4.132113 4.132551 17 C 5.580143 6.519639 5.813189 4.438220 4.755471 18 H 5.425657 6.283866 5.857788 4.235115 4.701151 19 H 6.418099 7.311325 6.626003 5.163830 5.221941 20 H 6.066731 7.071268 6.226970 5.117528 5.598806 21 H 4.281316 5.109046 4.430181 2.982144 2.817042 22 Cl 3.595564 3.154908 4.069800 3.068412 2.277963 6 7 8 9 10 6 H 0.000000 7 C 2.183095 0.000000 8 H 2.435579 1.088402 0.000000 9 H 3.070198 1.089360 1.773476 0.000000 10 H 2.638701 1.096836 1.771356 1.765726 0.000000 11 H 2.376603 3.476637 4.248068 3.840513 3.818205 12 H 4.286462 4.123701 5.159234 3.893018 4.276814 13 H 2.544317 2.877497 3.819199 3.328533 2.680006 14 O 3.656489 3.872240 4.750207 4.373640 3.266579 15 C 3.454422 3.974315 4.601963 4.743569 3.281262 16 H 4.064087 4.144401 4.672506 4.894076 3.239601 17 C 4.411677 5.381409 5.931447 6.197332 4.770350 18 H 4.298634 5.602397 6.180138 6.398996 5.177702 19 H 4.700214 5.763835 6.135837 6.682623 5.147278 20 H 5.381288 6.139192 6.767070 6.862989 5.430775 21 H 2.478600 3.314768 3.791163 4.233123 2.810588 22 Cl 2.527531 2.947940 2.999842 3.089368 3.980680 11 12 13 14 15 11 H 0.000000 12 H 2.475991 0.000000 13 H 1.823963 2.498629 0.000000 14 O 3.149464 3.431498 1.498976 0.000000 15 C 3.714347 4.629759 2.271774 1.381770 0.000000 16 H 4.653198 5.325481 3.052019 2.070323 1.110334 17 C 4.449431 5.593961 3.407424 2.445987 1.535559 18 H 3.983059 5.358401 3.371242 2.732446 2.175321 19 H 5.173598 6.543233 4.218920 3.383196 2.189364 20 H 5.163949 5.927203 3.990416 2.735881 2.175355 21 H 3.304407 4.688726 2.190648 2.066804 1.115384 22 Cl 3.209872 4.530175 4.150912 5.590831 5.787738 16 17 18 19 20 16 H 0.000000 17 C 2.150969 0.000000 18 H 3.069598 1.094302 0.000000 19 H 2.472018 1.096564 1.775092 0.000000 20 H 2.516966 1.094421 1.769194 1.774397 0.000000 21 H 1.759407 2.147316 2.506123 2.470751 3.068986 22 Cl 6.379284 6.809358 6.557168 7.195929 7.714032 21 22 21 H 0.000000 22 Cl 4.934247 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866181 2.125289 -0.087729 2 1 0 1.923312 2.222051 -0.353221 3 1 0 0.770871 2.307216 0.985004 4 6 0 0.311693 0.762028 -0.488824 5 6 0 0.841431 -0.415345 0.145364 6 1 0 0.544394 -1.351535 -0.310090 7 6 0 1.022588 -0.476224 1.631833 8 1 0 1.464835 -1.420525 1.943811 9 1 0 1.634522 0.343722 2.005906 10 1 0 0.031246 -0.390886 2.093361 11 1 0 0.276417 0.643229 -1.573952 12 1 0 0.317897 2.919128 -0.599737 13 1 0 -0.862764 0.762524 -0.154488 14 8 0 -2.314854 0.869409 0.201797 15 6 0 -2.728623 -0.443701 0.319378 16 1 0 -3.106943 -0.668864 1.338700 17 6 0 -3.821924 -0.842178 -0.682545 18 1 0 -3.468607 -0.706303 -1.709288 19 1 0 -4.118254 -1.890516 -0.557529 20 1 0 -4.710771 -0.217998 -0.547983 21 1 0 -1.877827 -1.150493 0.175591 22 17 0 2.985437 -0.742072 -0.551490 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3823494 0.5997410 0.5580692 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 444.1227362889 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.45D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262064/Gau-1051260.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999987 -0.004914 0.000738 -0.000915 Ang= -0.58 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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= 9082800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.29D-15 for 1118 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1217 575. Error on total polarization charges = 0.02455 SCF Done: E(RB3LYP) = -772.718834326 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0034 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 0.000037474 0.000037479 0.000045848 2 1 -0.000004373 0.000014655 -0.000002963 3 1 -0.000006523 -0.000001376 0.000004527 4 6 -0.000044139 0.000050306 0.000047142 5 6 -0.000101839 -0.000053643 -0.000088809 6 1 -0.000018221 -0.000024403 0.000056327 7 6 0.000002167 -0.000088505 -0.000033976 8 1 0.000011667 -0.000010960 -0.000032446 9 1 -0.000000606 -0.000013683 -0.000042268 10 1 0.000049163 0.000080891 0.000020358 11 1 -0.000016617 -0.000046953 -0.000065760 12 1 0.000005823 0.000011650 0.000000622 13 1 -0.000010135 -0.000029591 0.000001485 14 8 0.000030490 0.000079944 0.000050802 15 6 0.000028785 0.000016729 0.000060115 16 1 -0.000002026 -0.000008408 -0.000024809 17 6 -0.000036617 -0.000026923 -0.000008501 18 1 0.000001383 -0.000007862 0.000034379 19 1 0.000014428 -0.000006588 -0.000013553 20 1 0.000019748 0.000027815 -0.000023551 21 1 -0.000000728 -0.000030609 -0.000013152 22 17 0.000040695 0.000030036 0.000028183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101839 RMS 0.000037351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241883 RMS 0.000046926 Search for a saddle point. Step number 7 out of a maximum of 112 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 --- -0.03067 0.00123 0.00147 0.00260 0.00318 Eigenvalues --- 0.00373 0.01025 0.01464 0.02374 0.02946 Eigenvalues --- 0.03855 0.04099 0.04268 0.04350 0.04403 Eigenvalues --- 0.04471 0.04481 0.04726 0.04972 0.05078 Eigenvalues --- 0.05703 0.05752 0.05946 0.08587 0.09110 Eigenvalues --- 0.10108 0.11017 0.11202 0.11537 0.11754 Eigenvalues --- 0.11943 0.12238 0.12386 0.13201 0.14264 Eigenvalues --- 0.14777 0.15422 0.15764 0.16805 0.19175 Eigenvalues --- 0.20192 0.23277 0.25017 0.25685 0.26751 Eigenvalues --- 0.28117 0.29274 0.31829 0.31909 0.31955 Eigenvalues --- 0.32217 0.32327 0.32414 0.32828 0.33224 Eigenvalues --- 0.33434 0.33986 0.34707 0.36932 0.40318 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D11 1 -0.65802 0.57518 0.31135 -0.13105 -0.11481 D13 A38 D26 D25 A18 1 0.10166 0.09005 -0.08666 -0.08440 -0.08435 RFO step: Lambda0=4.567923322D-08 Lambda=-5.34855518D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00786239 RMS(Int)= 0.00002887 Iteration 2 RMS(Cart)= 0.00005127 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06783 -0.00000 0.00000 -0.00007 -0.00007 2.06775 R2 2.06399 -0.00001 0.00000 -0.00006 -0.00006 2.06393 R3 2.88257 -0.00001 0.00000 0.00011 0.00011 2.88268 R4 2.06400 -0.00001 0.00000 -0.00001 -0.00001 2.06399 R5 2.71820 -0.00010 0.00000 0.00003 0.00003 2.71823 R6 2.06392 0.00000 0.00000 -0.00000 -0.00000 2.06392 R7 2.30758 -0.00007 0.00000 -0.00020 -0.00020 2.30738 R8 2.04590 -0.00002 0.00000 0.00000 0.00000 2.04590 R9 2.83214 0.00007 0.00000 0.00023 0.00023 2.83237 R10 4.30473 0.00003 0.00000 -0.00080 -0.00080 4.30392 R11 2.05678 -0.00002 0.00000 -0.00002 -0.00002 2.05676 R12 2.05859 -0.00001 0.00000 -0.00004 -0.00004 2.05855 R13 2.07272 -0.00003 0.00000 -0.00016 -0.00016 2.07256 R14 2.83265 -0.00008 0.00000 -0.00031 -0.00031 2.83234 R15 2.61117 -0.00003 0.00000 -0.00019 -0.00019 2.61098 R16 2.09823 0.00001 0.00000 0.00010 0.00010 2.09833 R17 2.90179 0.00001 0.00000 0.00017 0.00017 2.90195 R18 2.10777 -0.00003 0.00000 -0.00006 -0.00006 2.10771 R19 2.06793 0.00002 0.00000 0.00005 0.00005 2.06798 R20 2.07221 -0.00000 0.00000 0.00001 0.00001 2.07221 R21 2.06816 -0.00000 0.00000 -0.00001 -0.00001 2.06815 A1 1.88375 0.00001 0.00000 0.00008 0.00008 1.88383 A2 1.94594 -0.00002 0.00000 -0.00045 -0.00045 1.94549 A3 1.88279 0.00001 0.00000 0.00018 0.00018 1.88297 A4 1.95562 0.00001 0.00000 0.00013 0.00013 1.95576 A5 1.87082 -0.00000 0.00000 -0.00004 -0.00004 1.87078 A6 1.92178 -0.00000 0.00000 0.00012 0.00012 1.92190 A7 2.07341 -0.00006 0.00000 -0.00043 -0.00043 2.07299 A8 1.95002 -0.00003 0.00000 -0.00003 -0.00004 1.94998 A9 1.85174 0.00010 0.00000 -0.00022 -0.00022 1.85152 A10 1.94004 0.00009 0.00000 0.00077 0.00077 1.94081 A11 1.80681 -0.00012 0.00000 -0.00154 -0.00154 1.80526 A12 1.81420 0.00001 0.00000 0.00155 0.00155 1.81575 A13 2.00565 0.00004 0.00000 0.00010 0.00010 2.00575 A14 2.11187 -0.00012 0.00000 -0.00054 -0.00054 2.11133 A15 1.90620 0.00007 0.00000 0.00069 0.00069 1.90689 A16 1.99906 0.00006 0.00000 0.00001 0.00001 1.99907 A17 1.57631 -0.00002 0.00000 0.00053 0.00053 1.57684 A18 1.75567 -0.00001 0.00000 -0.00041 -0.00041 1.75526 A19 1.94836 0.00001 0.00000 0.00007 0.00007 1.94843 A20 1.95833 -0.00000 0.00000 0.00013 0.00013 1.95846 A21 1.88067 0.00010 0.00000 0.00031 0.00031 1.88098 A22 1.90324 0.00000 0.00000 0.00006 0.00006 1.90331 A23 1.89034 -0.00007 0.00000 -0.00050 -0.00050 1.88985 A24 1.88037 -0.00004 0.00000 -0.00011 -0.00011 1.88027 A25 1.81579 -0.00005 0.00000 -0.00057 -0.00057 1.81521 A26 1.95289 0.00001 0.00000 -0.00006 -0.00006 1.95283 A27 1.98700 0.00002 0.00000 0.00033 0.00033 1.98733 A28 1.94207 -0.00002 0.00000 -0.00004 -0.00004 1.94203 A29 1.87946 -0.00002 0.00000 -0.00023 -0.00023 1.87922 A30 1.82321 0.00001 0.00000 0.00006 0.00006 1.82327 A31 1.86977 0.00000 0.00000 -0.00009 -0.00009 1.86969 A32 1.92847 -0.00003 0.00000 -0.00032 -0.00032 1.92815 A33 1.94562 -0.00001 0.00000 -0.00018 -0.00018 1.94544 A34 1.92840 -0.00000 0.00000 0.00011 0.00011 1.92850 A35 1.88907 0.00002 0.00000 0.00024 0.00024 1.88931 A36 1.88259 0.00003 0.00000 0.00039 0.00039 1.88299 A37 1.88784 -0.00001 0.00000 -0.00023 -0.00023 1.88761 A38 3.21472 -0.00024 0.00000 -0.00406 -0.00406 3.21066 A39 3.10518 -0.00000 0.00000 -0.00051 -0.00051 3.10467 D1 1.12314 0.00006 0.00000 0.00156 0.00156 1.12470 D2 -1.17169 -0.00000 0.00000 0.00086 0.00086 -1.17083 D3 -3.13772 -0.00006 0.00000 -0.00083 -0.00083 -3.13855 D4 -0.99040 0.00006 0.00000 0.00169 0.00169 -0.98871 D5 2.99796 0.00000 0.00000 0.00098 0.00098 2.99894 D6 1.03193 -0.00005 0.00000 -0.00071 -0.00071 1.03122 D7 -3.07084 0.00005 0.00000 0.00158 0.00158 -3.06926 D8 0.91752 -0.00000 0.00000 0.00087 0.00087 0.91839 D9 -1.04851 -0.00006 0.00000 -0.00082 -0.00082 -1.04933 D10 -2.95002 0.00003 0.00000 0.00628 0.00628 -2.94374 D11 0.81250 0.00003 0.00000 0.00697 0.00697 0.81948 D12 -1.21007 0.00007 0.00000 0.00732 0.00732 -1.20275 D13 -0.65078 0.00004 0.00000 0.00663 0.00663 -0.64415 D14 3.11174 0.00004 0.00000 0.00732 0.00732 3.11906 D15 1.08917 0.00007 0.00000 0.00767 0.00767 1.09684 D16 1.28706 0.00003 0.00000 0.00794 0.00794 1.29500 D17 -1.23360 0.00003 0.00000 0.00863 0.00863 -1.22497 D18 3.02701 0.00006 0.00000 0.00898 0.00898 3.03599 D19 -2.76904 0.00008 0.00000 -0.00949 -0.00949 -2.77853 D20 -0.56536 -0.00004 0.00000 -0.01175 -0.01175 -0.57711 D21 1.47443 0.00001 0.00000 -0.01089 -0.01089 1.46354 D22 -3.10663 -0.00000 0.00000 0.00397 0.00397 -3.10266 D23 -0.96411 0.00001 0.00000 0.00420 0.00420 -0.95991 D24 1.10302 0.00002 0.00000 0.00434 0.00434 1.10737 D25 0.65372 0.00001 0.00000 0.00463 0.00463 0.65836 D26 2.79625 0.00001 0.00000 0.00486 0.00486 2.80111 D27 -1.41981 0.00003 0.00000 0.00501 0.00501 -1.41480 D28 -1.00873 0.00001 0.00000 0.00423 0.00423 -1.00451 D29 1.13379 0.00002 0.00000 0.00446 0.00446 1.13825 D30 -3.08226 0.00003 0.00000 0.00460 0.00460 -3.07766 D31 2.08580 0.00001 0.00000 0.00385 0.00385 2.08966 D32 -2.06140 -0.00001 0.00000 0.00375 0.00375 -2.05765 D33 0.05352 -0.00000 0.00000 0.00385 0.00385 0.05737 D34 1.03681 -0.00000 0.00000 -0.00250 -0.00250 1.03431 D35 3.13818 0.00000 0.00000 -0.00252 -0.00252 3.13566 D36 -1.04524 -0.00002 0.00000 -0.00285 -0.00285 -1.04809 D37 -3.07051 -0.00000 0.00000 -0.00252 -0.00252 -3.07303 D38 -0.96914 0.00000 0.00000 -0.00254 -0.00254 -0.97168 D39 1.13063 -0.00002 0.00000 -0.00287 -0.00287 1.12776 D40 -1.11793 0.00000 0.00000 -0.00260 -0.00260 -1.12053 D41 0.98344 0.00001 0.00000 -0.00262 -0.00262 0.98082 D42 3.08320 -0.00001 0.00000 -0.00295 -0.00295 3.08025 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.028159 0.001800 NO RMS Displacement 0.007865 0.001200 NO Predicted change in Energy=-2.651406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166652 0.004875 0.045669 2 1 0 0.231627 0.066481 1.136208 3 1 0 1.181276 0.057010 -0.355195 4 6 0 -0.730846 1.099523 -0.522869 5 6 0 -0.329596 2.472438 -0.370647 6 1 0 -1.091036 3.200577 -0.619936 7 6 0 1.071281 2.905542 -0.681199 8 1 0 1.218671 3.964321 -0.476602 9 1 0 1.812460 2.329948 -0.128027 10 1 0 1.245366 2.734287 -1.750418 11 1 0 -1.774167 0.958419 -0.232302 12 1 0 -0.231863 -0.978963 -0.211590 13 1 0 -0.736094 0.938039 -1.733143 14 8 0 -0.761700 0.628594 -3.199439 15 6 0 -1.141411 1.820503 -3.786110 16 1 0 -0.370082 2.200198 -4.488847 17 6 0 -2.470401 1.740677 -4.551374 18 1 0 -3.280331 1.436548 -3.881243 19 1 0 -2.736618 2.707457 -4.995139 20 1 0 -2.405176 1.002321 -5.356559 21 1 0 -1.248241 2.629659 -3.025938 22 17 0 -0.470268 3.056961 1.826106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094208 0.000000 3 H 1.092187 1.768108 0.000000 4 C 1.525448 2.178546 2.184298 0.000000 5 C 2.551166 2.893823 2.849082 1.438426 0.000000 6 H 3.498188 3.828320 3.887866 2.133914 1.082646 7 C 3.124189 3.473939 2.869235 2.556254 1.498826 8 H 4.129978 4.332271 3.909375 3.465519 2.152689 9 H 2.853913 3.036545 2.369861 2.852761 2.160456 10 H 3.440820 4.059244 3.019696 2.843368 2.110175 11 H 2.180205 2.586809 3.092294 1.092181 2.097183 12 H 1.092215 1.767579 1.758075 2.160088 3.456447 13 H 2.202253 3.151074 2.520171 1.221011 2.091893 14 O 3.432431 4.483358 3.491645 2.717858 3.404194 15 C 4.437348 5.402873 4.502883 3.367064 3.570637 16 H 5.066494 6.046159 4.907855 4.131661 4.127387 17 C 5.576725 6.515556 5.811832 4.434634 4.753629 18 H 5.417750 6.275806 5.851673 4.229910 4.701509 19 H 6.414255 7.306069 6.625997 5.158466 5.218708 20 H 6.065745 7.069975 6.226548 5.116384 5.597195 21 H 4.280909 5.107186 4.433277 2.978988 2.814107 22 Cl 3.590383 3.148267 4.060218 3.068737 2.277538 6 7 8 9 10 6 H 0.000000 7 C 2.183212 0.000000 8 H 2.436924 1.088392 0.000000 9 H 3.070873 1.089336 1.773489 0.000000 10 H 2.637081 1.096751 1.770961 1.765569 0.000000 11 H 2.375752 3.476977 4.248789 3.841335 3.817848 12 H 4.286429 4.124087 5.158521 3.890390 4.282338 13 H 2.546427 2.871282 3.815545 3.317971 2.674507 14 O 3.657512 3.858217 4.739491 4.353673 3.249910 15 C 3.454244 3.964062 4.595518 4.729319 3.267377 16 H 4.060666 4.131975 4.662014 4.878224 3.223960 17 C 4.414766 5.373888 5.929385 6.185154 4.758102 18 H 4.305918 5.597745 6.182413 6.389156 5.167831 19 H 4.700373 5.757552 6.135242 6.672735 5.136646 20 H 5.384690 6.129192 6.761633 6.847524 5.415757 21 H 2.477803 3.309697 3.790263 4.225589 2.802852 22 Cl 2.527666 2.947182 2.996378 3.091607 3.979829 11 12 13 14 15 11 H 0.000000 12 H 2.476405 0.000000 13 H 1.824975 2.498853 0.000000 14 O 3.152424 3.433978 1.498811 0.000000 15 C 3.711215 4.630494 2.271056 1.381669 0.000000 16 H 4.650984 5.331144 3.053018 2.070236 1.110386 17 C 4.444216 5.589384 3.405066 2.446245 1.535648 18 H 3.976419 5.347354 3.366896 2.731511 2.175190 19 H 5.164307 6.538029 4.215869 3.383270 2.189321 20 H 5.163149 5.926169 3.989876 2.737491 2.175508 21 H 3.297581 4.687828 2.189792 2.066660 1.115351 22 Cl 3.215753 4.527441 4.150752 5.589096 5.785864 16 17 18 19 20 16 H 0.000000 17 C 2.150908 0.000000 18 H 3.069511 1.094330 0.000000 19 H 2.472678 1.096569 1.775275 0.000000 20 H 2.515838 1.094416 1.769465 1.774251 0.000000 21 H 1.759461 2.147304 2.506880 2.469630 3.068961 22 Cl 6.373594 6.812149 6.564756 7.196379 7.717259 21 22 21 H 0.000000 22 Cl 4.932561 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867795 2.123786 -0.080273 2 1 0 1.924202 2.220661 -0.348434 3 1 0 0.775997 2.299147 0.993828 4 6 0 0.310681 0.763592 -0.488301 5 6 0 0.840056 -0.417816 0.138682 6 1 0 0.546220 -1.350985 -0.324975 7 6 0 1.014890 -0.489467 1.625550 8 1 0 1.461300 -1.433575 1.932104 9 1 0 1.620053 0.331118 2.009049 10 1 0 0.021174 -0.414053 2.083485 11 1 0 0.272923 0.651348 -1.574043 12 1 0 0.318914 2.921471 -0.585607 13 1 0 -0.862409 0.763085 -0.149588 14 8 0 -2.311864 0.865805 0.217790 15 6 0 -2.726085 -0.448713 0.315120 16 1 0 -3.101737 -0.690173 1.331752 17 6 0 -3.822561 -0.830663 -0.689902 18 1 0 -3.472790 -0.675911 -1.715216 19 1 0 -4.117019 -1.881477 -0.582441 20 1 0 -4.711859 -0.210428 -0.540892 21 1 0 -1.876121 -1.153496 0.157485 22 17 0 2.987494 -0.735734 -0.550240 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3899520 0.5999931 0.5584603 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 444.2667925585 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.46D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262064/Gau-1051260.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 -0.003565 0.000247 0.000090 Ang= -0.41 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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= 9072363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 937. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1130 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 509. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1320 845. Error on total polarization charges = 0.02454 SCF Done: E(RB3LYP) = -772.718836910 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0034 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 0.000011582 0.000002472 -0.000013021 2 1 0.000001171 0.000001691 0.000000372 3 1 -0.000001910 0.000000168 0.000001219 4 6 0.000004285 0.000027224 0.000061826 5 6 -0.000022336 -0.000013149 -0.000058322 6 1 -0.000000514 -0.000003905 0.000001737 7 6 -0.000008360 -0.000028543 0.000020030 8 1 0.000003700 -0.000002523 -0.000005354 9 1 0.000003619 0.000003571 -0.000018320 10 1 0.000031949 0.000036948 -0.000008366 11 1 0.000002149 -0.000020540 0.000002272 12 1 -0.000002736 -0.000000652 0.000000053 13 1 0.000011522 0.000005310 -0.000019229 14 8 0.000010740 -0.000048542 0.000027691 15 6 0.000002879 0.000032488 -0.000004484 16 1 0.000008738 -0.000014067 0.000008006 17 6 -0.000037885 -0.000015207 0.000006254 18 1 -0.000003713 0.000033454 -0.000023827 19 1 0.000003566 -0.000007415 -0.000002971 20 1 -0.000008043 -0.000001008 -0.000003364 21 1 -0.000001314 -0.000007565 0.000003676 22 17 -0.000009090 0.000019790 0.000024123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061826 RMS 0.000018855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093387 RMS 0.000019561 Search for a saddle point. Step number 8 out of a maximum of 112 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 --- -0.03053 0.00093 0.00155 0.00280 0.00349 Eigenvalues --- 0.00492 0.00975 0.01466 0.02375 0.02943 Eigenvalues --- 0.03856 0.04098 0.04268 0.04351 0.04408 Eigenvalues --- 0.04473 0.04486 0.04727 0.04973 0.05078 Eigenvalues --- 0.05702 0.05750 0.05949 0.08588 0.09113 Eigenvalues --- 0.10109 0.11014 0.11198 0.11538 0.11754 Eigenvalues --- 0.11943 0.12244 0.12395 0.13202 0.14283 Eigenvalues --- 0.14778 0.15422 0.15768 0.16814 0.19166 Eigenvalues --- 0.20196 0.23298 0.25043 0.25686 0.26753 Eigenvalues --- 0.28117 0.29287 0.31831 0.31909 0.31955 Eigenvalues --- 0.32218 0.32327 0.32414 0.32830 0.33224 Eigenvalues --- 0.33434 0.33986 0.34707 0.36931 0.40335 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D13 1 -0.65987 0.57408 0.31205 -0.13089 0.10769 D11 A38 A18 D26 D25 1 -0.10756 0.08724 -0.08426 -0.08346 -0.08152 RFO step: Lambda0=5.331556779D-08 Lambda=-1.48168945D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00485687 RMS(Int)= 0.00001069 Iteration 2 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06775 -0.00000 0.00000 -0.00000 -0.00000 2.06775 R2 2.06393 -0.00000 0.00000 -0.00001 -0.00001 2.06392 R3 2.88268 0.00000 0.00000 0.00001 0.00001 2.88268 R4 2.06399 0.00000 0.00000 0.00001 0.00001 2.06399 R5 2.71823 -0.00000 0.00000 0.00012 0.00012 2.71835 R6 2.06392 0.00000 0.00000 0.00001 0.00001 2.06393 R7 2.30738 0.00001 0.00000 -0.00052 -0.00052 2.30686 R8 2.04590 -0.00000 0.00000 -0.00001 -0.00001 2.04589 R9 2.83237 0.00003 0.00000 0.00003 0.00003 2.83240 R10 4.30392 0.00003 0.00000 0.00014 0.00014 4.30406 R11 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R12 2.05855 -0.00001 0.00000 -0.00002 -0.00002 2.05853 R13 2.07256 0.00001 0.00000 -0.00001 -0.00001 2.07255 R14 2.83234 -0.00001 0.00000 0.00137 0.00137 2.83371 R15 2.61098 0.00005 0.00000 -0.00001 -0.00001 2.61096 R16 2.09833 -0.00000 0.00000 0.00005 0.00005 2.09838 R17 2.90195 0.00005 0.00000 0.00009 0.00009 2.90205 R18 2.10771 -0.00000 0.00000 0.00001 0.00001 2.10772 R19 2.06798 -0.00002 0.00000 -0.00004 -0.00004 2.06794 R20 2.07221 -0.00000 0.00000 -0.00000 -0.00000 2.07221 R21 2.06815 0.00000 0.00000 -0.00000 -0.00000 2.06815 A1 1.88383 -0.00000 0.00000 0.00002 0.00002 1.88385 A2 1.94549 0.00000 0.00000 0.00006 0.00006 1.94555 A3 1.88297 0.00000 0.00000 -0.00001 -0.00001 1.88296 A4 1.95576 0.00000 0.00000 -0.00000 -0.00000 1.95576 A5 1.87078 0.00000 0.00000 -0.00000 -0.00000 1.87078 A6 1.92190 -0.00000 0.00000 -0.00006 -0.00006 1.92183 A7 2.07299 0.00002 0.00000 0.00005 0.00005 2.07303 A8 1.94998 -0.00000 0.00000 -0.00005 -0.00005 1.94993 A9 1.85152 -0.00002 0.00000 0.00031 0.00031 1.85183 A10 1.94081 -0.00001 0.00000 -0.00009 -0.00009 1.94072 A11 1.80526 0.00001 0.00000 0.00038 0.00038 1.80564 A12 1.81575 -0.00000 0.00000 -0.00063 -0.00063 1.81512 A13 2.00575 -0.00002 0.00000 -0.00001 -0.00001 2.00573 A14 2.11133 0.00004 0.00000 0.00029 0.00029 2.11162 A15 1.90689 -0.00001 0.00000 -0.00030 -0.00030 1.90659 A16 1.99907 -0.00001 0.00000 0.00008 0.00008 1.99915 A17 1.57684 -0.00000 0.00000 -0.00018 -0.00018 1.57666 A18 1.75526 -0.00001 0.00000 -0.00013 -0.00013 1.75513 A19 1.94843 -0.00001 0.00000 -0.00012 -0.00012 1.94831 A20 1.95846 0.00001 0.00000 0.00001 0.00001 1.95848 A21 1.88098 0.00006 0.00000 0.00044 0.00044 1.88141 A22 1.90331 -0.00000 0.00000 -0.00001 -0.00001 1.90330 A23 1.88985 -0.00003 0.00000 -0.00026 -0.00026 1.88959 A24 1.88027 -0.00002 0.00000 -0.00006 -0.00006 1.88021 A25 1.81521 -0.00000 0.00000 0.00008 0.00008 1.81529 A26 1.95283 -0.00005 0.00000 -0.00004 -0.00004 1.95279 A27 1.98733 0.00009 0.00000 0.00025 0.00025 1.98758 A28 1.94203 -0.00002 0.00000 0.00002 0.00002 1.94204 A29 1.87922 -0.00001 0.00000 -0.00010 -0.00010 1.87912 A30 1.82327 0.00001 0.00000 0.00002 0.00002 1.82329 A31 1.86969 -0.00002 0.00000 -0.00018 -0.00018 1.86951 A32 1.92815 0.00003 0.00000 0.00025 0.00025 1.92840 A33 1.94544 -0.00001 0.00000 -0.00020 -0.00020 1.94524 A34 1.92850 0.00001 0.00000 0.00009 0.00009 1.92860 A35 1.88931 -0.00002 0.00000 -0.00013 -0.00013 1.88918 A36 1.88299 -0.00001 0.00000 0.00007 0.00007 1.88306 A37 1.88761 -0.00001 0.00000 -0.00008 -0.00008 1.88753 A38 3.21066 0.00004 0.00000 0.00081 0.00081 3.21147 A39 3.10467 0.00001 0.00000 0.00059 0.00059 3.10525 D1 1.12470 -0.00000 0.00000 0.00038 0.00038 1.12508 D2 -1.17083 -0.00001 0.00000 0.00052 0.00052 -1.17031 D3 -3.13855 0.00001 0.00000 0.00112 0.00112 -3.13743 D4 -0.98871 -0.00000 0.00000 0.00032 0.00032 -0.98840 D5 2.99894 -0.00001 0.00000 0.00046 0.00046 2.99940 D6 1.03122 0.00001 0.00000 0.00106 0.00106 1.03228 D7 -3.06926 -0.00000 0.00000 0.00036 0.00036 -3.06890 D8 0.91839 -0.00000 0.00000 0.00050 0.00050 0.91890 D9 -1.04933 0.00001 0.00000 0.00110 0.00110 -1.04823 D10 -2.94374 -0.00000 0.00000 -0.00073 -0.00073 -2.94447 D11 0.81948 -0.00001 0.00000 -0.00133 -0.00133 0.81814 D12 -1.20275 -0.00002 0.00000 -0.00110 -0.00110 -1.20385 D13 -0.64415 0.00001 0.00000 -0.00086 -0.00086 -0.64501 D14 3.11906 -0.00001 0.00000 -0.00146 -0.00146 3.11761 D15 1.09684 -0.00001 0.00000 -0.00123 -0.00123 1.09561 D16 1.29500 0.00000 0.00000 -0.00142 -0.00142 1.29357 D17 -1.22497 -0.00001 0.00000 -0.00202 -0.00202 -1.22700 D18 3.03599 -0.00001 0.00000 -0.00180 -0.00180 3.03419 D19 -2.77853 0.00002 0.00000 0.00864 0.00864 -2.76989 D20 -0.57711 0.00005 0.00000 0.00931 0.00931 -0.56779 D21 1.46354 0.00004 0.00000 0.00900 0.00900 1.47254 D22 -3.10266 0.00001 0.00000 0.00207 0.00207 -3.10059 D23 -0.95991 0.00001 0.00000 0.00198 0.00198 -0.95793 D24 1.10737 0.00002 0.00000 0.00219 0.00219 1.10956 D25 0.65836 0.00000 0.00000 0.00150 0.00150 0.65986 D26 2.80111 -0.00001 0.00000 0.00141 0.00141 2.80252 D27 -1.41480 0.00001 0.00000 0.00162 0.00162 -1.41318 D28 -1.00451 0.00001 0.00000 0.00175 0.00175 -1.00276 D29 1.13825 0.00000 0.00000 0.00165 0.00165 1.13990 D30 -3.07766 0.00002 0.00000 0.00187 0.00187 -3.07580 D31 2.08966 -0.00002 0.00000 -0.00444 -0.00444 2.08521 D32 -2.05765 -0.00000 0.00000 -0.00441 -0.00441 -2.06207 D33 0.05737 0.00002 0.00000 -0.00445 -0.00445 0.05291 D34 1.03431 0.00002 0.00000 0.00062 0.00062 1.03493 D35 3.13566 0.00002 0.00000 0.00048 0.00048 3.13614 D36 -1.04809 0.00001 0.00000 0.00031 0.00031 -1.04778 D37 -3.07303 0.00001 0.00000 0.00067 0.00067 -3.07236 D38 -0.97168 0.00001 0.00000 0.00053 0.00053 -0.97115 D39 1.12776 -0.00000 0.00000 0.00036 0.00036 1.12811 D40 -1.12053 0.00001 0.00000 0.00056 0.00056 -1.11997 D41 0.98082 -0.00000 0.00000 0.00042 0.00042 0.98124 D42 3.08025 -0.00001 0.00000 0.00025 0.00025 3.08050 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.018299 0.001800 NO RMS Displacement 0.004854 0.001200 NO Predicted change in Energy=-7.141870D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169870 0.004877 0.046572 2 1 0 0.236762 0.067192 1.136953 3 1 0 1.183647 0.058496 -0.356220 4 6 0 -0.730563 1.097632 -0.520973 5 6 0 -0.331223 2.471387 -0.370735 6 1 0 -1.094149 3.198063 -0.619714 7 6 0 1.068663 2.906614 -0.682868 8 1 0 1.214795 3.965432 -0.477582 9 1 0 1.811370 2.331640 -0.131121 10 1 0 1.241907 2.736735 -1.752439 11 1 0 -1.773013 0.955135 -0.227957 12 1 0 -0.227468 -0.979776 -0.209399 13 1 0 -0.739006 0.934955 -1.730794 14 8 0 -0.769699 0.623329 -3.197269 15 6 0 -1.141551 1.817107 -3.785160 16 1 0 -0.366666 2.192161 -4.486522 17 6 0 -2.469473 1.744812 -4.553117 18 1 0 -3.282790 1.446231 -3.884629 19 1 0 -2.728722 2.712961 -4.998016 20 1 0 -2.407124 1.005652 -5.357792 21 1 0 -1.245362 2.627171 -3.025529 22 17 0 -0.470704 3.057610 1.825718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094207 0.000000 3 H 1.092181 1.768116 0.000000 4 C 1.525451 2.178587 2.184296 0.000000 5 C 2.551257 2.894112 2.849050 1.438488 0.000000 6 H 3.498303 3.828780 3.887759 2.133954 1.082639 7 C 3.124098 3.473633 2.869094 2.556529 1.498843 8 H 4.129479 4.331229 3.908945 3.465628 2.152616 9 H 2.853055 3.035642 2.368943 2.852400 2.160473 10 H 3.442201 4.060217 3.020892 2.844961 2.110510 11 H 2.180172 2.586623 3.092289 1.092184 2.097180 12 H 1.092218 1.767573 1.758070 2.160048 3.456490 13 H 2.202302 3.151049 2.520760 1.220738 2.092050 14 O 3.433334 4.484165 3.493732 2.718282 3.405419 15 C 4.436910 5.402698 4.500765 3.367709 3.569735 16 H 5.061721 6.041778 4.900550 4.129890 4.125400 17 C 5.581276 6.520354 5.814026 4.438562 4.753141 18 H 5.427034 6.285322 5.858715 4.236692 4.702142 19 H 6.417431 7.309722 6.625639 5.161961 5.217096 20 H 6.070387 7.074783 6.229484 5.119974 5.597185 21 H 4.279850 5.106510 4.429830 2.979481 2.812090 22 Cl 3.590943 3.149207 4.061086 3.068550 2.277612 6 7 8 9 10 6 H 0.000000 7 C 2.183275 0.000000 8 H 2.437269 1.088390 0.000000 9 H 3.071067 1.089327 1.773475 0.000000 10 H 2.636864 1.096747 1.770788 1.765520 0.000000 11 H 2.375933 3.477116 4.248670 3.840826 3.819409 12 H 4.286472 4.124095 5.158210 3.889532 4.283981 13 H 2.546034 2.872848 3.817285 3.318749 2.677853 14 O 3.657638 3.862017 4.743898 4.356777 3.255853 15 C 3.453887 3.961853 4.594316 4.726149 3.264742 16 H 4.061192 4.127759 4.660162 4.871633 3.218583 17 C 4.413062 5.370942 5.925789 6.182559 4.754162 18 H 4.303340 5.596350 6.179208 6.389306 5.165706 19 H 4.698583 5.751359 6.128159 6.666671 5.128375 20 H 5.383303 6.127778 6.759811 6.846315 5.413931 21 H 2.477242 3.304672 3.786205 4.220017 2.796295 22 Cl 2.527557 2.947110 2.995036 3.092590 3.979850 11 12 13 14 15 11 H 0.000000 12 H 2.476477 0.000000 13 H 1.824308 2.498502 0.000000 14 O 3.151754 3.433851 1.499534 0.000000 15 C 3.714220 4.630785 2.271707 1.381663 0.000000 16 H 4.652249 5.326757 3.051760 2.070227 1.110415 17 C 4.451478 5.596236 3.408209 2.446483 1.535696 18 H 3.986458 5.359834 3.372127 2.732262 2.175396 19 H 5.172697 6.543962 4.218414 3.383345 2.189221 20 H 5.169125 5.932856 3.992835 2.737734 2.175617 21 H 3.301595 4.687939 2.190053 2.066672 1.115357 22 Cl 3.214652 4.527841 4.150473 5.589769 5.785398 16 17 18 19 20 16 H 0.000000 17 C 2.150896 0.000000 18 H 3.069603 1.094309 0.000000 19 H 2.472280 1.096567 1.775170 0.000000 20 H 2.516026 1.094416 1.769494 1.774196 0.000000 21 H 1.759500 2.147215 2.506748 2.469498 3.068952 22 Cl 6.372142 6.812345 6.566005 7.195885 7.717711 21 22 21 H 0.000000 22 Cl 4.931528 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869831 2.124520 -0.076722 2 1 0 1.926723 2.221159 -0.343048 3 1 0 0.776446 2.297963 0.997548 4 6 0 0.312328 0.765510 -0.488160 5 6 0 0.839497 -0.417524 0.137757 6 1 0 0.545130 -1.349628 -0.327685 7 6 0 1.013201 -0.491730 1.624649 8 1 0 1.459906 -1.436169 1.929742 9 1 0 1.617669 0.328446 2.010088 10 1 0 0.019271 -0.417853 2.082360 11 1 0 0.276674 0.655180 -1.574173 12 1 0 0.322301 2.923519 -0.581452 13 1 0 -0.861397 0.765396 -0.152644 14 8 0 -2.312783 0.868873 0.209811 15 6 0 -2.725716 -0.445422 0.315208 16 1 0 -3.099925 -0.681322 1.333706 17 6 0 -3.823078 -0.834502 -0.686179 18 1 0 -3.474779 -0.686160 -1.712919 19 1 0 -4.116491 -1.884856 -0.571620 20 1 0 -4.712777 -0.214164 -0.540021 21 1 0 -1.875327 -1.150370 0.160593 22 17 0 2.987204 -0.736897 -0.549899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3886598 0.6001039 0.5582459 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 444.2415876339 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.46D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262064/Gau-1051260.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000126 0.000069 0.000121 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9124608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1133 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1097 95. Error on total polarization charges = 0.02454 SCF Done: E(RB3LYP) = -772.718837722 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0034 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 0.000004913 0.000004848 -0.000006558 2 1 0.000000765 0.000004016 -0.000000729 3 1 -0.000001671 -0.000001119 0.000000429 4 6 0.000004013 0.000019833 0.000026437 5 6 -0.000019315 -0.000003712 -0.000023808 6 1 0.000003480 -0.000000036 -0.000000837 7 6 0.000000374 -0.000020148 0.000010556 8 1 0.000002237 -0.000001674 -0.000007876 9 1 0.000001197 0.000004779 -0.000006754 10 1 0.000003678 0.000014369 -0.000008909 11 1 0.000004640 -0.000013420 0.000007830 12 1 -0.000003494 0.000000803 0.000001364 13 1 0.000007606 0.000003550 -0.000006199 14 8 -0.000015701 -0.000008334 -0.000008896 15 6 0.000014744 0.000020173 -0.000006473 16 1 -0.000004252 -0.000000960 0.000004466 17 6 0.000000283 -0.000013430 0.000009146 18 1 -0.000000478 0.000000742 0.000001206 19 1 0.000003813 -0.000005064 -0.000004973 20 1 -0.000003323 -0.000005840 0.000003931 21 1 0.000000284 -0.000007797 0.000005465 22 17 -0.000003791 0.000008420 0.000011182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026437 RMS 0.000008981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019389 RMS 0.000005874 Search for a saddle point. Step number 9 out of a maximum of 112 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 --- -0.03049 0.00119 0.00160 0.00254 0.00368 Eigenvalues --- 0.00458 0.00959 0.01467 0.02378 0.02940 Eigenvalues --- 0.03857 0.04099 0.04268 0.04351 0.04409 Eigenvalues --- 0.04473 0.04492 0.04727 0.04977 0.05079 Eigenvalues --- 0.05703 0.05773 0.05949 0.08592 0.09117 Eigenvalues --- 0.10112 0.11011 0.11208 0.11536 0.11754 Eigenvalues --- 0.11945 0.12244 0.12389 0.13210 0.14292 Eigenvalues --- 0.14778 0.15423 0.15772 0.16826 0.19158 Eigenvalues --- 0.20197 0.23305 0.25041 0.25688 0.26753 Eigenvalues --- 0.28116 0.29300 0.31831 0.31909 0.31955 Eigenvalues --- 0.32215 0.32327 0.32414 0.32830 0.33224 Eigenvalues --- 0.33434 0.33986 0.34707 0.36933 0.40341 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D13 1 -0.65997 0.57447 0.31189 -0.13072 0.11109 D11 A38 A18 D26 D25 1 -0.10485 0.08523 -0.08493 -0.08162 -0.07954 RFO step: Lambda0=5.042986135D-09 Lambda=-1.36517047D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148319 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06775 -0.00000 0.00000 -0.00001 -0.00001 2.06775 R2 2.06392 -0.00000 0.00000 -0.00001 -0.00001 2.06391 R3 2.88268 -0.00001 0.00000 -0.00000 -0.00000 2.88268 R4 2.06399 0.00000 0.00000 0.00001 0.00001 2.06400 R5 2.71835 -0.00001 0.00000 0.00000 0.00000 2.71835 R6 2.06393 -0.00000 0.00000 -0.00001 -0.00001 2.06392 R7 2.30686 0.00001 0.00000 -0.00018 -0.00018 2.30668 R8 2.04589 -0.00000 0.00000 -0.00001 -0.00001 2.04588 R9 2.83240 0.00001 0.00000 -0.00001 -0.00001 2.83239 R10 4.30406 0.00001 0.00000 0.00022 0.00022 4.30428 R11 2.05676 -0.00000 0.00000 -0.00001 -0.00001 2.05675 R12 2.05853 -0.00000 0.00000 -0.00002 -0.00002 2.05851 R13 2.07255 0.00001 0.00000 0.00002 0.00002 2.07257 R14 2.83371 -0.00000 0.00000 0.00063 0.00063 2.83434 R15 2.61096 -0.00001 0.00000 -0.00003 -0.00003 2.61094 R16 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 R17 2.90205 -0.00001 0.00000 -0.00005 -0.00005 2.90200 R18 2.10772 -0.00000 0.00000 0.00001 0.00001 2.10772 R19 2.06794 -0.00000 0.00000 0.00000 0.00000 2.06794 R20 2.07221 -0.00000 0.00000 0.00000 0.00000 2.07221 R21 2.06815 -0.00000 0.00000 -0.00001 -0.00001 2.06814 A1 1.88385 0.00000 0.00000 0.00004 0.00004 1.88389 A2 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94554 A3 1.88296 0.00000 0.00000 -0.00000 -0.00000 1.88296 A4 1.95576 0.00000 0.00000 0.00006 0.00006 1.95581 A5 1.87078 0.00000 0.00000 0.00001 0.00001 1.87079 A6 1.92183 -0.00001 0.00000 -0.00010 -0.00010 1.92173 A7 2.07303 0.00002 0.00000 0.00008 0.00008 2.07312 A8 1.94993 -0.00001 0.00000 -0.00013 -0.00013 1.94980 A9 1.85183 -0.00000 0.00000 -0.00005 -0.00005 1.85178 A10 1.94072 0.00000 0.00000 0.00007 0.00007 1.94079 A11 1.80564 -0.00001 0.00000 -0.00005 -0.00005 1.80559 A12 1.81512 0.00001 0.00000 0.00008 0.00008 1.81520 A13 2.00573 0.00001 0.00000 0.00008 0.00008 2.00581 A14 2.11162 -0.00001 0.00000 -0.00002 -0.00002 2.11160 A15 1.90659 0.00000 0.00000 -0.00012 -0.00012 1.90648 A16 1.99915 0.00000 0.00000 0.00002 0.00002 1.99917 A17 1.57666 -0.00000 0.00000 -0.00007 -0.00007 1.57659 A18 1.75513 0.00001 0.00000 0.00005 0.00005 1.75518 A19 1.94831 0.00000 0.00000 0.00000 0.00000 1.94831 A20 1.95848 0.00001 0.00000 0.00007 0.00007 1.95854 A21 1.88141 0.00001 0.00000 0.00002 0.00002 1.88144 A22 1.90330 -0.00000 0.00000 0.00001 0.00001 1.90331 A23 1.88959 -0.00001 0.00000 -0.00015 -0.00015 1.88943 A24 1.88021 -0.00000 0.00000 0.00004 0.00004 1.88025 A25 1.81529 -0.00001 0.00000 -0.00017 -0.00017 1.81513 A26 1.95279 0.00001 0.00000 0.00009 0.00009 1.95288 A27 1.98758 -0.00002 0.00000 -0.00016 -0.00016 1.98743 A28 1.94204 0.00000 0.00000 -0.00001 -0.00001 1.94203 A29 1.87912 0.00001 0.00000 0.00007 0.00007 1.87919 A30 1.82329 -0.00000 0.00000 0.00001 0.00001 1.82330 A31 1.86951 0.00001 0.00000 0.00001 0.00001 1.86952 A32 1.92840 0.00000 0.00000 -0.00002 -0.00002 1.92838 A33 1.94524 -0.00000 0.00000 0.00005 0.00005 1.94529 A34 1.92860 0.00000 0.00000 -0.00004 -0.00004 1.92855 A35 1.88918 0.00000 0.00000 0.00005 0.00005 1.88922 A36 1.88306 -0.00000 0.00000 -0.00002 -0.00002 1.88304 A37 1.88753 -0.00000 0.00000 -0.00002 -0.00002 1.88751 A38 3.21147 -0.00001 0.00000 -0.00010 -0.00010 3.21138 A39 3.10525 -0.00000 0.00000 0.00001 0.00001 3.10526 D1 1.12508 0.00001 0.00000 -0.00033 -0.00033 1.12475 D2 -1.17031 -0.00000 0.00000 -0.00038 -0.00038 -1.17069 D3 -3.13743 -0.00000 0.00000 -0.00039 -0.00039 -3.13782 D4 -0.98840 0.00000 0.00000 -0.00042 -0.00042 -0.98882 D5 2.99940 -0.00000 0.00000 -0.00047 -0.00047 2.99893 D6 1.03228 -0.00001 0.00000 -0.00047 -0.00047 1.03180 D7 -3.06890 0.00000 0.00000 -0.00040 -0.00040 -3.06930 D8 0.91890 -0.00000 0.00000 -0.00045 -0.00045 0.91845 D9 -1.04823 -0.00001 0.00000 -0.00046 -0.00046 -1.04868 D10 -2.94447 -0.00000 0.00000 -0.00020 -0.00020 -2.94467 D11 0.81814 -0.00000 0.00000 -0.00035 -0.00035 0.81779 D12 -1.20385 -0.00000 0.00000 -0.00032 -0.00032 -1.20417 D13 -0.64501 -0.00000 0.00000 -0.00024 -0.00024 -0.64525 D14 3.11761 -0.00000 0.00000 -0.00039 -0.00039 3.11721 D15 1.09561 -0.00000 0.00000 -0.00036 -0.00036 1.09525 D16 1.29357 0.00000 0.00000 -0.00015 -0.00015 1.29343 D17 -1.22700 0.00000 0.00000 -0.00030 -0.00030 -1.22729 D18 3.03419 0.00000 0.00000 -0.00026 -0.00026 3.03393 D19 -2.76989 0.00000 0.00000 0.00246 0.00246 -2.76743 D20 -0.56779 0.00001 0.00000 0.00249 0.00249 -0.56530 D21 1.47254 0.00001 0.00000 0.00257 0.00257 1.47511 D22 -3.10059 0.00000 0.00000 0.00095 0.00095 -3.09964 D23 -0.95793 0.00000 0.00000 0.00102 0.00102 -0.95691 D24 1.10956 0.00001 0.00000 0.00112 0.00112 1.11068 D25 0.65986 -0.00000 0.00000 0.00079 0.00079 0.66065 D26 2.80252 0.00000 0.00000 0.00085 0.00085 2.80337 D27 -1.41318 0.00001 0.00000 0.00096 0.00096 -1.41222 D28 -1.00276 -0.00000 0.00000 0.00084 0.00084 -1.00193 D29 1.13990 0.00000 0.00000 0.00090 0.00090 1.14080 D30 -3.07580 0.00001 0.00000 0.00101 0.00101 -3.07479 D31 2.08521 0.00000 0.00000 -0.00115 -0.00115 2.08406 D32 -2.06207 0.00000 0.00000 -0.00111 -0.00111 -2.06318 D33 0.05291 -0.00000 0.00000 -0.00122 -0.00122 0.05170 D34 1.03493 0.00000 0.00000 0.00044 0.00044 1.03536 D35 3.13614 0.00000 0.00000 0.00051 0.00051 3.13665 D36 -1.04778 0.00000 0.00000 0.00050 0.00050 -1.04729 D37 -3.07236 0.00000 0.00000 0.00049 0.00049 -3.07187 D38 -0.97115 0.00000 0.00000 0.00057 0.00057 -0.97057 D39 1.12811 0.00000 0.00000 0.00056 0.00056 1.12867 D40 -1.11997 0.00001 0.00000 0.00055 0.00055 -1.11943 D41 0.98124 0.00001 0.00000 0.00062 0.00062 0.98186 D42 3.08050 0.00001 0.00000 0.00061 0.00061 3.08111 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004911 0.001800 NO RMS Displacement 0.001483 0.001200 NO Predicted change in Energy=-6.573703D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170668 0.004844 0.046807 2 1 0 0.238694 0.067704 1.137084 3 1 0 1.183987 0.058476 -0.357115 4 6 0 -0.730701 1.097052 -0.520303 5 6 0 -0.331928 2.471058 -0.370837 6 1 0 -1.095305 3.197329 -0.619586 7 6 0 1.067602 2.906783 -0.683846 8 1 0 1.213627 3.965538 -0.478181 9 1 0 1.810929 2.331738 -0.133026 10 1 0 1.240030 2.737619 -1.753670 11 1 0 -1.772815 0.954047 -0.226357 12 1 0 -0.226763 -0.980009 -0.208264 13 1 0 -0.739981 0.934035 -1.729978 14 8 0 -0.771588 0.622029 -3.196695 15 6 0 -1.141298 1.816450 -3.784595 16 1 0 -0.365421 2.190628 -4.485324 17 6 0 -2.468785 1.745999 -4.553427 18 1 0 -3.283003 1.448830 -3.885405 19 1 0 -2.726253 2.714394 -4.998829 20 1 0 -2.407000 1.006492 -5.357821 21 1 0 -1.244576 2.626475 -3.024845 22 17 0 -0.470622 3.057900 1.825621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094204 0.000000 3 H 1.092175 1.768133 0.000000 4 C 1.525450 2.178581 2.184330 0.000000 5 C 2.551321 2.894053 2.849339 1.438489 0.000000 6 H 3.498389 3.828836 3.887989 2.134000 1.082631 7 C 3.124035 3.473218 2.869346 2.556514 1.498838 8 H 4.129222 4.330437 3.909050 3.465602 2.152611 9 H 2.852584 3.034955 2.368754 2.852072 2.160509 10 H 3.442864 4.060489 3.021806 2.845423 2.110529 11 H 2.180076 2.586647 3.092220 1.092180 2.097225 12 H 1.092222 1.767573 1.758074 2.159978 3.456494 13 H 2.202190 3.150933 2.520518 1.220645 2.091940 14 O 3.433522 4.484371 3.493577 2.718528 3.405538 15 C 4.436531 5.402352 4.499449 3.367747 3.568941 16 H 5.060163 6.040134 4.897841 4.129252 4.124168 17 C 5.582158 6.521429 5.813735 4.439387 4.752466 18 H 5.429109 6.287706 5.859685 4.238149 4.701700 19 H 6.418119 7.310630 6.624907 5.162869 5.216352 20 H 6.071053 7.075649 6.229044 5.120524 5.596507 21 H 4.279125 5.105785 4.428241 2.979250 2.810843 22 Cl 3.591181 3.149363 4.061849 3.068538 2.277729 6 7 8 9 10 6 H 0.000000 7 C 2.183280 0.000000 8 H 2.437479 1.088386 0.000000 9 H 3.071186 1.089318 1.773472 0.000000 10 H 2.636526 1.096755 1.770693 1.765546 0.000000 11 H 2.376123 3.477131 4.248685 3.840568 3.819823 12 H 4.286455 4.124161 5.158102 3.889154 4.284917 13 H 2.545923 2.872887 3.817537 3.318279 2.678417 14 O 3.657657 3.862270 4.744518 4.356440 3.256478 15 C 3.453436 3.960140 4.593106 4.723889 3.262504 16 H 4.060801 4.125247 4.658421 4.868152 3.215370 17 C 4.412246 5.369089 5.924031 6.180534 4.751554 18 H 4.302191 5.594941 6.177594 6.388116 5.163632 19 H 4.697978 5.748863 6.125706 6.663970 5.124744 20 H 5.382489 6.126174 6.758386 6.844391 5.411796 21 H 2.476576 3.302274 3.784355 4.217297 2.793117 22 Cl 2.527589 2.947270 2.994663 3.093394 3.979980 11 12 13 14 15 11 H 0.000000 12 H 2.476121 0.000000 13 H 1.824287 2.498514 0.000000 14 O 3.152079 3.434251 1.499869 0.000000 15 C 3.715321 4.631058 2.271819 1.381649 0.000000 16 H 4.652815 5.325918 3.051434 2.070275 1.110413 17 C 4.453662 5.598055 3.408800 2.446326 1.535672 18 H 3.989249 5.362949 3.373105 2.732238 2.175363 19 H 5.175361 6.545653 4.219045 3.383252 2.189235 20 H 5.170771 5.934438 3.993175 2.737307 2.175563 21 H 3.302663 4.687835 2.189897 2.066653 1.115359 22 Cl 3.214423 4.527788 4.150379 5.589966 5.784940 16 17 18 19 20 16 H 0.000000 17 C 2.150924 0.000000 18 H 3.069601 1.094309 0.000000 19 H 2.472154 1.096568 1.775201 0.000000 20 H 2.516242 1.094412 1.769478 1.774183 0.000000 21 H 1.759509 2.147206 2.506511 2.469760 3.068934 22 Cl 6.371126 6.812195 6.566157 7.195762 7.717492 21 22 21 H 0.000000 22 Cl 4.930735 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870299 2.124781 -0.075357 2 1 0 1.927520 2.221252 -0.340419 3 1 0 0.775688 2.297696 0.998884 4 6 0 0.312851 0.766191 -0.488251 5 6 0 0.839162 -0.417480 0.137186 6 1 0 0.544821 -1.349182 -0.329060 7 6 0 1.011988 -0.492713 1.624125 8 1 0 1.458992 -1.437147 1.928784 9 1 0 1.615726 0.327490 2.010623 10 1 0 0.017725 -0.419873 2.081298 11 1 0 0.278103 0.656806 -1.574384 12 1 0 0.323572 2.924178 -0.580336 13 1 0 -0.861045 0.766120 -0.153674 14 8 0 -2.312997 0.869604 0.207897 15 6 0 -2.725238 -0.444747 0.315096 16 1 0 -3.098798 -0.679697 1.334051 17 6 0 -3.822896 -0.835343 -0.685338 18 1 0 -3.474955 -0.688417 -1.712403 19 1 0 -4.116258 -1.885537 -0.569175 20 1 0 -4.712557 -0.214822 -0.539755 21 1 0 -1.874596 -1.149466 0.160798 22 17 0 2.987238 -0.737080 -0.549598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3884826 0.6002014 0.5582342 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 444.2456453929 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.45D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262064/Gau-1051260.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000065 0.000055 0.000027 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= 9103692. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1161 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1292. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1210 369. Error on total polarization charges = 0.02454 SCF Done: E(RB3LYP) = -772.718837818 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0034 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 0.000002073 0.000003276 0.000001471 2 1 0.000002078 0.000002426 0.000000558 3 1 0.000000579 0.000001208 0.000000284 4 6 -0.000000121 0.000002031 0.000003075 5 6 -0.000003130 -0.000000480 -0.000005244 6 1 0.000000406 0.000000401 0.000001135 7 6 -0.000001441 -0.000004113 -0.000001812 8 1 -0.000000252 0.000001105 -0.000004366 9 1 -0.000000067 0.000001961 -0.000002512 10 1 0.000003557 0.000003525 -0.000001302 11 1 0.000000458 -0.000001861 -0.000000461 12 1 0.000000978 0.000001500 0.000002375 13 1 0.000000495 0.000000813 -0.000000258 14 8 -0.000002513 0.000000744 0.000000036 15 6 0.000000186 0.000001861 0.000001680 16 1 -0.000000519 -0.000002069 -0.000000550 17 6 -0.000001377 -0.000004514 0.000001386 18 1 -0.000000890 -0.000000603 0.000000886 19 1 -0.000000064 -0.000003767 -0.000001104 20 1 -0.000001177 -0.000005228 0.000001508 21 1 -0.000000560 -0.000002946 0.000000317 22 17 0.000001301 0.000004731 0.000002900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005244 RMS 0.000002159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006593 RMS 0.000001603 Search for a saddle point. Step number 10 out of a maximum of 112 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 --- -0.03042 0.00122 0.00157 0.00252 0.00391 Eigenvalues --- 0.00446 0.00950 0.01466 0.02380 0.02942 Eigenvalues --- 0.03858 0.04100 0.04268 0.04351 0.04409 Eigenvalues --- 0.04473 0.04497 0.04727 0.04982 0.05078 Eigenvalues --- 0.05705 0.05783 0.05950 0.08594 0.09120 Eigenvalues --- 0.10113 0.11010 0.11222 0.11536 0.11754 Eigenvalues --- 0.11947 0.12245 0.12388 0.13217 0.14301 Eigenvalues --- 0.14778 0.15423 0.15777 0.16835 0.19159 Eigenvalues --- 0.20197 0.23299 0.25041 0.25689 0.26753 Eigenvalues --- 0.28116 0.29307 0.31831 0.31909 0.31955 Eigenvalues --- 0.32215 0.32327 0.32414 0.32831 0.33224 Eigenvalues --- 0.33434 0.33986 0.34707 0.36937 0.40345 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D13 1 -0.65939 0.57511 0.31175 -0.13062 0.11137 D11 A18 A38 D26 D25 1 -0.10524 -0.08518 0.08500 -0.07955 -0.07749 RFO step: Lambda0=5.562101040D-10 Lambda=-1.17990607D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062635 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06775 -0.00000 0.00000 -0.00000 -0.00000 2.06774 R2 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R3 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88269 R4 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 R5 2.71835 -0.00000 0.00000 0.00002 0.00002 2.71837 R6 2.06392 0.00000 0.00000 -0.00000 -0.00000 2.06392 R7 2.30668 -0.00000 0.00000 -0.00008 -0.00008 2.30660 R8 2.04588 -0.00000 0.00000 -0.00000 -0.00000 2.04587 R9 2.83239 0.00000 0.00000 0.00000 0.00000 2.83240 R10 4.30428 0.00000 0.00000 0.00001 0.00001 4.30429 R11 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 R12 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R13 2.07257 -0.00000 0.00000 -0.00000 -0.00000 2.07256 R14 2.83434 -0.00000 0.00000 0.00019 0.00019 2.83453 R15 2.61094 -0.00000 0.00000 -0.00002 -0.00002 2.61092 R16 2.09838 0.00000 0.00000 0.00001 0.00001 2.09839 R17 2.90200 -0.00000 0.00000 -0.00001 -0.00001 2.90199 R18 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 R19 2.06794 -0.00000 0.00000 -0.00000 -0.00000 2.06794 R20 2.07221 -0.00000 0.00000 -0.00000 -0.00000 2.07221 R21 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 A1 1.88389 -0.00000 0.00000 0.00000 0.00000 1.88389 A2 1.94554 0.00000 0.00000 0.00001 0.00001 1.94555 A3 1.88296 -0.00000 0.00000 0.00000 0.00000 1.88296 A4 1.95581 -0.00000 0.00000 -0.00000 -0.00000 1.95581 A5 1.87079 0.00000 0.00000 -0.00000 -0.00000 1.87079 A6 1.92173 -0.00000 0.00000 -0.00001 -0.00001 1.92172 A7 2.07312 -0.00000 0.00000 -0.00002 -0.00002 2.07310 A8 1.94980 -0.00000 0.00000 -0.00001 -0.00001 1.94979 A9 1.85178 0.00000 0.00000 0.00001 0.00001 1.85178 A10 1.94079 0.00000 0.00000 0.00003 0.00003 1.94082 A11 1.80559 -0.00000 0.00000 -0.00002 -0.00002 1.80557 A12 1.81520 0.00000 0.00000 0.00001 0.00001 1.81521 A13 2.00581 0.00000 0.00000 0.00002 0.00002 2.00583 A14 2.11160 -0.00000 0.00000 -0.00002 -0.00002 2.11158 A15 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A16 1.99917 0.00000 0.00000 0.00002 0.00002 1.99919 A17 1.57659 -0.00000 0.00000 -0.00002 -0.00002 1.57657 A18 1.75518 -0.00000 0.00000 -0.00001 -0.00001 1.75517 A19 1.94831 -0.00000 0.00000 -0.00001 -0.00001 1.94830 A20 1.95854 -0.00000 0.00000 -0.00001 -0.00001 1.95854 A21 1.88144 0.00001 0.00000 0.00006 0.00006 1.88150 A22 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A23 1.88943 -0.00000 0.00000 -0.00004 -0.00004 1.88939 A24 1.88025 -0.00000 0.00000 -0.00001 -0.00001 1.88024 A25 1.81513 0.00000 0.00000 0.00004 0.00004 1.81517 A26 1.95288 -0.00000 0.00000 0.00002 0.00002 1.95290 A27 1.98743 -0.00000 0.00000 -0.00005 -0.00005 1.98738 A28 1.94203 0.00000 0.00000 0.00001 0.00001 1.94204 A29 1.87919 0.00000 0.00000 -0.00000 -0.00000 1.87919 A30 1.82330 -0.00000 0.00000 0.00001 0.00001 1.82331 A31 1.86952 0.00000 0.00000 0.00001 0.00001 1.86954 A32 1.92838 0.00000 0.00000 0.00001 0.00001 1.92840 A33 1.94529 -0.00000 0.00000 0.00001 0.00001 1.94530 A34 1.92855 -0.00000 0.00000 -0.00003 -0.00003 1.92853 A35 1.88922 0.00000 0.00000 0.00001 0.00001 1.88923 A36 1.88304 0.00000 0.00000 -0.00000 -0.00000 1.88304 A37 1.88751 0.00000 0.00000 -0.00000 -0.00000 1.88751 A38 3.21138 -0.00000 0.00000 0.00000 0.00000 3.21138 A39 3.10526 -0.00000 0.00000 -0.00003 -0.00003 3.10523 D1 1.12475 0.00000 0.00000 -0.00013 -0.00013 1.12462 D2 -1.17069 -0.00000 0.00000 -0.00015 -0.00015 -1.17084 D3 -3.13782 -0.00000 0.00000 -0.00017 -0.00017 -3.13798 D4 -0.98882 0.00000 0.00000 -0.00014 -0.00014 -0.98896 D5 2.99893 -0.00000 0.00000 -0.00016 -0.00016 2.99877 D6 1.03180 -0.00000 0.00000 -0.00018 -0.00018 1.03163 D7 -3.06930 0.00000 0.00000 -0.00013 -0.00013 -3.06944 D8 0.91845 -0.00000 0.00000 -0.00015 -0.00015 0.91829 D9 -1.04868 -0.00000 0.00000 -0.00017 -0.00017 -1.04885 D10 -2.94467 -0.00000 0.00000 0.00002 0.00002 -2.94465 D11 0.81779 -0.00000 0.00000 -0.00002 -0.00002 0.81777 D12 -1.20417 0.00000 0.00000 0.00001 0.00001 -1.20416 D13 -0.64525 0.00000 0.00000 0.00003 0.00003 -0.64523 D14 3.11721 0.00000 0.00000 -0.00002 -0.00002 3.11719 D15 1.09525 0.00000 0.00000 0.00001 0.00001 1.09527 D16 1.29343 0.00000 0.00000 0.00004 0.00004 1.29347 D17 -1.22729 0.00000 0.00000 -0.00000 -0.00000 -1.22730 D18 3.03393 0.00000 0.00000 0.00003 0.00003 3.03396 D19 -2.76743 0.00000 0.00000 0.00089 0.00089 -2.76654 D20 -0.56530 -0.00000 0.00000 0.00085 0.00085 -0.56445 D21 1.47511 0.00000 0.00000 0.00089 0.00089 1.47600 D22 -3.09964 -0.00000 0.00000 0.00006 0.00006 -3.09958 D23 -0.95691 -0.00000 0.00000 0.00005 0.00005 -0.95686 D24 1.11068 0.00000 0.00000 0.00007 0.00007 1.11075 D25 0.66065 -0.00000 0.00000 0.00001 0.00001 0.66066 D26 2.80337 -0.00000 0.00000 0.00000 0.00000 2.80338 D27 -1.41222 0.00000 0.00000 0.00003 0.00003 -1.41219 D28 -1.00193 0.00000 0.00000 0.00003 0.00003 -1.00189 D29 1.14080 0.00000 0.00000 0.00002 0.00002 1.14083 D30 -3.07479 0.00000 0.00000 0.00005 0.00005 -3.07474 D31 2.08406 -0.00000 0.00000 -0.00084 -0.00084 2.08322 D32 -2.06318 -0.00000 0.00000 -0.00086 -0.00086 -2.06404 D33 0.05170 -0.00000 0.00000 -0.00087 -0.00087 0.05083 D34 1.03536 0.00000 0.00000 0.00022 0.00022 1.03559 D35 3.13665 0.00000 0.00000 0.00025 0.00025 3.13690 D36 -1.04729 0.00000 0.00000 0.00024 0.00024 -1.04705 D37 -3.07187 -0.00000 0.00000 0.00022 0.00022 -3.07165 D38 -0.97057 0.00000 0.00000 0.00025 0.00025 -0.97033 D39 1.12867 -0.00000 0.00000 0.00024 0.00024 1.12891 D40 -1.11943 0.00000 0.00000 0.00024 0.00024 -1.11919 D41 0.98186 0.00000 0.00000 0.00026 0.00026 0.98213 D42 3.08111 0.00000 0.00000 0.00025 0.00025 3.08136 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001805 0.001800 NO RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-5.621425D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170970 0.004837 0.046927 2 1 0 0.239507 0.067852 1.137161 3 1 0 1.184091 0.058499 -0.357487 4 6 0 -0.730765 1.096883 -0.519915 5 6 0 -0.332102 2.470954 -0.370672 6 1 0 -1.095652 3.197135 -0.619145 7 6 0 1.067275 2.906796 -0.684213 8 1 0 1.213278 3.965567 -0.478614 9 1 0 1.810850 2.331825 -0.133655 10 1 0 1.239375 2.737672 -1.754094 11 1 0 -1.772748 0.953734 -0.225578 12 1 0 -0.226501 -0.980083 -0.207823 13 1 0 -0.740452 0.933826 -1.729537 14 8 0 -0.772511 0.621715 -3.196325 15 6 0 -1.141466 1.816318 -3.784303 16 1 0 -0.365062 2.190330 -4.484549 17 6 0 -2.468518 1.746331 -4.553918 18 1 0 -3.283263 1.449564 -3.886360 19 1 0 -2.725321 2.714774 -4.999599 20 1 0 -2.406531 1.006701 -5.358183 21 1 0 -1.244938 2.626292 -3.024526 22 17 0 -0.470017 3.057893 1.825814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094202 0.000000 3 H 1.092174 1.768134 0.000000 4 C 1.525451 2.178585 2.184330 0.000000 5 C 2.551315 2.893993 2.849378 1.438498 0.000000 6 H 3.498392 3.828794 3.888024 2.134021 1.082629 7 C 3.123987 3.473068 2.869354 2.556507 1.498841 8 H 4.129163 4.330259 3.909055 3.465596 2.152607 9 H 2.852489 3.034743 2.368743 2.852032 2.160504 10 H 3.442899 4.060422 3.021843 2.845494 2.110577 11 H 2.180070 2.586699 3.092207 1.092179 2.097253 12 H 1.092221 1.767572 1.758073 2.159971 3.456491 13 H 2.202166 3.150902 2.520433 1.220601 2.091896 14 O 3.433566 4.484422 3.493495 2.718584 3.405578 15 C 4.436471 5.402317 4.499024 3.367862 3.568823 16 H 5.059445 6.039374 4.896655 4.128885 4.123569 17 C 5.582783 6.522197 5.813808 4.440129 4.752778 18 H 5.430443 6.289260 5.860483 4.239408 4.702410 19 H 6.418698 7.311376 6.624840 5.163661 5.216696 20 H 6.071446 7.076188 6.228854 5.121051 5.596657 21 H 4.279094 5.105764 4.427961 2.979352 2.810754 22 Cl 3.591163 3.149287 4.061926 3.068549 2.277733 6 7 8 9 10 6 H 0.000000 7 C 2.183297 0.000000 8 H 2.437497 1.088386 0.000000 9 H 3.071191 1.089316 1.773472 0.000000 10 H 2.636582 1.096753 1.770665 1.765536 0.000000 11 H 2.376174 3.477144 4.248708 3.840542 3.819906 12 H 4.286462 4.124152 5.158076 3.889092 4.285026 13 H 2.545919 2.872837 3.817502 3.318190 2.678465 14 O 3.657741 3.862268 4.744540 4.356396 3.256531 15 C 3.453546 3.959576 4.592567 4.723257 3.261756 16 H 4.060636 4.124011 4.657267 4.866713 3.213905 17 C 4.412712 5.368718 5.923574 6.180172 4.750815 18 H 4.302830 5.595039 6.177530 6.388362 5.163336 19 H 4.698603 5.748323 6.125058 6.663401 5.123733 20 H 5.382833 6.125658 6.757817 6.843826 5.410948 21 H 2.476692 3.301829 3.783932 4.216834 2.792528 22 Cl 2.527574 2.947258 2.994619 3.093387 3.979987 11 12 13 14 15 11 H 0.000000 12 H 2.476054 0.000000 13 H 1.824260 2.498561 0.000000 14 O 3.152150 3.434389 1.499969 0.000000 15 C 3.715790 4.631223 2.271931 1.381638 0.000000 16 H 4.652912 5.325515 3.051199 2.070288 1.110420 17 C 4.454978 5.598974 3.409326 2.446274 1.535666 18 H 3.991094 5.364570 3.373983 2.732281 2.175366 19 H 5.176865 6.546540 4.219572 3.383217 2.189238 20 H 5.171858 5.935154 3.993520 2.737127 2.175538 21 H 3.303051 4.687960 2.189964 2.066648 1.115360 22 Cl 3.214468 4.527718 4.150339 5.590022 5.784961 16 17 18 19 20 16 H 0.000000 17 C 2.150924 0.000000 18 H 3.069603 1.094309 0.000000 19 H 2.472072 1.096568 1.775206 0.000000 20 H 2.516309 1.094412 1.769477 1.774182 0.000000 21 H 1.759521 2.147212 2.506435 2.469874 3.068930 22 Cl 6.370586 6.812869 6.567344 7.196554 7.717985 21 22 21 H 0.000000 22 Cl 4.930779 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870543 2.124804 -0.074397 2 1 0 1.927884 2.221289 -0.338967 3 1 0 0.775496 2.297193 0.999890 4 6 0 0.313106 0.766487 -0.488207 5 6 0 0.839151 -0.417564 0.136754 6 1 0 0.544918 -1.349004 -0.330077 7 6 0 1.011542 -0.493565 1.623707 8 1 0 1.458438 -1.438166 1.928003 9 1 0 1.615190 0.326424 2.010794 10 1 0 0.017176 -0.420961 2.080689 11 1 0 0.278659 0.657720 -1.574411 12 1 0 0.324116 2.924512 -0.579207 13 1 0 -0.860839 0.766305 -0.153962 14 8 0 -2.312974 0.869719 0.207313 15 6 0 -2.725125 -0.444623 0.314825 16 1 0 -3.098076 -0.679555 1.334015 17 6 0 -3.823391 -0.835212 -0.684936 18 1 0 -3.476000 -0.688522 -1.712221 19 1 0 -4.116886 -1.885330 -0.568424 20 1 0 -4.712853 -0.214498 -0.538959 21 1 0 -1.874574 -1.149341 0.160023 22 17 0 2.987423 -0.736928 -0.549539 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3888181 0.6001745 0.5581782 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 444.2439116228 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.45D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262064/Gau-1051260.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000147 0.000013 0.000021 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9103692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1461 775. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1167 635. Error on total polarization charges = 0.02454 SCF Done: E(RB3LYP) = -772.718837846 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0034 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 0.000001645 0.000001598 0.000001007 2 1 0.000001373 0.000002238 0.000001005 3 1 0.000000799 0.000001288 0.000000633 4 6 0.000000394 0.000001487 0.000001916 5 6 0.000000325 0.000000002 -0.000000565 6 1 -0.000000088 0.000000508 -0.000001328 7 6 -0.000000233 0.000001347 -0.000001160 8 1 0.000000143 0.000001470 -0.000002563 9 1 0.000000758 0.000001973 -0.000001615 10 1 -0.000000194 0.000000195 -0.000001629 11 1 0.000000589 0.000001000 0.000000999 12 1 0.000001089 0.000001079 0.000001995 13 1 -0.000000573 0.000000148 -0.000000003 14 8 0.000002098 -0.000002659 0.000000369 15 6 -0.000001440 -0.000001448 0.000000205 16 1 -0.000001261 -0.000002324 -0.000000587 17 6 -0.000001830 -0.000001551 0.000000091 18 1 -0.000000629 -0.000001848 0.000001229 19 1 -0.000001242 -0.000003053 -0.000000150 20 1 -0.000001821 -0.000003629 0.000001194 21 1 -0.000000573 -0.000000913 -0.000000134 22 17 0.000000671 0.000003093 -0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003629 RMS 0.000001410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002791 RMS 0.000000615 Search for a saddle point. Step number 11 out of a maximum of 112 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 --- -0.03035 0.00148 0.00155 0.00238 0.00388 Eigenvalues --- 0.00453 0.00951 0.01464 0.02381 0.02951 Eigenvalues --- 0.03860 0.04101 0.04268 0.04352 0.04411 Eigenvalues --- 0.04473 0.04501 0.04729 0.04989 0.05075 Eigenvalues --- 0.05706 0.05799 0.05953 0.08598 0.09121 Eigenvalues --- 0.10114 0.11010 0.11232 0.11536 0.11754 Eigenvalues --- 0.11949 0.12244 0.12391 0.13223 0.14306 Eigenvalues --- 0.14778 0.15423 0.15781 0.16841 0.19166 Eigenvalues --- 0.20192 0.23299 0.25051 0.25691 0.26753 Eigenvalues --- 0.28116 0.29308 0.31832 0.31909 0.31955 Eigenvalues --- 0.32215 0.32327 0.32414 0.32832 0.33224 Eigenvalues --- 0.33434 0.33986 0.34707 0.36942 0.40351 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D13 1 -0.66005 0.57472 0.31181 -0.13055 0.11117 D11 A38 A18 D26 D25 1 -0.10542 0.08561 -0.08520 -0.07925 -0.07718 RFO step: Lambda0=1.057064158D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020783 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R2 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R3 2.88269 0.00000 0.00000 0.00000 0.00000 2.88269 R4 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 R5 2.71837 -0.00000 0.00000 -0.00000 -0.00000 2.71837 R6 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 R7 2.30660 0.00000 0.00000 -0.00000 -0.00000 2.30660 R8 2.04587 0.00000 0.00000 -0.00000 -0.00000 2.04587 R9 2.83240 0.00000 0.00000 0.00000 0.00000 2.83240 R10 4.30429 0.00000 0.00000 0.00002 0.00002 4.30431 R11 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R12 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R13 2.07256 0.00000 0.00000 -0.00000 -0.00000 2.07256 R14 2.83453 0.00000 0.00000 0.00004 0.00004 2.83457 R15 2.61092 0.00000 0.00000 0.00000 0.00000 2.61092 R16 2.09839 -0.00000 0.00000 -0.00000 -0.00000 2.09839 R17 2.90199 0.00000 0.00000 0.00001 0.00001 2.90199 R18 2.10772 0.00000 0.00000 0.00000 0.00000 2.10773 R19 2.06794 -0.00000 0.00000 0.00000 0.00000 2.06794 R20 2.07221 -0.00000 0.00000 -0.00000 -0.00000 2.07221 R21 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 A1 1.88389 -0.00000 0.00000 0.00000 0.00000 1.88390 A2 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A3 1.88296 -0.00000 0.00000 -0.00000 -0.00000 1.88296 A4 1.95581 0.00000 0.00000 0.00000 0.00000 1.95581 A5 1.87079 -0.00000 0.00000 -0.00000 -0.00000 1.87079 A6 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A7 2.07310 0.00000 0.00000 -0.00000 -0.00000 2.07310 A8 1.94979 -0.00000 0.00000 0.00001 0.00001 1.94980 A9 1.85178 0.00000 0.00000 0.00002 0.00002 1.85181 A10 1.94082 -0.00000 0.00000 -0.00000 -0.00000 1.94082 A11 1.80557 -0.00000 0.00000 -0.00000 -0.00000 1.80557 A12 1.81521 0.00000 0.00000 -0.00002 -0.00002 1.81519 A13 2.00583 -0.00000 0.00000 -0.00000 -0.00000 2.00583 A14 2.11158 0.00000 0.00000 0.00001 0.00001 2.11158 A15 1.90648 0.00000 0.00000 -0.00000 -0.00000 1.90647 A16 1.99919 -0.00000 0.00000 0.00000 0.00000 1.99920 A17 1.57657 -0.00000 0.00000 -0.00001 -0.00001 1.57656 A18 1.75517 -0.00000 0.00000 0.00000 0.00000 1.75517 A19 1.94830 0.00000 0.00000 0.00000 0.00000 1.94830 A20 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A21 1.88150 -0.00000 0.00000 -0.00000 -0.00000 1.88150 A22 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A23 1.88939 -0.00000 0.00000 -0.00000 -0.00000 1.88939 A24 1.88024 -0.00000 0.00000 -0.00000 -0.00000 1.88024 A25 1.81517 -0.00000 0.00000 -0.00001 -0.00001 1.81516 A26 1.95290 -0.00000 0.00000 -0.00001 -0.00001 1.95290 A27 1.98738 0.00000 0.00000 0.00001 0.00001 1.98739 A28 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A29 1.87919 -0.00000 0.00000 0.00000 0.00000 1.87919 A30 1.82331 0.00000 0.00000 0.00000 0.00000 1.82331 A31 1.86954 -0.00000 0.00000 -0.00001 -0.00001 1.86953 A32 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A33 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A34 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A35 1.88923 0.00000 0.00000 -0.00000 -0.00000 1.88923 A36 1.88304 -0.00000 0.00000 -0.00000 -0.00000 1.88303 A37 1.88751 -0.00000 0.00000 0.00000 0.00000 1.88751 A38 3.21138 -0.00000 0.00000 -0.00001 -0.00001 3.21137 A39 3.10523 0.00000 0.00000 0.00001 0.00001 3.10524 D1 1.12462 0.00000 0.00000 -0.00005 -0.00005 1.12457 D2 -1.17084 0.00000 0.00000 -0.00005 -0.00005 -1.17089 D3 -3.13798 -0.00000 0.00000 -0.00004 -0.00004 -3.13802 D4 -0.98896 0.00000 0.00000 -0.00005 -0.00005 -0.98901 D5 2.99877 0.00000 0.00000 -0.00005 -0.00005 2.99872 D6 1.03163 -0.00000 0.00000 -0.00004 -0.00004 1.03159 D7 -3.06944 0.00000 0.00000 -0.00005 -0.00005 -3.06949 D8 0.91829 0.00000 0.00000 -0.00005 -0.00005 0.91824 D9 -1.04885 -0.00000 0.00000 -0.00004 -0.00004 -1.04889 D10 -2.94465 -0.00000 0.00000 -0.00003 -0.00003 -2.94468 D11 0.81777 0.00000 0.00000 -0.00004 -0.00004 0.81773 D12 -1.20416 -0.00000 0.00000 -0.00005 -0.00005 -1.20420 D13 -0.64523 0.00000 0.00000 -0.00003 -0.00003 -0.64525 D14 3.11719 0.00000 0.00000 -0.00004 -0.00004 3.11716 D15 1.09527 -0.00000 0.00000 -0.00004 -0.00004 1.09522 D16 1.29347 -0.00000 0.00000 -0.00006 -0.00006 1.29341 D17 -1.22730 -0.00000 0.00000 -0.00007 -0.00007 -1.22736 D18 3.03396 -0.00000 0.00000 -0.00007 -0.00007 3.03389 D19 -2.76654 0.00000 0.00000 0.00006 0.00006 -2.76648 D20 -0.56445 0.00000 0.00000 0.00007 0.00007 -0.56437 D21 1.47600 0.00000 0.00000 0.00005 0.00005 1.47606 D22 -3.09958 -0.00000 0.00000 0.00005 0.00005 -3.09953 D23 -0.95686 -0.00000 0.00000 0.00005 0.00005 -0.95681 D24 1.11075 -0.00000 0.00000 0.00005 0.00005 1.11080 D25 0.66066 -0.00000 0.00000 0.00004 0.00004 0.66070 D26 2.80338 0.00000 0.00000 0.00004 0.00004 2.80342 D27 -1.41219 0.00000 0.00000 0.00004 0.00004 -1.41215 D28 -1.00189 0.00000 0.00000 0.00005 0.00005 -1.00184 D29 1.14083 0.00000 0.00000 0.00005 0.00005 1.14088 D30 -3.07474 0.00000 0.00000 0.00005 0.00005 -3.07469 D31 2.08322 0.00000 0.00000 0.00029 0.00029 2.08351 D32 -2.06404 0.00000 0.00000 0.00030 0.00030 -2.06374 D33 0.05083 0.00000 0.00000 0.00030 0.00030 0.05112 D34 1.03559 0.00000 0.00000 0.00008 0.00008 1.03567 D35 3.13690 0.00000 0.00000 0.00008 0.00008 3.13698 D36 -1.04705 0.00000 0.00000 0.00008 0.00008 -1.04696 D37 -3.07165 0.00000 0.00000 0.00008 0.00008 -3.07156 D38 -0.97033 0.00000 0.00000 0.00008 0.00008 -0.97025 D39 1.12891 0.00000 0.00000 0.00008 0.00008 1.12899 D40 -1.11919 0.00000 0.00000 0.00008 0.00008 -1.11911 D41 0.98213 -0.00000 0.00000 0.00008 0.00008 0.98220 D42 3.08136 0.00000 0.00000 0.00008 0.00008 3.08144 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000809 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-7.786453D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5255 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0922 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4385 -DE/DX = 0.0 ! ! R6 R(4,11) 1.0922 -DE/DX = 0.0 ! ! R7 R(4,13) 1.2206 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0826 -DE/DX = 0.0 ! ! R9 R(5,7) 1.4988 -DE/DX = 0.0 ! ! R10 R(5,22) 2.2777 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0884 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0968 -DE/DX = 0.0 ! ! R14 R(13,14) 1.5 -DE/DX = 0.0 ! ! R15 R(14,15) 1.3816 -DE/DX = 0.0 ! ! R16 R(15,16) 1.1104 -DE/DX = 0.0 ! ! R17 R(15,17) 1.5357 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1154 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0943 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0966 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9392 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.4716 -DE/DX = 0.0 ! ! A3 A(2,1,12) 107.8858 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.0597 -DE/DX = 0.0 ! ! A5 A(3,1,12) 107.1882 -DE/DX = 0.0 ! ! A6 A(4,1,12) 110.1066 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.7799 -DE/DX = 0.0 ! ! A8 A(1,4,11) 111.7149 -DE/DX = 0.0 ! ! A9 A(1,4,13) 106.0994 -DE/DX = 0.0 ! ! A10 A(5,4,11) 111.2009 -DE/DX = 0.0 ! ! A11 A(5,4,13) 103.4514 -DE/DX = 0.0 ! ! A12 A(11,4,13) 104.0041 -DE/DX = 0.0 ! ! A13 A(4,5,6) 114.9258 -DE/DX = 0.0 ! ! A14 A(4,5,7) 120.9845 -DE/DX = 0.0 ! ! A15 A(4,5,22) 109.2331 -DE/DX = 0.0 ! ! A16 A(6,5,7) 114.5454 -DE/DX = 0.0 ! ! A17 A(6,5,22) 90.3309 -DE/DX = 0.0 ! ! A18 A(7,5,22) 100.5636 -DE/DX = 0.0 ! ! A19 A(5,7,8) 111.6294 -DE/DX = 0.0 ! ! A20 A(5,7,9) 112.2159 -DE/DX = 0.0 ! ! A21 A(5,7,10) 107.802 -DE/DX = 0.0 ! ! A22 A(8,7,9) 109.0518 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.2541 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.7297 -DE/DX = 0.0 ! ! A25 A(13,14,15) 104.0016 -DE/DX = 0.0 ! ! A26 A(14,15,16) 111.8932 -DE/DX = 0.0 ! ! A27 A(14,15,17) 113.8684 -DE/DX = 0.0 ! ! A28 A(14,15,21) 111.2706 -DE/DX = 0.0 ! ! A29 A(16,15,17) 107.6696 -DE/DX = 0.0 ! ! A30 A(16,15,21) 104.4678 -DE/DX = 0.0 ! ! A31 A(17,15,21) 107.1166 -DE/DX = 0.0 ! ! A32 A(15,17,18) 110.4889 -DE/DX = 0.0 ! ! A33 A(15,17,19) 111.4576 -DE/DX = 0.0 ! ! A34 A(15,17,20) 110.4964 -DE/DX = 0.0 ! ! A35 A(18,17,19) 108.2449 -DE/DX = 0.0 ! ! A36 A(18,17,20) 107.89 -DE/DX = 0.0 ! ! A37 A(19,17,20) 108.1462 -DE/DX = 0.0 ! ! A38 L(4,13,14,8,-1) 183.9986 -DE/DX = 0.0 ! ! A39 L(4,13,14,8,-2) 177.9166 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 64.4357 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) -67.0841 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -179.7931 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -56.6633 -DE/DX = 0.0 ! ! D5 D(3,1,4,11) 171.8169 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 59.1079 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -175.8658 -DE/DX = 0.0 ! ! D8 D(12,1,4,11) 52.6144 -DE/DX = 0.0 ! ! D9 D(12,1,4,13) -60.0946 -DE/DX = 0.0 ! ! D10 D(1,4,5,6) -168.7159 -DE/DX = 0.0 ! ! D11 D(1,4,5,7) 46.8549 -DE/DX = 0.0 ! ! D12 D(1,4,5,22) -68.993 -DE/DX = 0.0 ! ! D13 D(11,4,5,6) -36.9688 -DE/DX = 0.0 ! ! D14 D(11,4,5,7) 178.602 -DE/DX = 0.0 ! ! D15 D(11,4,5,22) 62.7541 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 74.1103 -DE/DX = 0.0 ! ! D17 D(13,4,5,7) -70.3189 -DE/DX = 0.0 ! ! D18 D(13,4,5,22) 173.8331 -DE/DX = 0.0 ! ! D19 D(1,4,14,15) -158.5112 -DE/DX = 0.0 ! ! D20 D(5,4,14,15) -32.3403 -DE/DX = 0.0 ! ! D21 D(11,4,14,15) 84.5687 -DE/DX = 0.0 ! ! D22 D(4,5,7,8) -177.593 -DE/DX = 0.0 ! ! D23 D(4,5,7,9) -54.8242 -DE/DX = 0.0 ! ! D24 D(4,5,7,10) 63.6414 -DE/DX = 0.0 ! ! D25 D(6,5,7,8) 37.8528 -DE/DX = 0.0 ! ! D26 D(6,5,7,9) 160.6216 -DE/DX = 0.0 ! ! D27 D(6,5,7,10) -80.9128 -DE/DX = 0.0 ! ! D28 D(22,5,7,8) -57.4042 -DE/DX = 0.0 ! ! D29 D(22,5,7,9) 65.3646 -DE/DX = 0.0 ! ! D30 D(22,5,7,10) -176.1698 -DE/DX = 0.0 ! ! D31 D(13,14,15,16) 119.3598 -DE/DX = 0.0 ! ! D32 D(13,14,15,17) -118.2606 -DE/DX = 0.0 ! ! D33 D(13,14,15,21) 2.9123 -DE/DX = 0.0 ! ! D34 D(14,15,17,18) 59.3347 -DE/DX = 0.0 ! ! D35 D(14,15,17,19) 179.7314 -DE/DX = 0.0 ! ! D36 D(14,15,17,20) -59.9914 -DE/DX = 0.0 ! ! D37 D(16,15,17,18) -175.9923 -DE/DX = 0.0 ! ! D38 D(16,15,17,19) -55.5956 -DE/DX = 0.0 ! ! D39 D(16,15,17,20) 64.6816 -DE/DX = 0.0 ! ! D40 D(21,15,17,18) -64.1249 -DE/DX = 0.0 ! ! D41 D(21,15,17,19) 56.2718 -DE/DX = 0.0 ! ! D42 D(21,15,17,20) 176.5489 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170970 0.004837 0.046927 2 1 0 0.239507 0.067852 1.137161 3 1 0 1.184091 0.058499 -0.357487 4 6 0 -0.730765 1.096883 -0.519915 5 6 0 -0.332102 2.470954 -0.370672 6 1 0 -1.095652 3.197135 -0.619145 7 6 0 1.067275 2.906796 -0.684213 8 1 0 1.213278 3.965567 -0.478614 9 1 0 1.810850 2.331825 -0.133655 10 1 0 1.239375 2.737672 -1.754094 11 1 0 -1.772748 0.953734 -0.225578 12 1 0 -0.226501 -0.980083 -0.207823 13 1 0 -0.740452 0.933826 -1.729537 14 8 0 -0.772511 0.621715 -3.196325 15 6 0 -1.141466 1.816318 -3.784303 16 1 0 -0.365062 2.190330 -4.484549 17 6 0 -2.468518 1.746331 -4.553918 18 1 0 -3.283263 1.449564 -3.886360 19 1 0 -2.725321 2.714774 -4.999599 20 1 0 -2.406531 1.006701 -5.358183 21 1 0 -1.244938 2.626292 -3.024526 22 17 0 -0.470017 3.057893 1.825814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094202 0.000000 3 H 1.092174 1.768134 0.000000 4 C 1.525451 2.178585 2.184330 0.000000 5 C 2.551315 2.893993 2.849378 1.438498 0.000000 6 H 3.498392 3.828794 3.888024 2.134021 1.082629 7 C 3.123987 3.473068 2.869354 2.556507 1.498841 8 H 4.129163 4.330259 3.909055 3.465596 2.152607 9 H 2.852489 3.034743 2.368743 2.852032 2.160504 10 H 3.442899 4.060422 3.021843 2.845494 2.110577 11 H 2.180070 2.586699 3.092207 1.092179 2.097253 12 H 1.092221 1.767572 1.758073 2.159971 3.456491 13 H 2.202166 3.150902 2.520433 1.220601 2.091896 14 O 3.433566 4.484422 3.493495 2.718584 3.405578 15 C 4.436471 5.402317 4.499024 3.367862 3.568823 16 H 5.059445 6.039374 4.896655 4.128885 4.123569 17 C 5.582783 6.522197 5.813808 4.440129 4.752778 18 H 5.430443 6.289260 5.860483 4.239408 4.702410 19 H 6.418698 7.311376 6.624840 5.163661 5.216696 20 H 6.071446 7.076188 6.228854 5.121051 5.596657 21 H 4.279094 5.105764 4.427961 2.979352 2.810754 22 Cl 3.591163 3.149287 4.061926 3.068549 2.277733 6 7 8 9 10 6 H 0.000000 7 C 2.183297 0.000000 8 H 2.437497 1.088386 0.000000 9 H 3.071191 1.089316 1.773472 0.000000 10 H 2.636582 1.096753 1.770665 1.765536 0.000000 11 H 2.376174 3.477144 4.248708 3.840542 3.819906 12 H 4.286462 4.124152 5.158076 3.889092 4.285026 13 H 2.545919 2.872837 3.817502 3.318190 2.678465 14 O 3.657741 3.862268 4.744540 4.356396 3.256531 15 C 3.453546 3.959576 4.592567 4.723257 3.261756 16 H 4.060636 4.124011 4.657267 4.866713 3.213905 17 C 4.412712 5.368718 5.923574 6.180172 4.750815 18 H 4.302830 5.595039 6.177530 6.388362 5.163336 19 H 4.698603 5.748323 6.125058 6.663401 5.123733 20 H 5.382833 6.125658 6.757817 6.843826 5.410948 21 H 2.476692 3.301829 3.783932 4.216834 2.792528 22 Cl 2.527574 2.947258 2.994619 3.093387 3.979987 11 12 13 14 15 11 H 0.000000 12 H 2.476054 0.000000 13 H 1.824260 2.498561 0.000000 14 O 3.152150 3.434389 1.499969 0.000000 15 C 3.715790 4.631223 2.271931 1.381638 0.000000 16 H 4.652912 5.325515 3.051199 2.070288 1.110420 17 C 4.454978 5.598974 3.409326 2.446274 1.535666 18 H 3.991094 5.364570 3.373983 2.732281 2.175366 19 H 5.176865 6.546540 4.219572 3.383217 2.189238 20 H 5.171858 5.935154 3.993520 2.737127 2.175538 21 H 3.303051 4.687960 2.189964 2.066648 1.115360 22 Cl 3.214468 4.527718 4.150339 5.590022 5.784961 16 17 18 19 20 16 H 0.000000 17 C 2.150924 0.000000 18 H 3.069603 1.094309 0.000000 19 H 2.472072 1.096568 1.775206 0.000000 20 H 2.516309 1.094412 1.769477 1.774182 0.000000 21 H 1.759521 2.147212 2.506435 2.469874 3.068930 22 Cl 6.370586 6.812869 6.567344 7.196554 7.717985 21 22 21 H 0.000000 22 Cl 4.930779 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870543 2.124804 -0.074397 2 1 0 1.927884 2.221289 -0.338967 3 1 0 0.775496 2.297193 0.999890 4 6 0 0.313106 0.766487 -0.488207 5 6 0 0.839151 -0.417564 0.136754 6 1 0 0.544918 -1.349004 -0.330077 7 6 0 1.011542 -0.493565 1.623707 8 1 0 1.458438 -1.438166 1.928003 9 1 0 1.615190 0.326424 2.010794 10 1 0 0.017176 -0.420961 2.080689 11 1 0 0.278659 0.657720 -1.574411 12 1 0 0.324116 2.924512 -0.579207 13 1 0 -0.860839 0.766305 -0.153962 14 8 0 -2.312974 0.869719 0.207313 15 6 0 -2.725125 -0.444623 0.314825 16 1 0 -3.098076 -0.679555 1.334015 17 6 0 -3.823391 -0.835212 -0.684936 18 1 0 -3.476000 -0.688522 -1.712221 19 1 0 -4.116886 -1.885330 -0.568424 20 1 0 -4.712853 -0.214498 -0.538959 21 1 0 -1.874574 -1.149341 0.160023 22 17 0 2.987423 -0.736928 -0.549539 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3888181 0.6001745 0.5581782 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.47589 -19.02292 -10.22479 -10.17537 -10.16358 Alpha occ. eigenvalues -- -10.15003 -10.14527 -10.13605 -9.38982 -7.15074 Alpha occ. eigenvalues -- -7.14659 -7.14656 -0.90902 -0.81098 -0.73603 Alpha occ. eigenvalues -- -0.71915 -0.70332 -0.64957 -0.56399 -0.54296 Alpha occ. eigenvalues -- -0.47403 -0.45417 -0.42554 -0.41681 -0.40585 Alpha occ. eigenvalues -- -0.39894 -0.38591 -0.36092 -0.35738 -0.34983 Alpha occ. eigenvalues -- -0.33520 -0.33455 -0.31506 -0.28196 -0.26734 Alpha occ. eigenvalues -- -0.26703 -0.19876 -0.18767 Alpha virt. eigenvalues -- -0.03764 0.00840 0.02265 0.02792 0.02911 Alpha virt. eigenvalues -- 0.04401 0.04909 0.05216 0.06343 0.06636 Alpha virt. eigenvalues -- 0.07428 0.08062 0.08285 0.09084 0.09380 Alpha virt. eigenvalues -- 0.10238 0.11057 0.11159 0.11675 0.11825 Alpha virt. eigenvalues -- 0.12613 0.12894 0.13995 0.14523 0.15798 Alpha virt. eigenvalues -- 0.16374 0.17693 0.18129 0.18629 0.19440 Alpha virt. eigenvalues -- 0.20223 0.21089 0.22345 0.22632 0.23243 Alpha virt. eigenvalues -- 0.23624 0.24334 0.24717 0.25887 0.26182 Alpha virt. eigenvalues -- 0.26689 0.27441 0.27747 0.29086 0.29647 Alpha virt. eigenvalues -- 0.30598 0.31200 0.31959 0.32694 0.34590 Alpha virt. eigenvalues -- 0.37312 0.39188 0.39564 0.41791 0.42729 Alpha virt. eigenvalues -- 0.42970 0.44068 0.45071 0.45699 0.47595 Alpha virt. eigenvalues -- 0.48399 0.48942 0.50022 0.50137 0.51781 Alpha virt. eigenvalues -- 0.52126 0.53090 0.53573 0.54169 0.55051 Alpha virt. eigenvalues -- 0.56092 0.58026 0.58358 0.59797 0.60762 Alpha virt. eigenvalues -- 0.60977 0.61446 0.61838 0.63931 0.64788 Alpha virt. eigenvalues -- 0.65464 0.65670 0.66418 0.68571 0.68852 Alpha virt. eigenvalues -- 0.70302 0.70776 0.71487 0.72359 0.74336 Alpha virt. eigenvalues -- 0.75732 0.76206 0.77502 0.78837 0.79819 Alpha virt. eigenvalues -- 0.84585 0.85068 0.86142 0.90105 0.90748 Alpha virt. eigenvalues -- 0.91683 0.94623 0.97695 0.99288 1.00487 Alpha virt. eigenvalues -- 1.00987 1.02924 1.06767 1.08930 1.09555 Alpha virt. eigenvalues -- 1.10649 1.11221 1.14250 1.15435 1.16823 Alpha virt. eigenvalues -- 1.17711 1.20761 1.21627 1.23221 1.25900 Alpha virt. eigenvalues -- 1.28159 1.28623 1.30945 1.33385 1.35742 Alpha virt. eigenvalues -- 1.37316 1.39779 1.41341 1.42675 1.44631 Alpha virt. eigenvalues -- 1.45971 1.47753 1.48325 1.50054 1.50817 Alpha virt. eigenvalues -- 1.59427 1.61590 1.66529 1.72838 1.74682 Alpha virt. eigenvalues -- 1.75732 1.77592 1.78271 1.80597 1.82037 Alpha virt. eigenvalues -- 1.83723 1.86906 1.89527 1.91256 1.92557 Alpha virt. eigenvalues -- 1.93279 1.98030 2.04347 2.06988 2.13913 Alpha virt. eigenvalues -- 2.15640 2.16754 2.19386 2.20708 2.21340 Alpha virt. eigenvalues -- 2.23301 2.25014 2.25605 2.28908 2.30099 Alpha virt. eigenvalues -- 2.31944 2.33551 2.34290 2.34574 2.35591 Alpha virt. eigenvalues -- 2.37496 2.38812 2.40160 2.40894 2.41644 Alpha virt. eigenvalues -- 2.43605 2.45252 2.47399 2.48139 2.48834 Alpha virt. eigenvalues -- 2.51294 2.51888 2.53203 2.53917 2.56268 Alpha virt. eigenvalues -- 2.57814 2.65534 2.68423 2.69928 2.71234 Alpha virt. eigenvalues -- 2.71567 2.72940 2.74408 2.75464 2.79174 Alpha virt. eigenvalues -- 2.79799 2.82690 2.84591 2.87280 2.90806 Alpha virt. eigenvalues -- 2.94033 2.98145 3.00978 3.07032 3.18461 Alpha virt. eigenvalues -- 3.20494 3.22758 3.24186 3.27056 3.27850 Alpha virt. eigenvalues -- 3.28459 3.30559 3.32959 3.35962 3.37237 Alpha virt. eigenvalues -- 3.39914 3.40896 3.41329 3.43510 3.47023 Alpha virt. eigenvalues -- 3.47366 3.49515 3.50904 3.53144 3.55702 Alpha virt. eigenvalues -- 3.57384 3.58678 3.59360 3.59984 3.61302 Alpha virt. eigenvalues -- 3.64140 3.64820 3.69301 3.70994 3.73076 Alpha virt. eigenvalues -- 3.78455 3.96027 4.02445 4.18402 4.20918 Alpha virt. eigenvalues -- 4.24161 4.24391 4.25233 4.25690 4.26221 Alpha virt. eigenvalues -- 4.28332 4.44423 4.45346 4.50943 4.72749 Alpha virt. eigenvalues -- 5.16057 5.30661 5.73909 6.93276 7.12689 Alpha virt. eigenvalues -- 7.14435 7.16183 7.46245 9.83555 23.83530 Alpha virt. eigenvalues -- 23.93824 23.95147 24.01808 24.04544 24.05702 Alpha virt. eigenvalues -- 25.94676 25.97031 26.57677 50.04682 215.83299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.328222 0.434818 0.429916 -0.053969 -0.071652 0.006453 2 H 0.434818 0.570126 -0.036073 -0.043872 -0.028636 -0.000241 3 H 0.429916 -0.036073 0.576861 -0.067390 -0.001317 -0.000230 4 C -0.053969 -0.043872 -0.067390 6.128838 0.092311 -0.037767 5 C -0.071652 -0.028636 -0.001317 0.092311 5.413326 0.437203 6 H 0.006453 -0.000241 -0.000230 -0.037767 0.437203 0.557376 7 C 0.011900 -0.006425 0.009245 -0.163044 0.088998 -0.033256 8 H 0.000965 -0.000012 0.000081 0.019856 -0.031816 -0.008338 9 H 0.006482 0.001367 -0.002615 -0.031840 -0.023580 0.005539 10 H -0.005582 -0.000238 0.000622 0.017565 -0.057787 -0.000764 11 H -0.030144 -0.004380 0.007810 0.353874 -0.012965 -0.010658 12 H 0.403979 -0.031426 -0.028273 -0.048068 0.024886 -0.000187 13 H -0.035263 0.005918 -0.006843 0.369509 -0.010929 -0.004348 14 O -0.024793 -0.002035 0.001349 0.093298 -0.120654 0.000717 15 C 0.000138 0.000347 0.000643 -0.073412 0.063276 -0.003105 16 H 0.000842 -0.000003 0.000038 0.002887 -0.001869 0.000189 17 C -0.001295 -0.000197 -0.000152 0.020071 -0.023556 0.001125 18 H 0.000451 -0.000001 0.000000 0.003209 -0.000146 0.000024 19 H 0.000022 0.000000 -0.000000 -0.000730 0.001767 0.000007 20 H 0.000067 -0.000000 -0.000000 -0.001153 -0.000018 -0.000009 21 H 0.004339 0.000048 -0.000105 -0.048682 0.049998 0.002182 22 Cl 0.098064 0.016690 -0.003037 -0.140293 -0.244923 -0.055604 7 8 9 10 11 12 1 C 0.011900 0.000965 0.006482 -0.005582 -0.030144 0.403979 2 H -0.006425 -0.000012 0.001367 -0.000238 -0.004380 -0.031426 3 H 0.009245 0.000081 -0.002615 0.000622 0.007810 -0.028273 4 C -0.163044 0.019856 -0.031840 0.017565 0.353874 -0.048068 5 C 0.088998 -0.031816 -0.023580 -0.057787 -0.012965 0.024886 6 H -0.033256 -0.008338 0.005539 -0.000764 -0.010658 -0.000187 7 C 5.393615 0.399155 0.428386 0.403938 0.019010 0.001752 8 H 0.399155 0.541267 -0.029606 -0.024351 -0.000221 -0.000015 9 H 0.428386 -0.029606 0.536580 -0.028141 -0.000370 -0.000040 10 H 0.403938 -0.024351 -0.028141 0.532993 -0.000033 -0.000019 11 H 0.019010 -0.000221 -0.000370 -0.000033 0.607810 -0.006285 12 H 0.001752 -0.000015 -0.000040 -0.000019 -0.006285 0.569230 13 H -0.024199 0.000481 0.000468 -0.003786 -0.018474 -0.005064 14 O -0.006636 -0.000226 -0.001321 0.009433 -0.005439 0.001109 15 C 0.016603 0.000643 0.000112 -0.008835 0.006969 -0.000866 16 H -0.002304 -0.000097 -0.000024 0.001431 -0.000213 0.000020 17 C -0.009406 0.000002 -0.000400 0.004637 -0.000897 0.000298 18 H -0.000634 -0.000001 -0.000000 0.000028 -0.000125 0.000001 19 H 0.000160 -0.000001 0.000001 -0.000030 -0.000006 0.000000 20 H 0.000003 0.000000 0.000000 -0.000006 0.000020 -0.000000 21 H 0.005787 0.000180 0.000335 -0.004342 0.001022 -0.000010 22 Cl 0.069580 -0.006672 0.001157 0.007076 -0.006502 -0.002071 13 14 15 16 17 18 1 C -0.035263 -0.024793 0.000138 0.000842 -0.001295 0.000451 2 H 0.005918 -0.002035 0.000347 -0.000003 -0.000197 -0.000001 3 H -0.006843 0.001349 0.000643 0.000038 -0.000152 0.000000 4 C 0.369509 0.093298 -0.073412 0.002887 0.020071 0.003209 5 C -0.010929 -0.120654 0.063276 -0.001869 -0.023556 -0.000146 6 H -0.004348 0.000717 -0.003105 0.000189 0.001125 0.000024 7 C -0.024199 -0.006636 0.016603 -0.002304 -0.009406 -0.000634 8 H 0.000481 -0.000226 0.000643 -0.000097 0.000002 -0.000001 9 H 0.000468 -0.001321 0.000112 -0.000024 -0.000400 -0.000000 10 H -0.003786 0.009433 -0.008835 0.001431 0.004637 0.000028 11 H -0.018474 -0.005439 0.006969 -0.000213 -0.000897 -0.000125 12 H -0.005064 0.001109 -0.000866 0.000020 0.000298 0.000001 13 H 0.325772 -0.010989 -0.000776 -0.001450 -0.003091 0.000277 14 O -0.010989 8.953713 0.141243 -0.057325 -0.061768 0.005616 15 C -0.000776 0.141243 5.005550 0.382726 0.099558 -0.083401 16 H -0.001450 -0.057325 0.382726 0.750237 -0.042295 0.010986 17 C -0.003091 -0.061768 0.099558 -0.042295 5.235676 0.447275 18 H 0.000277 0.005616 -0.083401 0.010986 0.447275 0.599429 19 H -0.000045 0.008390 -0.025601 -0.001594 0.390021 -0.033188 20 H -0.000100 -0.005864 -0.036799 -0.012775 0.418965 -0.037499 21 H 0.000993 -0.104185 0.464284 -0.077532 -0.080227 -0.013153 22 Cl 0.014043 -0.014392 0.001499 -0.000518 -0.002805 -0.000073 19 20 21 22 1 C 0.000022 0.000067 0.004339 0.098064 2 H 0.000000 -0.000000 0.000048 0.016690 3 H -0.000000 -0.000000 -0.000105 -0.003037 4 C -0.000730 -0.001153 -0.048682 -0.140293 5 C 0.001767 -0.000018 0.049998 -0.244923 6 H 0.000007 -0.000009 0.002182 -0.055604 7 C 0.000160 0.000003 0.005787 0.069580 8 H -0.000001 0.000000 0.000180 -0.006672 9 H 0.000001 0.000000 0.000335 0.001157 10 H -0.000030 -0.000006 -0.004342 0.007076 11 H -0.000006 0.000020 0.001022 -0.006502 12 H 0.000000 -0.000000 -0.000010 -0.002071 13 H -0.000045 -0.000100 0.000993 0.014043 14 O 0.008390 -0.005864 -0.104185 -0.014392 15 C -0.025601 -0.036799 0.464284 0.001499 16 H -0.001594 -0.012775 -0.077532 -0.000518 17 C 0.390021 0.418965 -0.080227 -0.002805 18 H -0.033188 -0.037499 -0.013153 -0.000073 19 H 0.599677 -0.034293 -0.001270 0.000067 20 H -0.034293 0.596875 0.010060 0.000004 21 H -0.001270 0.010060 0.744997 0.006003 22 Cl 0.000067 0.000004 0.006003 17.918795 Mulliken charges: 1 1 C -0.503960 2 H 0.124223 3 H 0.119469 4 C -0.391198 5 C 0.458085 6 H 0.143692 7 C -0.602230 8 H 0.138726 9 H 0.137510 10 H 0.156190 11 H 0.100196 12 H 0.121050 13 H 0.407899 14 O -0.799242 15 C 0.049205 16 H 0.048639 17 C -0.391538 18 H 0.100927 19 H 0.096645 20 H 0.102522 21 H 0.039277 22 Cl -0.656088 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139217 4 C 0.116897 5 C 0.601777 7 C -0.169805 14 O -0.799242 15 C 0.137121 17 C -0.091443 22 Cl -0.656088 Electronic spatial extent (au): = 2141.9440 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3989 Y= -1.6019 Z= 1.7382 Tot= 2.3972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -112.7164 YY= -69.7745 ZZ= -64.9576 XY= 13.8605 XZ= 6.9156 YZ= -2.5777 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2335 YY= 12.7083 ZZ= 17.5253 XY= 13.8605 XZ= 6.9156 YZ= -2.5777 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.5178 YYY= -2.9796 ZZZ= 4.2911 XYY= 6.2935 XXY= 4.7996 XXZ= 18.2878 XZZ= 1.5191 YZZ= 1.2214 YYZ= 0.7855 XYZ= -1.6100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2692.2848 YYYY= -515.0084 ZZZZ= -317.6292 XXXY= 92.4508 XXXZ= 32.3459 YYYX= 10.0386 YYYZ= -7.4497 ZZZX= 7.2032 ZZZY= -2.6185 XXYY= -513.5774 XXZZ= -453.6096 YYZZ= -138.9074 XXYZ= -20.2863 YYXZ= 8.0974 ZZXY= 1.5875 N-N= 4.442439116228D+02 E-N=-2.722377271447D+03 KE= 7.701005973352D+02 B after Tr= 0.104190 0.035062 -0.041773 Rot= 0.999976 -0.006744 0.001287 -0.000143 Ang= -0.79 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 C,4,B4,1,A3,2,D2,0 H,5,B5,4,A4,1,D3,0 C,5,B6,4,A5,1,D4,0 H,7,B7,5,A6,4,D5,0 H,7,B8,5,A7,4,D6,0 H,7,B9,5,A8,4,D7,0 H,4,B10,1,A9,2,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 O,1,B13,2,A12,3,D11,0 C,14,B14,1,A13,2,D12,0 H,15,B15,14,A14,1,D13,0 C,15,B16,14,A15,16,D14,0 H,17,B17,15,A16,14,D15,0 H,17,B18,15,A17,14,D16,0 H,17,B19,15,A18,14,D17,0 H,15,B20,14,A19,16,D18,0 Cl,1,B21,2,A20,3,D19,0 Variables: B1=1.09420215 B2=1.09217398 B3=1.52545128 B4=1.43849796 B5=1.08262899 B6=1.49884052 B7=1.08838602 B8=1.08931594 B9=1.09675255 B10=1.09217928 B11=1.09222116 B12=2.20216573 B13=3.43356616 B14=1.38163779 B15=1.11042029 B16=1.53566633 B17=1.09430923 B18=1.09656823 B19=1.094412 B20=1.11535957 B21=3.5911635 A1=107.93922864 A2=111.47157945 A3=118.77985133 A4=114.92584753 A5=120.98451095 A6=111.62937598 A7=112.21585323 A8=107.80196021 A9=111.71488133 A10=107.88580211 A11=143.64820187 A12=161.44368795 A13=129.10150505 A14=111.89317374 A15=113.868379 A16=110.48892099 A17=111.45760252 A18=110.49644961 A19=111.27060776 A20=57.90423838 D1=-123.47324291 D2=64.43570944 D3=-168.71588664 D4=46.85493597 D5=-177.59295082 D6=-54.8241819 D7=63.64142864 D8=-67.08410799 D9=115.5225015 D10=-123.65910001 D11=-128.45784413 D12=33.07095273 D13=108.53314703 D14=122.37954821 D15=59.33467391 D16=179.73140239 D17=-59.99144312 D18=-116.44755388 D19=-100.26054819 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C6H14Cl1O1(1-)\ESSELMAN\ 19-May-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF =(PCM,Solvent=ethanol) FREQ\\C6H14OCl E2 cis Zaitsev TS 2-chlorobutane ethoxide (EtOH)\\-1,1\C,0.1709702522,0.0048366555,0.046926666\H,0.239 5069703,0.0678522803,1.1371606251\H,1.1840912057,0.0584986471,-0.35748 68804\C,-0.7307648461,1.096883395,-0.5199148824\C,-0.3321019998,2.4709 542602,-0.370671559\H,-1.0956519884,3.197134664,-0.6191448146\C,1.0672 753003,2.9067959295,-0.6842128053\H,1.2132776103,3.9655672893,-0.47861 44882\H,1.8108502213,2.3318252842,-0.1336546286\H,1.2393750946,2.73767 18262,-1.7540935676\H,-1.7727483349,0.9537337571,-0.2255780503\H,-0.22 65005153,-0.9800829726,-0.2078229676\H,-0.7404515982,0.9338259201,-1.7 29536974\O,-0.7725109294,0.6217146277,-3.1963250086\C,-1.1414660848,1. 8163177855,-3.7843032057\H,-0.3650619592,2.1903304432,-4.4845491516\C, -2.4685179649,1.7463306726,-4.5539175214\H,-3.2832628561,1.4495635803, -3.8863602301\H,-2.72532084,2.7147739197,-4.9995988451\H,-2.4065311855 ,1.0067007604,-5.3581829388\H,-1.2449378338,2.6262922567,-3.0245256641 \Cl,-0.4700165281,3.057892623,1.8258140959\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-772.7188378\RMSD=2.612e-09\RMSF=1.410e-06\Dipole=0.418073 9,0.7207185,-0.4418613\Quadrupole=13.2862009,5.6165425,-18.9027434,-0. 2783949,-2.2293522,-15.1891106\PG=C01 [X(C6H14Cl1O1)]\\@ The archive entry for this job was punched. There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 2 hours 22 minutes 22.0 seconds. Elapsed time: 0 days 0 hours 9 minutes 14.3 seconds. File lengths (MBytes): RWF= 243 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 11:00:34 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 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=4,6=6,7=112,11=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-1704971/262064/Gau-1051260.chk" --------------------------------------------------------- C6H14OCl E2 cis Zaitsev TS 2-chlorobutane ethoxide (EtOH) --------------------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1709702522,0.0048366555,0.046926666 H,0,0.2395069703,0.0678522803,1.1371606251 H,0,1.1840912057,0.0584986471,-0.3574868804 C,0,-0.7307648461,1.096883395,-0.5199148824 C,0,-0.3321019998,2.4709542602,-0.370671559 H,0,-1.0956519884,3.197134664,-0.6191448146 C,0,1.0672753003,2.9067959295,-0.6842128053 H,0,1.2132776103,3.9655672893,-0.4786144882 H,0,1.8108502213,2.3318252842,-0.1336546286 H,0,1.2393750946,2.7376718262,-1.7540935676 H,0,-1.7727483349,0.9537337571,-0.2255780503 H,0,-0.2265005153,-0.9800829726,-0.2078229676 H,0,-0.7404515982,0.9338259201,-1.729536974 O,0,-0.7725109294,0.6217146277,-3.1963250086 C,0,-1.1414660848,1.8163177855,-3.7843032057 H,0,-0.3650619592,2.1903304432,-4.4845491516 C,0,-2.4685179649,1.7463306726,-4.5539175214 H,0,-3.2832628561,1.4495635803,-3.8863602301 H,0,-2.72532084,2.7147739197,-4.9995988451 H,0,-2.4065311855,1.0067007604,-5.3581829388 H,0,-1.2449378338,2.6262922567,-3.0245256641 Cl,0,-0.4700165281,3.057892623,1.8258140959 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0922 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5255 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0922 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4385 calculate D2E/DX2 analytically ! ! R6 R(4,11) 1.0922 calculate D2E/DX2 analytically ! ! R7 R(4,13) 1.2206 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0826 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.4988 calculate D2E/DX2 analytically ! ! R10 R(5,22) 2.2777 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0968 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.5 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.3816 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.1104 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.5357 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1154 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0943 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0966 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0944 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.9392 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.4716 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 107.8858 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 112.0597 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 107.1882 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 110.1066 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.7799 calculate D2E/DX2 analytically ! ! A8 A(1,4,11) 111.7149 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 106.0994 calculate D2E/DX2 analytically ! ! A10 A(5,4,11) 111.2009 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 103.4514 calculate D2E/DX2 analytically ! ! A12 A(11,4,13) 104.0041 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 114.9258 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 120.9845 calculate D2E/DX2 analytically ! ! A15 A(4,5,22) 109.2331 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 114.5454 calculate D2E/DX2 analytically ! ! A17 A(6,5,22) 90.3309 calculate D2E/DX2 analytically ! ! A18 A(7,5,22) 100.5636 calculate D2E/DX2 analytically ! ! A19 A(5,7,8) 111.6294 calculate D2E/DX2 analytically ! ! A20 A(5,7,9) 112.2159 calculate D2E/DX2 analytically ! ! A21 A(5,7,10) 107.802 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 109.0518 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 108.2541 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 107.7297 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 104.0016 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 111.8932 calculate D2E/DX2 analytically ! ! A27 A(14,15,17) 113.8684 calculate D2E/DX2 analytically ! ! A28 A(14,15,21) 111.2706 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 107.6696 calculate D2E/DX2 analytically ! ! A30 A(16,15,21) 104.4678 calculate D2E/DX2 analytically ! ! A31 A(17,15,21) 107.1166 calculate D2E/DX2 analytically ! ! A32 A(15,17,18) 110.4889 calculate D2E/DX2 analytically ! ! A33 A(15,17,19) 111.4576 calculate D2E/DX2 analytically ! ! A34 A(15,17,20) 110.4964 calculate D2E/DX2 analytically ! ! A35 A(18,17,19) 108.2449 calculate D2E/DX2 analytically ! ! A36 A(18,17,20) 107.89 calculate D2E/DX2 analytically ! ! A37 A(19,17,20) 108.1462 calculate D2E/DX2 analytically ! ! A38 L(4,13,14,8,-1) 183.9986 calculate D2E/DX2 analytically ! ! A39 L(4,13,14,8,-2) 177.9166 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 64.4357 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,11) -67.0841 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -179.7931 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -56.6633 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,11) 171.8169 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) 59.1079 calculate D2E/DX2 analytically ! ! D7 D(12,1,4,5) -175.8658 calculate D2E/DX2 analytically ! ! D8 D(12,1,4,11) 52.6144 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,13) -60.0946 calculate D2E/DX2 analytically ! ! D10 D(1,4,5,6) -168.7159 calculate D2E/DX2 analytically ! ! D11 D(1,4,5,7) 46.8549 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,22) -68.993 calculate D2E/DX2 analytically ! ! D13 D(11,4,5,6) -36.9688 calculate D2E/DX2 analytically ! ! D14 D(11,4,5,7) 178.602 calculate D2E/DX2 analytically ! ! D15 D(11,4,5,22) 62.7541 calculate D2E/DX2 analytically ! ! D16 D(13,4,5,6) 74.1103 calculate D2E/DX2 analytically ! ! D17 D(13,4,5,7) -70.3189 calculate D2E/DX2 analytically ! ! D18 D(13,4,5,22) 173.8331 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,15) -158.5112 calculate D2E/DX2 analytically ! ! D20 D(5,4,14,15) -32.3403 calculate D2E/DX2 analytically ! ! D21 D(11,4,14,15) 84.5687 calculate D2E/DX2 analytically ! ! D22 D(4,5,7,8) -177.593 calculate D2E/DX2 analytically ! ! D23 D(4,5,7,9) -54.8242 calculate D2E/DX2 analytically ! ! D24 D(4,5,7,10) 63.6414 calculate D2E/DX2 analytically ! ! D25 D(6,5,7,8) 37.8528 calculate D2E/DX2 analytically ! ! D26 D(6,5,7,9) 160.6216 calculate D2E/DX2 analytically ! ! D27 D(6,5,7,10) -80.9128 calculate D2E/DX2 analytically ! ! D28 D(22,5,7,8) -57.4042 calculate D2E/DX2 analytically ! ! D29 D(22,5,7,9) 65.3646 calculate D2E/DX2 analytically ! ! D30 D(22,5,7,10) -176.1698 calculate D2E/DX2 analytically ! ! D31 D(13,14,15,16) 119.3598 calculate D2E/DX2 analytically ! ! D32 D(13,14,15,17) -118.2606 calculate D2E/DX2 analytically ! ! D33 D(13,14,15,21) 2.9123 calculate D2E/DX2 analytically ! ! D34 D(14,15,17,18) 59.3347 calculate D2E/DX2 analytically ! ! D35 D(14,15,17,19) 179.7314 calculate D2E/DX2 analytically ! ! D36 D(14,15,17,20) -59.9914 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,18) -175.9923 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,19) -55.5956 calculate D2E/DX2 analytically ! ! D39 D(16,15,17,20) 64.6816 calculate D2E/DX2 analytically ! ! D40 D(21,15,17,18) -64.1249 calculate D2E/DX2 analytically ! ! D41 D(21,15,17,19) 56.2718 calculate D2E/DX2 analytically ! ! D42 D(21,15,17,20) 176.5489 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 0.170970 0.004837 0.046927 2 1 0 0.239507 0.067852 1.137161 3 1 0 1.184091 0.058499 -0.357487 4 6 0 -0.730765 1.096883 -0.519915 5 6 0 -0.332102 2.470954 -0.370672 6 1 0 -1.095652 3.197135 -0.619145 7 6 0 1.067275 2.906796 -0.684213 8 1 0 1.213278 3.965567 -0.478614 9 1 0 1.810850 2.331825 -0.133655 10 1 0 1.239375 2.737672 -1.754094 11 1 0 -1.772748 0.953734 -0.225578 12 1 0 -0.226501 -0.980083 -0.207823 13 1 0 -0.740452 0.933826 -1.729537 14 8 0 -0.772511 0.621715 -3.196325 15 6 0 -1.141466 1.816318 -3.784303 16 1 0 -0.365062 2.190330 -4.484549 17 6 0 -2.468518 1.746331 -4.553918 18 1 0 -3.283263 1.449564 -3.886360 19 1 0 -2.725321 2.714774 -4.999599 20 1 0 -2.406531 1.006701 -5.358183 21 1 0 -1.244938 2.626292 -3.024526 22 17 0 -0.470017 3.057893 1.825814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094202 0.000000 3 H 1.092174 1.768134 0.000000 4 C 1.525451 2.178585 2.184330 0.000000 5 C 2.551315 2.893993 2.849378 1.438498 0.000000 6 H 3.498392 3.828794 3.888024 2.134021 1.082629 7 C 3.123987 3.473068 2.869354 2.556507 1.498841 8 H 4.129163 4.330259 3.909055 3.465596 2.152607 9 H 2.852489 3.034743 2.368743 2.852032 2.160504 10 H 3.442899 4.060422 3.021843 2.845494 2.110577 11 H 2.180070 2.586699 3.092207 1.092179 2.097253 12 H 1.092221 1.767572 1.758073 2.159971 3.456491 13 H 2.202166 3.150902 2.520433 1.220601 2.091896 14 O 3.433566 4.484422 3.493495 2.718584 3.405578 15 C 4.436471 5.402317 4.499024 3.367862 3.568823 16 H 5.059445 6.039374 4.896655 4.128885 4.123569 17 C 5.582783 6.522197 5.813808 4.440129 4.752778 18 H 5.430443 6.289260 5.860483 4.239408 4.702410 19 H 6.418698 7.311376 6.624840 5.163661 5.216696 20 H 6.071446 7.076188 6.228854 5.121051 5.596657 21 H 4.279094 5.105764 4.427961 2.979352 2.810754 22 Cl 3.591163 3.149287 4.061926 3.068549 2.277733 6 7 8 9 10 6 H 0.000000 7 C 2.183297 0.000000 8 H 2.437497 1.088386 0.000000 9 H 3.071191 1.089316 1.773472 0.000000 10 H 2.636582 1.096753 1.770665 1.765536 0.000000 11 H 2.376174 3.477144 4.248708 3.840542 3.819906 12 H 4.286462 4.124152 5.158076 3.889092 4.285026 13 H 2.545919 2.872837 3.817502 3.318190 2.678465 14 O 3.657741 3.862268 4.744540 4.356396 3.256531 15 C 3.453546 3.959576 4.592567 4.723257 3.261756 16 H 4.060636 4.124011 4.657267 4.866713 3.213905 17 C 4.412712 5.368718 5.923574 6.180172 4.750815 18 H 4.302830 5.595039 6.177530 6.388362 5.163336 19 H 4.698603 5.748323 6.125058 6.663401 5.123733 20 H 5.382833 6.125658 6.757817 6.843826 5.410948 21 H 2.476692 3.301829 3.783932 4.216834 2.792528 22 Cl 2.527574 2.947258 2.994619 3.093387 3.979987 11 12 13 14 15 11 H 0.000000 12 H 2.476054 0.000000 13 H 1.824260 2.498561 0.000000 14 O 3.152150 3.434389 1.499969 0.000000 15 C 3.715790 4.631223 2.271931 1.381638 0.000000 16 H 4.652912 5.325515 3.051199 2.070288 1.110420 17 C 4.454978 5.598974 3.409326 2.446274 1.535666 18 H 3.991094 5.364570 3.373983 2.732281 2.175366 19 H 5.176865 6.546540 4.219572 3.383217 2.189238 20 H 5.171858 5.935154 3.993520 2.737127 2.175538 21 H 3.303051 4.687960 2.189964 2.066648 1.115360 22 Cl 3.214468 4.527718 4.150339 5.590022 5.784961 16 17 18 19 20 16 H 0.000000 17 C 2.150924 0.000000 18 H 3.069603 1.094309 0.000000 19 H 2.472072 1.096568 1.775206 0.000000 20 H 2.516309 1.094412 1.769477 1.774182 0.000000 21 H 1.759521 2.147212 2.506435 2.469874 3.068930 22 Cl 6.370586 6.812869 6.567344 7.196554 7.717985 21 22 21 H 0.000000 22 Cl 4.930779 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870543 2.124804 -0.074397 2 1 0 1.927884 2.221289 -0.338967 3 1 0 0.775496 2.297193 0.999890 4 6 0 0.313106 0.766487 -0.488207 5 6 0 0.839151 -0.417564 0.136754 6 1 0 0.544918 -1.349004 -0.330077 7 6 0 1.011542 -0.493565 1.623707 8 1 0 1.458438 -1.438166 1.928003 9 1 0 1.615190 0.326424 2.010794 10 1 0 0.017176 -0.420961 2.080689 11 1 0 0.278659 0.657720 -1.574411 12 1 0 0.324116 2.924512 -0.579207 13 1 0 -0.860839 0.766305 -0.153962 14 8 0 -2.312974 0.869719 0.207313 15 6 0 -2.725125 -0.444623 0.314825 16 1 0 -3.098076 -0.679555 1.334015 17 6 0 -3.823391 -0.835212 -0.684936 18 1 0 -3.476000 -0.688522 -1.712221 19 1 0 -4.116886 -1.885330 -0.568424 20 1 0 -4.712853 -0.214498 -0.538959 21 1 0 -1.874574 -1.149341 0.160023 22 17 0 2.987423 -0.736928 -0.549539 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3888181 0.6001745 0.5581782 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 444.2439116228 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.45D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262064/Gau-1051260.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= 9103692. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 777 713. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1610. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1167 635. Error on total polarization charges = 0.02454 SCF Done: E(RB3LYP) = -772.718837846 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 308 NBasis= 308 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 308 NOA= 38 NOB= 38 NVA= 270 NVB= 270 **** Warning!!: The largest alpha MO coefficient is 0.47651538D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1150692421. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.49D-14 1.45D-09 XBig12= 2.53D+02 1.27D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.49D-14 1.45D-09 XBig12= 4.62D+01 1.01D+00. 66 vectors produced by pass 2 Test12= 1.49D-14 1.45D-09 XBig12= 1.05D+00 1.17D-01. 66 vectors produced by pass 3 Test12= 1.49D-14 1.45D-09 XBig12= 3.06D-03 5.26D-03. 66 vectors produced by pass 4 Test12= 1.49D-14 1.45D-09 XBig12= 4.90D-06 2.06D-04. 49 vectors produced by pass 5 Test12= 1.49D-14 1.45D-09 XBig12= 6.34D-09 7.08D-06. 8 vectors produced by pass 6 Test12= 1.49D-14 1.45D-09 XBig12= 7.79D-12 2.77D-07. 3 vectors produced by pass 7 Test12= 1.49D-14 1.45D-09 XBig12= 7.75D-15 9.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 390 with 69 vectors. Isotropic polarizability for W= 0.000000 175.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.47589 -19.02292 -10.22479 -10.17537 -10.16358 Alpha occ. eigenvalues -- -10.15003 -10.14527 -10.13605 -9.38982 -7.15074 Alpha occ. eigenvalues -- -7.14659 -7.14656 -0.90902 -0.81098 -0.73603 Alpha occ. eigenvalues -- -0.71915 -0.70332 -0.64957 -0.56399 -0.54296 Alpha occ. eigenvalues -- -0.47403 -0.45417 -0.42554 -0.41681 -0.40585 Alpha occ. eigenvalues -- -0.39894 -0.38591 -0.36092 -0.35738 -0.34983 Alpha occ. eigenvalues -- -0.33520 -0.33455 -0.31506 -0.28196 -0.26734 Alpha occ. eigenvalues -- -0.26703 -0.19876 -0.18767 Alpha virt. eigenvalues -- -0.03764 0.00840 0.02265 0.02792 0.02911 Alpha virt. eigenvalues -- 0.04401 0.04909 0.05216 0.06343 0.06636 Alpha virt. eigenvalues -- 0.07428 0.08062 0.08285 0.09084 0.09380 Alpha virt. eigenvalues -- 0.10238 0.11057 0.11159 0.11675 0.11825 Alpha virt. eigenvalues -- 0.12613 0.12894 0.13995 0.14523 0.15798 Alpha virt. eigenvalues -- 0.16374 0.17693 0.18129 0.18629 0.19440 Alpha virt. eigenvalues -- 0.20223 0.21089 0.22345 0.22632 0.23243 Alpha virt. eigenvalues -- 0.23624 0.24334 0.24717 0.25887 0.26182 Alpha virt. eigenvalues -- 0.26689 0.27441 0.27747 0.29086 0.29647 Alpha virt. eigenvalues -- 0.30598 0.31200 0.31959 0.32694 0.34590 Alpha virt. eigenvalues -- 0.37312 0.39188 0.39564 0.41791 0.42729 Alpha virt. eigenvalues -- 0.42970 0.44068 0.45071 0.45699 0.47595 Alpha virt. eigenvalues -- 0.48399 0.48942 0.50022 0.50137 0.51781 Alpha virt. eigenvalues -- 0.52126 0.53090 0.53573 0.54169 0.55051 Alpha virt. eigenvalues -- 0.56092 0.58026 0.58358 0.59797 0.60762 Alpha virt. eigenvalues -- 0.60977 0.61446 0.61838 0.63931 0.64788 Alpha virt. eigenvalues -- 0.65464 0.65670 0.66418 0.68571 0.68852 Alpha virt. eigenvalues -- 0.70302 0.70776 0.71487 0.72359 0.74336 Alpha virt. eigenvalues -- 0.75732 0.76206 0.77502 0.78837 0.79819 Alpha virt. eigenvalues -- 0.84585 0.85068 0.86142 0.90105 0.90748 Alpha virt. eigenvalues -- 0.91683 0.94623 0.97695 0.99288 1.00487 Alpha virt. eigenvalues -- 1.00987 1.02924 1.06767 1.08930 1.09555 Alpha virt. eigenvalues -- 1.10649 1.11221 1.14250 1.15435 1.16823 Alpha virt. eigenvalues -- 1.17711 1.20761 1.21627 1.23221 1.25900 Alpha virt. eigenvalues -- 1.28159 1.28623 1.30945 1.33385 1.35742 Alpha virt. eigenvalues -- 1.37316 1.39779 1.41341 1.42675 1.44631 Alpha virt. eigenvalues -- 1.45971 1.47753 1.48325 1.50054 1.50817 Alpha virt. eigenvalues -- 1.59427 1.61590 1.66529 1.72838 1.74682 Alpha virt. eigenvalues -- 1.75732 1.77592 1.78271 1.80597 1.82037 Alpha virt. eigenvalues -- 1.83723 1.86906 1.89527 1.91256 1.92557 Alpha virt. eigenvalues -- 1.93279 1.98030 2.04347 2.06988 2.13913 Alpha virt. eigenvalues -- 2.15640 2.16754 2.19386 2.20708 2.21340 Alpha virt. eigenvalues -- 2.23301 2.25014 2.25605 2.28908 2.30099 Alpha virt. eigenvalues -- 2.31944 2.33551 2.34290 2.34574 2.35591 Alpha virt. eigenvalues -- 2.37496 2.38812 2.40160 2.40894 2.41644 Alpha virt. eigenvalues -- 2.43605 2.45252 2.47399 2.48139 2.48834 Alpha virt. eigenvalues -- 2.51294 2.51888 2.53203 2.53917 2.56268 Alpha virt. eigenvalues -- 2.57814 2.65534 2.68423 2.69928 2.71234 Alpha virt. eigenvalues -- 2.71567 2.72940 2.74408 2.75464 2.79174 Alpha virt. eigenvalues -- 2.79799 2.82690 2.84591 2.87280 2.90806 Alpha virt. eigenvalues -- 2.94033 2.98145 3.00978 3.07032 3.18461 Alpha virt. eigenvalues -- 3.20494 3.22758 3.24186 3.27056 3.27850 Alpha virt. eigenvalues -- 3.28459 3.30559 3.32959 3.35962 3.37237 Alpha virt. eigenvalues -- 3.39914 3.40896 3.41329 3.43510 3.47023 Alpha virt. eigenvalues -- 3.47366 3.49515 3.50904 3.53144 3.55702 Alpha virt. eigenvalues -- 3.57384 3.58678 3.59360 3.59984 3.61302 Alpha virt. eigenvalues -- 3.64140 3.64820 3.69301 3.70994 3.73076 Alpha virt. eigenvalues -- 3.78455 3.96027 4.02445 4.18402 4.20918 Alpha virt. eigenvalues -- 4.24161 4.24391 4.25233 4.25690 4.26221 Alpha virt. eigenvalues -- 4.28332 4.44423 4.45346 4.50943 4.72749 Alpha virt. eigenvalues -- 5.16057 5.30661 5.73909 6.93276 7.12689 Alpha virt. eigenvalues -- 7.14435 7.16183 7.46245 9.83555 23.83530 Alpha virt. eigenvalues -- 23.93824 23.95147 24.01808 24.04544 24.05702 Alpha virt. eigenvalues -- 25.94676 25.97031 26.57677 50.04682 215.83299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.328222 0.434818 0.429916 -0.053970 -0.071652 0.006453 2 H 0.434818 0.570126 -0.036073 -0.043872 -0.028636 -0.000241 3 H 0.429916 -0.036073 0.576861 -0.067390 -0.001317 -0.000230 4 C -0.053970 -0.043872 -0.067390 6.128838 0.092311 -0.037767 5 C -0.071652 -0.028636 -0.001317 0.092311 5.413327 0.437203 6 H 0.006453 -0.000241 -0.000230 -0.037767 0.437203 0.557376 7 C 0.011900 -0.006425 0.009245 -0.163044 0.088998 -0.033256 8 H 0.000965 -0.000012 0.000081 0.019856 -0.031816 -0.008338 9 H 0.006482 0.001367 -0.002615 -0.031840 -0.023580 0.005539 10 H -0.005582 -0.000238 0.000622 0.017565 -0.057787 -0.000764 11 H -0.030144 -0.004380 0.007810 0.353874 -0.012965 -0.010658 12 H 0.403979 -0.031426 -0.028273 -0.048068 0.024886 -0.000187 13 H -0.035263 0.005918 -0.006843 0.369509 -0.010929 -0.004348 14 O -0.024793 -0.002035 0.001349 0.093298 -0.120654 0.000717 15 C 0.000138 0.000347 0.000643 -0.073412 0.063276 -0.003105 16 H 0.000842 -0.000003 0.000038 0.002887 -0.001869 0.000189 17 C -0.001295 -0.000197 -0.000152 0.020071 -0.023556 0.001125 18 H 0.000451 -0.000001 0.000000 0.003209 -0.000146 0.000024 19 H 0.000022 0.000000 -0.000000 -0.000730 0.001767 0.000007 20 H 0.000067 -0.000000 -0.000000 -0.001153 -0.000018 -0.000009 21 H 0.004339 0.000048 -0.000105 -0.048682 0.049998 0.002182 22 Cl 0.098064 0.016690 -0.003037 -0.140293 -0.244923 -0.055604 7 8 9 10 11 12 1 C 0.011900 0.000965 0.006482 -0.005582 -0.030144 0.403979 2 H -0.006425 -0.000012 0.001367 -0.000238 -0.004380 -0.031426 3 H 0.009245 0.000081 -0.002615 0.000622 0.007810 -0.028273 4 C -0.163044 0.019856 -0.031840 0.017565 0.353874 -0.048068 5 C 0.088998 -0.031816 -0.023580 -0.057787 -0.012965 0.024886 6 H -0.033256 -0.008338 0.005539 -0.000764 -0.010658 -0.000187 7 C 5.393615 0.399155 0.428386 0.403938 0.019010 0.001752 8 H 0.399155 0.541267 -0.029606 -0.024351 -0.000221 -0.000015 9 H 0.428386 -0.029606 0.536580 -0.028141 -0.000370 -0.000040 10 H 0.403938 -0.024351 -0.028141 0.532993 -0.000033 -0.000019 11 H 0.019010 -0.000221 -0.000370 -0.000033 0.607810 -0.006285 12 H 0.001752 -0.000015 -0.000040 -0.000019 -0.006285 0.569230 13 H -0.024199 0.000481 0.000468 -0.003786 -0.018474 -0.005064 14 O -0.006636 -0.000226 -0.001321 0.009433 -0.005439 0.001109 15 C 0.016603 0.000643 0.000112 -0.008835 0.006969 -0.000866 16 H -0.002304 -0.000097 -0.000024 0.001431 -0.000213 0.000020 17 C -0.009406 0.000002 -0.000400 0.004637 -0.000897 0.000298 18 H -0.000634 -0.000001 -0.000000 0.000028 -0.000125 0.000001 19 H 0.000160 -0.000001 0.000001 -0.000030 -0.000006 0.000000 20 H 0.000003 0.000000 0.000000 -0.000006 0.000020 -0.000000 21 H 0.005787 0.000180 0.000335 -0.004342 0.001022 -0.000010 22 Cl 0.069580 -0.006672 0.001157 0.007076 -0.006502 -0.002071 13 14 15 16 17 18 1 C -0.035263 -0.024793 0.000138 0.000842 -0.001295 0.000451 2 H 0.005918 -0.002035 0.000347 -0.000003 -0.000197 -0.000001 3 H -0.006843 0.001349 0.000643 0.000038 -0.000152 0.000000 4 C 0.369509 0.093298 -0.073412 0.002887 0.020071 0.003209 5 C -0.010929 -0.120654 0.063276 -0.001869 -0.023556 -0.000146 6 H -0.004348 0.000717 -0.003105 0.000189 0.001125 0.000024 7 C -0.024199 -0.006636 0.016603 -0.002304 -0.009406 -0.000634 8 H 0.000481 -0.000226 0.000643 -0.000097 0.000002 -0.000001 9 H 0.000468 -0.001321 0.000112 -0.000024 -0.000400 -0.000000 10 H -0.003786 0.009433 -0.008835 0.001431 0.004637 0.000028 11 H -0.018474 -0.005439 0.006969 -0.000213 -0.000897 -0.000125 12 H -0.005064 0.001109 -0.000866 0.000020 0.000298 0.000001 13 H 0.325772 -0.010989 -0.000776 -0.001450 -0.003091 0.000277 14 O -0.010989 8.953713 0.141243 -0.057325 -0.061768 0.005616 15 C -0.000776 0.141243 5.005550 0.382726 0.099558 -0.083401 16 H -0.001450 -0.057325 0.382726 0.750237 -0.042295 0.010986 17 C -0.003091 -0.061768 0.099558 -0.042295 5.235676 0.447275 18 H 0.000277 0.005616 -0.083401 0.010986 0.447275 0.599429 19 H -0.000045 0.008390 -0.025601 -0.001594 0.390021 -0.033188 20 H -0.000100 -0.005864 -0.036799 -0.012775 0.418965 -0.037499 21 H 0.000993 -0.104185 0.464284 -0.077532 -0.080227 -0.013153 22 Cl 0.014043 -0.014392 0.001499 -0.000518 -0.002805 -0.000073 19 20 21 22 1 C 0.000022 0.000067 0.004339 0.098064 2 H 0.000000 -0.000000 0.000048 0.016690 3 H -0.000000 -0.000000 -0.000105 -0.003037 4 C -0.000730 -0.001153 -0.048682 -0.140293 5 C 0.001767 -0.000018 0.049998 -0.244923 6 H 0.000007 -0.000009 0.002182 -0.055604 7 C 0.000160 0.000003 0.005787 0.069580 8 H -0.000001 0.000000 0.000180 -0.006672 9 H 0.000001 0.000000 0.000335 0.001157 10 H -0.000030 -0.000006 -0.004342 0.007076 11 H -0.000006 0.000020 0.001022 -0.006502 12 H 0.000000 -0.000000 -0.000010 -0.002071 13 H -0.000045 -0.000100 0.000993 0.014043 14 O 0.008390 -0.005864 -0.104185 -0.014392 15 C -0.025601 -0.036799 0.464284 0.001499 16 H -0.001594 -0.012775 -0.077532 -0.000518 17 C 0.390021 0.418965 -0.080227 -0.002805 18 H -0.033188 -0.037499 -0.013153 -0.000073 19 H 0.599677 -0.034293 -0.001270 0.000067 20 H -0.034293 0.596875 0.010060 0.000004 21 H -0.001270 0.010060 0.744996 0.006003 22 Cl 0.000067 0.000004 0.006003 17.918795 Mulliken charges: 1 1 C -0.503960 2 H 0.124223 3 H 0.119469 4 C -0.391198 5 C 0.458084 6 H 0.143692 7 C -0.602230 8 H 0.138726 9 H 0.137510 10 H 0.156190 11 H 0.100196 12 H 0.121050 13 H 0.407899 14 O -0.799242 15 C 0.049205 16 H 0.048639 17 C -0.391538 18 H 0.100927 19 H 0.096645 20 H 0.102522 21 H 0.039277 22 Cl -0.656088 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139217 4 C 0.116897 5 C 0.601776 7 C -0.169805 14 O -0.799242 15 C 0.137121 17 C -0.091443 22 Cl -0.656088 APT charges: 1 1 C 0.212950 2 H -0.029970 3 H -0.026585 4 C -0.806621 5 C 1.479789 6 H -0.068582 7 C -0.066682 8 H 0.002454 9 H 0.010841 10 H 0.004639 11 H 0.027407 12 H -0.028895 13 H 0.966060 14 O -1.622522 15 C 0.831470 16 H -0.226020 17 C 0.052222 18 H -0.043778 19 H -0.075307 20 H -0.057271 21 H -0.193668 22 Cl -1.341931 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.127501 4 C 0.186846 5 C 1.411207 7 C -0.048748 14 O -1.622522 15 C 0.411782 17 C -0.124134 22 Cl -1.341931 Electronic spatial extent (au): = 2141.9440 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3989 Y= -1.6019 Z= 1.7382 Tot= 2.3972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -112.7163 YY= -69.7745 ZZ= -64.9576 XY= 13.8605 XZ= 6.9156 YZ= -2.5777 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2335 YY= 12.7083 ZZ= 17.5253 XY= 13.8605 XZ= 6.9156 YZ= -2.5777 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.5178 YYY= -2.9796 ZZZ= 4.2911 XYY= 6.2935 XXY= 4.7996 XXZ= 18.2878 XZZ= 1.5191 YZZ= 1.2214 YYZ= 0.7855 XYZ= -1.6100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2692.2846 YYYY= -515.0084 ZZZZ= -317.6291 XXXY= 92.4508 XXXZ= 32.3459 YYYX= 10.0386 YYYZ= -7.4497 ZZZX= 7.2032 ZZZY= -2.6185 XXYY= -513.5774 XXZZ= -453.6096 YYZZ= -138.9074 XXYZ= -20.2863 YYXZ= 8.0974 ZZXY= 1.5875 N-N= 4.442439116228D+02 E-N=-2.722377274610D+03 KE= 7.701005980784D+02 Exact polarizability: 246.787 -27.729 146.580 -12.079 0.110 133.977 Approx polarizability: 251.019 -34.957 157.746 -14.535 0.737 141.796 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 --- -490.8826 -14.1433 -5.6408 -2.3799 -0.0032 -0.0022 Low frequencies --- 0.0017 36.8344 51.5773 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 644.2966490 83.7410567 176.2494275 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 -- -490.8824 36.3140 50.9864 Red. masses -- 3.4838 3.3040 3.6341 Frc consts -- 0.4946 0.0026 0.0056 IR Inten -- 4559.4517 3.8474 4.4231 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.01 -0.05 -0.02 -0.11 0.05 0.07 0.10 2 1 0.07 0.08 0.04 -0.07 -0.02 -0.19 0.06 0.04 0.13 3 1 0.00 -0.03 -0.01 0.03 0.06 -0.12 0.03 0.05 0.11 4 6 0.11 0.01 -0.07 -0.05 -0.07 0.04 -0.00 0.11 0.06 5 6 0.30 -0.09 -0.05 0.02 -0.01 0.09 -0.06 0.07 0.03 6 1 0.08 -0.05 0.02 0.00 -0.05 0.18 -0.13 0.09 0.04 7 6 0.03 -0.01 -0.01 0.12 0.11 0.08 -0.00 0.06 0.03 8 1 -0.03 -0.01 0.10 0.17 0.15 0.13 -0.09 0.01 0.01 9 1 -0.02 -0.00 0.04 0.11 0.16 -0.01 0.11 -0.01 -0.01 10 1 -0.05 0.03 -0.19 0.14 0.11 0.14 0.03 0.18 0.07 11 1 0.35 0.02 -0.08 -0.13 -0.15 0.05 0.00 0.14 0.06 12 1 0.04 -0.02 -0.02 -0.09 -0.07 -0.14 0.09 0.11 0.11 13 1 0.71 -0.09 -0.27 -0.03 -0.06 0.13 -0.01 0.12 0.02 14 8 -0.20 0.02 0.06 0.01 -0.05 0.22 -0.04 0.06 -0.04 15 6 -0.02 0.03 0.00 -0.06 -0.05 -0.01 0.07 0.03 0.05 16 1 -0.01 -0.14 -0.01 -0.22 -0.15 -0.09 -0.06 0.11 0.02 17 6 -0.02 -0.03 -0.00 0.07 0.11 -0.22 0.25 -0.18 -0.07 18 1 -0.02 0.01 -0.00 0.24 0.19 -0.15 0.38 -0.26 -0.03 19 1 0.00 -0.04 -0.03 0.00 0.11 -0.37 0.33 -0.19 0.01 20 1 -0.03 -0.05 0.01 0.08 0.14 -0.29 0.17 -0.25 -0.26 21 1 0.02 0.04 -0.06 -0.06 -0.06 0.04 0.15 0.09 0.25 22 17 -0.11 0.03 0.03 -0.03 -0.01 -0.03 -0.11 -0.09 -0.07 4 5 6 A A A Frequencies -- 80.5202 83.1946 138.6417 Red. masses -- 3.3601 2.8135 2.8867 Frc consts -- 0.0128 0.0115 0.0327 IR Inten -- 11.2332 15.1226 10.6591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.10 0.05 0.06 -0.07 0.14 -0.10 -0.08 2 1 -0.03 -0.08 -0.15 0.05 0.03 -0.08 0.10 -0.22 -0.27 3 1 0.04 -0.09 -0.09 0.06 0.06 -0.06 0.34 -0.02 -0.08 4 6 -0.05 -0.06 -0.09 -0.00 0.08 -0.07 -0.04 -0.08 0.09 5 6 -0.05 -0.07 -0.10 -0.06 0.06 -0.07 -0.06 -0.06 0.12 6 1 0.01 -0.07 -0.16 -0.07 0.08 -0.09 -0.05 -0.08 0.13 7 6 -0.14 -0.14 -0.09 -0.14 0.04 -0.06 0.00 -0.08 0.11 8 1 -0.11 -0.13 -0.11 -0.21 0.02 -0.04 0.17 -0.01 0.07 9 1 -0.21 -0.13 -0.01 -0.12 0.01 -0.02 -0.13 0.01 0.12 10 1 -0.17 -0.21 -0.15 -0.16 0.10 -0.11 -0.00 -0.27 0.14 11 1 -0.06 -0.06 -0.09 -0.02 0.09 -0.07 -0.11 -0.16 0.10 12 1 -0.04 -0.06 -0.06 0.07 0.09 -0.06 0.12 -0.08 -0.04 13 1 -0.03 -0.02 -0.04 0.01 0.09 -0.01 -0.04 0.07 0.11 14 8 0.02 0.08 0.11 0.05 -0.05 0.16 -0.03 0.07 -0.06 15 6 -0.00 0.09 0.15 0.16 -0.11 -0.06 0.11 0.03 -0.09 16 1 -0.19 0.18 0.10 0.35 -0.36 -0.06 0.25 -0.08 -0.06 17 6 0.19 -0.00 -0.02 0.04 0.02 0.03 0.03 -0.02 0.02 18 1 0.39 -0.11 0.03 -0.15 0.29 0.00 -0.14 0.14 -0.01 19 1 0.15 0.01 0.03 0.15 -0.03 -0.16 0.20 -0.08 -0.05 20 1 0.16 0.02 -0.26 0.00 -0.10 0.32 -0.05 -0.17 0.21 21 1 0.02 0.07 0.37 0.19 -0.01 -0.35 0.16 0.13 -0.24 22 17 0.02 0.08 0.06 -0.04 -0.04 0.05 -0.07 0.10 -0.03 7 8 9 A A A Frequencies -- 173.0250 181.1120 188.8888 Red. masses -- 1.5772 2.0347 2.9849 Frc consts -- 0.0278 0.0393 0.0627 IR Inten -- 3.0433 12.0936 1.7883 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.06 -0.05 0.16 -0.03 0.01 0.12 -0.01 -0.01 2 1 0.00 0.12 -0.53 0.26 -0.27 0.32 0.23 -0.31 0.31 3 1 0.63 -0.07 0.01 -0.14 0.11 -0.04 -0.19 0.18 -0.07 4 6 0.01 0.08 0.03 0.05 0.02 -0.01 -0.03 0.04 0.01 5 6 -0.01 0.05 -0.00 -0.02 0.01 0.01 -0.08 0.01 0.01 6 1 -0.04 0.08 -0.04 -0.05 0.01 0.02 -0.00 0.01 -0.02 7 6 -0.01 -0.03 -0.01 -0.07 0.04 0.02 -0.04 0.03 -0.00 8 1 -0.03 -0.06 -0.06 -0.08 0.04 0.05 0.02 0.06 -0.00 9 1 0.00 -0.07 0.05 -0.07 0.04 0.01 -0.11 0.07 -0.01 10 1 -0.01 -0.04 -0.01 -0.08 0.05 -0.02 -0.05 -0.04 -0.00 11 1 -0.07 0.07 0.04 0.07 0.01 -0.01 -0.04 0.02 0.01 12 1 -0.13 0.10 0.29 0.47 0.01 -0.26 0.46 0.03 -0.32 13 1 0.01 0.05 0.09 0.00 -0.00 -0.01 0.01 0.09 0.01 14 8 -0.03 -0.05 0.00 0.09 -0.11 -0.01 -0.20 0.06 0.09 15 6 -0.08 -0.03 0.02 -0.04 -0.06 0.04 -0.09 0.02 0.01 16 1 -0.14 0.01 0.01 -0.13 0.04 0.03 -0.08 -0.08 -0.01 17 6 -0.05 -0.03 -0.02 -0.03 0.01 -0.01 -0.04 -0.07 -0.02 18 1 0.02 -0.13 -0.01 0.09 -0.22 0.00 -0.08 0.13 -0.01 19 1 -0.13 -0.00 0.04 -0.27 0.09 0.13 0.18 -0.14 -0.15 20 1 -0.01 0.04 -0.11 0.09 0.23 -0.18 -0.16 -0.27 0.06 21 1 -0.10 -0.07 0.09 -0.11 -0.16 0.13 -0.02 0.10 -0.01 22 17 0.02 -0.01 0.01 -0.06 0.06 -0.02 0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 209.3421 247.0289 273.0914 Red. masses -- 1.1679 2.5641 1.9366 Frc consts -- 0.0302 0.0922 0.0851 IR Inten -- 0.7826 9.9417 3.8186 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.03 0.03 0.03 -0.05 0.06 -0.12 0.11 2 1 0.01 -0.07 -0.04 0.10 -0.16 0.12 0.03 -0.12 -0.01 3 1 0.10 -0.14 0.04 -0.12 0.19 -0.09 0.22 -0.34 0.16 4 6 -0.02 -0.04 -0.02 -0.08 0.05 0.02 -0.04 -0.03 -0.06 5 6 -0.03 -0.03 -0.01 -0.03 0.03 -0.08 -0.03 -0.02 -0.08 6 1 -0.01 -0.04 0.01 -0.10 0.06 -0.10 -0.02 -0.07 -0.00 7 6 0.00 0.04 -0.01 0.23 -0.10 -0.12 0.05 0.15 -0.09 8 1 -0.46 -0.16 0.08 0.23 -0.15 -0.30 0.37 0.33 -0.01 9 1 0.45 -0.23 -0.14 0.39 -0.18 -0.19 -0.20 0.38 -0.20 10 1 0.07 0.62 0.05 0.34 -0.06 0.12 0.04 -0.12 -0.04 11 1 -0.01 -0.02 -0.02 -0.23 0.06 0.03 -0.05 0.06 -0.07 12 1 0.01 -0.02 0.12 0.24 0.04 -0.26 0.03 0.01 0.37 13 1 -0.01 -0.01 -0.02 -0.13 0.07 0.11 -0.06 -0.01 -0.04 14 8 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 16 1 0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.04 0.03 0.01 17 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 18 1 -0.03 0.05 -0.00 -0.03 0.01 -0.01 -0.03 0.13 0.01 19 1 0.04 -0.02 -0.03 0.02 -0.02 -0.02 0.11 -0.04 -0.10 20 1 -0.03 -0.04 0.03 -0.03 -0.04 0.02 -0.06 -0.11 0.06 21 1 0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.02 -0.01 0.04 22 17 0.01 0.03 0.00 -0.06 0.01 0.10 -0.02 0.00 0.03 13 14 15 A A A Frequencies -- 286.6559 435.9477 464.8615 Red. masses -- 1.3157 2.9136 2.2581 Frc consts -- 0.0637 0.3262 0.2875 IR Inten -- 9.7505 50.1996 5.7483 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 -0.00 0.00 0.00 -0.00 -0.01 0.01 2 1 0.01 0.05 -0.00 0.00 0.07 0.03 -0.00 -0.18 -0.06 3 1 -0.02 0.05 -0.03 -0.03 -0.04 0.01 0.06 0.20 -0.02 4 6 0.04 0.01 -0.00 0.06 -0.01 -0.03 -0.13 -0.02 0.18 5 6 0.02 0.01 0.01 -0.01 0.00 0.01 0.20 -0.02 -0.09 6 1 0.00 0.02 0.00 -0.02 0.00 0.01 0.21 -0.01 -0.11 7 6 -0.01 -0.02 0.02 0.01 -0.01 0.01 -0.06 0.05 -0.06 8 1 -0.05 -0.05 0.00 0.01 -0.01 -0.02 -0.18 0.06 0.17 9 1 0.00 -0.05 0.05 0.02 -0.02 0.00 -0.13 0.07 0.01 10 1 -0.02 -0.00 -0.01 0.02 -0.02 0.03 -0.17 0.16 -0.32 11 1 0.06 -0.01 -0.00 0.08 -0.02 -0.03 -0.49 0.09 0.18 12 1 -0.00 0.00 -0.05 -0.03 -0.01 0.02 0.08 -0.04 -0.13 13 1 0.01 -0.04 -0.01 0.01 -0.00 -0.01 -0.11 -0.03 0.41 14 8 0.07 -0.04 -0.04 0.17 0.09 0.16 0.05 0.01 -0.02 15 6 -0.07 0.01 0.06 -0.07 0.12 -0.13 -0.00 0.02 -0.02 16 1 -0.20 0.16 0.05 -0.10 0.06 -0.16 -0.01 0.05 -0.02 17 6 -0.01 0.00 -0.01 -0.12 -0.16 -0.06 -0.01 -0.02 -0.00 18 1 -0.08 0.50 0.04 -0.28 -0.46 -0.16 -0.03 -0.05 -0.02 19 1 0.37 -0.15 -0.38 0.17 -0.20 0.35 0.05 -0.03 0.05 20 1 -0.23 -0.37 0.24 -0.29 -0.37 -0.16 -0.04 -0.06 -0.01 21 1 -0.12 -0.08 0.22 -0.11 0.07 -0.14 -0.01 0.01 -0.02 22 17 -0.02 0.01 -0.00 -0.02 0.01 0.00 0.00 -0.01 -0.00 16 17 18 A A A Frequencies -- 558.8341 798.5375 820.8473 Red. masses -- 2.4391 1.1052 1.4928 Frc consts -- 0.4488 0.4152 0.5926 IR Inten -- 3.6923 12.5784 116.1748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.01 -0.00 0.01 0.00 -0.02 0.08 0.03 2 1 0.02 -0.30 0.09 -0.00 -0.03 -0.01 -0.03 -0.26 -0.15 3 1 -0.02 -0.39 0.03 0.02 0.02 0.00 0.22 0.21 0.02 4 6 -0.14 0.03 -0.14 -0.02 0.01 -0.00 -0.15 0.02 -0.01 5 6 0.13 0.23 0.03 0.00 -0.01 -0.00 0.01 -0.07 -0.01 6 1 0.23 0.16 0.10 0.02 -0.01 -0.01 0.23 -0.09 -0.11 7 6 0.02 -0.02 0.09 -0.00 -0.01 0.01 0.01 -0.04 0.05 8 1 -0.09 -0.17 -0.19 0.01 0.01 0.03 0.07 0.05 0.23 9 1 0.02 -0.21 0.48 -0.00 0.01 -0.02 -0.01 0.07 -0.14 10 1 -0.04 -0.15 -0.02 0.00 0.01 0.02 0.03 0.07 0.08 11 1 -0.07 -0.07 -0.13 0.05 0.01 -0.01 0.55 0.10 -0.05 12 1 0.19 0.15 0.18 0.02 0.02 0.00 0.17 0.19 -0.01 13 1 -0.16 0.01 -0.09 -0.00 0.01 -0.05 -0.16 -0.02 -0.41 14 8 0.01 0.01 0.00 -0.01 0.00 0.02 0.03 -0.03 0.00 15 6 -0.00 -0.00 -0.00 0.05 -0.01 -0.05 -0.00 0.03 -0.00 16 1 0.00 0.01 -0.00 -0.42 0.15 -0.17 0.06 -0.00 0.02 17 6 0.00 -0.00 0.00 0.04 -0.01 -0.03 -0.00 0.01 0.01 18 1 -0.00 -0.01 -0.00 -0.45 -0.01 -0.19 0.06 -0.02 0.02 19 1 0.01 -0.00 0.01 -0.13 0.05 0.13 0.07 -0.00 0.03 20 1 -0.00 -0.01 -0.00 0.20 0.11 0.44 -0.05 -0.04 -0.08 21 1 0.00 0.01 -0.00 0.12 -0.03 0.46 -0.03 -0.01 -0.07 22 17 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 19 20 21 A A A Frequencies -- 843.4680 868.7106 925.5594 Red. masses -- 1.8174 2.1374 1.3223 Frc consts -- 0.7618 0.9504 0.6674 IR Inten -- 62.8499 64.4966 53.6618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.12 0.02 -0.01 -0.03 -0.00 -0.00 -0.05 -0.00 2 1 -0.09 -0.22 -0.22 -0.02 -0.05 -0.03 -0.01 -0.01 -0.04 3 1 0.12 0.24 -0.03 0.01 0.01 -0.01 -0.01 0.03 -0.02 4 6 0.06 -0.01 0.12 0.01 0.01 0.02 0.06 0.01 -0.00 5 6 -0.01 0.12 0.06 -0.02 0.02 0.02 0.02 0.04 -0.07 6 1 0.16 0.14 -0.07 -0.13 0.04 0.07 0.50 0.07 -0.41 7 6 -0.00 0.03 -0.13 0.00 0.01 -0.03 -0.09 -0.01 0.08 8 1 -0.05 -0.03 -0.28 -0.03 -0.02 -0.09 0.21 0.08 -0.06 9 1 -0.01 -0.03 0.00 -0.00 -0.02 0.04 0.14 -0.00 -0.25 10 1 -0.02 -0.02 -0.16 -0.02 -0.02 -0.07 0.16 0.02 0.56 11 1 0.60 -0.01 0.10 0.01 -0.00 0.02 -0.08 0.13 -0.01 12 1 -0.09 -0.30 -0.21 -0.01 -0.05 -0.03 -0.05 -0.13 -0.07 13 1 -0.11 -0.04 -0.22 0.11 -0.09 0.00 -0.02 -0.00 0.14 14 8 -0.01 0.03 0.01 -0.04 -0.13 -0.00 -0.02 0.00 0.00 15 6 0.01 -0.02 0.01 -0.09 0.07 -0.12 -0.02 -0.01 -0.01 16 1 0.01 0.01 0.01 -0.18 -0.09 -0.15 -0.02 -0.02 -0.02 17 6 -0.01 -0.02 -0.01 0.14 0.14 0.09 0.02 0.01 0.01 18 1 -0.01 0.02 -0.00 -0.01 -0.17 -0.00 0.01 -0.01 0.01 19 1 -0.07 -0.00 -0.06 0.57 0.07 0.57 0.05 0.01 0.05 20 1 0.02 0.03 0.02 -0.06 -0.15 0.05 -0.00 -0.01 0.01 21 1 0.03 0.02 0.03 -0.18 -0.09 -0.14 -0.01 0.01 -0.02 22 17 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 22 23 24 A A A Frequencies -- 967.0783 1007.9456 1017.1184 Red. masses -- 1.7397 1.3802 2.1807 Frc consts -- 0.9586 0.8261 1.3292 IR Inten -- 613.5201 8.0845 704.9143 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.12 0.00 0.03 0.04 0.09 -0.04 0.06 -0.01 2 1 0.10 0.30 0.17 -0.03 0.07 -0.15 -0.01 -0.22 0.02 3 1 -0.06 -0.07 0.02 0.13 0.43 0.03 0.07 -0.09 0.03 4 6 -0.01 -0.14 -0.01 -0.02 -0.07 -0.06 -0.02 -0.04 0.02 5 6 -0.01 0.01 0.08 0.00 -0.04 -0.06 0.01 -0.01 0.09 6 1 0.64 -0.12 -0.04 0.02 -0.22 0.29 0.15 -0.05 0.10 7 6 -0.00 0.01 -0.09 -0.01 0.09 0.03 -0.08 0.04 -0.08 8 1 -0.03 -0.02 -0.14 -0.07 -0.10 -0.42 0.07 -0.01 -0.46 9 1 -0.01 -0.01 -0.04 0.12 -0.18 0.37 0.13 -0.07 -0.16 10 1 -0.01 0.02 -0.11 0.02 -0.20 0.13 0.07 -0.08 0.25 11 1 0.05 -0.41 0.01 -0.09 0.26 -0.09 -0.11 -0.19 0.05 12 1 0.01 0.17 0.15 -0.06 -0.20 -0.19 0.16 0.25 0.09 13 1 -0.30 0.07 0.03 -0.04 -0.06 -0.02 0.39 -0.18 0.08 14 8 -0.01 0.04 0.00 0.00 0.01 0.00 -0.02 -0.12 -0.01 15 6 -0.05 -0.06 -0.03 -0.01 -0.01 -0.01 0.13 0.15 0.08 16 1 -0.05 -0.03 -0.03 -0.00 -0.01 -0.01 0.11 0.05 0.09 17 6 0.03 0.01 0.03 0.01 -0.00 0.00 -0.07 0.01 -0.08 18 1 0.03 -0.01 0.02 0.01 0.01 0.01 -0.15 -0.07 -0.12 19 1 0.06 0.01 0.06 -0.01 0.00 -0.01 0.00 -0.01 0.01 20 1 0.02 -0.00 0.04 0.01 0.01 0.01 -0.13 -0.06 -0.10 21 1 -0.02 0.01 -0.03 -0.00 0.01 -0.01 0.11 0.05 0.08 22 17 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 25 26 27 A A A Frequencies -- 1044.9126 1091.2164 1106.1900 Red. masses -- 1.6466 1.7606 1.7483 Frc consts -- 1.0593 1.2352 1.2605 IR Inten -- 33.9436 451.9920 88.4223 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.00 -0.07 0.04 0.04 -0.02 -0.01 0.03 2 1 0.05 0.49 0.06 -0.07 -0.38 -0.13 -0.04 -0.10 -0.08 3 1 -0.22 0.06 -0.04 0.24 0.14 0.05 0.05 0.10 0.01 4 6 -0.07 0.04 -0.01 0.13 -0.05 -0.05 0.03 0.02 -0.05 5 6 -0.03 0.01 -0.01 -0.07 0.01 -0.03 -0.09 0.01 0.04 6 1 0.28 -0.05 -0.08 0.23 0.01 -0.19 0.49 -0.07 -0.14 7 6 0.05 -0.02 0.02 0.08 -0.01 0.03 0.07 -0.02 -0.00 8 1 -0.05 -0.02 0.16 -0.11 -0.03 0.26 -0.10 -0.04 0.15 9 1 -0.07 0.03 0.10 -0.12 0.05 0.20 -0.11 0.06 0.12 10 1 -0.04 0.04 -0.16 -0.07 0.04 -0.28 -0.05 0.05 -0.25 11 1 0.05 0.09 -0.02 -0.21 0.05 -0.05 -0.24 0.11 -0.04 12 1 -0.31 -0.38 -0.07 0.20 0.15 -0.06 -0.00 -0.07 -0.07 13 1 -0.10 0.25 -0.08 -0.06 -0.10 0.12 0.25 -0.05 0.08 14 8 -0.02 -0.08 -0.00 -0.03 0.03 -0.02 0.01 -0.08 0.02 15 6 0.09 0.06 0.07 0.04 -0.06 0.09 -0.03 0.14 -0.08 16 1 0.07 0.03 0.07 0.03 -0.12 0.06 0.01 0.13 -0.05 17 6 -0.05 0.04 -0.07 -0.02 0.07 -0.07 0.02 -0.09 0.06 18 1 -0.14 -0.13 -0.12 -0.17 -0.18 -0.15 0.15 0.23 0.14 19 1 0.12 0.01 0.12 0.18 0.03 0.21 -0.25 -0.03 -0.25 20 1 -0.17 -0.12 -0.11 -0.17 -0.16 -0.05 0.22 0.20 0.08 21 1 0.08 0.02 0.08 0.05 -0.02 0.03 0.00 0.12 -0.05 22 17 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 28 29 30 A A A Frequencies -- 1163.2474 1165.7154 1185.1805 Red. masses -- 1.6217 1.8032 1.8153 Frc consts -- 1.2929 1.4437 1.5023 IR Inten -- 35.6807 17.7459 404.4094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.03 -0.00 -0.10 -0.02 -0.04 -0.02 2 1 0.00 -0.08 0.04 0.04 -0.05 0.16 -0.03 -0.06 -0.04 3 1 -0.03 -0.15 -0.02 -0.11 -0.39 -0.04 -0.06 -0.06 -0.02 4 6 0.01 0.04 0.03 0.03 0.06 0.12 -0.03 0.13 -0.04 5 6 -0.03 -0.06 -0.00 -0.05 -0.10 -0.09 -0.00 -0.06 0.14 6 1 0.19 -0.12 -0.01 0.20 -0.14 -0.18 0.38 -0.30 0.40 7 6 0.01 0.04 0.00 0.03 0.10 0.04 -0.02 -0.03 -0.06 8 1 -0.06 -0.03 -0.10 -0.13 -0.07 -0.21 0.01 -0.02 -0.08 9 1 0.02 -0.04 0.14 0.07 -0.12 0.45 -0.01 0.04 -0.22 10 1 -0.01 -0.07 -0.02 -0.02 -0.19 -0.02 0.00 0.04 -0.03 11 1 0.03 0.13 0.03 0.26 0.12 0.10 -0.13 0.45 -0.06 12 1 0.02 0.08 0.05 0.03 0.19 0.15 -0.03 -0.05 -0.02 13 1 0.07 0.11 -0.00 -0.07 0.08 -0.03 0.32 0.11 0.06 14 8 -0.03 0.03 0.03 0.02 -0.01 -0.01 0.05 0.07 -0.03 15 6 0.12 -0.07 -0.11 -0.06 0.02 0.04 -0.05 -0.08 0.05 16 1 -0.16 0.43 -0.10 0.07 -0.19 0.04 -0.05 -0.26 0.00 17 6 -0.08 0.04 0.07 0.03 -0.02 -0.03 0.03 0.01 -0.02 18 1 0.30 -0.03 0.18 -0.12 0.01 -0.07 -0.09 -0.06 -0.07 19 1 0.17 -0.05 -0.11 -0.07 0.02 0.05 0.02 0.02 0.09 20 1 -0.20 -0.06 -0.31 0.09 0.03 0.14 0.00 -0.04 0.08 21 1 -0.07 -0.38 0.32 0.04 0.18 -0.14 -0.09 -0.10 -0.09 22 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 -- 1285.1482 1302.0249 1375.6974 Red. masses -- 1.2567 1.0988 1.2416 Frc consts -- 1.2229 1.0975 1.3844 IR Inten -- 1554.8753 95.1604 14.4215 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.03 -0.01 -0.00 -0.01 -0.01 0.00 0.03 2 1 -0.00 0.01 -0.06 0.00 0.01 0.02 -0.04 -0.10 -0.11 3 1 -0.08 0.05 0.01 0.02 -0.01 -0.00 -0.01 -0.01 0.03 4 6 -0.09 0.01 -0.00 0.02 -0.01 0.00 0.01 0.06 -0.01 5 6 -0.05 -0.01 -0.00 0.01 0.00 -0.00 0.01 -0.02 -0.02 6 1 -0.01 0.18 -0.40 0.02 -0.04 0.08 0.04 -0.09 0.10 7 6 0.02 0.03 0.02 -0.00 -0.01 -0.00 -0.01 0.00 -0.02 8 1 -0.06 -0.03 -0.07 0.02 0.01 0.01 -0.00 0.03 0.08 9 1 0.00 0.00 0.11 0.00 -0.00 -0.03 0.01 -0.05 0.08 10 1 -0.01 -0.06 -0.02 0.00 0.01 0.00 0.04 -0.03 0.09 11 1 0.03 -0.34 0.03 -0.02 0.09 -0.00 -0.02 -0.39 0.03 12 1 -0.09 -0.11 -0.02 0.02 0.03 0.01 -0.01 -0.08 -0.09 13 1 0.52 -0.26 0.02 -0.11 0.02 -0.02 0.03 0.24 0.02 14 8 0.03 0.06 -0.02 -0.03 -0.00 0.03 0.01 -0.00 -0.00 15 6 0.01 -0.02 0.02 -0.01 0.01 0.01 -0.00 -0.01 0.01 16 1 -0.05 -0.13 -0.02 0.41 0.56 0.25 0.01 0.05 0.03 17 6 0.02 -0.01 -0.01 0.05 -0.02 -0.05 -0.08 -0.03 -0.08 18 1 -0.05 -0.01 -0.03 -0.17 -0.00 -0.12 0.41 0.16 0.13 19 1 -0.02 -0.00 0.00 -0.05 0.02 0.07 0.32 -0.07 0.38 20 1 0.02 -0.00 0.04 0.11 0.02 0.18 0.19 0.24 0.35 21 1 -0.28 -0.39 -0.09 -0.36 -0.39 -0.21 0.03 0.04 -0.02 22 17 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 1377.2379 1385.9879 1399.3602 Red. masses -- 1.2428 1.3008 1.2381 Frc consts -- 1.3889 1.4723 1.4285 IR Inten -- 2.7409 15.7081 35.5775 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.05 0.04 0.07 -0.01 -0.05 -0.08 -0.02 2 1 0.05 0.17 0.15 0.06 -0.23 -0.00 -0.03 0.35 0.14 3 1 0.02 0.04 -0.04 -0.14 -0.29 0.02 0.21 0.31 -0.05 4 6 -0.02 -0.08 0.01 -0.01 -0.06 0.02 0.02 0.01 0.01 5 6 -0.01 0.02 0.04 -0.02 0.07 -0.05 0.00 0.00 -0.01 6 1 -0.07 0.16 -0.19 0.04 -0.12 0.29 0.03 -0.05 0.08 7 6 0.01 -0.00 0.04 0.00 -0.04 -0.07 -0.00 -0.00 -0.05 8 1 0.01 -0.06 -0.16 -0.03 0.07 0.33 -0.06 0.04 0.18 9 1 0.01 0.08 -0.15 -0.20 -0.02 0.24 -0.09 -0.04 0.19 10 1 -0.09 0.02 -0.18 0.18 0.12 0.31 0.13 0.01 0.24 11 1 0.02 0.55 -0.05 0.24 0.23 -0.01 -0.01 -0.06 0.02 12 1 0.03 0.13 0.14 -0.22 -0.14 -0.05 0.27 0.25 0.13 13 1 -0.02 -0.31 -0.02 0.04 -0.30 0.24 -0.10 0.12 -0.02 14 8 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.01 15 6 0.02 0.01 0.01 0.03 0.02 0.01 0.06 0.05 0.04 16 1 -0.06 -0.06 -0.03 -0.09 -0.08 -0.05 -0.30 -0.21 -0.15 17 6 -0.06 -0.02 -0.05 -0.01 -0.01 -0.00 -0.00 -0.03 0.01 18 1 0.28 0.12 0.10 0.03 0.03 0.02 -0.02 0.07 0.01 19 1 0.22 -0.06 0.23 0.02 -0.02 0.01 -0.03 -0.02 -0.03 20 1 0.13 0.18 0.21 0.03 0.04 0.00 0.04 0.05 -0.04 21 1 -0.02 -0.04 -0.02 -0.08 -0.09 -0.05 -0.24 -0.26 -0.22 22 17 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1403.6289 1415.7605 1435.4308 Red. masses -- 1.2769 1.0874 1.3132 Frc consts -- 1.4823 1.2841 1.5942 IR Inten -- 82.5237 16.2819 89.6028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.05 0.02 2 1 -0.02 0.22 0.04 -0.03 0.07 -0.02 -0.01 -0.17 -0.11 3 1 0.03 0.19 -0.04 0.02 0.08 -0.01 -0.05 -0.20 0.05 4 6 -0.04 0.01 -0.03 -0.02 -0.01 -0.04 -0.00 -0.04 -0.05 5 6 0.00 -0.02 0.06 -0.01 0.01 -0.03 0.05 -0.05 0.10 6 1 -0.06 0.12 -0.20 -0.01 -0.06 0.10 -0.16 0.24 -0.35 7 6 0.01 0.02 -0.08 0.01 -0.01 0.05 0.00 0.05 -0.05 8 1 -0.22 0.00 0.22 0.02 -0.05 -0.11 -0.21 0.01 0.16 9 1 -0.14 -0.02 0.24 0.05 0.06 -0.17 0.12 -0.07 -0.01 10 1 0.18 -0.11 0.32 -0.09 -0.01 -0.18 0.04 -0.34 0.09 11 1 0.10 0.09 -0.04 0.48 -0.05 -0.04 0.01 0.24 -0.08 12 1 0.13 0.12 0.10 0.09 0.08 0.03 -0.06 -0.12 -0.16 13 1 0.18 -0.15 0.21 0.10 0.18 0.75 -0.16 0.46 0.13 14 8 0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 15 6 -0.06 -0.05 -0.04 0.01 0.00 0.00 0.02 0.02 0.03 16 1 0.32 0.20 0.15 -0.05 0.07 -0.00 -0.21 0.02 -0.07 17 6 -0.00 0.03 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 18 1 0.02 -0.07 -0.01 -0.01 0.01 -0.00 -0.02 0.04 0.00 19 1 0.04 0.02 0.04 -0.03 0.01 -0.01 -0.04 0.00 -0.01 20 1 -0.04 -0.05 0.04 -0.01 -0.01 -0.01 0.01 -0.00 -0.02 21 1 0.24 0.24 0.24 -0.00 0.02 -0.06 -0.09 -0.04 -0.22 22 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 -- 1464.4548 1468.8525 1474.1287 Red. masses -- 1.0612 1.0459 1.0482 Frc consts -- 1.3410 1.3295 1.3421 IR Inten -- 26.7628 5.4994 9.9752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 2 1 -0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.00 0.02 0.02 3 1 0.05 -0.03 0.02 0.01 -0.02 0.01 0.07 -0.06 0.02 4 6 -0.01 -0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 5 6 0.01 -0.04 0.03 0.00 -0.01 0.01 0.00 -0.00 0.01 6 1 -0.09 0.10 -0.18 -0.02 0.02 -0.04 -0.02 0.02 -0.03 7 6 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 8 1 0.36 0.07 -0.30 0.07 0.02 -0.05 0.06 0.04 0.01 9 1 -0.27 0.00 0.37 -0.04 -0.01 0.07 0.04 -0.05 0.03 10 1 0.05 0.60 0.02 0.01 0.11 -0.00 -0.01 0.02 -0.03 11 1 0.01 0.08 -0.02 0.01 0.01 -0.01 0.03 0.03 -0.01 12 1 -0.00 -0.02 -0.05 0.01 -0.01 -0.03 0.03 -0.02 -0.08 13 1 0.06 0.28 0.04 0.00 0.07 0.03 -0.02 0.11 0.05 14 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 15 6 -0.00 -0.01 0.00 -0.02 0.00 0.01 -0.02 0.01 -0.02 16 1 -0.04 0.04 -0.00 0.03 -0.01 0.03 0.28 -0.25 0.05 17 6 0.01 0.00 -0.01 -0.04 0.01 0.04 0.00 -0.05 0.01 18 1 0.06 0.04 0.02 -0.22 -0.40 -0.10 -0.30 0.47 -0.03 19 1 -0.11 0.04 0.07 0.51 -0.19 -0.44 0.14 -0.04 0.25 20 1 -0.06 -0.10 0.04 0.26 0.42 -0.02 0.10 0.23 -0.45 21 1 0.01 0.02 -0.05 -0.01 0.02 -0.03 -0.06 -0.15 0.35 22 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 -- 1483.0034 1489.4999 1494.7484 Red. masses -- 1.0508 1.0428 1.0574 Frc consts -- 1.3617 1.3631 1.3919 IR Inten -- 51.7991 46.4795 10.2329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.02 0.01 -0.05 0.03 -0.02 -0.01 2 1 -0.00 0.24 0.14 0.17 -0.27 0.60 0.01 -0.21 -0.11 3 1 0.32 -0.25 0.07 0.42 0.22 -0.02 -0.34 0.34 -0.10 4 6 -0.02 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.01 5 6 -0.02 0.01 0.01 0.00 0.01 -0.00 -0.01 -0.01 0.02 6 1 0.03 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.02 7 6 -0.04 0.01 -0.02 0.00 0.00 0.00 -0.04 0.01 -0.02 8 1 0.33 0.25 0.24 -0.04 -0.01 0.03 0.32 0.24 0.19 9 1 0.35 -0.33 0.11 0.02 0.00 -0.03 0.30 -0.32 0.16 10 1 -0.11 -0.06 -0.18 0.00 -0.06 0.01 -0.08 -0.01 -0.15 11 1 0.04 0.04 -0.00 0.00 -0.05 -0.01 0.00 0.02 -0.01 12 1 0.16 -0.09 -0.34 -0.43 -0.16 0.16 -0.18 0.13 0.42 13 1 0.06 -0.11 0.04 0.08 0.18 0.02 -0.00 -0.03 0.03 14 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 16 1 0.05 -0.04 0.01 0.06 -0.05 0.01 -0.06 0.07 -0.00 17 6 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 18 1 0.10 -0.12 0.01 0.03 -0.06 0.00 -0.05 0.06 -0.01 19 1 -0.05 0.02 -0.06 -0.01 0.00 -0.03 0.02 -0.01 0.03 20 1 -0.04 -0.08 0.14 -0.00 -0.02 0.05 0.01 0.03 -0.07 21 1 -0.00 -0.02 0.07 -0.01 -0.03 0.07 0.03 0.04 -0.07 22 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 -- 1503.0150 1583.8617 2775.1903 Red. masses -- 1.0909 1.4924 1.0821 Frc consts -- 1.4520 2.2058 4.9101 IR Inten -- 46.4635 1214.7773 333.0574 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 2 1 -0.03 -0.06 -0.17 -0.04 0.06 -0.06 0.00 -0.00 -0.00 3 1 -0.20 0.06 -0.02 -0.05 -0.01 -0.01 -0.00 0.00 0.00 4 6 0.02 -0.03 0.00 -0.03 -0.14 0.07 0.00 -0.00 -0.00 5 6 0.01 0.01 -0.00 -0.04 0.10 -0.07 0.00 -0.00 -0.00 6 1 -0.02 0.01 0.01 0.03 -0.01 0.11 -0.00 0.01 0.01 7 6 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 8 1 -0.02 -0.00 0.01 -0.02 0.02 0.13 -0.00 -0.00 0.00 9 1 0.00 0.00 -0.01 0.05 -0.01 -0.06 -0.00 -0.00 0.00 10 1 0.00 -0.02 0.01 -0.01 -0.08 0.01 0.01 -0.00 -0.01 11 1 0.01 0.06 -0.01 -0.05 0.17 0.04 0.00 -0.00 -0.00 12 1 0.03 0.09 0.11 0.13 0.13 0.04 -0.00 0.00 0.00 13 1 -0.07 0.25 0.03 0.61 0.57 -0.29 -0.04 0.00 0.01 14 8 -0.00 0.00 -0.00 0.03 -0.00 -0.00 0.00 0.01 -0.00 15 6 -0.01 0.06 -0.04 -0.03 -0.04 0.01 -0.07 0.04 0.02 16 1 0.31 -0.43 0.01 -0.03 0.12 0.04 0.03 0.04 -0.15 17 6 -0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 18 1 0.21 -0.26 0.03 -0.04 0.02 -0.01 -0.01 -0.01 0.03 19 1 -0.11 0.02 -0.16 0.03 -0.00 0.03 0.00 0.02 -0.01 20 1 -0.04 -0.12 0.30 0.00 0.01 -0.04 -0.02 0.02 0.00 21 1 -0.17 -0.28 0.43 0.09 0.09 -0.07 0.76 -0.60 -0.14 22 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 -- 2817.8573 2992.4696 3016.0833 Red. masses -- 1.0679 1.0355 1.0493 Frc consts -- 4.9961 5.4634 5.6240 IR Inten -- 292.7838 77.2495 10.9112 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 2 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.11 0.01 -0.03 3 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.10 4 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.00 0.04 8 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.13 0.25 -0.07 9 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.18 -0.22 -0.10 10 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.81 -0.06 -0.37 11 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 12 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.06 -0.04 13 1 -0.03 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 14 8 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 0.01 0.02 -0.07 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 -0.33 -0.17 0.90 0.00 0.00 -0.02 -0.00 -0.00 0.01 17 6 -0.00 -0.00 0.00 -0.04 -0.03 -0.02 -0.00 0.00 0.00 18 1 0.01 0.00 -0.02 -0.17 -0.07 0.46 0.00 0.00 -0.00 19 1 0.00 0.03 -0.01 0.18 0.68 -0.08 -0.00 -0.00 0.00 20 1 0.02 -0.02 -0.00 0.40 -0.30 -0.08 0.00 -0.00 -0.00 21 1 0.14 -0.10 -0.05 -0.02 0.01 0.00 -0.01 0.01 0.00 22 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 -- 3016.9563 3049.6595 3054.3547 Red. masses -- 1.0381 1.0986 1.0842 Frc consts -- 5.5669 6.0197 5.9595 IR Inten -- 47.3148 91.5563 20.5641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.03 2 1 0.71 0.05 -0.18 -0.00 -0.00 0.00 0.09 0.00 -0.02 3 1 -0.05 0.06 0.46 0.00 -0.00 -0.00 0.03 -0.04 -0.28 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.08 5 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.05 -0.03 7 6 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 8 1 0.02 -0.04 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 9 1 0.02 0.02 0.01 -0.00 -0.00 -0.00 0.02 0.03 0.01 10 1 -0.15 0.01 0.07 0.00 -0.00 -0.00 0.04 -0.00 -0.02 11 1 0.00 0.00 0.04 0.00 0.00 0.01 0.03 0.09 0.94 12 1 -0.24 0.33 -0.22 -0.00 0.00 -0.00 -0.04 0.05 -0.03 13 1 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 14 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 1 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 0.01 -0.08 0.03 -0.00 0.00 0.00 18 1 0.00 0.00 -0.00 0.14 0.04 -0.39 0.00 0.00 -0.01 19 1 -0.00 -0.00 0.00 0.19 0.66 -0.07 -0.00 -0.01 0.00 20 1 -0.00 0.00 0.00 -0.48 0.32 0.09 0.02 -0.01 -0.00 21 1 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 22 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 -- 3062.0138 3072.3567 3085.7490 Red. masses -- 1.1024 1.0982 1.0992 Frc consts -- 6.0897 6.1079 6.1665 IR Inten -- 86.2597 41.5646 49.7589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.08 0.04 0.03 -0.02 0.03 -0.08 2 1 0.00 0.00 -0.00 0.62 0.06 -0.16 -0.02 0.01 -0.01 3 1 0.00 -0.00 -0.01 0.03 -0.06 -0.46 -0.06 0.10 0.63 4 6 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.02 5 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 7 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.01 0.01 8 1 -0.00 0.00 -0.00 0.01 -0.03 0.01 -0.04 0.10 -0.03 9 1 -0.00 -0.00 -0.00 0.04 0.06 0.03 -0.12 -0.17 -0.08 10 1 0.00 -0.00 -0.00 0.04 -0.00 -0.02 -0.09 0.01 0.05 11 1 0.00 0.00 0.02 -0.00 -0.02 -0.16 0.01 0.03 0.26 12 1 -0.00 0.00 -0.00 0.27 -0.41 0.28 0.34 -0.49 0.30 13 1 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 14 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 -0.00 17 6 0.06 -0.02 -0.07 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 -0.24 -0.11 0.71 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.01 -0.07 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 -0.51 0.37 0.08 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 -0.02 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 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 -- 3094.9257 3129.8908 3179.8228 Red. masses -- 1.0835 1.1032 1.0901 Frc consts -- 6.1148 6.3674 6.4941 IR Inten -- 30.3847 14.8174 14.4516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.00 2 1 -0.05 -0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 3 1 -0.02 0.04 0.24 -0.00 0.01 0.05 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 5 6 -0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.07 -0.04 6 1 -0.01 -0.02 -0.01 -0.04 -0.14 -0.07 0.25 0.85 0.43 7 6 -0.08 -0.00 -0.02 0.00 -0.09 -0.00 -0.00 -0.02 0.00 8 1 0.21 -0.48 0.15 -0.32 0.66 -0.21 -0.05 0.10 -0.03 9 1 0.37 0.53 0.24 0.34 0.45 0.21 0.07 0.09 0.04 10 1 0.33 -0.03 -0.16 -0.04 -0.01 0.02 0.00 -0.00 -0.00 11 1 0.00 0.01 0.04 -0.00 -0.00 -0.01 0.00 0.00 0.06 12 1 0.06 -0.09 0.05 0.01 -0.01 0.01 0.00 -0.01 0.00 13 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 18 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 1 -0.00 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 -0.01 0.01 0.00 22 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 17 and mass 34.96885 Molecular mass: 137.07332 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 755.495446 3007.027585 3233.270622 X 0.999239 0.034762 0.017685 Y -0.034046 0.998647 -0.039318 Z -0.019028 0.038686 0.999070 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11465 0.02880 0.02679 Rotational constants (GHZ): 2.38882 0.60017 0.55818 1 imaginary frequencies ignored. Zero-point vibrational energy 485105.7 (Joules/Mol) 115.94305 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.25 73.36 115.85 119.70 199.47 (Kelvin) 248.94 260.58 271.77 301.20 355.42 392.92 412.43 627.23 668.83 804.04 1148.92 1181.02 1213.56 1249.88 1331.67 1391.41 1450.21 1463.41 1503.40 1570.02 1591.56 1673.65 1677.20 1705.21 1849.04 1873.32 1979.32 1981.54 1994.13 2013.37 2019.51 2036.96 2065.26 2107.02 2113.35 2120.94 2133.71 2143.06 2150.61 2162.50 2278.82 3992.88 4054.27 4305.50 4339.47 4340.73 4387.78 4394.54 4405.55 4420.44 4439.70 4452.91 4503.21 4575.06 Zero-point correction= 0.184767 (Hartree/Particle) Thermal correction to Energy= 0.196607 Thermal correction to Enthalpy= 0.197551 Thermal correction to Gibbs Free Energy= 0.145529 Sum of electronic and zero-point Energies= -772.534071 Sum of electronic and thermal Energies= -772.522231 Sum of electronic and thermal Enthalpies= -772.521287 Sum of electronic and thermal Free Energies= -772.573309 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 123.373 39.445 109.490 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.658 Rotational 0.889 2.981 30.375 Vibrational 121.595 33.483 38.457 Vibration 1 0.594 1.982 5.451 Vibration 2 0.595 1.977 4.779 Vibration 3 0.600 1.962 3.878 Vibration 4 0.600 1.961 3.814 Vibration 5 0.614 1.915 2.823 Vibration 6 0.627 1.876 2.402 Vibration 7 0.630 1.865 2.317 Vibration 8 0.633 1.855 2.239 Vibration 9 0.642 1.826 2.049 Vibration 10 0.661 1.768 1.752 Vibration 11 0.676 1.723 1.577 Vibration 12 0.684 1.698 1.494 Vibration 13 0.796 1.392 0.839 Vibration 14 0.822 1.328 0.752 Vibration 15 0.914 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.115227D-66 -66.938448 -154.131472 Total V=0 0.111790D+19 18.048402 41.557981 Vib (Bot) 0.188286D-80 -80.725182 -185.876601 Vib (Bot) 1 0.569918D+01 0.755812 1.740322 Vib (Bot) 2 0.405408D+01 0.607892 1.399724 Vib (Bot) 3 0.255746D+01 0.407808 0.939013 Vib (Bot) 4 0.247419D+01 0.393434 0.905914 Vib (Bot) 5 0.146716D+01 0.166478 0.383329 Vib (Bot) 6 0.116356D+01 0.065789 0.151486 Vib (Bot) 7 0.110856D+01 0.044758 0.103060 Vib (Bot) 8 0.105999D+01 0.025303 0.058262 Vib (Bot) 9 0.949013D+00 -0.022728 -0.052333 Vib (Bot) 10 0.791182D+00 -0.101724 -0.234227 Vib (Bot) 11 0.706560D+00 -0.150851 -0.347348 Vib (Bot) 12 0.668328D+00 -0.175010 -0.402976 Vib (Bot) 13 0.397816D+00 -0.400318 -0.921765 Vib (Bot) 14 0.364414D+00 -0.438405 -1.009464 Vib (Bot) 15 0.278434D+00 -0.555277 -1.278573 Vib (V=0) 0.182670D+05 4.261667 9.812852 Vib (V=0) 1 0.622107D+01 0.793865 1.827942 Vib (V=0) 2 0.458480D+01 0.661320 1.522746 Vib (V=0) 3 0.310587D+01 0.492184 1.133295 Vib (V=0) 4 0.302421D+01 0.480612 1.106650 Vib (V=0) 5 0.205002D+01 0.311758 0.717849 Vib (V=0) 6 0.176644D+01 0.247099 0.568967 Vib (V=0) 7 0.171610D+01 0.234543 0.540055 Vib (V=0) 8 0.167200D+01 0.223236 0.514021 Vib (V=0) 9 0.157267D+01 0.196638 0.452776 Vib (V=0) 10 0.143593D+01 0.157134 0.361814 Vib (V=0) 11 0.136558D+01 0.135317 0.311578 Vib (V=0) 12 0.133466D+01 0.125372 0.288679 Vib (V=0) 13 0.113895D+01 0.056505 0.130107 Vib (V=0) 14 0.111871D+01 0.048716 0.112173 Vib (V=0) 15 0.107230D+01 0.030316 0.069805 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.630788D+08 7.799883 17.959895 Rotational 0.970178D+06 5.986851 13.785234 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001647 0.000001591 0.000001004 2 1 0.000001372 0.000002240 0.000001008 3 1 0.000000803 0.000001289 0.000000630 4 6 0.000000387 0.000001460 0.000001923 5 6 0.000000325 0.000000011 -0.000000538 6 1 -0.000000105 0.000000523 -0.000001332 7 6 -0.000000217 0.000001352 -0.000001170 8 1 0.000000143 0.000001479 -0.000002562 9 1 0.000000762 0.000001968 -0.000001611 10 1 -0.000000191 0.000000193 -0.000001639 11 1 0.000000584 0.000001001 0.000001000 12 1 0.000001088 0.000001080 0.000001994 13 1 -0.000000572 0.000000145 -0.000000022 14 8 0.000002097 -0.000002659 0.000000379 15 6 -0.000001433 -0.000001453 0.000000213 16 1 -0.000001260 -0.000002320 -0.000000590 17 6 -0.000001838 -0.000001550 0.000000090 18 1 -0.000000629 -0.000001848 0.000001229 19 1 -0.000001243 -0.000003051 -0.000000150 20 1 -0.000001820 -0.000003632 0.000001191 21 1 -0.000000574 -0.000000910 -0.000000134 22 17 0.000000672 0.000003093 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001410 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002791 RMS 0.000000614 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 --- -0.02999 0.00137 0.00169 0.00200 0.00295 Eigenvalues --- 0.00443 0.00877 0.01316 0.02387 0.02682 Eigenvalues --- 0.03657 0.03883 0.04133 0.04345 0.04380 Eigenvalues --- 0.04402 0.04481 0.04537 0.04780 0.04986 Eigenvalues --- 0.05451 0.05809 0.06000 0.08619 0.09088 Eigenvalues --- 0.10134 0.11040 0.11303 0.11700 0.11838 Eigenvalues --- 0.12085 0.12181 0.12698 0.13519 0.14186 Eigenvalues --- 0.14905 0.15383 0.15970 0.17162 0.18802 Eigenvalues --- 0.20183 0.23301 0.26153 0.27005 0.27775 Eigenvalues --- 0.28675 0.30240 0.32510 0.32584 0.32686 Eigenvalues --- 0.32753 0.33101 0.33179 0.33520 0.34018 Eigenvalues --- 0.34168 0.34746 0.35651 0.37964 0.39041 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D11 1 -0.66810 0.58204 0.28679 -0.12633 -0.11396 D13 D26 D27 D25 A18 1 0.11292 -0.08171 -0.08015 -0.07984 -0.07521 Angle between quadratic step and forces= 68.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023216 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R2 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R3 2.88269 0.00000 0.00000 0.00000 0.00000 2.88269 R4 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 R5 2.71837 -0.00000 0.00000 -0.00000 -0.00000 2.71837 R6 2.06392 0.00000 0.00000 -0.00000 -0.00000 2.06392 R7 2.30660 0.00000 0.00000 -0.00000 -0.00000 2.30660 R8 2.04587 0.00000 0.00000 -0.00000 -0.00000 2.04587 R9 2.83240 0.00000 0.00000 0.00000 0.00000 2.83240 R10 4.30429 0.00000 0.00000 0.00001 0.00001 4.30430 R11 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R12 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R13 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 R14 2.83453 0.00000 0.00000 0.00003 0.00003 2.83456 R15 2.61092 0.00000 0.00000 0.00000 0.00000 2.61092 R16 2.09839 -0.00000 0.00000 -0.00000 -0.00000 2.09839 R17 2.90199 0.00000 0.00000 0.00001 0.00001 2.90200 R18 2.10772 0.00000 0.00000 0.00000 0.00000 2.10773 R19 2.06794 -0.00000 0.00000 0.00000 0.00000 2.06794 R20 2.07221 -0.00000 0.00000 -0.00000 -0.00000 2.07221 R21 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 A1 1.88389 -0.00000 0.00000 0.00000 0.00000 1.88390 A2 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A3 1.88296 -0.00000 0.00000 -0.00000 -0.00000 1.88296 A4 1.95581 0.00000 0.00000 0.00000 0.00000 1.95581 A5 1.87079 -0.00000 0.00000 0.00000 0.00000 1.87079 A6 1.92172 0.00000 0.00000 -0.00000 -0.00000 1.92172 A7 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A8 1.94979 -0.00000 0.00000 0.00000 0.00000 1.94980 A9 1.85178 0.00000 0.00000 0.00001 0.00001 1.85180 A10 1.94082 -0.00000 0.00000 -0.00000 -0.00000 1.94082 A11 1.80557 -0.00000 0.00000 -0.00001 -0.00001 1.80556 A12 1.81521 0.00000 0.00000 -0.00001 -0.00001 1.81520 A13 2.00583 -0.00000 0.00000 -0.00000 -0.00000 2.00583 A14 2.11158 0.00000 0.00000 0.00000 0.00000 2.11158 A15 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A16 1.99919 -0.00000 0.00000 0.00000 0.00000 1.99920 A17 1.57657 -0.00000 0.00000 -0.00001 -0.00001 1.57656 A18 1.75517 -0.00000 0.00000 0.00000 0.00000 1.75517 A19 1.94830 0.00000 0.00000 0.00000 0.00000 1.94830 A20 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A21 1.88150 -0.00000 0.00000 0.00000 0.00000 1.88150 A22 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A23 1.88939 -0.00000 0.00000 0.00000 0.00000 1.88939 A24 1.88024 -0.00000 0.00000 -0.00000 -0.00000 1.88023 A25 1.81517 -0.00000 0.00000 -0.00001 -0.00001 1.81516 A26 1.95290 -0.00000 0.00000 -0.00001 -0.00001 1.95289 A27 1.98738 0.00000 0.00000 0.00002 0.00002 1.98740 A28 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A29 1.87919 -0.00000 0.00000 0.00000 0.00000 1.87919 A30 1.82331 0.00000 0.00000 -0.00000 -0.00000 1.82331 A31 1.86954 -0.00000 0.00000 -0.00001 -0.00001 1.86953 A32 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A33 1.94530 -0.00000 0.00000 -0.00001 -0.00001 1.94530 A34 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A35 1.88923 0.00000 0.00000 -0.00000 -0.00000 1.88923 A36 1.88304 -0.00000 0.00000 -0.00000 -0.00000 1.88304 A37 1.88751 -0.00000 0.00000 0.00000 0.00000 1.88751 A38 3.21138 -0.00000 0.00000 -0.00001 -0.00001 3.21137 A39 3.10523 0.00000 0.00000 0.00000 0.00000 3.10523 D1 1.12462 0.00000 0.00000 -0.00001 -0.00001 1.12460 D2 -1.17084 0.00000 0.00000 -0.00002 -0.00002 -1.17086 D3 -3.13798 -0.00000 0.00000 -0.00001 -0.00001 -3.13799 D4 -0.98896 0.00000 0.00000 -0.00002 -0.00002 -0.98898 D5 2.99877 0.00000 0.00000 -0.00002 -0.00002 2.99875 D6 1.03163 -0.00000 0.00000 -0.00001 -0.00001 1.03161 D7 -3.06944 0.00000 0.00000 -0.00002 -0.00002 -3.06945 D8 0.91829 0.00000 0.00000 -0.00002 -0.00002 0.91827 D9 -1.04885 -0.00000 0.00000 -0.00001 -0.00001 -1.04886 D10 -2.94465 -0.00000 0.00000 -0.00005 -0.00005 -2.94469 D11 0.81777 0.00000 0.00000 -0.00005 -0.00005 0.81772 D12 -1.20416 -0.00000 0.00000 -0.00006 -0.00006 -1.20421 D13 -0.64523 0.00000 0.00000 -0.00004 -0.00004 -0.64527 D14 3.11719 0.00000 0.00000 -0.00005 -0.00005 3.11715 D15 1.09527 -0.00000 0.00000 -0.00005 -0.00005 1.09521 D16 1.29347 -0.00000 0.00000 -0.00006 -0.00006 1.29341 D17 -1.22730 -0.00000 0.00000 -0.00007 -0.00007 -1.22736 D18 3.03396 -0.00000 0.00000 -0.00007 -0.00007 3.03389 D19 -2.76654 0.00000 0.00000 -0.00005 -0.00005 -2.76659 D20 -0.56445 0.00000 0.00000 -0.00005 -0.00005 -0.56449 D21 1.47600 0.00000 0.00000 -0.00006 -0.00006 1.47594 D22 -3.09958 -0.00000 0.00000 -0.00005 -0.00005 -3.09963 D23 -0.95686 -0.00000 0.00000 -0.00005 -0.00005 -0.95691 D24 1.11075 -0.00000 0.00000 -0.00005 -0.00005 1.11070 D25 0.66066 -0.00000 0.00000 -0.00005 -0.00005 0.66061 D26 2.80338 0.00000 0.00000 -0.00005 -0.00005 2.80333 D27 -1.41219 0.00000 0.00000 -0.00005 -0.00005 -1.41225 D28 -1.00189 0.00000 0.00000 -0.00004 -0.00004 -1.00193 D29 1.14083 0.00000 0.00000 -0.00004 -0.00004 1.14079 D30 -3.07474 0.00000 0.00000 -0.00004 -0.00004 -3.07479 D31 2.08322 0.00000 0.00000 0.00038 0.00038 2.08360 D32 -2.06404 0.00000 0.00000 0.00039 0.00039 -2.06365 D33 0.05083 0.00000 0.00000 0.00039 0.00039 0.05122 D34 1.03559 0.00000 0.00000 0.00010 0.00010 1.03568 D35 3.13690 0.00000 0.00000 0.00009 0.00009 3.13700 D36 -1.04705 0.00000 0.00000 0.00010 0.00010 -1.04695 D37 -3.07165 0.00000 0.00000 0.00010 0.00010 -3.07155 D38 -0.97033 0.00000 0.00000 0.00009 0.00009 -0.97023 D39 1.12891 0.00000 0.00000 0.00009 0.00009 1.12900 D40 -1.11919 0.00000 0.00000 0.00009 0.00009 -1.11910 D41 0.98213 -0.00000 0.00000 0.00009 0.00009 0.98222 D42 3.08136 0.00000 0.00000 0.00009 0.00009 3.08145 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000935 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-8.534468D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5255 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0922 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4385 -DE/DX = 0.0 ! ! R6 R(4,11) 1.0922 -DE/DX = 0.0 ! ! R7 R(4,13) 1.2206 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0826 -DE/DX = 0.0 ! ! R9 R(5,7) 1.4988 -DE/DX = 0.0 ! ! R10 R(5,22) 2.2777 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0884 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0968 -DE/DX = 0.0 ! ! R14 R(13,14) 1.5 -DE/DX = 0.0 ! ! R15 R(14,15) 1.3816 -DE/DX = 0.0 ! ! R16 R(15,16) 1.1104 -DE/DX = 0.0 ! ! R17 R(15,17) 1.5357 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1154 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0943 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0966 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9392 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.4716 -DE/DX = 0.0 ! ! A3 A(2,1,12) 107.8858 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.0597 -DE/DX = 0.0 ! ! A5 A(3,1,12) 107.1882 -DE/DX = 0.0 ! ! A6 A(4,1,12) 110.1066 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.7799 -DE/DX = 0.0 ! ! A8 A(1,4,11) 111.7149 -DE/DX = 0.0 ! ! A9 A(1,4,13) 106.0994 -DE/DX = 0.0 ! ! A10 A(5,4,11) 111.2009 -DE/DX = 0.0 ! ! A11 A(5,4,13) 103.4514 -DE/DX = 0.0 ! ! A12 A(11,4,13) 104.0041 -DE/DX = 0.0 ! ! A13 A(4,5,6) 114.9258 -DE/DX = 0.0 ! ! A14 A(4,5,7) 120.9845 -DE/DX = 0.0 ! ! A15 A(4,5,22) 109.2331 -DE/DX = 0.0 ! ! A16 A(6,5,7) 114.5454 -DE/DX = 0.0 ! ! A17 A(6,5,22) 90.3309 -DE/DX = 0.0 ! ! A18 A(7,5,22) 100.5636 -DE/DX = 0.0 ! ! A19 A(5,7,8) 111.6294 -DE/DX = 0.0 ! ! A20 A(5,7,9) 112.2159 -DE/DX = 0.0 ! ! A21 A(5,7,10) 107.802 -DE/DX = 0.0 ! ! A22 A(8,7,9) 109.0518 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.2541 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.7297 -DE/DX = 0.0 ! ! A25 A(13,14,15) 104.0016 -DE/DX = 0.0 ! ! A26 A(14,15,16) 111.8932 -DE/DX = 0.0 ! ! A27 A(14,15,17) 113.8684 -DE/DX = 0.0 ! ! A28 A(14,15,21) 111.2706 -DE/DX = 0.0 ! ! A29 A(16,15,17) 107.6696 -DE/DX = 0.0 ! ! A30 A(16,15,21) 104.4678 -DE/DX = 0.0 ! ! A31 A(17,15,21) 107.1166 -DE/DX = 0.0 ! ! A32 A(15,17,18) 110.4889 -DE/DX = 0.0 ! ! A33 A(15,17,19) 111.4576 -DE/DX = 0.0 ! ! A34 A(15,17,20) 110.4964 -DE/DX = 0.0 ! ! A35 A(18,17,19) 108.2449 -DE/DX = 0.0 ! ! A36 A(18,17,20) 107.89 -DE/DX = 0.0 ! ! A37 A(19,17,20) 108.1462 -DE/DX = 0.0 ! ! A38 L(4,13,14,8,-1) 183.9986 -DE/DX = 0.0 ! ! A39 L(4,13,14,8,-2) 177.9166 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 64.4357 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) -67.0841 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -179.7931 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -56.6633 -DE/DX = 0.0 ! ! D5 D(3,1,4,11) 171.8169 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 59.1079 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -175.8658 -DE/DX = 0.0 ! ! D8 D(12,1,4,11) 52.6144 -DE/DX = 0.0 ! ! D9 D(12,1,4,13) -60.0946 -DE/DX = 0.0 ! ! D10 D(1,4,5,6) -168.7159 -DE/DX = 0.0 ! ! D11 D(1,4,5,7) 46.8549 -DE/DX = 0.0 ! ! D12 D(1,4,5,22) -68.993 -DE/DX = 0.0 ! ! D13 D(11,4,5,6) -36.9688 -DE/DX = 0.0 ! ! D14 D(11,4,5,7) 178.602 -DE/DX = 0.0 ! ! D15 D(11,4,5,22) 62.7541 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 74.1103 -DE/DX = 0.0 ! ! D17 D(13,4,5,7) -70.3189 -DE/DX = 0.0 ! ! D18 D(13,4,5,22) 173.8331 -DE/DX = 0.0 ! ! D19 D(1,4,14,15) -158.5112 -DE/DX = 0.0 ! ! D20 D(5,4,14,15) -32.3403 -DE/DX = 0.0 ! ! D21 D(11,4,14,15) 84.5687 -DE/DX = 0.0 ! ! D22 D(4,5,7,8) -177.593 -DE/DX = 0.0 ! ! D23 D(4,5,7,9) -54.8242 -DE/DX = 0.0 ! ! D24 D(4,5,7,10) 63.6414 -DE/DX = 0.0 ! ! D25 D(6,5,7,8) 37.8528 -DE/DX = 0.0 ! ! D26 D(6,5,7,9) 160.6216 -DE/DX = 0.0 ! ! D27 D(6,5,7,10) -80.9128 -DE/DX = 0.0 ! ! D28 D(22,5,7,8) -57.4042 -DE/DX = 0.0 ! ! D29 D(22,5,7,9) 65.3646 -DE/DX = 0.0 ! ! D30 D(22,5,7,10) -176.1698 -DE/DX = 0.0 ! ! D31 D(13,14,15,16) 119.3598 -DE/DX = 0.0 ! ! D32 D(13,14,15,17) -118.2606 -DE/DX = 0.0 ! ! D33 D(13,14,15,21) 2.9123 -DE/DX = 0.0 ! ! D34 D(14,15,17,18) 59.3347 -DE/DX = 0.0 ! ! D35 D(14,15,17,19) 179.7314 -DE/DX = 0.0 ! ! D36 D(14,15,17,20) -59.9914 -DE/DX = 0.0 ! ! D37 D(16,15,17,18) -175.9923 -DE/DX = 0.0 ! ! D38 D(16,15,17,19) -55.5956 -DE/DX = 0.0 ! ! D39 D(16,15,17,20) 64.6816 -DE/DX = 0.0 ! ! D40 D(21,15,17,18) -64.1249 -DE/DX = 0.0 ! ! D41 D(21,15,17,19) 56.2718 -DE/DX = 0.0 ! ! D42 D(21,15,17,20) 176.5489 -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 0.943113D+00 0.239715D+01 0.799604D+01 x 0.418074D+00 0.106264D+01 0.354458D+01 y 0.720718D+00 0.183188D+01 0.611050D+01 z -0.441861D+00 -0.112310D+01 -0.374625D+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 0.175781D+03 0.260481D+02 0.289824D+02 aniso 0.119195D+03 0.176629D+02 0.196527D+02 xx 0.133125D+03 0.197271D+02 0.219493D+02 yx 0.550453D+01 0.815687D+00 0.907574D+00 yy 0.159613D+03 0.236522D+02 0.263167D+02 zx 0.117227D+02 0.173712D+01 0.193281D+01 zy 0.423974D+02 0.628264D+01 0.699038D+01 zz 0.234605D+03 0.347648D+02 0.386811D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.31705549 0.00125769 0.10865927 1 1.31505840 -1.61501150 -0.70817772 1 1.61321772 0.96584135 1.39289642 6 -2.10984770 -0.81625315 1.43217373 6 -1.93126593 -2.42200324 3.61831079 1 -3.70579278 -3.22259377 4.24735980 6 -0.09333633 -1.85528004 5.69756992 1 -0.14366754 -3.29366977 7.16683113 1 1.83563442 -1.67175352 5.00269708 1 -0.63414697 -0.04272734 6.54473553 1 -3.50645496 -1.53259782 0.09198604 1 -0.11759852 1.31694541 -1.42109006 1 -3.06792234 1.11195102 2.25953941 8 -4.21306905 3.57143678 3.08059819 6 -5.83030197 2.89996881 5.01723862 1 -5.30907845 3.82394278 6.82771914 6 -8.61668946 3.51254383 4.48588610 1 -9.26172783 2.53113873 2.78378007 1 -9.83255452 2.94189608 6.06389202 1 -8.86653529 5.54288600 4.18177026 1 -5.71629346 0.83571922 5.42757581 17 -0.57287856 -6.32216715 2.40569942 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.943113D+00 0.239715D+01 0.799604D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.943113D+00 0.239715D+01 0.799604D+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 0.175781D+03 0.260481D+02 0.289824D+02 aniso 0.119195D+03 0.176629D+02 0.196527D+02 xx 0.152608D+03 0.226141D+02 0.251616D+02 yx -0.442688D+02 -0.655996D+01 -0.729894D+01 yy 0.235366D+03 0.348776D+02 0.388065D+02 zx -0.617387D+01 -0.914873D+00 -0.101793D+01 zy 0.560828D+01 0.831061D+00 0.924680D+00 zz 0.139370D+03 0.206525D+02 0.229790D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H14Cl1O1(1-)\ESSELMAN \19-May-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C6H14OCl E2 cis Zaitsev TS 2-chlorobutane ethoxid e (EtOH)\\-1,1\C,0.1709702522,0.0048366555,0.046926666\H,0.2395069703, 0.0678522803,1.1371606251\H,1.1840912057,0.0584986471,-0.3574868804\C, -0.7307648461,1.096883395,-0.5199148824\C,-0.3321019998,2.4709542602,- 0.370671559\H,-1.0956519884,3.197134664,-0.6191448146\C,1.0672753003,2 .9067959295,-0.6842128053\H,1.2132776103,3.9655672893,-0.4786144882\H, 1.8108502213,2.3318252842,-0.1336546286\H,1.2393750946,2.7376718262,-1 .7540935676\H,-1.7727483349,0.9537337571,-0.2255780503\H,-0.2265005153 ,-0.9800829726,-0.2078229676\H,-0.7404515982,0.9338259201,-1.729536974 \O,-0.7725109294,0.6217146277,-3.1963250086\C,-1.1414660848,1.81631778 55,-3.7843032057\H,-0.3650619592,2.1903304432,-4.4845491516\C,-2.46851 79649,1.7463306726,-4.5539175214\H,-3.2832628561,1.4495635803,-3.88636 02301\H,-2.72532084,2.7147739197,-4.9995988451\H,-2.4065311855,1.00670 07604,-5.3581829388\H,-1.2449378338,2.6262922567,-3.0245256641\Cl,-0.4 700165281,3.057892623,1.8258140959\\Version=ES64L-G16RevC.01\State=1-A \HF=-772.7188378\RMSD=1.006e-09\RMSF=1.410e-06\ZeroPoint=0.184767\Ther mal=0.1966068\ETot=-772.5222311\HTot=-772.5212869\GTot=-772.5733093\Di pole=0.4180738,0.7207183,-0.441861\DipoleDeriv=0.0961758,-0.0461189,-0 .0450813,0.0239887,0.1729436,0.0856742,0.0232614,0.1919402,0.3697301,0 .0625928,0.0849808,0.0273772,0.0078966,0.0076313,-0.0583808,-0.0461883 ,0.0717571,-0.1601327,-0.1734811,0.0439651,0.0737618,-0.0212167,0.0676 961,0.0347913,0.0934778,0.0083529,0.0260302,0.0224787,-0.259436,-0.317 0592,-0.2426221,-0.7101937,-1.2175614,-0.2479724,-0.9160816,-1.7321474 ,0.4973148,0.3509367,0.0784951,0.2646078,1.1525185,1.5312583,-0.098417 3,1.2728921,2.7895335,-0.0308092,0.0463711,0.0062621,0.0548723,-0.0306 807,0.0072889,0.0006215,-0.0581244,-0.1442567,-0.146118,-0.0824315,0.1 035739,-0.034035,0.0661649,0.0146368,0.1851585,0.0383281,-0.1200929,0. 0451935,-0.0236886,-0.0005928,-0.0579123,-0.1310915,-0.0369481,-0.0269 351,-0.05853,0.0932609,-0.0239278,0.0314923,-0.066864,0.0689948,0.0181 818,0.0687748,-0.1000964,0.043852,0.038269,0.0320998,-0.0388025,0.0478 014,-0.0206777,0.0967489,-0.0320948,0.0515148,-0.0347276,-0.1149314,-0 .1826537,0.0085201,0.0576415,0.0000828,0.002383,0.0552406,0.1126449,0. 1774662,0.2624918,0.0350726,-0.1049821,-0.0429791,-0.0515839,-0.187462 6,-0.0212056,-0.0347543,-0.0697627,0.0657056,0.1375168,0.0078331,0.040 2177,0.0916759,0.141864,0.4281546,0.392234,0.9241132,2.6187979,-0.8987 3,0.1974777,-0.2494825,0.2422757,-1.4182333,0.1778627,-0.4164325,-0.22 83312,-2.5506041,0.6685942,-0.1406508,0.2141038,-0.274663,0.9707054,-0 .6658185,0.1410754,-0.3098668,0.8551098,-0.2427522,-0.1790285,0.167511 1,-0.0850202,-0.0682466,0.2415538,0.1359377,0.1463692,-0.3670604,-0.11 25498,0.0619635,-0.1411875,0.0151767,0.2688602,0.0708118,-0.1842419,0. 0045379,0.0003549,-0.1292379,-0.0569881,0.0815947,-0.0842418,0.0432135 ,0.027446,0.1631642,0.0610706,-0.0453095,0.0025071,0.0137684,-0.104321 4,0.1172568,-0.1939427,0.1955298,-0.0816035,0.0928843,-0.0344841,0.032 4984,0.0397947,0.0125154,-0.0256659,-0.078367,-0.1927914,-0.0296183,-0 .1475238,-0.1259444,-0.053898,0.0163781,-0.069213,0.047398,-0.2996107, -0.1260677,-0.0015227,-0.2968916,-0.2274956,-0.6378866,0.0286452,0.125 9251,-0.0365874,-0.8910824,-0.5881555,-0.0313074,-0.913724,-2.4968245\ Polar=133.1249742,5.5045295,159.6131605,11.7226821,42.3973717,234.6047 731\Quadrupole=13.2861997,5.6165418,-18.9027415,-0.2783949,-2.2293522, -15.1891092\PG=C01 [X(C6H14Cl1O1)]\NImag=1\\0.52630811,0.04543753,0.50 574568,-0.02298599,0.02779223,0.53197818,-0.04773313,-0.00267324,-0.01 297770,0.04826204,-0.00235537,-0.04612371,-0.01808849,-0.00100458,0.04 918943,-0.01137843,-0.01893465,-0.29788721,0.01598699,0.01790688,0.326 21956,-0.26635348,-0.01415454,0.09018775,0.00262403,0.00016744,-0.0001 5030,0.29269691,-0.01534198,-0.04742567,0.00633157,0.00296563,-0.00064 448,-0.00118130,0.01475444,0.05031520,0.09144187,0.00604258,-0.0843749 0,0.02996131,0.00306972,-0.01133386,-0.09875870,-0.00882228,0.08743676 ,-0.12262461,0.04318934,-0.02474692,-0.00124368,0.00133868,-0.00226251 ,-0.01836775,0.02304591,-0.01352577,0.56351090,0.03924048,-0.12506071, 0.04201672,0.00227866,-0.00314381,0.00379124,-0.00068269,0.00263835,-0 .00264005,0.03110078,0.51920163,-0.02193425,0.02970219,-0.07750265,-0. 01912238,0.02392050,-0.01151411,0.00560992,-0.00915172,0.00430618,-0.0 4237172,-0.05908208,0.31486429,0.01093092,0.01862953,0.00136865,-0.000 46826,0.00123945,-0.00095145,-0.00023524,0.00031236,0.00095009,-0.1108 5344,-0.03993053,0.00676215,0.55979589,0.00128436,-0.03357844,-0.01030 773,-0.00315266,0.00385337,-0.00282155,-0.00138780,0.00076267,0.000240 24,-0.04608159,-0.24775364,0.03773834,-0.04488216,0.57880423,0.0075419 9,0.00885236,-0.00687456,-0.00229598,0.00408233,-0.00206132,-0.0005070 6,-0.00080663,0.00085329,0.00392540,0.02162063,-0.02114427,0.02675168, -0.09845651,0.13111923,0.00030916,-0.00198262,-0.00043854,-0.00009094, 0.00007627,0.00000054,0.00011984,-0.00021114,-0.00001518,0.00835087,-0 .00778763,0.00310885,-0.19725959,0.13587475,-0.04614203,0.20704240,-0. 00378348,-0.00354340,-0.00246954,-0.00009038,0.00017178,0.00018144,0.0 0019745,0.00014642,-0.00013989,0.02218349,-0.01902071,0.00936868,0.134 95466,-0.18231003,0.04516641,-0.14143655,0.19376276,-0.00193469,0.0012 5058,0.00357627,0.00062578,-0.00095570,0.00037144,-0.00002040,0.000359 01,-0.00014262,0.00298398,-0.00838118,0.00444105,-0.04826348,0.0545348 4,-0.04467979,0.04643487,-0.04508471,0.05066733,0.00136892,0.00015331, -0.00094280,0.00003912,0.00005045,0.00027865,-0.00040426,-0.00052982,0 .00042781,-0.00830719,-0.00986331,-0.00041329,-0.19937106,-0.02893924, 0.01562031,-0.01920566,-0.00856957,0.00715175,0.49615341,-0.00068865,0 .00000469,-0.00074074,0.00005852,0.00008888,0.00016725,-0.00033870,-0. 00046774,0.00026714,-0.03146827,-0.00512926,0.00909353,-0.03625759,-0. 09973127,0.00789109,0.01800829,0.00752907,-0.00470584,-0.01991647,0.58 098346,0.00116569,-0.00210212,-0.00239795,-0.00057846,0.00034199,-0.00 003850,-0.00052093,0.00008746,0.00041795,-0.00408725,0.00023731,0.0067 2860,0.01624283,0.01337536,-0.06102672,-0.00851000,-0.00254163,0.00738 854,0.04023181,0.00687382,0.51766155,-0.00047309,0.00059917,0.00005156 ,0.00003107,-0.00007217,0.00007124,0.00041434,-0.00004446,-0.00019480, -0.00560889,0.00019351,0.00191574,-0.00439688,-0.03375484,-0.00756024, 0.00153230,0.00047341,-0.00013040,-0.05145819,-0.02843743,-0.00722700, 0.05676961,-0.00002767,0.00016776,-0.00024625,0.00002353,-0.00002106,0 .00003540,-0.00013305,0.00019434,0.00007294,-0.00175633,0.00111655,0.0 0038675,-0.00032347,-0.00866871,-0.00227022,-0.00018557,0.00100018,0.0 0022626,-0.03275391,-0.30352195,-0.04940916,0.03646530,0.32689756,-0.0 0010142,0.00007226,0.00025039,0.00002649,-0.00006397,-0.00000013,0.000 14458,-0.00004423,-0.00013070,0.00092007,-0.00094149,0.00020886,0.0030 7539,0.01047927,-0.00154643,-0.00026594,-0.00059087,-0.00030817,-0.009 57613,-0.05222526,-0.05445236,0.00641288,0.05600661,0.05630476,-0.0000 4843,0.00006511,0.00034046,0.00001091,-0.00015072,0.00003275,0.0006747 7,-0.00049503,-0.00022873,0.00058229,0.00021699,0.00010379,-0.02336883 ,0.01919467,-0.01553334,-0.00430831,-0.00269711,0.00119957,-0.16668453 ,0.09385291,-0.09250238,0.00342478,-0.00204858,0.00324827,0.18421819,0 .00007770,-0.00062358,-0.00003914,-0.00004404,-0.00007415,0.00018466,- 0.00086364,-0.00149173,0.00002978,-0.00029911,-0.00075970,-0.00095414, -0.00389733,0.00792526,-0.00723599,-0.00166827,0.00031688,0.00091232,0 .09475430,-0.12458959,0.07386527,0.02048084,-0.01466594,0.01632734,-0. 10407367,0.13114871,-0.00047440,0.00061441,0.00071261,0.00004892,-0.00 004776,-0.00011119,0.00047466,-0.00004014,-0.00013293,-0.00092630,-0.0 0020115,-0.00070609,0.00859643,-0.00578838,0.00253064,0.00235037,0.000 56573,0.00033760,-0.09609470,0.07345584,-0.11333680,0.00586782,-0.0034 9661,0.00316041,0.10073568,-0.08114112,0.12151184,-0.00000494,0.000246 49,0.00076821,0.00016771,-0.00013569,-0.00000321,0.00000351,-0.0000676 0,0.00005192,0.00033981,-0.00061887,-0.00183724,-0.00510117,0.00390773 ,0.02847658,0.00007025,0.00028426,-0.00149010,-0.05087920,0.00580846,0 .04056552,-0.00022699,0.00001564,-0.00423819,0.00392505,-0.00451430,-0 .02100617,0.05441576,-0.00006792,0.00033681,0.00018436,0.00013977,0.00 003950,0.00000007,0.00010796,-0.00012885,-0.00000172,-0.00067668,-0.00 058776,-0.00190005,0.00029720,-0.00045979,0.00836197,0.00006734,0.0002 4506,0.00035473,0.00428679,-0.05047408,-0.03761843,0.00508458,-0.00302 146,-0.02984878,-0.00352619,0.00260782,0.01663094,-0.00499345,0.050128 47,-0.00012335,0.00016938,0.00000198,0.00005959,-0.00005644,0.00003696 ,0.00005887,0.00010288,-0.00009250,-0.00061910,-0.00119709,-0.00010790 ,0.00453408,0.00006193,-0.01038743,0.00047565,0.00019186,-0.00006399,0 .03574150,-0.03858993,-0.28323345,0.00027505,-0.00101797,-0.00462734,0 .00228289,-0.00259586,-0.01515710,-0.04319320,0.04256734,0.31244608,-0 .01726001,-0.00133643,0.00569966,0.00036989,-0.00027006,-0.00038523,-0 .00107523,0.00288466,-0.00191645,-0.27997810,-0.03192729,0.06625126,-0 .01104010,-0.00245412,0.00383575,0.00117721,-0.00034781,-0.00089301,0. 00193687,-0.00218848,0.00002097,-0.00061343,-0.00013280,0.00020818,0.0 0026552,0.00033033,-0.00003790,0.00001417,0.00013113,0.00008978,0.3052 3528,0.02275999,0.00232091,-0.00745340,-0.00063278,0.00060639,0.000117 02,0.00342227,-0.00316063,0.00233483,-0.02761327,-0.05360735,0.0122303 2,-0.03414517,-0.00652652,0.01085423,0.00014652,0.00121770,-0.00033234 ,0.00030223,-0.00549332,-0.00210063,-0.00168054,-0.00056042,0.00025437 ,-0.00017630,0.00006860,-0.00011339,0.00043220,0.00026305,0.00008631,0 .03450316,0.06275964,-0.01322749,-0.00134090,0.00225401,0.00005789,-0. 00052471,0.00033033,-0.00165971,0.00165894,-0.00012758,0.07675388,0.02 080675,-0.05441805,-0.00918691,-0.01121127,-0.00606616,0.00034709,0.00 008169,-0.00218343,0.00078705,-0.00056236,0.00339703,0.00021842,0.0000 1252,0.00052628,0.00054569,0.00044653,0.00002634,-0.00056037,-0.000040 74,0.00040759,-0.07421701,-0.01436340,0.05955008,-0.08256621,-0.089182 33,-0.02286095,-0.00115651,-0.00029706,-0.00021605,-0.01078956,-0.0266 2739,-0.00807408,0.00719598,0.01974171,0.00396651,-0.00273312,0.002713 35,-0.00136456,0.00019558,0.00104679,-0.00015865,-0.00032409,-0.000200 11,-0.00012993,0.00026436,-0.00013263,0.00009665,0.00037396,0.00004055 ,0.00025879,-0.00004227,0.00002975,-0.00002901,0.00096185,-0.00065238, 0.00061578,0.08828703,-0.08712219,-0.25401888,-0.05557820,-0.00043378, -0.00144864,-0.00121559,-0.00118355,-0.00111274,0.00028022,-0.00927144 ,-0.02112304,-0.00377652,0.00437486,-0.00150705,0.00217935,-0.00043410 ,-0.00141164,-0.00007692,0.00033828,0.00022118,-0.00026565,-0.00008870 ,-0.00007720,0.00001186,0.00006271,0.00012274,-0.00001673,0.00004156,- 0.00000095,0.00001638,0.00024391,0.00094612,-0.00055261,0.09395679,0.2 7901467,-0.02346991,-0.05688907,-0.06153088,-0.01273208,-0.02884176,-0 .00652365,0.00426752,0.01212936,0.00266949,0.00568533,0.01245648,0.001 49405,-0.00177710,0.00156752,-0.00084324,0.00007260,0.00068444,0.00017 101,-0.00010143,0.00008554,0.00021728,-0.00002708,0.00004511,-0.000014 33,-0.00003090,-0.00003217,-0.00012440,-0.00003813,-0.00005358,0.00001 724,0.00013059,-0.00062061,0.00044533,0.02742859,0.05992799,0.06303273 ,-0.00239712,0.00094031,-0.01473985,-0.00083761,0.00183955,-0.00142841 ,0.00047413,-0.00051762,-0.00020348,-0.04012293,-0.00181467,0.00034487 ,-0.00295569,-0.00105723,-0.00671734,0.00017492,-0.00001222,-0.0002656 0,-0.00042349,0.00027177,0.00144311,0.00019272,0.00013621,0.00010881,0 .00011630,-0.00006351,-0.00012963,-0.00067004,-0.00066325,-0.00006957, -0.00123761,0.00337723,0.02145333,0.00040596,-0.00051904,0.00050933,0. 06036396,0.00185939,0.00043000,0.01836405,0.00291713,-0.00283034,0.002 40337,0.00007709,0.00034992,-0.00048099,-0.00062775,-0.03621760,-0.008 21412,-0.00208226,-0.01194836,-0.02275330,0.00042335,0.00065598,0.0014 1865,-0.00053521,0.00077640,0.00097551,0.00063527,0.00026918,0.0003480 3,0.00030618,0.00001250,-0.00003988,-0.00046430,-0.00041364,0.00003016 ,-0.00045672,0.00032396,0.00410770,-0.00025951,0.00000499,0.00011287,- 0.00475130,0.07136453,-0.00444824,0.00253225,-0.01755027,-0.00058396,0 .00084325,0.00176276,0.00118829,-0.00103492,0.00090270,0.01254113,0.03 519202,-0.06321647,-0.01591348,-0.05419814,-0.03972680,-0.00050704,0.0 0032114,0.00246142,0.00264875,0.00086703,-0.00135307,0.00101110,0.0003 9149,0.00079748,0.00064779,0.00054962,0.00062946,0.00168726,0.00148971 ,0.00102694,-0.00038962,-0.00172198,-0.01028210,0.00105023,-0.00192088 ,0.00081885,0.00187507,-0.01182196,0.05837772,0.00049280,-0.00039785,0 .00115336,0.00004932,-0.00014177,0.00008134,0.00007831,-0.00001780,0.0 0009132,0.00546566,-0.00173508,-0.00367019,0.00014474,0.00240986,0.000 79363,0.00009913,-0.00012423,0.00013721,0.00054477,-0.00035965,-0.0001 6250,-0.00001393,-0.00006980,-0.00023648,-0.00003116,0.00003341,0.0000 4378,-0.00000898,0.00014318,-0.00009397,0.00037884,-0.00018473,-0.0014 8423,-0.00012133,0.00005488,-0.00005148,-0.01226488,0.00201652,0.00424 670,0.07558322,-0.00050307,0.00036303,-0.00074789,-0.00031713,0.000277 50,-0.00027887,-0.00019409,0.00006208,-0.00009284,0.00066434,0.0037796 4,-0.00357993,0.00110323,-0.00078202,0.00296236,-0.00035110,0.00023848 ,-0.00056115,-0.00012604,0.00003474,0.00035744,-0.00000544,-0.00005029 ,-0.00011329,-0.00007421,0.00000258,-0.00013468,-0.00004292,0.00026313 ,-0.00022470,0.00016411,0.00000929,-0.00053068,-0.00001466,0.00036937, -0.00019792,0.00240147,-0.02003049,0.00150424,-0.06862150,0.28853190,0 .00228019,-0.00195151,0.00430249,-0.00041554,0.00043601,-0.00124389,-0 .00070788,0.00039650,-0.00009452,-0.00952395,-0.03775420,-0.06870200,0 .00842645,0.03447717,0.01611295,0.00045644,-0.00067566,-0.00067352,-0. 00050603,-0.00034130,0.00080225,-0.00067442,-0.00040093,-0.00037448,-0 .00040340,-0.00026039,-0.00033453,-0.00085572,-0.00062124,-0.00041178, 0.00109542,0.00050423,0.00199545,-0.00045149,0.00120095,-0.00010630,0. 00228971,0.00102408,0.05088478,0.03381249,-0.09430254,0.12400431,-0.00 020091,0.00014523,-0.00046680,0.00005440,0.00000991,0.00004482,0.00009 389,-0.00003560,0.00002508,0.00098741,0.00298389,0.00502889,0.00043455 ,-0.00383279,-0.00022095,-0.00026658,0.00025550,-0.00028716,-0.0008229 3,0.00014818,0.00019856,0.00006668,0.00001269,-0.00000768,0.00005182,- 0.00002637,-0.00016368,-0.00000591,0.00011740,-0.00091083,0.00000826,- 0.00008221,-0.00022659,0.00000813,-0.00006935,-0.00002267,-0.00144053, -0.00047081,-0.00801448,-0.08164178,0.03984447,-0.01598148,0.45926926, 0.00061921,-0.00063750,0.00151193,0.00002617,-0.00000653,-0.00031034,- 0.00007602,0.00006880,0.00009433,-0.00365612,-0.01268531,-0.02129406,0 .00003125,0.01415387,0.00032452,0.00095193,-0.00107840,0.00077134,0.00 123711,-0.00024577,-0.00054302,-0.00023572,-0.00010287,-0.00005591,-0. 00009109,-0.00001841,0.00019741,-0.00028455,0.00010812,0.00073330,0.00 018393,0.00021862,0.00091129,-0.00011889,0.00027402,0.00009173,-0.0000 1175,0.00422129,0.03330264,0.03066571,-0.19404285,0.04614990,0.0201088 1,0.45639806,0.00000876,-0.00010430,0.00006720,0.00008396,-0.00006816, 0.00027002,-0.00002221,-0.00001365,0.00003650,0.00031047,-0.00011433,0 .00144188,-0.00062454,-0.00079425,-0.00270642,0.00015061,-0.00022994,0 .00000156,0.00047935,0.00005125,-0.00049864,0.00005330,0.00012223,0.00 019921,0.00009235,0.00003806,0.00021526,-0.00036603,0.00000206,0.00052 378,0.00002221,-0.00006818,-0.00008200,0.00007887,-0.00005037,0.000104 21,-0.00343148,0.01004719,-0.01435247,-0.01375923,0.05594261,-0.103571 71,-0.04173909,0.01824554,0.49642658,0.00000344,0.00001991,0.00000834, 0.00000353,-0.00001817,0.00003532,-0.00000916,-0.00000402,0.00000050,0 .00005244,0.00009439,0.00031224,-0.00024308,-0.00007707,0.00012644,0.0 0003503,-0.00005937,-0.00000685,0.00035280,0.00010676,-0.00014382,0.00 000089,0.00001513,0.00004844,0.00000165,0.00001388,0.00004604,-0.00000 562,0.00001039,0.00041472,-0.00000480,-0.00000001,-0.00002423,0.000007 82,0.00000190,0.00000253,0.00001933,0.00020847,-0.00136209,0.01596250, -0.00288725,-0.00430832,-0.15847694,-0.03616829,0.08891301,0.17314001, -0.00011609,0.00007395,-0.00034029,-0.00003876,0.00002614,0.00002139,0 .00001823,-0.00000177,0.00000358,0.00076037,0.00251010,0.00285124,-0.0 0032605,-0.00211851,-0.00096004,-0.00008945,0.00010712,0.00004934,0.00 003220,-0.00002499,-0.00016551,0.00003880,0.00003124,0.00003504,0.0000 2410,0.00001702,0.00004059,0.00010702,0.00005697,0.00007278,0.00001148 ,-0.00006437,-0.00023154,0.00000910,-0.00004886,-0.00002554,-0.0009295 7,-0.00207270,-0.00495256,-0.01298521,-0.02688476,0.03379151,-0.041773 96,-0.05785661,0.02700122,0.04671305,0.07721163,0.00014963,-0.00005900 ,0.00011904,-0.00001570,0.00000056,-0.00002294,-0.00003258,0.00000851, 0.00000750,-0.00023674,-0.00135593,-0.00099340,0.00096815,0.00116625,0 .00228894,-0.00014009,0.00019092,-0.00022141,-0.00005085,0.00005427,0. 00022639,-0.00004767,-0.00004743,-0.00004771,-0.00007551,-0.00002360,- 0.00003997,-0.00020638,-0.00005877,-0.00009589,0.00000796,0.00003524,0 .00007623,-0.00001840,0.00004897,0.00000884,0.00076031,0.00163360,0.00 340285,0.00057986,0.02307254,-0.01438652,0.09517970,0.02657219,-0.1242 7221,-0.10162233,-0.04766586,0.14345401,-0.00000930,-0.00002122,0.0001 2516,0.00001630,-0.00002454,0.00000423,-0.00000186,0.00000711,0.000006 01,0.00021905,-0.00019270,-0.00096430,-0.00032477,0.00022310,-0.000815 91,0.00010174,-0.00009595,0.00008157,0.00010709,-0.00007187,-0.0001098 6,0.00000798,0.00001671,0.00002091,0.00002599,0.00001289,0.00005501,0. 00001113,0.00001418,0.00010217,-0.00005132,-0.00002367,0.00001433,0.00 000420,-0.00001716,0.00000407,-0.00033828,-0.00003065,0.00116852,-0.00 608142,0.01453430,-0.01187565,-0.14476073,-0.01951190,-0.03517005,-0.0 2536853,-0.00487343,-0.01261561,0.46544865,-0.00010410,0.00006363,-0.0 0032311,-0.00004748,0.00005877,-0.00001194,-0.00000465,-0.00000023,-0. 00002892,0.00026639,0.00209089,0.00249043,-0.00038722,-0.00171148,-0.0 0068170,-0.00012186,0.00011907,0.00005278,-0.00019336,0.00001166,0.000 05717,0.00002465,0.00000902,-0.00001203,0.00002725,-0.00000157,-0.0000 4866,0.00023085,-0.00004427,-0.00015878,-0.00006977,-0.00002102,-0.000 14766,0.00001843,-0.00003739,-0.00001520,0.00102958,-0.00154965,-0.004 17670,0.03466079,-0.00904759,0.02703188,-0.01997069,-0.07427208,-0.012 12926,-0.00737924,0.00094739,-0.00487449,-0.00116776,0.55344992,0.0000 7404,-0.00003376,-0.00001902,-0.00000621,0.00001972,-0.00001611,0.0000 0798,-0.00001158,0.00001652,-0.00021647,-0.00050405,-0.00039148,0.0003 9582,0.00034154,0.00104487,-0.00010631,0.00008928,-0.00010508,-0.00000 076,0.00006390,0.00006540,-0.00001691,-0.00002161,-0.00002730,-0.00002 475,-0.00001492,-0.00004217,0.00001152,0.00003509,-0.00005098,0.000048 77,0.00002922,-0.00000726,-0.00000964,0.00003162,0.00000427,-0.0008688 2,0.00043863,0.00116462,-0.01734925,0.01194779,-0.01054177,-0.03502275 ,-0.01106434,-0.09332832,0.01792718,0.00154302,0.00826573,-0.05070537, -0.00225278,0.52307343,0.00001753,-0.00000099,-0.00000597,-0.00000432, 0.00000429,-0.00000196,0.00000357,-0.00000243,0.00000506,-0.00000554,- 0.00002694,-0.00002512,0.00000830,0.00004144,0.00007696,-0.00002377,0. 00000954,-0.00000190,-0.00000447,0.00001529,0.00002505,-0.00000048,-0. 00000253,-0.00000701,-0.00000096,-0.00000145,-0.00001154,0.00003925,-0 .00000621,0.00000057,0.00001978,0.00000514,-0.00004573,-0.00000286,0.0 0000576,0.00000022,-0.00003489,0.00003248,0.00011013,0.00381150,0.0010 0915,-0.00052316,-0.02293222,-0.00966648,0.01917228,-0.00531521,-0.000 61187,-0.00368792,-0.18196538,-0.04926998,0.11707262,0.20046701,0.0000 1243,0.00000122,0.00001761,0.00000162,-0.00000350,0.00000084,0.0000004 6,-0.00000154,0.00000066,-0.00004100,-0.00013892,-0.00010914,0.0000252 1,0.00011850,0.00012456,-0.00000405,-0.00000538,-0.00000827,0.00000797 ,0.00000838,0.00001486,-0.00000275,-0.00000272,-0.00000339,-0.00000180 ,-0.00000127,-0.00000491,-0.00000373,-0.00000329,0.00000491,0.00001190 ,0.00001025,0.00000457,-0.00000101,0.00000128,0.00000201,0.00000244,0. 00013148,0.00025898,0.00106476,0.00065841,-0.00083381,-0.00233885,-0.0 0241258,0.00268027,-0.00070445,0.00088611,-0.00064702,-0.05037707,-0.0 6501559,0.04203624,0.05692471,0.06648141,-0.00001562,0.00000718,-0.000 00293,0.00000233,-0.00000109,0.00000147,-0.00000106,0.00000051,-0.0000 0141,0.00002968,0.00011587,0.00006484,-0.00009786,-0.00009477,-0.00019 981,0.00001561,-0.00001472,0.00001653,0.00000297,-0.00001347,-0.000019 22,0.00000305,0.00000347,0.00000323,0.00000599,0.00000276,0.00000676,0 .00001711,0.00000213,0.00001418,-0.00003400,-0.00000037,0.00000294,0.0 0000370,-0.00000738,-0.00000006,0.00007282,-0.00013901,-0.00036462,0.0 0150893,-0.00162769,0.00160251,-0.01361443,-0.00399883,0.00918255,-0.0 0354854,0.00016990,-0.00013765,0.11783695,0.04261786,-0.14488184,-0.12 775907,-0.04697797,0.15571121,0.00006416,-0.00004440,0.00009338,0.0000 0287,-0.00000194,-0.00001248,-0.00000534,-0.00000009,0.00001442,-0.000 16063,-0.00083672,-0.00096265,0.00025833,0.00075201,0.00059797,0.00000 040,0.00000019,-0.00003302,0.00003753,0.00002620,0.00003335,-0.0000186 2,-0.00001532,-0.00001285,-0.00001953,-0.00000777,-0.00001087,-0.00004 044,0.00001243,0.00001759,0.00002211,0.00001331,0.00002969,-0.00000968 ,0.00002726,0.00000610,-0.00040127,0.00050167,0.00173404,-0.00616201,0 .00087371,-0.00610269,-0.00056297,0.02612790,-0.00721784,0.00055105,-0 .00044076,0.00129404,-0.06006053,0.04902414,-0.02278666,0.00623041,-0. 02117053,0.00825182,0.06071109,-0.00004705,0.00003136,-0.00005957,0.00 000716,-0.00000580,0.00001705,0.00000960,-0.00000111,-0.00000734,0.000 11503,0.00055425,0.00065497,-0.00017681,-0.00058485,-0.00051746,0.0000 0583,-0.00000530,0.00002121,-0.00001100,-0.00001736,-0.00003675,0.0000 1627,0.00001555,0.00001722,0.00001582,0.00000706,0.00001580,0.00000451 ,-0.00000161,0.00000200,-0.00001933,-0.00001285,-0.00001780,0.00000704 ,-0.00002055,-0.00000283,0.00018134,-0.00019664,-0.00135570,0.00180479 ,0.00031712,0.00228062,-0.00291184,0.00164940,-0.00283733,0.00071459,0 .00035163,0.00007214,0.04976463,-0.24191768,0.08867707,0.00139601,-0.0 0695593,0.00266277,-0.05577194,0.26427726,0.00003295,-0.00002691,0.000 04012,0.00000201,-0.00000072,-0.00001249,0.00000126,-0.00000099,0.0000 0683,-0.00012115,-0.00045929,-0.00047475,0.00016414,0.00043760,0.00044 682,-0.00000307,0.00000406,-0.00003152,0.00001048,0.00001119,0.0000397 9,-0.00001281,-0.00001212,-0.00001411,-0.00001215,-0.00000567,-0.00001 122,-0.00002718,0.00000611,-0.00000253,0.00001559,0.00001319,0.0000343 4,-0.00000552,0.00001254,0.00000494,-0.00014250,0.00029199,0.00111215, -0.00567516,0.00101787,-0.00244307,0.00186239,0.01464907,-0.00546925,- 0.00000516,-0.00036842,0.00062986,-0.02311324,0.08819894,-0.08676786,- 0.00544952,0.01686670,-0.00797261,0.02642033,-0.09947573,0.09059572,0. 00001603,-0.00001305,-0.00009578,-0.00002216,0.00002827,-0.00001547,-0 .00000195,-0.00000197,-0.00000075,-0.00006889,0.00025268,0.00039055,0. 00006726,-0.00013590,0.00025510,-0.00007022,0.00006347,-0.00001032,-0. 00004931,0.00002866,0.00004296,-0.00000380,-0.00000995,-0.00001582,-0. 00000725,-0.00000568,-0.00003100,0.00006378,-0.00000666,-0.00005550,0. 00002025,0.00001125,-0.00003187,0.00000026,0.00000717,0.00000117,0.000 05590,-0.00016785,-0.00057587,0.00223135,-0.00033760,0.00339149,0.0005 4916,-0.02067720,-0.02282967,0.00181447,0.00031363,0.00071810,-0.04635 055,0.01292588,0.01480380,-0.00199987,0.01660887,0.01646512,-0.0015709 8,0.00438827,0.00535571,0.04992537,0.00001422,-0.00000244,0.00000332,0 .00000122,0.00000101,-0.00000219,-0.00000038,-0.00000280,0.00000090,-0 .00009647,-0.00016442,0.00000483,0.00012106,0.00008294,0.00034327,-0.0 0002684,0.00003167,-0.00002857,-0.00002540,0.00001955,0.00004079,-0.00 000420,-0.00000681,-0.00001018,-0.00001086,-0.00000527,-0.00001765,0.0 0000222,-0.00000311,-0.00002229,0.00001233,0.00001165,0.00003039,-0.00 000244,0.00000809,0.00000012,-0.00001924,0.00009275,0.00031522,-0.0001 1223,0.00258362,0.00024792,0.00083644,-0.00398240,-0.00171334,-0.00047 866,-0.00010203,0.00029003,0.01214511,-0.16223641,-0.12586734,-0.00005 881,0.00649503,0.00681249,0.00178669,-0.01821372,-0.02045592,-0.012878 12,0.17454102,0.00001151,-0.00001047,-0.00004225,-0.00001058,0.0000151 3,-0.00001072,-0.00000308,-0.00000088,-0.00000165,-0.00006070,0.000029 04,0.00016905,0.00011435,-0.00002005,0.00036952,-0.00004681,0.00005547 ,-0.00001988,-0.00004451,0.00003056,0.00005370,-0.00000492,-0.00000888 ,-0.00001370,-0.00001154,-0.00000714,-0.00002933,0.00003237,-0.0000086 5,-0.00004302,-0.00000331,0.00000503,-0.00000149,-0.00000039,0.0000110 7,-0.00000056,0.00006555,-0.00002116,-0.00003307,0.00138798,0.00135537 ,0.00184334,0.00137292,-0.01221654,-0.01273194,-0.00019584,0.00064618, 0.00113429,0.01461483,-0.12524947,-0.18264056,0.00123457,-0.01348388,- 0.01469409,-0.00075116,0.00883638,0.01082418,-0.01388936,0.14045094,0. 19687893,0.00000357,0.00003581,0.00015234,0.00003616,-0.00005132,0.000 01991,0.00000893,0.00000058,-0.00001158,-0.00038210,-0.00086883,-0.000 65802,0.00039165,0.00064755,0.00100782,0.00013107,-0.00006883,-0.00015 611,-0.00050031,-0.00003457,0.00010836,-0.00001308,-0.00001388,-0.0000 1316,-0.00004002,-0.00003715,-0.00004676,-0.00050543,-0.00011370,-0.00 025965,-0.00001047,0.00003829,0.00019363,-0.00001171,0.00000668,0.0000 0102,0.00073433,0.00113668,0.00182418,0.00139414,0.01298703,0.00050630 ,-0.05022585,0.01009788,0.01576960,-0.00258302,0.01420042,0.01912418,- 0.00063370,-0.01946318,-0.02322409,0.00168168,-0.00002291,0.00085156,0 .00112307,0.00051871,0.00069713,-0.00459641,-0.00120350,-0.00380653,0. 05400150,-0.00004232,-0.00006939,-0.00071667,-0.00011415,0.00013466,-0 .00003434,-0.00001258,-0.00002077,0.00000392,0.00041065,0.00307755,0.0 0390241,0.00041192,-0.00279521,0.00083372,-0.00050863,0.00056885,-0.00 054233,-0.00056603,0.00010393,0.00026879,0.00002995,-0.00003045,-0.000 05097,0.00001167,-0.00001167,-0.00013555,0.00018315,0.00002058,-0.0004 8377,-0.00000609,-0.00001085,-0.00016239,0.00004765,-0.00002328,-0.000 00071,0.00040831,-0.00264547,-0.00770181,0.01243913,-0.04667997,-0.002 25019,0.00621059,-0.12682814,-0.09633885,-0.00004907,0.00635811,0.0021 8575,-0.00039065,-0.00142163,-0.00525721,0.00022190,-0.00020282,0.0004 2912,-0.00059722,0.00053530,-0.00053926,-0.00040358,0.00091854,-0.0003 7105,-0.01751393,0.16849618,-0.00010912,0.00012125,-0.00021190,0.00003 966,-0.00004387,0.00010510,0.00004126,-0.00003126,-0.00001576,0.000875 14,0.00243460,0.00484361,0.00078527,-0.00331399,0.00147036,-0.00048051 ,0.00032950,-0.00143243,-0.00073450,0.00005675,0.00065973,0.00005506,- 0.00001307,-0.00009415,0.00006507,-0.00000737,-0.00016262,-0.00018003, -0.00008978,-0.00059429,-0.00001903,-0.00005487,-0.00012892,0.00002926 ,-0.00005648,-0.00001108,-0.00061602,0.00139623,-0.00452875,-0.0002807 1,0.00556614,0.01968324,0.01135550,-0.08900639,-0.15297820,0.00365102, -0.01291881,-0.01745814,0.00086516,-0.01161196,-0.01401072,-0.00011102 ,0.00018966,0.00149011,0.00009577,0.00053143,-0.00007614,-0.00381364,- 0.00016955,-0.00081593,-0.01132904,0.10639057,0.16475079,0.00015660,0. 00034495,0.00031243,-0.00011073,-0.00023093,0.00024972,0.00005160,-0.0 0007373,-0.00004589,0.00101935,0.00018217,-0.00183562,-0.01368040,-0.0 0129342,-0.00785221,0.00188517,-0.00218326,-0.00496303,-0.00210580,0.0 0163674,0.01389392,0.00012265,0.00092027,0.00016401,0.00083780,-0.0002 4161,0.00045543,-0.00155942,-0.00038804,0.00130171,0.00086104,0.000179 47,-0.00035262,0.00005221,0.00001757,0.00014170,0.00058678,-0.00026788 ,0.00006160,0.00008921,-0.00010678,0.00007122,-0.00018621,0.00044811,0 .00002537,0.00006139,-0.00004324,-0.00003216,0.00000425,-0.00002870,-0 .00000372,0.00001095,0.00000778,0.00000293,0.00001100,-0.00001162,0.00 000548,-0.00000244,-0.00000215,-0.00000537,-0.00000400,-0.00017069,-0. 00018454,0.01189900,-0.00110542,0.00154467,0.00088923,0.00012959,-0.00 014540,-0.00003585,0.00027673,-0.00007771,-0.00022682,-0.00148695,-0.0 0957672,-0.02428243,0.00090783,-0.00522497,0.02008505,-0.00074648,0.00 126384,0.00072597,0.00086672,-0.00008662,-0.00171289,0.00028449,0.0010 2851,0.00040836,-0.00043186,0.00001370,-0.00029409,-0.00013869,0.00106 930,0.00030761,0.00073194,0.00070118,0.00162569,-0.00012274,-0.0001322 5,-0.00042375,-0.00022881,-0.00072809,0.01131704,-0.00054317,0.0000270 8,-0.00814901,0.00083935,-0.00292274,0.00033152,-0.00007286,0.00059721 ,-0.00059885,0.00008054,0.00052623,-0.00022552,-0.00001801,-0.00004854 ,0.00005122,-0.00025881,0.00019445,-0.00016422,0.00000942,-0.00006646, -0.00003700,-0.00027780,0.00052593,0.00030127,0.00130499,0.01151741,-0 .00250372,0.00429602,0.00509224,0.00184365,-0.00194340,0.00167849,0.00 040183,0.00006484,-0.00020531,-0.00532653,-0.02606982,-0.03939124,-0.0 0232066,0.03258658,0.04102633,0.00324287,-0.00548367,-0.01957091,0.005 08459,-0.00179026,-0.02130151,-0.00003897,-0.00035852,0.00020030,-0.00 047758,-0.00003884,0.00105743,0.00239144,0.00060724,0.00039344,0.00046 943,0.00036519,0.00425105,-0.00020972,-0.00020363,0.00016625,-0.000310 23,0.00087836,0.02806587,-0.00107340,-0.00133418,-0.01834722,0.0016107 3,-0.00506576,0.00152242,-0.00026860,0.00140278,-0.00193785,0.00047109 ,0.00127362,-0.00080437,-0.00006754,-0.00013351,0.00017791,-0.00069827 ,0.00052185,-0.00045920,-0.00005896,-0.00025317,-0.00019481,-0.0007510 8,0.00057084,-0.00048390,-0.00141037,0.00010746,0.01906458\\-0.0000016 5,-0.00000159,-0.00000100,-0.00000137,-0.00000224,-0.00000101,-0.00000 080,-0.00000129,-0.00000063,-0.00000039,-0.00000146,-0.00000192,-0.000 00033,-0.00000001,0.00000054,0.00000010,-0.00000052,0.00000133,0.00000 022,-0.00000135,0.00000117,-0.00000014,-0.00000148,0.00000256,-0.00000 076,-0.00000197,0.00000161,0.00000019,-0.00000019,0.00000164,-0.000000 58,-0.00000100,-0.00000100,-0.00000109,-0.00000108,-0.00000199,0.00000 057,-0.00000015,0.00000002,-0.00000210,0.00000266,-0.00000038,0.000001 43,0.00000145,-0.00000021,0.00000126,0.00000232,0.00000059,0.00000184, 0.00000155,-0.00000009,0.00000063,0.00000185,-0.00000123,0.00000124,0. 00000305,0.00000015,0.00000182,0.00000363,-0.00000119,0.00000057,0.000 00091,0.00000013,-0.00000067,-0.00000309,0.00000091\\\@ The archive entry for this job was punched. IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 56 minutes 24.2 seconds. Elapsed time: 0 days 0 hours 3 minutes 35.2 seconds. File lengths (MBytes): RWF= 243 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 11:04:09 2025.