Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556923/Gau-21775.inp" -scrdir="/scratch/webmo-13362/556923/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21776. 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-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=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; ------------------------------------------------------ C6H11O(+1) R-protonated 2-chlorocyclohexanone in water ------------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 Cl 3 B13 2 A12 1 D11 0 O 2 B14 1 A13 6 D12 0 H 15 B15 2 A14 1 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.54344 B2 1.54489 B3 1.53251 B4 1.53606 B5 1.53114 B6 1.11659 B7 1.11563 B8 1.11595 B9 1.11686 B10 1.11573 B11 1.11674 B12 1.1146 B13 1.80104 B14 1.50334 B15 1.05036 B16 1.1147 B17 1.11495 A1 118.29011 A2 108.93856 A3 110.7654 A4 109.07293 A5 109.87149 A6 108.92574 A7 109.73011 A8 109.33627 A9 109.38744 A10 110.27137 A11 108.64924 A12 111.9626 A13 118.5243 A14 109.72031 A15 108.57186 A16 109.78059 D1 49.47329 D2 -52.43015 D3 -49.28637 D4 174.16011 D5 -68.35904 D6 61.35168 D7 178.37496 D8 67.53236 D9 -174.17852 D10 -71.137 D11 171.97003 D12 149.46656 D13 80.49943 D14 71.26624 D15 -170.7169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5434 estimate D2E/DX2 ! ! R2 R(1,6) 1.5311 estimate D2E/DX2 ! ! R3 R(1,17) 1.1147 estimate D2E/DX2 ! ! R4 R(1,18) 1.115 estimate D2E/DX2 ! ! R5 R(2,3) 1.5449 estimate D2E/DX2 ! ! R6 R(2,15) 1.5033 estimate D2E/DX2 ! ! R7 R(3,4) 1.5325 estimate D2E/DX2 ! ! R8 R(3,13) 1.1146 estimate D2E/DX2 ! ! R9 R(3,14) 1.801 estimate D2E/DX2 ! ! R10 R(4,5) 1.5361 estimate D2E/DX2 ! ! R11 R(4,11) 1.1157 estimate D2E/DX2 ! ! R12 R(4,12) 1.1167 estimate D2E/DX2 ! ! R13 R(5,6) 1.5355 estimate D2E/DX2 ! ! R14 R(5,9) 1.116 estimate D2E/DX2 ! ! R15 R(5,10) 1.1169 estimate D2E/DX2 ! ! R16 R(6,7) 1.1166 estimate D2E/DX2 ! ! R17 R(6,8) 1.1156 estimate D2E/DX2 ! ! R18 R(15,16) 1.0504 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.0729 estimate D2E/DX2 ! ! A2 A(2,1,17) 108.5719 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.7806 estimate D2E/DX2 ! ! A4 A(6,1,17) 110.5687 estimate D2E/DX2 ! ! A5 A(6,1,18) 110.6815 estimate D2E/DX2 ! ! A6 A(17,1,18) 108.1323 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.2901 estimate D2E/DX2 ! ! A8 A(1,2,15) 118.5243 estimate D2E/DX2 ! ! A9 A(3,2,15) 120.4164 estimate D2E/DX2 ! ! A10 A(2,3,4) 108.9386 estimate D2E/DX2 ! ! A11 A(2,3,13) 108.6492 estimate D2E/DX2 ! ! A12 A(2,3,14) 111.9626 estimate D2E/DX2 ! ! A13 A(4,3,13) 110.6439 estimate D2E/DX2 ! ! A14 A(4,3,14) 110.4816 estimate D2E/DX2 ! ! A15 A(13,3,14) 106.1335 estimate D2E/DX2 ! ! A16 A(3,4,5) 110.7654 estimate D2E/DX2 ! ! A17 A(3,4,11) 109.3874 estimate D2E/DX2 ! ! A18 A(3,4,12) 110.2714 estimate D2E/DX2 ! ! A19 A(5,4,11) 108.8334 estimate D2E/DX2 ! ! A20 A(5,4,12) 109.7975 estimate D2E/DX2 ! ! A21 A(11,4,12) 107.7189 estimate D2E/DX2 ! ! A22 A(4,5,6) 111.6096 estimate D2E/DX2 ! ! A23 A(4,5,9) 109.7061 estimate D2E/DX2 ! ! A24 A(4,5,10) 109.3802 estimate D2E/DX2 ! ! A25 A(6,5,9) 109.7301 estimate D2E/DX2 ! ! A26 A(6,5,10) 109.3363 estimate D2E/DX2 ! ! A27 A(9,5,10) 106.9642 estimate D2E/DX2 ! ! A28 A(1,6,5) 110.9062 estimate D2E/DX2 ! ! A29 A(1,6,7) 109.8715 estimate D2E/DX2 ! ! A30 A(1,6,8) 108.9257 estimate D2E/DX2 ! ! A31 A(5,6,7) 110.2017 estimate D2E/DX2 ! ! A32 A(5,6,8) 109.3855 estimate D2E/DX2 ! ! A33 A(7,6,8) 107.4737 estimate D2E/DX2 ! ! A34 A(2,15,16) 109.7203 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -49.2864 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 149.4666 estimate D2E/DX2 ! ! D3 D(17,1,2,3) 71.2662 estimate D2E/DX2 ! ! D4 D(17,1,2,15) -89.9808 estimate D2E/DX2 ! ! D5 D(18,1,2,3) -170.7169 estimate D2E/DX2 ! ! D6 D(18,1,2,15) 28.036 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 52.0783 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 174.1601 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -68.359 estimate D2E/DX2 ! ! D10 D(17,1,6,5) -67.2415 estimate D2E/DX2 ! ! D11 D(17,1,6,7) 54.8403 estimate D2E/DX2 ! ! D12 D(17,1,6,8) 172.3212 estimate D2E/DX2 ! ! D13 D(18,1,6,5) 172.9597 estimate D2E/DX2 ! ! D14 D(18,1,6,7) -64.9585 estimate D2E/DX2 ! ! D15 D(18,1,6,8) 52.5223 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 49.4733 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -71.137 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 171.97 estimate D2E/DX2 ! ! D19 D(15,2,3,4) -149.6465 estimate D2E/DX2 ! ! D20 D(15,2,3,13) 89.7432 estimate D2E/DX2 ! ! D21 D(15,2,3,14) -27.1498 estimate D2E/DX2 ! ! D22 D(1,2,15,16) 80.4994 estimate D2E/DX2 ! ! D23 D(3,2,15,16) -80.3368 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -52.4302 estimate D2E/DX2 ! ! D25 D(2,3,4,11) 67.5324 estimate D2E/DX2 ! ! D26 D(2,3,4,12) -174.1785 estimate D2E/DX2 ! ! D27 D(13,3,4,5) 66.9463 estimate D2E/DX2 ! ! D28 D(13,3,4,11) -173.0912 estimate D2E/DX2 ! ! D29 D(13,3,4,12) -54.802 estimate D2E/DX2 ! ! D30 D(14,3,4,5) -175.8145 estimate D2E/DX2 ! ! D31 D(14,3,4,11) -55.852 estimate D2E/DX2 ! ! D32 D(14,3,4,12) 62.4371 estimate D2E/DX2 ! ! D33 D(3,4,5,6) 60.6658 estimate D2E/DX2 ! ! D34 D(3,4,5,9) -61.1763 estimate D2E/DX2 ! ! D35 D(3,4,5,10) -178.2112 estimate D2E/DX2 ! ! D36 D(11,4,5,6) -59.6275 estimate D2E/DX2 ! ! D37 D(11,4,5,9) 178.5304 estimate D2E/DX2 ! ! D38 D(11,4,5,10) 61.4955 estimate D2E/DX2 ! ! D39 D(12,4,5,6) -177.3081 estimate D2E/DX2 ! ! D40 D(12,4,5,9) 60.8498 estimate D2E/DX2 ! ! D41 D(12,4,5,10) -56.1851 estimate D2E/DX2 ! ! D42 D(4,5,6,1) -60.4765 estimate D2E/DX2 ! ! D43 D(4,5,6,7) 177.6346 estimate D2E/DX2 ! ! D44 D(4,5,6,8) 59.6876 estimate D2E/DX2 ! ! D45 D(9,5,6,1) 61.3517 estimate D2E/DX2 ! ! D46 D(9,5,6,7) -60.5373 estimate D2E/DX2 ! ! D47 D(9,5,6,8) -178.4843 estimate D2E/DX2 ! ! D48 D(10,5,6,1) 178.375 estimate D2E/DX2 ! ! D49 D(10,5,6,7) 56.486 estimate D2E/DX2 ! ! D50 D(10,5,6,8) -61.461 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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= 108 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.543444 3 6 0 1.360370 0.000000 2.275625 4 6 0 2.244757 1.101811 1.681933 5 6 0 2.327272 0.969652 0.153792 6 6 0 0.943904 1.096862 -0.500333 7 1 0 1.036205 1.040313 -1.611667 8 1 0 0.506399 2.092318 -0.250749 9 1 0 2.782085 -0.013360 -0.114880 10 1 0 3.001982 1.762361 -0.250865 11 1 0 1.813334 2.099298 1.934416 12 1 0 3.270166 1.053843 2.121648 13 1 0 1.836039 -0.999364 2.143890 14 17 0 1.169637 0.233331 4.051269 15 8 0 -1.250740 -0.424640 2.261338 16 1 0 -1.305892 -1.473230 2.287194 17 1 0 0.339366 -1.000671 -0.355025 18 1 0 -1.035423 0.169243 -0.377321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543444 0.000000 3 C 2.651240 1.544893 0.000000 4 C 3.013606 2.504416 1.532514 0.000000 5 C 2.525880 2.878811 2.525332 1.536063 0.000000 6 C 1.531142 2.504214 3.013718 2.540577 1.535503 7 H 2.180239 3.480043 4.037124 3.508872 2.188308 8 H 2.167282 2.802386 3.389635 2.781772 2.177065 9 H 2.784488 3.238860 2.781361 2.181940 1.115953 10 H 3.490092 3.916293 3.490552 2.178399 1.116856 11 H 3.381893 2.801444 2.174546 1.115730 2.170450 12 H 4.038064 3.484091 2.186690 1.116742 2.183712 13 H 2.994333 2.174926 1.114605 2.189838 2.842327 14 Cl 4.223183 2.776991 1.801037 2.742972 4.131902 15 O 2.618840 1.503344 2.645452 3.858013 4.380408 16 H 3.017784 2.104501 3.046226 4.427673 4.870212 17 H 1.114699 2.172716 2.994012 3.492870 2.844792 18 H 1.114951 2.188626 3.578629 3.983691 3.497206 6 7 8 9 10 6 C 0.000000 7 H 1.116593 0.000000 8 H 1.115633 1.799863 0.000000 9 H 2.181759 2.529564 3.103399 0.000000 10 H 2.177339 2.497481 2.517301 1.794444 0.000000 11 H 2.772867 3.781545 2.546188 3.098615 2.510351 12 H 3.505443 4.350679 3.787494 2.525709 2.490530 13 H 3.490270 4.347899 4.130464 2.639933 3.836846 14 Cl 4.638289 5.721701 4.733189 4.474108 4.919733 15 O 3.841649 4.730367 3.966510 4.698856 5.401831 16 H 4.408772 5.196579 4.736949 4.961123 5.955549 17 H 2.187745 2.496067 3.099251 2.645625 3.838583 18 H 2.189371 2.563984 2.468087 3.830873 4.342194 11 12 13 14 15 11 H 0.000000 12 H 1.802884 0.000000 13 H 3.105817 2.504570 0.000000 14 Cl 2.894347 2.967979 2.366796 0.000000 15 O 3.983176 4.758573 3.142023 3.081396 0.000000 16 H 4.755731 5.230087 3.180695 3.486051 1.050357 17 H 4.126007 4.352531 2.912835 4.650541 3.115382 18 H 4.145438 5.056230 3.995928 4.947606 2.713223 16 17 18 16 H 0.000000 17 H 3.148255 0.000000 18 H 3.141737 1.805337 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555135 1.216525 0.192968 2 6 0 -0.044248 0.974684 -0.009400 3 6 0 0.543805 -0.386691 0.423665 4 6 0 -0.320552 -1.509927 -0.159282 5 6 0 -1.800331 -1.297426 0.193686 6 6 0 -2.332836 0.025942 -0.374560 7 1 0 -3.419218 0.136319 -0.141385 8 1 0 -2.227400 0.021135 -1.485189 9 1 0 -1.928342 -1.310071 1.302200 10 1 0 -2.403829 -2.144287 -0.213723 11 1 0 -0.213221 -1.521511 -1.269777 12 1 0 0.021577 -2.500849 0.225602 13 1 0 0.550830 -0.433884 1.537248 14 17 0 2.257782 -0.576065 -0.096099 15 8 0 0.853715 2.164780 -0.202727 16 1 0 1.074135 2.597472 0.728639 17 1 0 -1.753559 1.329711 1.284009 18 1 0 -1.857200 2.162182 -0.314582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4092738 1.3393591 0.9114556 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 452.6801281947 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.555135 1.216525 0.192968 2 C 2 1.9255 1.100 -0.044248 0.974684 -0.009400 3 C 3 1.9255 1.100 0.543805 -0.386691 0.423665 4 C 4 1.9255 1.100 -0.320552 -1.509927 -0.159282 5 C 5 1.9255 1.100 -1.800331 -1.297426 0.193686 6 C 6 1.9255 1.100 -2.332836 0.025942 -0.374560 7 H 7 1.4430 1.100 -3.419218 0.136319 -0.141385 8 H 8 1.4430 1.100 -2.227400 0.021135 -1.485189 9 H 9 1.4430 1.100 -1.928342 -1.310071 1.302200 10 H 10 1.4430 1.100 -2.403829 -2.144287 -0.213723 11 H 11 1.4430 1.100 -0.213221 -1.521511 -1.269777 12 H 12 1.4430 1.100 0.021577 -2.500849 0.225602 13 H 13 1.4430 1.100 0.550830 -0.433884 1.537248 14 Cl 14 1.9735 1.100 2.257782 -0.576065 -0.096099 15 O 15 1.7500 1.100 0.853715 2.164780 -0.202727 16 H 16 1.4430 1.100 1.074135 2.597472 0.728639 17 H 17 1.4430 1.100 -1.753559 1.329711 1.284009 18 H 18 1.4430 1.100 -1.857200 2.162182 -0.314582 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.88D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5880000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1142. Iteration 1 A*A^-1 deviation from orthogonality is 1.42D-15 for 328 281. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 873. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 156 120. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -769.807800691 A.U. after 15 cycles NFock= 15 Conv=0.76D-08 -V/T= 2.0068 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.57236 -19.25719 -10.43577 -10.32471 -10.26582 Alpha occ. eigenvalues -- -10.23351 -10.22453 -10.21502 -9.48879 -7.25338 Alpha occ. eigenvalues -- -7.24253 -7.24248 -1.07767 -0.92126 -0.86188 Alpha occ. eigenvalues -- -0.79113 -0.77311 -0.66658 -0.64907 -0.60473 Alpha occ. eigenvalues -- -0.56428 -0.51798 -0.50244 -0.48904 -0.47279 Alpha occ. eigenvalues -- -0.45817 -0.44265 -0.44007 -0.39962 -0.37738 Alpha occ. eigenvalues -- -0.36658 -0.36011 -0.35152 -0.33606 -0.32777 Alpha virt. eigenvalues -- -0.20289 -0.02687 0.00711 0.07067 0.08232 Alpha virt. eigenvalues -- 0.08694 0.10232 0.11481 0.12767 0.13702 Alpha virt. eigenvalues -- 0.14522 0.14879 0.15271 0.17687 0.18548 Alpha virt. eigenvalues -- 0.20404 0.21458 0.23358 0.24574 0.36155 Alpha virt. eigenvalues -- 0.40586 0.43170 0.43679 0.47535 0.48848 Alpha virt. eigenvalues -- 0.48990 0.49638 0.50839 0.53932 0.55034 Alpha virt. eigenvalues -- 0.55520 0.59977 0.60742 0.63463 0.67469 Alpha virt. eigenvalues -- 0.68026 0.72038 0.73076 0.73892 0.76144 Alpha virt. eigenvalues -- 0.77486 0.80208 0.82354 0.83777 0.84353 Alpha virt. eigenvalues -- 0.85356 0.86190 0.87916 0.88799 0.90058 Alpha virt. eigenvalues -- 0.91330 0.91866 0.96030 0.98054 0.98845 Alpha virt. eigenvalues -- 1.02210 1.02279 1.08322 1.13315 1.14894 Alpha virt. eigenvalues -- 1.20367 1.30002 1.32818 1.34787 1.41140 Alpha virt. eigenvalues -- 1.48465 1.51089 1.56194 1.61801 1.64980 Alpha virt. eigenvalues -- 1.65968 1.70396 1.71892 1.74866 1.77121 Alpha virt. eigenvalues -- 1.81282 1.83546 1.87219 1.91159 1.94469 Alpha virt. eigenvalues -- 1.95904 2.01505 2.02377 2.03019 2.11627 Alpha virt. eigenvalues -- 2.15709 2.19126 2.23883 2.26002 2.30431 Alpha virt. eigenvalues -- 2.30773 2.32344 2.33931 2.35347 2.50671 Alpha virt. eigenvalues -- 2.52183 2.57378 2.64330 2.66052 2.73270 Alpha virt. eigenvalues -- 2.79271 3.69662 4.00629 4.15512 4.17280 Alpha virt. eigenvalues -- 4.26327 4.42526 4.49908 4.50316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214702 0.333569 -0.055629 -0.011469 -0.047201 0.308331 2 C 0.333569 4.777158 0.262964 -0.023730 -0.014642 -0.030065 3 C -0.055629 0.262964 5.385141 0.281508 -0.034644 -0.009244 4 C -0.011469 -0.023730 0.281508 5.137492 0.335826 -0.046646 5 C -0.047201 -0.014642 -0.034644 0.335826 5.066029 0.362259 6 C 0.308331 -0.030065 -0.009244 -0.046646 0.362259 5.068931 7 H -0.026525 0.003623 0.000092 0.004125 -0.026806 0.372231 8 H -0.038182 -0.006816 0.000016 -0.004009 -0.038477 0.381515 9 H -0.002201 -0.002414 -0.003073 -0.041016 0.377495 -0.041479 10 H 0.004231 0.000469 0.003820 -0.026079 0.370228 -0.027594 11 H 0.000200 -0.008135 -0.039685 0.381861 -0.037044 -0.004028 12 H -0.000027 0.003568 -0.029434 0.375177 -0.026936 0.004123 13 H 0.000841 -0.027132 0.352427 -0.027921 -0.001591 -0.000110 14 Cl 0.003647 -0.053518 0.240368 -0.058048 0.005219 -0.000291 15 O -0.040019 0.289937 -0.047984 0.001501 0.000034 0.001736 16 H 0.000007 -0.004006 0.000309 0.000071 -0.000009 0.000038 17 H 0.350180 -0.019858 -0.000051 -0.000141 -0.002486 -0.027295 18 H 0.358576 -0.026272 0.003046 -0.000182 0.003872 -0.027121 7 8 9 10 11 12 1 C -0.026525 -0.038182 -0.002201 0.004231 0.000200 -0.000027 2 C 0.003623 -0.006816 -0.002414 0.000469 -0.008135 0.003568 3 C 0.000092 0.000016 -0.003073 0.003820 -0.039685 -0.029434 4 C 0.004125 -0.004009 -0.041016 -0.026079 0.381861 0.375177 5 C -0.026806 -0.038477 0.377495 0.370228 -0.037044 -0.026936 6 C 0.372231 0.381515 -0.041479 -0.027594 -0.004028 0.004123 7 H 0.514025 -0.026088 -0.002807 -0.002522 -0.000017 -0.000120 8 H -0.026088 0.534085 0.004615 -0.002749 0.004531 -0.000013 9 H -0.002807 0.004615 0.553234 -0.026533 0.004566 -0.002659 10 H -0.002522 -0.002749 -0.026533 0.524154 -0.003042 -0.002813 11 H -0.000017 0.004531 0.004566 -0.003042 0.519797 -0.025121 12 H -0.000120 -0.000013 -0.002659 -0.002813 -0.025121 0.501082 13 H -0.000017 0.000030 0.003222 0.000020 0.003683 -0.004764 14 Cl 0.000009 -0.000050 0.000002 -0.000144 0.000500 -0.000950 15 O -0.000030 0.000036 -0.000010 0.000001 0.000006 -0.000027 16 H 0.000001 -0.000006 -0.000002 0.000000 -0.000005 0.000001 17 H -0.004725 0.003758 0.003383 0.000042 0.000036 -0.000016 18 H -0.001496 -0.002801 0.000023 -0.000130 -0.000012 0.000009 13 14 15 16 17 18 1 C 0.000841 0.003647 -0.040019 0.000007 0.350180 0.358576 2 C -0.027132 -0.053518 0.289937 -0.004006 -0.019858 -0.026272 3 C 0.352427 0.240368 -0.047984 0.000309 -0.000051 0.003046 4 C -0.027921 -0.058048 0.001501 0.000071 -0.000141 -0.000182 5 C -0.001591 0.005219 0.000034 -0.000009 -0.002486 0.003872 6 C -0.000110 -0.000291 0.001736 0.000038 -0.027295 -0.027121 7 H -0.000017 0.000009 -0.000030 0.000001 -0.004725 -0.001496 8 H 0.000030 -0.000050 0.000036 -0.000006 0.003758 -0.002801 9 H 0.003222 0.000002 -0.000010 -0.000002 0.003383 0.000023 10 H 0.000020 -0.000144 0.000001 0.000000 0.000042 -0.000130 11 H 0.003683 0.000500 0.000006 -0.000005 0.000036 -0.000012 12 H -0.004764 -0.000950 -0.000027 0.000001 -0.000016 0.000009 13 H 0.412218 -0.034341 0.000391 -0.000548 -0.000844 -0.000001 14 Cl -0.034341 16.881891 0.002440 0.000850 -0.000014 -0.000084 15 O 0.000391 0.002440 8.143695 0.221877 0.000812 0.000281 16 H -0.000548 0.000850 0.221877 0.273721 -0.000687 0.000206 17 H -0.000844 -0.000014 0.000812 -0.000687 0.423774 -0.016020 18 H -0.000001 -0.000084 0.000281 0.000206 -0.016020 0.459069 Mulliken charges: 1 1 C -0.353030 2 C 0.545299 3 C -0.309946 4 C -0.278321 5 C -0.291126 6 C -0.285294 7 H 0.197048 8 H 0.190606 9 H 0.175654 10 H 0.188642 11 H 0.201907 12 H 0.208919 13 H 0.324434 14 Cl 0.012514 15 O -0.574676 16 H 0.508182 17 H 0.290151 18 H 0.249036 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.186156 2 C 0.545299 3 C 0.014489 4 C 0.132506 5 C 0.073171 6 C 0.102359 14 Cl 0.012514 15 O -0.066494 Electronic spatial extent (au): = 1241.4339 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1987 Y= 3.1209 Z= 3.3724 Tot= 6.2243 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3103 YY= -40.6401 ZZ= -47.5748 XY= 0.8085 XZ= 2.1293 YZ= 5.3257 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4686 YY= 4.2016 ZZ= -2.7331 XY= 0.8085 XZ= 2.1293 YZ= 5.3257 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8978 YYY= 25.7119 ZZZ= 6.3713 XYY= 1.9492 XXY= 9.9473 XXZ= 2.6875 XZZ= 1.4703 YZZ= 6.4625 YYZ= 14.6038 XYZ= 3.7886 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -861.6958 YYYY= -439.0044 ZZZZ= -91.4539 XXXY= -1.6924 XXXZ= -7.0991 YYYX= 26.2541 YYYZ= 36.0089 ZZZX= 0.5092 ZZZY= 5.4219 XXYY= -216.7659 XXZZ= -167.0111 YYZZ= -92.7383 XXYZ= 11.2497 YYXZ= 15.6362 ZZXY= 1.5806 N-N= 4.526801281947D+02 E-N=-2.703968888859D+03 KE= 7.646077104057D+02 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 -0.025064831 0.023053011 0.028061090 2 6 -0.048291665 -0.094872397 0.012661323 3 6 -0.027642481 0.020090483 0.003724523 4 6 0.016566301 0.017500223 -0.003901089 5 6 0.009757979 -0.001509191 -0.010368182 6 6 0.011486379 0.014904918 -0.011857716 7 1 -0.003838014 -0.000766415 0.014262820 8 1 0.004122238 -0.010848915 -0.004984010 9 1 -0.003351669 0.010550683 0.001668790 10 1 -0.007630004 -0.009360956 0.006572614 11 1 0.005204421 -0.011996681 0.000147884 12 1 -0.015557015 -0.001784864 -0.002263741 13 1 -0.011261534 0.005081689 -0.005123192 14 17 -0.000498587 -0.003640964 0.001571260 15 8 0.080213997 0.001101891 -0.044903187 16 1 0.007475449 0.047005621 -0.003587024 17 1 -0.001809929 0.002973763 0.010660661 18 1 0.010118963 -0.007481900 0.007657175 ------------------------------------------------------------------- Cartesian Forces: Max 0.094872397 RMS 0.022892351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109700958 RMS 0.014002259 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00325 0.00364 0.00515 0.00537 0.00684 Eigenvalues --- 0.02252 0.02515 0.04112 0.04301 0.04628 Eigenvalues --- 0.04927 0.04989 0.05555 0.05933 0.06110 Eigenvalues --- 0.06845 0.07963 0.08003 0.08118 0.08329 Eigenvalues --- 0.08763 0.09340 0.10787 0.12049 0.13981 Eigenvalues --- 0.16000 0.16657 0.17887 0.22774 0.23393 Eigenvalues --- 0.26035 0.27264 0.27408 0.28096 0.28564 Eigenvalues --- 0.28639 0.29258 0.31885 0.31896 0.31912 Eigenvalues --- 0.31978 0.32001 0.32011 0.32029 0.32081 Eigenvalues --- 0.32108 0.32117 0.39827 RFO step: Lambda=-6.07965434D-02 EMin= 3.24741016D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.04385140 RMS(Int)= 0.00298171 Iteration 2 RMS(Cart)= 0.00412590 RMS(Int)= 0.00051164 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00051163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91669 -0.04142 0.00000 -0.09353 -0.09345 2.82324 R2 2.89344 0.01068 0.00000 0.02377 0.02381 2.91725 R3 2.10648 -0.00661 0.00000 -0.01336 -0.01336 2.09311 R4 2.10695 -0.01313 0.00000 -0.02656 -0.02656 2.08039 R5 2.91942 -0.03151 0.00000 -0.07104 -0.07087 2.84855 R6 2.84091 -0.10970 0.00000 -0.22222 -0.22222 2.61869 R7 2.89603 0.00805 0.00000 0.01713 0.01709 2.91312 R8 2.10630 -0.00876 0.00000 -0.01771 -0.01771 2.08859 R9 3.40347 0.00113 0.00000 0.00272 0.00272 3.40619 R10 2.90274 -0.00015 0.00000 0.00008 0.00003 2.90277 R11 2.10842 -0.01270 0.00000 -0.02574 -0.02574 2.08268 R12 2.11034 -0.01510 0.00000 -0.03070 -0.03070 2.07964 R13 2.90168 -0.00255 0.00000 -0.00587 -0.00606 2.89562 R14 2.10885 -0.01106 0.00000 -0.02244 -0.02244 2.08640 R15 2.11055 -0.01363 0.00000 -0.02772 -0.02772 2.08283 R16 2.11005 -0.01447 0.00000 -0.02941 -0.02941 2.08065 R17 2.10824 -0.01242 0.00000 -0.02516 -0.02516 2.08308 R18 1.98489 -0.04740 0.00000 -0.07971 -0.07971 1.90517 A1 1.90368 0.00646 0.00000 0.02737 0.02666 1.93034 A2 1.89494 -0.00924 0.00000 -0.05366 -0.05345 1.84149 A3 1.91603 -0.00336 0.00000 -0.00745 -0.00839 1.90764 A4 1.92979 0.00100 0.00000 0.00489 0.00531 1.93510 A5 1.93176 0.00460 0.00000 0.02909 0.02896 1.96072 A6 1.88727 0.00014 0.00000 -0.00234 -0.00311 1.88416 A7 2.06455 0.00998 0.00000 0.03669 0.03499 2.09954 A8 2.06864 -0.00151 0.00000 0.00437 0.00202 2.07066 A9 2.10166 -0.00516 0.00000 -0.00572 -0.00829 2.09337 A10 1.90134 0.00579 0.00000 0.02649 0.02579 1.92712 A11 1.89629 -0.01038 0.00000 -0.05824 -0.05782 1.83847 A12 1.95412 -0.00033 0.00000 0.00690 0.00592 1.96003 A13 1.93110 0.00131 0.00000 0.00255 0.00269 1.93379 A14 1.92827 0.00277 0.00000 0.01982 0.01962 1.94789 A15 1.85238 0.00042 0.00000 0.00012 -0.00017 1.85221 A16 1.93322 -0.00431 0.00000 -0.00369 -0.00439 1.92883 A17 1.90917 -0.00016 0.00000 -0.00613 -0.00609 1.90308 A18 1.92460 -0.00154 0.00000 -0.01497 -0.01456 1.91004 A19 1.89950 0.00286 0.00000 0.01002 0.01044 1.90994 A20 1.91633 0.00419 0.00000 0.01662 0.01653 1.93286 A21 1.88005 -0.00089 0.00000 -0.00154 -0.00188 1.87817 A22 1.94795 -0.00662 0.00000 -0.01709 -0.01695 1.93101 A23 1.91473 0.00176 0.00000 0.00555 0.00541 1.92014 A24 1.90904 0.00147 0.00000 -0.00033 -0.00022 1.90882 A25 1.91515 0.00144 0.00000 0.00370 0.00349 1.91864 A26 1.90828 0.00356 0.00000 0.01113 0.01123 1.91951 A27 1.86688 -0.00138 0.00000 -0.00228 -0.00230 1.86458 A28 1.93568 -0.00398 0.00000 -0.00204 -0.00267 1.93300 A29 1.91762 -0.00012 0.00000 -0.00848 -0.00817 1.90945 A30 1.90111 0.00053 0.00000 -0.00091 -0.00084 1.90027 A31 1.92338 0.00306 0.00000 0.01283 0.01288 1.93627 A32 1.90914 0.00174 0.00000 0.00195 0.00226 1.91140 A33 1.87577 -0.00115 0.00000 -0.00349 -0.00364 1.87212 A34 1.91498 -0.01100 0.00000 -0.03845 -0.03845 1.87653 D1 -0.86021 0.00829 0.00000 0.07691 0.07746 -0.78275 D2 2.60868 -0.00155 0.00000 -0.03777 -0.03828 2.57040 D3 1.24383 0.00779 0.00000 0.06692 0.06704 1.31087 D4 -1.57046 -0.00204 0.00000 -0.04776 -0.04870 -1.61916 D5 -2.97957 0.00063 0.00000 0.02838 0.02935 -2.95022 D6 0.48932 -0.00921 0.00000 -0.08630 -0.08639 0.40293 D7 0.90894 -0.00377 0.00000 -0.03452 -0.03448 0.87446 D8 3.03967 -0.00265 0.00000 -0.02545 -0.02556 3.01411 D9 -1.19309 -0.00380 0.00000 -0.03508 -0.03507 -1.22816 D10 -1.17358 0.00294 0.00000 0.01134 0.01153 -1.16205 D11 0.95714 0.00406 0.00000 0.02041 0.02045 0.97760 D12 3.00757 0.00291 0.00000 0.01078 0.01094 3.01851 D13 3.01872 -0.00088 0.00000 -0.00777 -0.00751 3.01121 D14 -1.13374 0.00025 0.00000 0.00130 0.00141 -1.13233 D15 0.91669 -0.00090 0.00000 -0.00833 -0.00811 0.90858 D16 0.86347 -0.00803 0.00000 -0.07534 -0.07593 0.78754 D17 -1.24157 -0.00686 0.00000 -0.05934 -0.05945 -1.30102 D18 3.00144 -0.00071 0.00000 -0.02721 -0.02765 2.97379 D19 -2.61182 0.00278 0.00000 0.04375 0.04346 -2.56836 D20 1.56631 0.00395 0.00000 0.05974 0.05994 1.62625 D21 -0.47385 0.01010 0.00000 0.09187 0.09174 -0.38211 D22 1.40498 0.00685 0.00000 0.06699 0.06612 1.47110 D23 -1.40214 -0.00614 0.00000 -0.05843 -0.05756 -1.45970 D24 -0.91508 0.00496 0.00000 0.03612 0.03587 -0.87921 D25 1.17866 0.00571 0.00000 0.04230 0.04216 1.22082 D26 -3.03999 0.00360 0.00000 0.02773 0.02775 -3.01224 D27 1.16843 -0.00337 0.00000 -0.01731 -0.01761 1.15082 D28 -3.02101 -0.00262 0.00000 -0.01113 -0.01132 -3.03233 D29 -0.95648 -0.00473 0.00000 -0.02570 -0.02573 -0.98221 D30 -3.06854 -0.00034 0.00000 -0.00338 -0.00379 -3.07233 D31 -0.97480 0.00041 0.00000 0.00279 0.00250 -0.97230 D32 1.08973 -0.00170 0.00000 -0.01178 -0.01191 1.07782 D33 1.05882 -0.00111 0.00000 -0.00411 -0.00447 1.05435 D34 -1.06773 0.00027 0.00000 -0.00120 -0.00128 -1.06900 D35 -3.11037 0.00006 0.00000 -0.00145 -0.00150 -3.11187 D36 -1.04070 -0.00008 0.00000 -0.00067 -0.00087 -1.04157 D37 3.11594 0.00130 0.00000 0.00224 0.00232 3.11826 D38 1.07330 0.00109 0.00000 0.00199 0.00210 1.07540 D39 -3.09461 -0.00308 0.00000 -0.01421 -0.01464 -3.10925 D40 1.06203 -0.00170 0.00000 -0.01130 -0.01145 1.05058 D41 -0.98061 -0.00191 0.00000 -0.01155 -0.01167 -0.99228 D42 -1.05551 0.00139 0.00000 0.00498 0.00524 -1.05028 D43 3.10031 0.00213 0.00000 0.00836 0.00863 3.10894 D44 1.04174 0.00067 0.00000 0.00383 0.00397 1.04572 D45 1.07079 0.00019 0.00000 0.00313 0.00317 1.07396 D46 -1.05657 0.00094 0.00000 0.00651 0.00656 -1.05001 D47 -3.11514 -0.00053 0.00000 0.00198 0.00191 -3.11323 D48 3.11323 0.00143 0.00000 0.00898 0.00904 3.12227 D49 0.98587 0.00218 0.00000 0.01236 0.01243 0.99830 D50 -1.07270 0.00071 0.00000 0.00783 0.00777 -1.06492 Item Value Threshold Converged? Maximum Force 0.109701 0.000450 NO RMS Force 0.014002 0.000300 NO Maximum Displacement 0.226737 0.001800 NO RMS Displacement 0.047501 0.001200 NO Predicted change in Energy=-3.350728D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008971 0.003671 0.032208 2 6 0 0.017773 -0.045693 1.525147 3 6 0 1.330440 0.006890 2.264308 4 6 0 2.235665 1.106809 1.675120 5 6 0 2.329203 0.966413 0.148335 6 6 0 0.943573 1.099490 -0.492172 7 1 0 1.009139 1.032827 -1.589225 8 1 0 0.518935 2.087299 -0.249233 9 1 0 2.773345 -0.009509 -0.114917 10 1 0 3.003980 1.741860 -0.249371 11 1 0 1.813641 2.093150 1.927446 12 1 0 3.233896 1.044439 2.134183 13 1 0 1.784388 -0.991183 2.125291 14 17 0 1.107186 0.212189 4.041085 15 8 0 -1.142046 -0.393421 2.199095 16 1 0 -1.185908 -1.400223 2.228096 17 1 0 0.320504 -0.999204 -0.303244 18 1 0 -1.045283 0.151962 -0.308441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493994 0.000000 3 C 2.603133 1.507388 0.000000 4 C 2.992401 2.503956 1.541556 0.000000 5 C 2.531287 2.874487 2.528943 1.536077 0.000000 6 C 1.543740 2.497624 2.990254 2.523233 1.532295 7 H 2.173650 3.441704 4.000687 3.487949 2.183139 8 H 2.167809 2.819440 3.362221 2.758923 2.165990 9 H 2.786234 3.206914 2.782616 2.177039 1.104078 10 H 3.489765 3.906621 3.482734 2.167317 1.102185 11 H 3.358536 2.821638 2.167819 1.102108 2.168081 12 H 4.002210 3.450038 2.171770 1.100497 2.183609 13 H 2.930336 2.091663 1.105235 2.192686 2.835024 14 Cl 4.166579 2.753774 1.802478 2.769765 4.149179 15 O 2.477285 1.385749 2.505532 3.732850 4.254919 16 H 2.859724 1.943640 2.883278 4.277634 4.720421 17 H 1.107628 2.084189 2.936754 3.466562 2.846479 18 H 1.100897 2.128661 3.504874 3.951058 3.501304 6 7 8 9 10 6 C 0.000000 7 H 1.101031 0.000000 8 H 1.102317 1.774201 0.000000 9 H 2.172616 2.524376 3.081721 0.000000 10 H 2.171835 2.505460 2.508939 1.771599 0.000000 11 H 2.756616 3.760118 2.532633 3.084389 2.505762 12 H 3.485161 4.337447 3.760218 2.526136 2.494110 13 H 3.453837 4.300611 4.088616 2.638228 3.820464 14 Cl 4.622174 5.690646 4.718994 4.483033 4.934140 15 O 3.717729 4.584010 3.860976 4.564244 5.267252 16 H 4.264166 5.030895 4.605047 4.806192 5.793590 17 H 2.197367 2.501422 3.093346 2.651677 3.836323 18 H 2.210682 2.576234 2.489139 3.826936 4.350609 11 12 13 14 15 11 H 0.000000 12 H 1.777543 0.000000 13 H 3.090810 2.498981 0.000000 14 Cl 2.916259 2.975200 2.361562 0.000000 15 O 3.872069 4.606574 2.987772 2.969636 0.000000 16 H 4.614255 5.051719 3.000091 3.338426 1.008174 17 H 4.094886 4.313395 2.835631 4.578159 2.961035 18 H 4.115926 5.007424 3.903443 4.853362 2.567984 16 17 18 16 H 0.000000 17 H 2.972840 0.000000 18 H 2.977091 1.786221 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506063 1.224646 0.170239 2 6 0 -0.040332 0.971068 0.031141 3 6 0 0.538620 -0.368882 0.407400 4 6 0 -0.332738 -1.508665 -0.156537 5 6 0 -1.808778 -1.288205 0.207103 6 6 0 -2.318139 0.032473 -0.379659 7 1 0 -3.384882 0.179579 -0.150117 8 1 0 -2.219774 0.009957 -1.477348 9 1 0 -1.931184 -1.284562 1.304368 10 1 0 -2.409544 -2.128072 -0.178273 11 1 0 -0.225192 -1.534575 -1.253079 12 1 0 0.025712 -2.472247 0.236040 13 1 0 0.540744 -0.386505 1.512492 14 17 0 2.260271 -0.536747 -0.099224 15 8 0 0.800941 2.047599 -0.200464 16 1 0 1.019681 2.459567 0.693320 17 1 0 -1.682373 1.354972 1.255951 18 1 0 -1.760746 2.171177 -0.330949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5425800 1.3557916 0.9364246 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 459.4226449494 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.506063 1.224646 0.170239 2 C 2 1.9255 1.100 -0.040332 0.971068 0.031141 3 C 3 1.9255 1.100 0.538620 -0.368882 0.407400 4 C 4 1.9255 1.100 -0.332738 -1.508665 -0.156537 5 C 5 1.9255 1.100 -1.808778 -1.288205 0.207103 6 C 6 1.9255 1.100 -2.318139 0.032473 -0.379659 7 H 7 1.4430 1.100 -3.384882 0.179579 -0.150117 8 H 8 1.4430 1.100 -2.219774 0.009957 -1.477348 9 H 9 1.4430 1.100 -1.931184 -1.284562 1.304368 10 H 10 1.4430 1.100 -2.409544 -2.128072 -0.178273 11 H 11 1.4430 1.100 -0.225192 -1.534575 -1.253079 12 H 12 1.4430 1.100 0.025712 -2.472247 0.236040 13 H 13 1.4430 1.100 0.540744 -0.386505 1.512492 14 Cl 14 1.9735 1.100 2.260271 -0.536747 -0.099224 15 O 15 1.7500 1.100 0.800941 2.047599 -0.200464 16 H 16 1.4430 1.100 1.019681 2.459567 0.693320 17 H 17 1.4430 1.100 -1.682373 1.354972 1.255951 18 H 18 1.4430 1.100 -1.760746 2.171177 -0.330949 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556923/Gau-21776.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.001975 -0.000445 -0.000463 Ang= 0.24 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5746368. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 823. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1113 687. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 409. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 877 370. Error on total polarization charges = 0.00698 SCF Done: E(RB3LYP) = -769.843789325 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0062 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009963246 0.018951019 0.015489160 2 6 -0.035218955 -0.051347511 0.012850780 3 6 -0.014641720 0.016601448 0.002572172 4 6 0.009749770 0.006437630 -0.003104952 5 6 0.002381974 -0.001811619 -0.003585922 6 6 0.007449422 0.004583367 -0.006896049 7 1 -0.001879989 -0.001274931 0.005167739 8 1 0.000434744 -0.004319283 -0.002149223 9 1 -0.000696833 0.004275732 0.000594253 10 1 -0.003172251 -0.002623137 0.002980847 11 1 0.001446393 -0.004776375 0.000981033 12 1 -0.005911698 -0.001716373 -0.000128896 13 1 -0.002642131 0.001618942 -0.003243381 14 17 0.000699573 -0.002210207 0.000111620 15 8 0.052411740 0.001796672 -0.030065921 16 1 -0.004343541 0.019640207 0.003205584 17 1 0.000250026 0.000551255 0.002666482 18 1 0.003646723 -0.004376835 0.002554673 ------------------------------------------------------------------- Cartesian Forces: Max 0.052411740 RMS 0.013494928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058682088 RMS 0.006978147 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.60D-02 DEPred=-3.35D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1747D+00 Trust test= 1.07D+00 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00325 0.00498 0.00531 0.00645 Eigenvalues --- 0.02205 0.02524 0.04065 0.04220 0.04531 Eigenvalues --- 0.04847 0.04985 0.05541 0.05847 0.06097 Eigenvalues --- 0.06837 0.07898 0.07966 0.07982 0.08443 Eigenvalues --- 0.09156 0.09472 0.11038 0.12017 0.14430 Eigenvalues --- 0.15269 0.16918 0.18204 0.22271 0.24306 Eigenvalues --- 0.25821 0.26137 0.27370 0.28060 0.28176 Eigenvalues --- 0.28548 0.28977 0.29423 0.31889 0.31905 Eigenvalues --- 0.31948 0.31985 0.32006 0.32049 0.32092 Eigenvalues --- 0.32113 0.32805 0.39890 RFO step: Lambda=-7.48881959D-03 EMin= 3.01473752D-03 Quartic linear search produced a step of 0.62165. Iteration 1 RMS(Cart)= 0.03484697 RMS(Int)= 0.00407496 Iteration 2 RMS(Cart)= 0.00593811 RMS(Int)= 0.00040066 Iteration 3 RMS(Cart)= 0.00000865 RMS(Int)= 0.00040062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82324 -0.01604 -0.05809 -0.00749 -0.06552 2.75772 R2 2.91725 0.00415 0.01480 0.00160 0.01643 2.93368 R3 2.09311 -0.00124 -0.00831 0.00560 -0.00271 2.09041 R4 2.08039 -0.00481 -0.01651 -0.00053 -0.01703 2.06336 R5 2.84855 -0.01093 -0.04406 0.00014 -0.04378 2.80477 R6 2.61869 -0.05868 -0.13814 -0.09575 -0.23389 2.38479 R7 2.91312 0.00307 0.01062 0.00066 0.01125 2.92437 R8 2.08859 -0.00213 -0.01101 0.00500 -0.00601 2.08258 R9 3.40619 -0.00023 0.00169 -0.00397 -0.00228 3.40391 R10 2.90277 -0.00025 0.00002 0.00145 0.00143 2.90420 R11 2.08268 -0.00461 -0.01600 -0.00025 -0.01625 2.06643 R12 2.07964 -0.00532 -0.01908 0.00052 -0.01857 2.06107 R13 2.89562 -0.00111 -0.00377 0.00247 -0.00146 2.89415 R14 2.08640 -0.00421 -0.01395 -0.00120 -0.01515 2.07125 R15 2.08283 -0.00486 -0.01723 0.00018 -0.01706 2.06577 R16 2.08065 -0.00519 -0.01828 0.00001 -0.01827 2.06238 R17 2.08308 -0.00450 -0.01564 -0.00022 -0.01587 2.06721 R18 1.90517 -0.01932 -0.04955 -0.01182 -0.06138 1.84379 A1 1.93034 0.00511 0.01657 0.01751 0.03351 1.96385 A2 1.84149 -0.00381 -0.03322 0.01884 -0.01409 1.82740 A3 1.90764 -0.00240 -0.00522 0.00080 -0.00577 1.90187 A4 1.93510 -0.00156 0.00330 -0.02611 -0.02232 1.91277 A5 1.96072 0.00222 0.01800 0.00023 0.01777 1.97849 A6 1.88416 -0.00007 -0.00193 -0.01062 -0.01300 1.87116 A7 2.09954 0.00096 0.02175 -0.03143 -0.01075 2.08879 A8 2.07066 0.00138 0.00126 0.01407 0.01377 2.08443 A9 2.09337 -0.00096 -0.00515 0.00826 0.00141 2.09479 A10 1.92712 0.00470 0.01603 0.01356 0.02891 1.95603 A11 1.83847 -0.00437 -0.03594 0.01573 -0.01965 1.81882 A12 1.96003 -0.00035 0.00368 0.00712 0.00964 1.96967 A13 1.93379 -0.00161 0.00167 -0.02856 -0.02659 1.90720 A14 1.94789 0.00062 0.01220 -0.00512 0.00636 1.95425 A15 1.85221 0.00047 -0.00011 -0.00336 -0.00360 1.84861 A16 1.92883 -0.00245 -0.00273 -0.00544 -0.00841 1.92042 A17 1.90308 -0.00078 -0.00379 -0.01090 -0.01469 1.88838 A18 1.91004 -0.00073 -0.00905 -0.00433 -0.01308 1.89697 A19 1.90994 0.00220 0.00649 0.00875 0.01533 1.92527 A20 1.93286 0.00211 0.01028 0.00567 0.01569 1.94855 A21 1.87817 -0.00032 -0.00117 0.00630 0.00459 1.88276 A22 1.93101 -0.00189 -0.01053 0.00941 -0.00105 1.92996 A23 1.92014 0.00020 0.00336 -0.00609 -0.00276 1.91738 A24 1.90882 0.00028 -0.00014 -0.00336 -0.00347 1.90535 A25 1.91864 0.00037 0.00217 0.00040 0.00240 1.92104 A26 1.91951 0.00143 0.00698 -0.00120 0.00588 1.92539 A27 1.86458 -0.00032 -0.00143 0.00043 -0.00103 1.86355 A28 1.93300 -0.00217 -0.00166 -0.00206 -0.00411 1.92889 A29 1.90945 -0.00009 -0.00508 -0.00231 -0.00723 1.90223 A30 1.90027 -0.00053 -0.00052 -0.01582 -0.01624 1.88404 A31 1.93627 0.00176 0.00801 0.00757 0.01560 1.95187 A32 1.91140 0.00150 0.00140 0.00711 0.00857 1.91997 A33 1.87212 -0.00044 -0.00227 0.00528 0.00269 1.87482 A34 1.87653 0.01213 -0.02390 0.16193 0.13803 2.01456 D1 -0.78275 0.00576 0.04815 -0.02417 0.02435 -0.75840 D2 2.57040 -0.00148 -0.02380 0.02315 -0.00097 2.56943 D3 1.31087 0.00438 0.04167 -0.03480 0.00689 1.31776 D4 -1.61916 -0.00286 -0.03028 0.01251 -0.01843 -1.63760 D5 -2.95022 0.00115 0.01825 -0.03689 -0.01797 -2.96819 D6 0.40293 -0.00609 -0.05370 0.01042 -0.04329 0.35964 D7 0.87446 -0.00197 -0.02143 0.00172 -0.01995 0.85451 D8 3.01411 -0.00126 -0.01589 0.00832 -0.00795 3.00616 D9 -1.22816 -0.00214 -0.02180 0.00436 -0.01773 -1.24589 D10 -1.16205 0.00053 0.00717 -0.01629 -0.00898 -1.17103 D11 0.97760 0.00125 0.01271 -0.00970 0.00303 0.98062 D12 3.01851 0.00036 0.00680 -0.01366 -0.00676 3.01175 D13 3.01121 0.00020 -0.00467 0.01563 0.01136 3.02257 D14 -1.13233 0.00091 0.00088 0.02223 0.02337 -1.10896 D15 0.90858 0.00003 -0.00504 0.01826 0.01359 0.92217 D16 0.78754 -0.00554 -0.04720 0.03135 -0.01627 0.77127 D17 -1.30102 -0.00355 -0.03696 0.04900 0.01207 -1.28896 D18 2.97379 -0.00140 -0.01719 0.04033 0.02308 2.99687 D19 -2.56836 0.00208 0.02702 -0.01597 0.01069 -2.55768 D20 1.62625 0.00407 0.03726 0.00168 0.03903 1.66528 D21 -0.38211 0.00623 0.05703 -0.00699 0.05004 -0.33207 D22 1.47110 0.00429 0.04110 0.01902 0.05968 1.53078 D23 -1.45970 -0.00316 -0.03578 0.07111 0.03577 -1.42393 D24 -0.87921 0.00225 0.02230 -0.01538 0.00686 -0.87235 D25 1.22082 0.00295 0.02621 -0.01488 0.01135 1.23217 D26 -3.01224 0.00170 0.01725 -0.01605 0.00132 -3.01093 D27 1.15082 -0.00123 -0.01095 -0.00505 -0.01625 1.13457 D28 -3.03233 -0.00053 -0.00704 -0.00454 -0.01176 -3.04409 D29 -0.98221 -0.00178 -0.01600 -0.00572 -0.02180 -1.00401 D30 -3.07233 -0.00130 -0.00236 -0.03113 -0.03383 -3.10616 D31 -0.97230 -0.00059 0.00155 -0.03062 -0.02934 -1.00164 D32 1.07782 -0.00185 -0.00741 -0.03180 -0.03938 1.03844 D33 1.05435 -0.00104 -0.00278 -0.02086 -0.02392 1.03043 D34 -1.06900 -0.00039 -0.00079 -0.02352 -0.02441 -1.09341 D35 -3.11187 -0.00029 -0.00093 -0.01853 -0.01955 -3.13141 D36 -1.04157 0.00006 -0.00054 -0.00956 -0.01016 -1.05172 D37 3.11826 0.00071 0.00144 -0.01222 -0.01064 3.10762 D38 1.07540 0.00081 0.00131 -0.00723 -0.00578 1.06962 D39 -3.10925 -0.00220 -0.00910 -0.02619 -0.03567 3.13827 D40 1.05058 -0.00155 -0.00712 -0.02885 -0.03615 1.01443 D41 -0.99228 -0.00144 -0.00725 -0.02386 -0.03129 -1.02357 D42 -1.05028 0.00124 0.00326 0.02852 0.03185 -1.01843 D43 3.10894 0.00165 0.00536 0.02770 0.03323 -3.14102 D44 1.04572 0.00018 0.00247 0.01216 0.01461 1.06033 D45 1.07396 0.00050 0.00197 0.02735 0.02929 1.10326 D46 -1.05001 0.00090 0.00408 0.02652 0.03067 -1.01934 D47 -3.11323 -0.00056 0.00119 0.01099 0.01206 -3.10117 D48 3.12227 0.00118 0.00562 0.02740 0.03301 -3.12790 D49 0.99830 0.00159 0.00773 0.02658 0.03439 1.03269 D50 -1.06492 0.00012 0.00483 0.01104 0.01578 -1.04914 Item Value Threshold Converged? Maximum Force 0.058682 0.000450 NO RMS Force 0.006978 0.000300 NO Maximum Displacement 0.179987 0.001800 NO RMS Displacement 0.036886 0.001200 NO Predicted change in Energy=-1.330265D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008072 0.007166 0.060304 2 6 0 0.007751 -0.056887 1.518133 3 6 0 1.301359 0.010287 2.242686 4 6 0 2.229439 1.110764 1.674887 5 6 0 2.331776 0.976593 0.147343 6 6 0 0.947739 1.095926 -0.497448 7 1 0 0.996645 1.002871 -1.583737 8 1 0 0.512809 2.073978 -0.271805 9 1 0 2.785808 0.013354 -0.112216 10 1 0 2.997964 1.753244 -0.237365 11 1 0 1.808987 2.083923 1.943101 12 1 0 3.206170 1.024948 2.152586 13 1 0 1.759739 -0.976930 2.070013 14 17 0 1.097382 0.155037 4.026508 15 8 0 -1.046801 -0.370104 2.136520 16 1 0 -1.185004 -1.326510 2.271299 17 1 0 0.335399 -0.991674 -0.268350 18 1 0 -1.039631 0.121779 -0.278750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459321 0.000000 3 C 2.545076 1.484220 0.000000 4 C 2.971744 2.514732 1.547508 0.000000 5 C 2.534216 2.889331 2.527048 1.536836 0.000000 6 C 1.552437 2.505019 2.968500 2.522303 1.531520 7 H 2.168815 3.423828 3.964794 3.485692 2.186299 8 H 2.157156 2.828346 3.347133 2.768430 2.165313 9 H 2.799208 3.221889 2.783732 2.169699 1.096058 10 H 3.489076 3.911486 3.473762 2.158731 1.093158 11 H 3.340591 2.829861 2.155784 1.093507 2.173531 12 H 3.967981 3.435517 2.160083 1.090672 2.188128 13 H 2.851760 2.054389 1.102055 2.176053 2.800024 14 Cl 4.120033 2.743019 1.801272 2.779404 4.152903 15 O 2.352013 1.261978 2.381139 3.624889 4.145503 16 H 2.837668 1.897859 2.823091 4.237267 4.709906 17 H 1.106195 2.042719 2.870942 3.432754 2.834148 18 H 1.091883 2.087515 3.442427 3.934667 3.504090 6 7 8 9 10 6 C 0.000000 7 H 1.091364 0.000000 8 H 1.093921 1.761401 0.000000 9 H 2.167687 2.519052 3.072160 0.000000 10 H 2.168671 2.526075 2.506004 1.757239 0.000000 11 H 2.770228 3.777189 2.566317 3.076648 2.505483 12 H 3.482561 4.340806 3.772576 2.515821 2.507116 13 H 3.398225 4.225141 4.043140 2.606837 3.782994 14 Cl 4.623186 5.674841 4.743370 4.472124 4.934277 15 O 3.614584 4.461059 3.769078 4.460128 5.148210 16 H 4.252381 5.004689 4.573102 4.821174 5.768492 17 H 2.187583 2.479052 3.070783 2.653105 3.824237 18 H 2.224056 2.574050 2.494232 3.830597 4.354947 11 12 13 14 15 11 H 0.000000 12 H 1.765625 0.000000 13 H 3.063879 2.471132 0.000000 14 Cl 2.927041 2.952171 2.355406 0.000000 15 O 3.770303 4.475956 2.872165 2.906088 0.000000 16 H 4.550027 4.982554 2.972244 3.238059 0.975694 17 H 4.064637 4.262513 2.738048 4.510141 2.842574 18 H 4.111113 4.975332 3.815799 4.806577 2.464860 16 17 18 16 H 0.000000 17 H 2.978852 0.000000 18 H 2.936227 1.769348 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468194 1.217926 0.166963 2 6 0 -0.034672 0.984304 0.025361 3 6 0 0.532187 -0.341406 0.377604 4 6 0 -0.327960 -1.505642 -0.169645 5 6 0 -1.802402 -1.293812 0.208528 6 6 0 -2.318972 0.031120 -0.360036 7 1 0 -3.365615 0.202640 -0.102753 8 1 0 -2.247092 0.023352 -1.451565 9 1 0 -1.912147 -1.303360 1.299037 10 1 0 -2.394919 -2.128349 -0.175484 11 1 0 -0.215005 -1.531880 -1.256986 12 1 0 0.059017 -2.443842 0.229847 13 1 0 0.511482 -0.360423 1.479300 14 17 0 2.264624 -0.507272 -0.086863 15 8 0 0.733503 1.960234 -0.198374 16 1 0 1.065389 2.422397 0.594239 17 1 0 -1.627551 1.334076 1.255440 18 1 0 -1.720120 2.172196 -0.300060 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6481575 1.3701341 0.9543486 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.2776766631 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.468194 1.217926 0.166963 2 C 2 1.9255 1.100 -0.034672 0.984304 0.025361 3 C 3 1.9255 1.100 0.532187 -0.341406 0.377604 4 C 4 1.9255 1.100 -0.327960 -1.505642 -0.169645 5 C 5 1.9255 1.100 -1.802402 -1.293812 0.208528 6 C 6 1.9255 1.100 -2.318972 0.031120 -0.360036 7 H 7 1.4430 1.100 -3.365615 0.202640 -0.102753 8 H 8 1.4430 1.100 -2.247092 0.023352 -1.451565 9 H 9 1.4430 1.100 -1.912147 -1.303360 1.299037 10 H 10 1.4430 1.100 -2.394919 -2.128349 -0.175484 11 H 11 1.4430 1.100 -0.215005 -1.531880 -1.256986 12 H 12 1.4430 1.100 0.059017 -2.443842 0.229847 13 H 13 1.4430 1.100 0.511482 -0.360423 1.479300 14 Cl 14 1.9735 1.100 2.264624 -0.507272 -0.086863 15 O 15 1.7500 1.100 0.733503 1.960234 -0.198374 16 H 16 1.4430 1.100 1.065389 2.422397 0.594239 17 H 17 1.4430 1.100 -1.627551 1.334076 1.255440 18 H 18 1.4430 1.100 -1.720120 2.172196 -0.300060 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.01D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556923/Gau-21776.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 0.000785 -0.001105 -0.002552 Ang= 0.33 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5630700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1341. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 869 335. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 1341. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1081 728. Error on total polarization charges = 0.00704 SCF Done: E(RB3LYP) = -769.852360709 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0056 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 0.000147434 0.018049270 -0.008989211 2 6 0.032227029 -0.019466487 -0.014972904 3 6 0.006430684 0.013826807 0.004952191 4 6 0.000701983 -0.000773440 -0.002712146 5 6 -0.001565133 -0.000366815 0.000598689 6 6 0.001774939 -0.002032802 0.000305443 7 1 0.000016233 -0.001175417 -0.000704695 8 1 -0.000260779 0.001335805 -0.001045014 9 1 0.000961984 -0.000344025 -0.000483213 10 1 0.000013711 0.001573215 0.000231177 11 1 0.000212122 0.001127811 0.000652699 12 1 0.000484074 -0.001190673 0.000774689 13 1 -0.000379286 -0.000089578 -0.001320854 14 17 0.000158973 -0.001102469 0.000342199 15 8 -0.032204053 -0.003655922 0.014204452 16 1 -0.007675869 -0.003577817 0.008230285 17 1 -0.000099152 -0.000585518 0.000999285 18 1 -0.000944894 -0.001551948 -0.001063072 ------------------------------------------------------------------- Cartesian Forces: Max 0.032227029 RMS 0.008319425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046116701 RMS 0.005383386 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.57D-03 DEPred=-1.33D-02 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 8.4853D-01 1.0574D+00 Trust test= 6.44D-01 RLast= 3.52D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00321 0.00488 0.00533 0.00629 Eigenvalues --- 0.02143 0.02497 0.03917 0.04160 0.04349 Eigenvalues --- 0.04824 0.05004 0.05548 0.05829 0.06080 Eigenvalues --- 0.06827 0.07842 0.07955 0.07963 0.08473 Eigenvalues --- 0.09349 0.09688 0.11216 0.12050 0.13717 Eigenvalues --- 0.14768 0.17065 0.18559 0.22635 0.24456 Eigenvalues --- 0.26039 0.27378 0.28044 0.28059 0.28544 Eigenvalues --- 0.28892 0.29419 0.31889 0.31905 0.31948 Eigenvalues --- 0.31984 0.32006 0.32047 0.32086 0.32112 Eigenvalues --- 0.32705 0.39608 0.54363 RFO step: Lambda=-1.53585279D-02 EMin= 2.84802966D-03 Quartic linear search produced a step of -0.20811. Iteration 1 RMS(Cart)= 0.06368207 RMS(Int)= 0.01433766 Iteration 2 RMS(Cart)= 0.01598625 RMS(Int)= 0.00325477 Iteration 3 RMS(Cart)= 0.00041300 RMS(Int)= 0.00323053 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00323053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75772 0.01066 0.01364 0.00598 0.02123 2.77895 R2 2.93368 0.00015 -0.00342 0.00718 0.00360 2.93728 R3 2.09041 0.00018 0.00056 -0.00031 0.00026 2.09066 R4 2.06336 0.00107 0.00355 -0.00349 0.00005 2.06341 R5 2.80477 0.00829 0.00911 0.00727 0.01816 2.82293 R6 2.38479 0.04612 0.04868 0.01807 0.06674 2.45154 R7 2.92437 0.00084 -0.00234 0.00498 0.00274 2.92710 R8 2.08258 0.00014 0.00125 -0.00154 -0.00029 2.08229 R9 3.40391 0.00023 0.00047 -0.00031 0.00016 3.40407 R10 2.90420 0.00006 -0.00030 -0.00212 -0.00394 2.90026 R11 2.06643 0.00106 0.00338 -0.00323 0.00016 2.06659 R12 2.06107 0.00088 0.00386 -0.00440 -0.00054 2.06053 R13 2.89415 -0.00020 0.00030 -0.00300 -0.00441 2.88975 R14 2.07125 0.00082 0.00315 -0.00343 -0.00027 2.07098 R15 2.06577 0.00104 0.00355 -0.00353 0.00002 2.06579 R16 2.06238 0.00079 0.00380 -0.00450 -0.00070 2.06168 R17 2.06721 0.00110 0.00330 -0.00302 0.00029 2.06750 R18 1.84379 0.00573 0.01277 -0.01002 0.00275 1.84655 A1 1.96385 0.00257 -0.00697 0.04645 0.04127 2.00512 A2 1.82740 -0.00221 0.00293 -0.04113 -0.03808 1.78933 A3 1.90187 -0.00017 0.00120 0.00953 0.00859 1.91045 A4 1.91277 -0.00036 0.00465 -0.01864 -0.01403 1.89875 A5 1.97849 0.00006 -0.00370 0.01360 0.00841 1.98689 A6 1.87116 -0.00020 0.00271 -0.01728 -0.01427 1.85689 A7 2.08879 -0.00499 0.00224 0.00848 -0.00187 2.08692 A8 2.08443 0.00290 -0.00287 0.02681 0.00327 2.08771 A9 2.09479 0.00321 -0.00029 0.02295 0.00204 2.09682 A10 1.95603 0.00216 -0.00602 0.04046 0.03669 1.99272 A11 1.81882 -0.00151 0.00409 -0.04065 -0.03645 1.78237 A12 1.96967 -0.00059 -0.00201 0.01349 0.00920 1.97887 A13 1.90720 -0.00098 0.00553 -0.02465 -0.01935 1.88784 A14 1.95425 0.00049 -0.00132 0.01070 0.00787 1.96212 A15 1.84861 0.00011 0.00075 -0.00820 -0.00706 1.84155 A16 1.92042 0.00082 0.00175 0.00833 0.00899 1.92941 A17 1.88838 -0.00011 0.00306 -0.00567 -0.00266 1.88572 A18 1.89697 -0.00093 0.00272 -0.02030 -0.01693 1.88003 A19 1.92527 0.00015 -0.00319 0.00429 0.00199 1.92725 A20 1.94855 -0.00011 -0.00327 0.01078 0.00733 1.95588 A21 1.88276 0.00014 -0.00095 0.00159 0.00045 1.88321 A22 1.92996 0.00178 0.00022 -0.00333 -0.00426 1.92569 A23 1.91738 -0.00068 0.00057 0.00729 0.00788 1.92526 A24 1.90535 -0.00061 0.00072 -0.01145 -0.01016 1.89520 A25 1.92104 -0.00043 -0.00050 0.01130 0.01081 1.93185 A26 1.92539 -0.00052 -0.00122 -0.00514 -0.00582 1.91956 A27 1.86355 0.00039 0.00021 0.00137 0.00146 1.86501 A28 1.92889 0.00056 0.00086 0.01443 0.01385 1.94274 A29 1.90223 -0.00047 0.00150 -0.01365 -0.01143 1.89080 A30 1.88404 0.00007 0.00338 -0.00632 -0.00285 1.88119 A31 1.95187 -0.00010 -0.00325 0.00997 0.00670 1.95856 A32 1.91997 -0.00008 -0.00178 -0.00396 -0.00483 1.91515 A33 1.87482 -0.00000 -0.00056 -0.00158 -0.00236 1.87246 A34 2.01456 0.01813 -0.02873 0.13229 0.10356 2.11812 D1 -0.75840 0.00445 -0.00507 0.16194 0.15667 -0.60172 D2 2.56943 -0.00267 0.00020 -0.19417 -0.19335 2.37608 D3 1.31776 0.00402 -0.00143 0.13860 0.13691 1.45467 D4 -1.63760 -0.00311 0.00384 -0.21751 -0.21311 -1.85071 D5 -2.96819 0.00261 0.00374 0.10258 0.10575 -2.86243 D6 0.35964 -0.00452 0.00901 -0.25352 -0.24427 0.11537 D7 0.85451 -0.00117 0.00415 -0.07892 -0.07386 0.78065 D8 3.00616 -0.00125 0.00165 -0.06614 -0.06412 2.94204 D9 -1.24589 -0.00146 0.00369 -0.07871 -0.07441 -1.32030 D10 -1.17103 0.00024 0.00187 -0.04401 -0.04185 -1.21289 D11 0.98062 0.00017 -0.00063 -0.03122 -0.03212 0.94850 D12 3.01175 -0.00004 0.00141 -0.04380 -0.04241 2.96934 D13 3.02257 0.00071 -0.00237 -0.01789 -0.01946 3.00311 D14 -1.10896 0.00064 -0.00486 -0.00511 -0.00973 -1.11869 D15 0.92217 0.00043 -0.00283 -0.01769 -0.02002 0.90215 D16 0.77127 -0.00442 0.00339 -0.14679 -0.14312 0.62815 D17 -1.28896 -0.00344 -0.00251 -0.11363 -0.11591 -1.40486 D18 2.99687 -0.00242 -0.00480 -0.08677 -0.09095 2.90593 D19 -2.55768 0.00271 -0.00222 0.21186 0.20889 -2.34878 D20 1.66528 0.00369 -0.00812 0.24502 0.23610 1.90138 D21 -0.33207 0.00471 -0.01041 0.27188 0.26106 -0.07101 D22 1.53078 0.00576 -0.01242 0.33058 0.31857 1.84934 D23 -1.42393 -0.00051 -0.00744 -0.02520 -0.03305 -1.45698 D24 -0.87235 0.00052 -0.00143 0.04828 0.04581 -0.82654 D25 1.23217 0.00113 -0.00236 0.05499 0.05198 1.28415 D26 -3.01093 0.00073 -0.00027 0.04281 0.04210 -2.96882 D27 1.13457 -0.00069 0.00338 0.00679 0.00982 1.14439 D28 -3.04409 -0.00008 0.00245 0.01349 0.01599 -3.02811 D29 -1.00401 -0.00048 0.00454 0.00132 0.00611 -0.99790 D30 -3.10616 -0.00088 0.00704 -0.01248 -0.00637 -3.11253 D31 -1.00164 -0.00027 0.00611 -0.00578 -0.00020 -1.00184 D32 1.03844 -0.00067 0.00819 -0.01795 -0.01007 1.02837 D33 1.03043 0.00015 0.00498 -0.00007 0.00422 1.03465 D34 -1.09341 -0.00004 0.00508 -0.01690 -0.01183 -1.10524 D35 -3.13141 0.00024 0.00407 -0.01608 -0.01216 3.13962 D36 -1.05172 -0.00033 0.00211 -0.00099 0.00056 -1.05116 D37 3.10762 -0.00052 0.00221 -0.01781 -0.01549 3.09214 D38 1.06962 -0.00024 0.00120 -0.01699 -0.01582 1.05381 D39 3.13827 -0.00053 0.00742 -0.01293 -0.00621 3.13206 D40 1.01443 -0.00072 0.00752 -0.02975 -0.02226 0.99217 D41 -1.02357 -0.00044 0.00651 -0.02893 -0.02258 -1.04615 D42 -1.01843 0.00023 -0.00663 0.01483 0.00892 -1.00950 D43 -3.14102 0.00050 -0.00691 0.01532 0.00910 -3.13192 D44 1.06033 0.00062 -0.00304 0.01353 0.01098 1.07131 D45 1.10326 0.00026 -0.00610 0.02930 0.02326 1.12652 D46 -1.01934 0.00054 -0.00638 0.02979 0.02344 -0.99590 D47 -3.10117 0.00066 -0.00251 0.02800 0.02532 -3.07585 D48 -3.12790 0.00016 -0.00687 0.03475 0.02809 -3.09981 D49 1.03269 0.00044 -0.00716 0.03524 0.02827 1.06096 D50 -1.04914 0.00056 -0.00328 0.03344 0.03015 -1.01900 Item Value Threshold Converged? Maximum Force 0.046117 0.000450 NO RMS Force 0.005383 0.000300 NO Maximum Displacement 0.407319 0.001800 NO RMS Displacement 0.071034 0.001200 NO Predicted change in Energy=-1.195927D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008256 -0.009741 0.029901 2 6 0 0.037504 -0.198068 1.488056 3 6 0 1.321819 -0.016947 2.229176 4 6 0 2.223353 1.111513 1.669642 5 6 0 2.343331 0.998461 0.143769 6 6 0 0.962506 1.093811 -0.506342 7 1 0 1.011189 1.007160 -1.592798 8 1 0 0.512771 2.064566 -0.277499 9 1 0 2.836298 0.058880 -0.130452 10 1 0 2.982606 1.808757 -0.216464 11 1 0 1.777231 2.070573 1.947344 12 1 0 3.192742 1.037345 2.163331 13 1 0 1.827992 -0.979858 2.053743 14 17 0 1.107291 0.096416 4.014118 15 8 0 -1.075967 -0.337984 2.138892 16 1 0 -1.355835 -1.207136 2.486843 17 1 0 0.352422 -0.991790 -0.345726 18 1 0 -1.026047 0.101808 -0.301824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470558 0.000000 3 C 2.561701 1.493830 0.000000 4 C 2.975335 2.554587 1.548956 0.000000 5 C 2.545980 2.925001 2.534454 1.534751 0.000000 6 C 1.554341 2.549943 2.974214 2.514946 1.529188 7 H 2.161739 3.448522 3.968976 3.481917 2.188686 8 H 2.156798 2.909051 3.357182 2.761478 2.159860 9 H 2.833416 3.243276 2.804860 2.173494 1.095914 10 H 3.494909 3.950489 3.474559 2.149420 1.093170 11 H 3.336700 2.895570 2.155126 1.093590 2.173194 12 H 3.973521 3.455107 2.148538 1.090387 2.191264 13 H 2.889378 2.033973 1.101901 2.162794 2.797735 14 Cl 4.134385 2.759013 1.801359 2.787936 4.161860 15 O 2.393977 1.297297 2.420866 3.634109 4.178301 16 H 3.054679 1.989268 2.941560 4.342181 4.902905 17 H 1.106330 2.022851 2.918933 3.462077 2.857346 18 H 1.091910 2.103506 3.454351 3.932529 3.515003 6 7 8 9 10 6 C 0.000000 7 H 1.090993 0.000000 8 H 1.094073 1.759699 0.000000 9 H 2.173356 2.523632 3.072976 0.000000 10 H 2.162402 2.534431 2.483797 1.758088 0.000000 11 H 2.763768 3.774953 2.559066 3.079897 2.490690 12 H 3.479123 4.343799 3.767636 2.519104 2.510509 13 H 3.406348 4.232337 4.053765 2.620375 3.776685 14 Cl 4.631450 5.681215 4.758681 4.490917 4.934242 15 O 3.633548 4.482315 3.759691 4.540181 5.160253 16 H 4.430375 5.210507 4.673040 5.101667 5.935111 17 H 2.178930 2.446419 3.061320 2.705530 3.844170 18 H 2.231645 2.576161 2.494187 3.866384 4.357781 11 12 13 14 15 11 H 0.000000 12 H 1.765753 0.000000 13 H 3.052708 2.437962 0.000000 14 Cl 2.935587 2.942765 2.349648 0.000000 15 O 3.738793 4.484863 2.975270 2.910634 0.000000 16 H 4.566239 5.082510 3.221178 3.177861 0.977150 17 H 4.082440 4.298857 2.816896 4.556562 2.939572 18 H 4.097946 4.974977 3.855417 4.814407 2.480525 16 17 18 16 H 0.000000 17 H 3.314809 0.000000 18 H 3.098187 1.760131 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469603 1.232794 0.190500 2 6 0 -0.016513 1.010053 0.152331 3 6 0 0.525143 -0.362971 0.382425 4 6 0 -0.353668 -1.497481 -0.200533 5 6 0 -1.825710 -1.288136 0.179901 6 6 0 -2.326330 0.055076 -0.352617 7 1 0 -3.369147 0.239918 -0.090645 8 1 0 -2.258247 0.068055 -1.444492 9 1 0 -1.949147 -1.343740 1.267420 10 1 0 -2.415496 -2.102960 -0.248158 11 1 0 -0.236056 -1.492395 -1.287768 12 1 0 0.035530 -2.444593 0.174231 13 1 0 0.501140 -0.440032 1.481366 14 17 0 2.259188 -0.533250 -0.074726 15 8 0 0.766998 1.959039 -0.258176 16 1 0 1.317872 2.469715 0.366780 17 1 0 -1.666392 1.346968 1.273185 18 1 0 -1.702163 2.195995 -0.268222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6139022 1.3586952 0.9462451 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.7873928086 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.469603 1.232794 0.190500 2 C 2 1.9255 1.100 -0.016513 1.010053 0.152331 3 C 3 1.9255 1.100 0.525143 -0.362971 0.382425 4 C 4 1.9255 1.100 -0.353668 -1.497481 -0.200533 5 C 5 1.9255 1.100 -1.825710 -1.288136 0.179901 6 C 6 1.9255 1.100 -2.326330 0.055076 -0.352617 7 H 7 1.4430 1.100 -3.369147 0.239918 -0.090645 8 H 8 1.4430 1.100 -2.258247 0.068055 -1.444492 9 H 9 1.4430 1.100 -1.949147 -1.343740 1.267420 10 H 10 1.4430 1.100 -2.415496 -2.102960 -0.248158 11 H 11 1.4430 1.100 -0.236056 -1.492395 -1.287768 12 H 12 1.4430 1.100 0.035530 -2.444593 0.174231 13 H 13 1.4430 1.100 0.501140 -0.440032 1.481366 14 Cl 14 1.9735 1.100 2.259188 -0.533250 -0.074726 15 O 15 1.7500 1.100 0.766998 1.959039 -0.258176 16 H 16 1.4430 1.100 1.317872 2.469715 0.366780 17 H 17 1.4430 1.100 -1.666392 1.346968 1.273185 18 H 18 1.4430 1.100 -1.702163 2.195995 -0.268222 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556923/Gau-21776.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999976 -0.002598 -0.000013 0.006414 Ang= -0.79 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5746368. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 404. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1118 705. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 404. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-15 for 1066 574. Error on total polarization charges = 0.00699 SCF Done: E(RB3LYP) = -769.858717791 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0058 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 -0.000386096 -0.002616555 -0.000284841 2 6 -0.002559031 0.023779141 0.008759444 3 6 0.001376284 -0.013665340 0.001025751 4 6 -0.003355926 0.000594405 -0.002735727 5 6 -0.001365132 0.000012632 0.001304786 6 6 0.000054900 -0.000808761 0.003620808 7 1 0.000342203 -0.001525020 -0.000817362 8 1 -0.000694552 0.000926786 -0.000561307 9 1 0.000332918 -0.000428782 -0.000246267 10 1 0.000351772 0.001284965 -0.000372764 11 1 0.000097397 0.001105162 0.000326331 12 1 0.000763423 -0.001159031 0.000513560 13 1 0.004133924 -0.000098108 0.000671739 14 17 -0.000600047 -0.000061712 -0.001662119 15 8 -0.001326474 -0.006670249 -0.016998880 16 1 0.002994337 0.000822919 0.009172884 17 1 0.000539516 -0.001166644 -0.002318626 18 1 -0.000699417 -0.000325811 0.000602591 ------------------------------------------------------------------- Cartesian Forces: Max 0.023779141 RMS 0.005000273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009619160 RMS 0.001761620 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.36D-03 DEPred=-1.20D-02 R= 5.32D-01 TightC=F SS= 1.41D+00 RLast= 7.53D-01 DXNew= 1.4270D+00 2.2598D+00 Trust test= 5.32D-01 RLast= 7.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00341 0.00464 0.00561 0.01211 Eigenvalues --- 0.02059 0.03122 0.03751 0.04131 0.04428 Eigenvalues --- 0.04796 0.04986 0.05561 0.05757 0.06077 Eigenvalues --- 0.06879 0.07877 0.07925 0.08086 0.08734 Eigenvalues --- 0.09519 0.10131 0.11517 0.12207 0.13147 Eigenvalues --- 0.15370 0.17436 0.19060 0.22880 0.24570 Eigenvalues --- 0.26048 0.27514 0.28049 0.28078 0.28527 Eigenvalues --- 0.28882 0.29448 0.31888 0.31905 0.31947 Eigenvalues --- 0.31982 0.32006 0.32043 0.32075 0.32112 Eigenvalues --- 0.32945 0.39313 0.42311 RFO step: Lambda=-8.21337642D-03 EMin= 2.42838576D-03 Quartic linear search produced a step of -0.15902. Iteration 1 RMS(Cart)= 0.03403945 RMS(Int)= 0.04608878 Iteration 2 RMS(Cart)= 0.02708863 RMS(Int)= 0.01816288 Iteration 3 RMS(Cart)= 0.01738878 RMS(Int)= 0.00116878 Iteration 4 RMS(Cart)= 0.00111695 RMS(Int)= 0.00045740 Iteration 5 RMS(Cart)= 0.00000395 RMS(Int)= 0.00045740 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77895 -0.00056 -0.00338 0.00430 0.00070 2.77965 R2 2.93728 -0.00222 -0.00057 -0.00003 -0.00055 2.93673 R3 2.09066 0.00197 -0.00004 0.00294 0.00290 2.09356 R4 2.06341 0.00046 -0.00001 -0.00120 -0.00120 2.06221 R5 2.82293 0.00028 -0.00289 0.00478 0.00166 2.82460 R6 2.45154 -0.00471 -0.01061 0.03507 0.02446 2.47600 R7 2.92710 -0.00017 -0.00044 0.00281 0.00232 2.92943 R8 2.08229 0.00189 0.00005 0.00198 0.00203 2.08432 R9 3.40407 -0.00158 -0.00003 -0.00362 -0.00365 3.40042 R10 2.90026 -0.00106 0.00063 -0.00175 -0.00089 2.89937 R11 2.06659 0.00099 -0.00002 0.00015 0.00013 2.06671 R12 2.06053 0.00100 0.00009 -0.00089 -0.00081 2.05973 R13 2.88975 -0.00089 0.00070 -0.00232 -0.00141 2.88833 R14 2.07098 0.00059 0.00004 -0.00072 -0.00067 2.07030 R15 2.06579 0.00127 -0.00000 0.00049 0.00048 2.06627 R16 2.06168 0.00094 0.00011 -0.00100 -0.00089 2.06079 R17 2.06750 0.00100 -0.00005 0.00033 0.00029 2.06778 R18 1.84655 0.00166 -0.00044 -0.00055 -0.00099 1.84556 A1 2.00512 -0.00201 -0.00656 0.00837 0.00135 2.00647 A2 1.78933 0.00163 0.00605 -0.01719 -0.01115 1.77817 A3 1.91045 0.00023 -0.00137 0.00265 0.00161 1.91206 A4 1.89875 -0.00019 0.00223 -0.00607 -0.00379 1.89495 A5 1.98689 0.00091 -0.00134 0.01516 0.01404 2.00093 A6 1.85689 -0.00041 0.00227 -0.00802 -0.00580 1.85109 A7 2.08692 0.00242 0.00030 -0.00523 -0.00326 2.08365 A8 2.08771 -0.00424 -0.00052 -0.00722 -0.00486 2.08284 A9 2.09682 0.00241 -0.00032 0.01142 0.01405 2.11087 A10 1.99272 -0.00343 -0.00583 -0.00284 -0.00911 1.98360 A11 1.78237 0.00382 0.00580 0.00222 0.00798 1.79035 A12 1.97887 -0.00002 -0.00146 0.00103 -0.00006 1.97881 A13 1.88784 -0.00114 0.00308 -0.01454 -0.01149 1.87635 A14 1.96212 0.00150 -0.00125 0.01137 0.01049 1.97261 A15 1.84155 -0.00035 0.00112 0.00069 0.00177 1.84332 A16 1.92941 0.00080 -0.00143 0.00362 0.00208 1.93150 A17 1.88572 0.00038 0.00042 0.00377 0.00419 1.88991 A18 1.88003 -0.00113 0.00269 -0.01973 -0.01704 1.86299 A19 1.92725 -0.00043 -0.00032 0.00920 0.00882 1.93608 A20 1.95588 0.00012 -0.00117 0.00105 -0.00011 1.95577 A21 1.88321 0.00024 -0.00007 0.00153 0.00146 1.88466 A22 1.92569 -0.00001 0.00068 0.00788 0.00865 1.93434 A23 1.92526 -0.00017 -0.00125 -0.00305 -0.00430 1.92097 A24 1.89520 0.00024 0.00162 -0.00298 -0.00143 1.89377 A25 1.93185 0.00016 -0.00172 -0.00088 -0.00260 1.92925 A26 1.91956 -0.00032 0.00093 -0.00159 -0.00069 1.91887 A27 1.86501 0.00010 -0.00023 0.00028 0.00004 1.86506 A28 1.94274 0.00080 -0.00220 0.00909 0.00697 1.94971 A29 1.89080 -0.00066 0.00182 -0.01306 -0.01130 1.87950 A30 1.88119 -0.00022 0.00045 0.00038 0.00080 1.88198 A31 1.95856 -0.00014 -0.00106 -0.00025 -0.00125 1.95732 A32 1.91515 -0.00010 0.00077 0.00347 0.00410 1.91925 A33 1.87246 0.00029 0.00037 -0.00007 0.00032 1.87278 A34 2.11812 0.00236 -0.01647 0.07452 0.05805 2.17617 D1 -0.60172 -0.00271 -0.02491 0.00565 -0.01919 -0.62091 D2 2.37608 0.00163 0.03075 -0.00045 0.03000 2.40608 D3 1.45467 -0.00289 -0.02177 -0.00857 -0.03021 1.42446 D4 -1.85071 0.00145 0.03389 -0.01467 0.01899 -1.83172 D5 -2.86243 -0.00249 -0.01682 -0.02478 -0.04139 -2.90383 D6 0.11537 0.00185 0.03884 -0.03087 0.00780 0.12317 D7 0.78065 0.00018 0.01174 -0.02722 -0.01563 0.76502 D8 2.94204 0.00008 0.01020 -0.03056 -0.02044 2.92160 D9 -1.32030 -0.00004 0.01183 -0.03719 -0.02544 -1.34575 D10 -1.21289 -0.00056 0.00666 -0.00664 -0.00004 -1.21293 D11 0.94850 -0.00066 0.00511 -0.00998 -0.00485 0.94365 D12 2.96934 -0.00078 0.00674 -0.01661 -0.00986 2.95949 D13 3.00311 -0.00048 0.00309 -0.00186 0.00111 3.00422 D14 -1.11869 -0.00058 0.00155 -0.00520 -0.00370 -1.12239 D15 0.90215 -0.00070 0.00318 -0.01183 -0.00871 0.89345 D16 0.62815 0.00290 0.02276 0.01289 0.03561 0.66377 D17 -1.40486 0.00352 0.01843 0.03016 0.04866 -1.35621 D18 2.90593 0.00179 0.01446 0.02768 0.04211 2.94803 D19 -2.34878 -0.00083 -0.03322 0.02080 -0.01256 -2.36134 D20 1.90138 -0.00021 -0.03754 0.03808 0.00049 1.90187 D21 -0.07101 -0.00194 -0.04151 0.03559 -0.00607 -0.07708 D22 1.84934 0.00526 -0.05066 0.55634 0.50562 2.35496 D23 -1.45698 0.00962 0.00526 0.54861 0.55392 -0.90306 D24 -0.82654 -0.00117 -0.00728 -0.01190 -0.01911 -0.84565 D25 1.28415 -0.00097 -0.00827 0.00396 -0.00428 1.27987 D26 -2.96882 -0.00108 -0.00670 -0.00259 -0.00928 -2.97811 D27 1.14439 0.00093 -0.00156 -0.01983 -0.02136 1.12303 D28 -3.02811 0.00113 -0.00254 -0.00397 -0.00652 -3.03463 D29 -0.99790 0.00102 -0.00097 -0.01053 -0.01153 -1.00942 D30 -3.11253 0.00065 0.00101 -0.02155 -0.02045 -3.13298 D31 -1.00184 0.00085 0.00003 -0.00570 -0.00561 -1.00745 D32 1.02837 0.00074 0.00160 -0.01225 -0.01062 1.01776 D33 1.03465 0.00066 -0.00067 -0.01084 -0.01147 1.02318 D34 -1.10524 0.00057 0.00188 -0.01299 -0.01110 -1.11634 D35 3.13962 0.00042 0.00193 -0.00987 -0.00792 3.13170 D36 -1.05116 -0.00005 -0.00009 -0.02375 -0.02380 -1.07496 D37 3.09214 -0.00014 0.00246 -0.02590 -0.02344 3.06870 D38 1.05381 -0.00029 0.00251 -0.02277 -0.02026 1.03355 D39 3.13206 -0.00014 0.00099 -0.03271 -0.03170 3.10036 D40 0.99217 -0.00023 0.00354 -0.03486 -0.03134 0.96084 D41 -1.04615 -0.00038 0.00359 -0.03174 -0.02815 -1.07431 D42 -1.00950 0.00013 -0.00142 0.03179 0.03031 -0.97920 D43 -3.13192 0.00050 -0.00145 0.04230 0.04078 -3.09114 D44 1.07131 0.00030 -0.00175 0.04022 0.03844 1.10975 D45 1.12652 0.00002 -0.00370 0.03270 0.02899 1.15551 D46 -0.99590 0.00039 -0.00373 0.04321 0.03947 -0.95643 D47 -3.07585 0.00018 -0.00403 0.04114 0.03712 -3.03873 D48 -3.09981 0.00004 -0.00447 0.03152 0.02703 -3.07278 D49 1.06096 0.00041 -0.00449 0.04203 0.03751 1.09847 D50 -1.01900 0.00020 -0.00479 0.03996 0.03516 -0.98383 Item Value Threshold Converged? Maximum Force 0.009619 0.000450 NO RMS Force 0.001762 0.000300 NO Maximum Displacement 0.536197 0.001800 NO RMS Displacement 0.073371 0.001200 NO Predicted change in Energy=-7.023277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012790 -0.007411 -0.004164 2 6 0 0.021616 -0.199234 1.454175 3 6 0 1.303843 -0.044278 2.206534 4 6 0 2.200838 1.103749 1.676902 5 6 0 2.342545 1.020453 0.151454 6 6 0 0.974700 1.095809 -0.526376 7 1 0 1.045981 0.987829 -1.609195 8 1 0 0.511373 2.066622 -0.325931 9 1 0 2.859591 0.095905 -0.128049 10 1 0 2.971412 1.849475 -0.184444 11 1 0 1.752602 2.055365 1.976231 12 1 0 3.161684 1.010417 2.182941 13 1 0 1.822379 -0.994679 1.995803 14 17 0 1.083103 0.001546 3.991782 15 8 0 -1.113058 -0.374257 2.085533 16 1 0 -1.269003 -1.052623 2.770587 17 1 0 0.373828 -0.990413 -0.365717 18 1 0 -1.016763 0.083493 -0.354355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470927 0.000000 3 C 2.560344 1.494711 0.000000 4 C 2.974594 2.548800 1.550185 0.000000 5 C 2.551172 2.927701 2.536909 1.534279 0.000000 6 C 1.554050 2.551096 2.979418 2.521490 1.528441 7 H 2.152699 3.441319 3.961253 3.485049 2.186784 8 H 2.157251 2.922797 3.390764 2.791550 2.162303 9 H 2.851367 3.262613 2.808964 2.169689 1.095558 10 H 3.497710 3.947605 3.476185 2.148139 1.093426 11 H 3.347231 2.889995 2.159380 1.093657 2.179194 12 H 3.966729 3.443020 2.136472 1.089960 2.190441 13 H 2.872137 2.041774 1.102973 2.155998 2.780819 14 Cl 4.136814 2.757991 1.799427 2.796936 4.168032 15 O 2.401862 1.310241 2.442323 3.651491 4.198460 16 H 3.230279 2.031479 2.820364 4.229170 4.919429 17 H 1.107863 2.015447 2.894231 3.449024 2.861274 18 H 1.091273 2.104506 3.458278 3.939528 3.524015 6 7 8 9 10 6 C 0.000000 7 H 1.090521 0.000000 8 H 1.094224 1.759649 0.000000 9 H 2.170549 2.505694 3.071971 0.000000 10 H 2.161432 2.545513 2.473654 1.758037 0.000000 11 H 2.790864 3.807128 2.615478 3.081055 2.489258 12 H 3.482900 4.342465 3.799230 2.503651 2.518875 13 H 3.383797 4.186781 4.059648 2.603061 3.763371 14 Cl 4.650045 5.687273 4.820172 4.487518 4.941803 15 O 3.652656 4.490851 3.796291 4.571973 5.175005 16 H 4.529893 5.357712 4.742135 5.173634 5.927521 17 H 2.176966 2.431351 3.060385 2.723157 3.852955 18 H 2.240603 2.578247 2.503758 3.882974 4.364986 11 12 13 14 15 11 H 0.000000 12 H 1.766397 0.000000 13 H 3.050905 2.418506 0.000000 14 Cl 2.954462 2.934319 2.350091 0.000000 15 O 3.758593 4.494467 3.001627 2.932258 0.000000 16 H 4.406891 4.922647 3.187521 2.852191 0.976626 17 H 4.081972 4.274473 2.770396 4.524915 2.932423 18 H 4.121807 4.975588 3.840107 4.827531 2.484322 16 17 18 16 H 0.000000 17 H 3.541069 0.000000 18 H 3.334613 1.757028 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465220 1.239987 0.207203 2 6 0 -0.014459 1.007475 0.137513 3 6 0 0.519794 -0.368794 0.371220 4 6 0 -0.367430 -1.490267 -0.227284 5 6 0 -1.837157 -1.283513 0.161515 6 6 0 -2.342731 0.073773 -0.326644 7 1 0 -3.371065 0.264698 -0.017914 8 1 0 -2.319127 0.110055 -1.420012 9 1 0 -1.954337 -1.369431 1.247394 10 1 0 -2.430625 -2.085487 -0.285937 11 1 0 -0.245774 -1.480767 -1.314113 12 1 0 0.025965 -2.435294 0.147117 13 1 0 0.474812 -0.460663 1.469439 14 17 0 2.258523 -0.542248 -0.058515 15 8 0 0.773215 1.978390 -0.254436 16 1 0 1.611110 2.225018 0.182491 17 1 0 -1.629026 1.333736 1.298871 18 1 0 -1.699330 2.217271 -0.218221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6171993 1.3512185 0.9414165 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.2254727839 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.465220 1.239987 0.207203 2 C 2 1.9255 1.100 -0.014459 1.007475 0.137513 3 C 3 1.9255 1.100 0.519794 -0.368794 0.371220 4 C 4 1.9255 1.100 -0.367430 -1.490267 -0.227284 5 C 5 1.9255 1.100 -1.837157 -1.283513 0.161515 6 C 6 1.9255 1.100 -2.342731 0.073773 -0.326644 7 H 7 1.4430 1.100 -3.371065 0.264698 -0.017914 8 H 8 1.4430 1.100 -2.319127 0.110055 -1.420012 9 H 9 1.4430 1.100 -1.954337 -1.369431 1.247394 10 H 10 1.4430 1.100 -2.430625 -2.085487 -0.285937 11 H 11 1.4430 1.100 -0.245774 -1.480767 -1.314113 12 H 12 1.4430 1.100 0.025965 -2.435294 0.147117 13 H 13 1.4430 1.100 0.474812 -0.460663 1.469439 14 Cl 14 1.9735 1.100 2.258523 -0.542248 -0.058515 15 O 15 1.7500 1.100 0.773215 1.978390 -0.254436 16 H 16 1.4430 1.100 1.611110 2.225018 0.182491 17 H 17 1.4430 1.100 -1.629026 1.333736 1.298871 18 H 18 1.4430 1.100 -1.699330 2.217271 -0.218221 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.33D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556923/Gau-21776.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999988 -0.002714 -0.001006 0.004029 Ang= -0.57 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5688387. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1353. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1143 350. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1353. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1370 1259. Error on total polarization charges = 0.00693 SCF Done: E(RB3LYP) = -769.871993519 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0059 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 -0.001974249 -0.001534654 0.001633945 2 6 -0.018886822 0.014236989 0.031404457 3 6 0.003745703 -0.019188846 -0.002921848 4 6 -0.004860579 0.000460805 -0.000280427 5 6 -0.000723288 -0.000512676 0.001463639 6 6 -0.003398367 -0.000550837 0.003408211 7 1 0.001010242 -0.000664667 -0.001182042 8 1 -0.000402063 0.000917526 -0.000405017 9 1 0.000487638 -0.000699161 -0.000248504 10 1 0.000191743 0.000990761 -0.000419099 11 1 0.000037149 0.001154946 -0.000195352 12 1 0.001515942 -0.000105844 0.000150168 13 1 0.003424625 0.001180871 0.002003105 14 17 -0.000755160 0.000794844 -0.000916933 15 8 0.006365864 -0.003992871 -0.046166444 16 1 0.015392264 0.006689597 0.014100944 17 1 -0.000273272 -0.000310794 -0.001021594 18 1 -0.000897368 0.001134013 -0.000407210 ------------------------------------------------------------------- Cartesian Forces: Max 0.046166444 RMS 0.009325731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034644585 RMS 0.004783074 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.33D-02 DEPred=-7.02D-03 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-01 DXNew= 2.4000D+00 2.3182D+00 Trust test= 1.89D+00 RLast= 7.73D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.10240 0.00273 0.00371 0.00474 0.00672 Eigenvalues --- 0.02038 0.02197 0.02623 0.03802 0.04184 Eigenvalues --- 0.04721 0.04897 0.04972 0.05486 0.05753 Eigenvalues --- 0.06119 0.06940 0.08000 0.08075 0.08333 Eigenvalues --- 0.08530 0.09433 0.10271 0.11510 0.12248 Eigenvalues --- 0.15231 0.17435 0.19037 0.22043 0.22768 Eigenvalues --- 0.25818 0.26444 0.27504 0.28001 0.28171 Eigenvalues --- 0.28537 0.29180 0.30244 0.31887 0.31905 Eigenvalues --- 0.31952 0.31988 0.32006 0.32053 0.32107 Eigenvalues --- 0.32161 0.33040 0.40377 RFO step: Lambda=-1.16373717D-01 EMin=-1.02397676D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06422736 RMS(Int)= 0.05768977 Iteration 2 RMS(Cart)= 0.06696156 RMS(Int)= 0.02230702 Iteration 3 RMS(Cart)= 0.04392855 RMS(Int)= 0.00377610 Iteration 4 RMS(Cart)= 0.00338130 RMS(Int)= 0.00098327 Iteration 5 RMS(Cart)= 0.00001250 RMS(Int)= 0.00098324 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77965 -0.00247 0.00000 0.01249 0.01288 2.79253 R2 2.93673 -0.00311 0.00000 -0.03225 -0.03270 2.90403 R3 2.09356 0.00051 0.00000 -0.01692 -0.01692 2.07664 R4 2.06221 0.00108 0.00000 0.02671 0.02671 2.08891 R5 2.82460 0.00011 0.00000 0.03612 0.03609 2.86069 R6 2.47600 -0.03464 0.00000 -0.45435 -0.45435 2.02164 R7 2.92943 -0.00055 0.00000 -0.01934 -0.01883 2.91060 R8 2.08432 0.00022 0.00000 -0.01819 -0.01819 2.06612 R9 3.40042 -0.00080 0.00000 0.01317 0.01317 3.41360 R10 2.89937 -0.00060 0.00000 0.00754 0.00685 2.90621 R11 2.06671 0.00092 0.00000 0.01410 0.01410 2.08081 R12 2.05973 0.00142 0.00000 0.02615 0.02615 2.08588 R13 2.88833 0.00032 0.00000 0.02528 0.02555 2.91389 R14 2.07030 0.00089 0.00000 0.01857 0.01857 2.08887 R15 2.06627 0.00099 0.00000 0.01147 0.01147 2.07774 R16 2.06079 0.00130 0.00000 0.02419 0.02419 2.08498 R17 2.06778 0.00092 0.00000 0.01341 0.01341 2.08119 R18 1.84556 0.00277 0.00000 0.05935 0.05935 1.90490 A1 2.00647 -0.00263 0.00000 -0.02707 -0.02669 1.97978 A2 1.77817 0.00091 0.00000 0.01352 0.01383 1.79200 A3 1.91206 0.00174 0.00000 0.04813 0.04563 1.95769 A4 1.89495 0.00109 0.00000 0.03413 0.03364 1.92859 A5 2.00093 -0.00054 0.00000 -0.06626 -0.06522 1.93571 A6 1.85109 -0.00022 0.00000 0.01026 0.01021 1.86130 A7 2.08365 0.00430 0.00000 0.03749 0.03767 2.12132 A8 2.08284 -0.00991 0.00000 -0.12578 -0.12595 1.95689 A9 2.11087 0.00593 0.00000 0.08129 0.07937 2.19024 A10 1.98360 -0.00469 0.00000 -0.04476 -0.04567 1.93794 A11 1.79035 0.00436 0.00000 0.06625 0.06611 1.85646 A12 1.97881 0.00075 0.00000 0.00488 0.00239 1.98120 A13 1.87635 -0.00005 0.00000 0.03154 0.03344 1.90979 A14 1.97261 0.00079 0.00000 -0.03775 -0.03990 1.93271 A15 1.84332 -0.00048 0.00000 -0.00280 -0.00277 1.84055 A16 1.93150 0.00067 0.00000 -0.00135 -0.00036 1.93114 A17 1.88991 0.00082 0.00000 0.02035 0.02011 1.91002 A18 1.86299 -0.00057 0.00000 0.03371 0.03318 1.89618 A19 1.93608 -0.00108 0.00000 -0.03070 -0.03143 1.90465 A20 1.95577 0.00004 0.00000 -0.01587 -0.01594 1.93983 A21 1.88466 0.00016 0.00000 -0.00261 -0.00346 1.88120 A22 1.93434 -0.00028 0.00000 -0.00003 -0.00018 1.93416 A23 1.92097 -0.00001 0.00000 0.00723 0.00683 1.92780 A24 1.89377 0.00028 0.00000 -0.00272 -0.00266 1.89111 A25 1.92925 0.00072 0.00000 0.01980 0.01993 1.94918 A26 1.91887 -0.00074 0.00000 -0.02556 -0.02575 1.89312 A27 1.86506 0.00003 0.00000 0.00073 0.00089 1.86595 A28 1.94971 0.00067 0.00000 -0.00123 -0.00195 1.94775 A29 1.87950 0.00002 0.00000 0.03127 0.03177 1.91128 A30 1.88198 -0.00008 0.00000 0.00671 0.00662 1.88861 A31 1.95732 -0.00042 0.00000 -0.01870 -0.01915 1.93817 A32 1.91925 -0.00038 0.00000 -0.01446 -0.01373 1.90551 A33 1.87278 0.00019 0.00000 -0.00199 -0.00257 1.87021 A34 2.17617 -0.02020 0.00000 -0.60730 -0.60730 1.56887 D1 -0.62091 -0.00298 0.00000 -0.01965 -0.02055 -0.64146 D2 2.40608 0.00055 0.00000 -0.08289 -0.07999 2.32609 D3 1.42446 -0.00235 0.00000 0.01701 0.01547 1.43993 D4 -1.83172 0.00119 0.00000 -0.04623 -0.04398 -1.87570 D5 -2.90383 -0.00153 0.00000 0.05271 0.05234 -2.85149 D6 0.12317 0.00200 0.00000 -0.01054 -0.00711 0.11606 D7 0.76502 -0.00021 0.00000 -0.00266 -0.00241 0.76262 D8 2.92160 -0.00030 0.00000 -0.00538 -0.00575 2.91585 D9 -1.34575 -0.00010 0.00000 0.01160 0.01146 -1.33428 D10 -1.21293 -0.00055 0.00000 -0.02633 -0.02578 -1.23871 D11 0.94365 -0.00064 0.00000 -0.02905 -0.02912 0.91453 D12 2.95949 -0.00044 0.00000 -0.01207 -0.01191 2.94758 D13 3.00422 -0.00070 0.00000 -0.02161 -0.02004 2.98418 D14 -1.12239 -0.00078 0.00000 -0.02433 -0.02338 -1.14577 D15 0.89345 -0.00058 0.00000 -0.00734 -0.00617 0.88728 D16 0.66377 0.00325 0.00000 0.02844 0.02796 0.69173 D17 -1.35621 0.00288 0.00000 -0.02771 -0.02840 -1.38461 D18 2.94803 0.00065 0.00000 -0.06413 -0.06551 2.88252 D19 -2.36134 0.00072 0.00000 0.10671 0.10980 -2.25154 D20 1.90187 0.00035 0.00000 0.05056 0.05343 1.95530 D21 -0.07708 -0.00188 0.00000 0.01414 0.01633 -0.06075 D22 2.35496 0.01251 0.00000 0.43149 0.43066 2.78563 D23 -0.90306 0.01597 0.00000 0.36400 0.36483 -0.53823 D24 -0.84565 -0.00118 0.00000 -0.02227 -0.02097 -0.86662 D25 1.27987 -0.00157 0.00000 -0.04788 -0.04714 1.23273 D26 -2.97811 -0.00126 0.00000 -0.02348 -0.02256 -3.00066 D27 1.12303 0.00160 0.00000 0.05363 0.05435 1.17738 D28 -3.03463 0.00121 0.00000 0.02802 0.02818 -3.00645 D29 -1.00942 0.00152 0.00000 0.05242 0.05276 -0.95667 D30 -3.13298 0.00142 0.00000 0.04889 0.04872 -3.08426 D31 -1.00745 0.00103 0.00000 0.02327 0.02255 -0.98490 D32 1.01776 0.00133 0.00000 0.04768 0.04713 1.06488 D33 1.02318 0.00126 0.00000 0.03695 0.03717 1.06035 D34 -1.11634 0.00056 0.00000 0.00696 0.00710 -1.10924 D35 3.13170 0.00036 0.00000 0.00362 0.00376 3.13546 D36 -1.07496 0.00050 0.00000 0.03250 0.03275 -1.04221 D37 3.06870 -0.00020 0.00000 0.00251 0.00269 3.07138 D38 1.03355 -0.00040 0.00000 -0.00083 -0.00065 1.03290 D39 3.10036 0.00102 0.00000 0.06820 0.06828 -3.11454 D40 0.96084 0.00031 0.00000 0.03821 0.03822 0.99906 D41 -1.07431 0.00012 0.00000 0.03487 0.03488 -1.03943 D42 -0.97920 -0.00007 0.00000 -0.01949 -0.01926 -0.99846 D43 -3.09114 -0.00027 0.00000 -0.04574 -0.04522 -3.13636 D44 1.10975 0.00001 0.00000 -0.02148 -0.02128 1.08847 D45 1.15551 0.00021 0.00000 0.00327 0.00339 1.15890 D46 -0.95643 0.00001 0.00000 -0.02298 -0.02257 -0.97900 D47 -3.03873 0.00029 0.00000 0.00128 0.00137 -3.03735 D48 -3.07278 0.00024 0.00000 0.00049 0.00043 -3.07235 D49 1.09847 0.00003 0.00000 -0.02576 -0.02553 1.07294 D50 -0.98383 0.00032 0.00000 -0.00150 -0.00159 -0.98542 Item Value Threshold Converged? Maximum Force 0.034645 0.000450 NO RMS Force 0.004783 0.000300 NO Maximum Displacement 1.220998 0.001800 NO RMS Displacement 0.155328 0.001200 NO Predicted change in Energy=-9.346634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032677 -0.033452 -0.023810 2 6 0 -0.009726 -0.234188 1.440055 3 6 0 1.272830 -0.116364 2.235539 4 6 0 2.137072 1.050280 1.721424 5 6 0 2.294929 0.975888 0.193455 6 6 0 0.923150 1.069716 -0.504446 7 1 0 1.031539 1.011353 -1.600879 8 1 0 0.466281 2.045096 -0.274643 9 1 0 2.837603 0.056959 -0.094545 10 1 0 2.910582 1.826430 -0.132787 11 1 0 1.659359 2.005688 1.988718 12 1 0 3.118310 1.011333 2.225437 13 1 0 1.810923 -1.057499 2.093683 14 17 0 1.006015 0.021855 4.016768 15 8 0 -0.994402 -0.292085 1.854236 16 1 0 -0.622879 -0.757775 2.667397 17 1 0 0.286525 -1.012869 -0.406511 18 1 0 -1.055974 0.137399 -0.405379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477743 0.000000 3 C 2.610724 1.513811 0.000000 4 C 2.987997 2.517492 1.540223 0.000000 5 C 2.546315 2.886127 2.531365 1.537901 0.000000 6 C 1.536748 2.520220 3.006091 2.535445 1.541962 7 H 2.170557 3.447156 4.006004 3.501630 2.194777 8 H 2.152264 2.891697 3.409317 2.786662 2.169395 9 H 2.872575 3.247622 2.812090 2.185217 1.105383 10 H 3.483362 3.904892 3.473565 2.153793 1.099493 11 H 3.327363 2.846738 2.171043 1.101117 2.165041 12 H 4.009913 3.457275 2.162776 1.103800 2.192752 13 H 2.988530 2.102339 1.093345 2.165106 2.824853 14 Cl 4.172316 2.781499 1.806397 2.757817 4.145986 15 O 2.125762 1.069807 2.305778 3.409650 3.896877 16 H 2.848785 1.468491 2.047345 3.432384 4.199949 17 H 1.098912 2.025812 2.959214 3.494169 2.889429 18 H 1.105406 2.153681 3.530180 3.943626 3.505740 6 7 8 9 10 6 C 0.000000 7 H 1.103321 0.000000 8 H 1.101320 1.773991 0.000000 9 H 2.204275 2.538065 3.099725 0.000000 10 H 2.158850 2.520009 2.458160 1.771387 0.000000 11 H 2.762954 3.777309 2.558865 3.086387 2.469509 12 H 3.503484 4.358360 3.788446 2.524271 2.503748 13 H 3.473250 4.305505 4.128333 2.661660 3.805715 14 Cl 4.641795 5.704184 4.775043 4.500983 4.909448 15 O 3.330900 4.212032 3.482548 4.313218 4.866752 16 H 3.973728 4.907656 4.206894 4.501894 5.196585 17 H 2.179918 2.465570 3.066081 2.783856 3.875851 18 H 2.189968 2.559439 2.444107 3.906793 4.319803 11 12 13 14 15 11 H 0.000000 12 H 1.781379 0.000000 13 H 3.068729 2.450854 0.000000 14 Cl 2.911261 2.941041 2.347581 0.000000 15 O 3.512875 4.330253 2.917712 2.962562 0.000000 16 H 3.647731 4.161918 2.518407 2.254312 1.008031 17 H 4.090657 4.363892 2.928610 4.599318 2.696532 18 H 4.073725 5.010948 3.986501 4.880629 2.300893 16 17 18 16 H 0.000000 17 H 3.215742 0.000000 18 H 3.229684 1.767885 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565759 1.147532 0.202846 2 6 0 -0.094105 1.021327 0.157766 3 6 0 0.596203 -0.298490 0.428293 4 6 0 -0.180558 -1.468517 -0.204137 5 6 0 -1.670145 -1.396449 0.171463 6 6 0 -2.301938 -0.086717 -0.341457 7 1 0 -3.369601 -0.028640 -0.069352 8 1 0 -2.245263 -0.064082 -1.441085 9 1 0 -1.799277 -1.511949 1.263185 10 1 0 -2.188144 -2.242225 -0.303114 11 1 0 -0.082184 -1.423846 -1.299941 12 1 0 0.270533 -2.416600 0.136493 13 1 0 0.614769 -0.419464 1.514766 14 17 0 2.326796 -0.325964 -0.088780 15 8 0 0.373082 1.895643 -0.244469 16 1 0 1.241854 1.630001 0.192333 17 1 0 -1.764329 1.271656 1.276517 18 1 0 -1.920728 2.069282 -0.293436 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8079814 1.3619879 0.9738824 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.4787951212 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.565759 1.147532 0.202846 2 C 2 1.9255 1.100 -0.094105 1.021327 0.157766 3 C 3 1.9255 1.100 0.596203 -0.298490 0.428293 4 C 4 1.9255 1.100 -0.180558 -1.468517 -0.204137 5 C 5 1.9255 1.100 -1.670145 -1.396449 0.171463 6 C 6 1.9255 1.100 -2.301938 -0.086717 -0.341457 7 H 7 1.4430 1.100 -3.369601 -0.028640 -0.069352 8 H 8 1.4430 1.100 -2.245263 -0.064082 -1.441085 9 H 9 1.4430 1.100 -1.799277 -1.511949 1.263185 10 H 10 1.4430 1.100 -2.188144 -2.242225 -0.303114 11 H 11 1.4430 1.100 -0.082184 -1.423846 -1.299941 12 H 12 1.4430 1.100 0.270533 -2.416600 0.136493 13 H 13 1.4430 1.100 0.614769 -0.419464 1.514766 14 Cl 14 1.9735 1.100 2.326796 -0.325964 -0.088780 15 O 15 1.7500 1.100 0.373082 1.895643 -0.244469 16 H 16 1.4430 1.100 1.241854 1.630001 0.192333 17 H 17 1.4430 1.100 -1.764329 1.271656 1.276517 18 H 18 1.4430 1.100 -1.920728 2.069282 -0.293436 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 2.63D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556923/Gau-21776.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998824 0.000981 -0.001980 -0.048442 Ang= 5.56 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5427075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1338. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 920 414. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 1338. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1308 855. Error on total polarization charges = 0.00710 SCF Done: E(RB3LYP) = -769.771155407 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0044 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 0.025169131 0.002587377 -0.029600191 2 6 0.412460745 0.090553652 -0.254326832 3 6 0.022544112 -0.011420270 -0.007391747 4 6 0.003278308 0.005787620 -0.004072378 5 6 0.000542436 0.002194551 -0.004566371 6 6 0.007730849 0.001534406 -0.004366459 7 1 -0.000771174 -0.000043314 0.006247348 8 1 0.001747005 -0.002457006 -0.001312763 9 1 -0.004191580 0.003979842 0.000703277 10 1 -0.000135023 -0.002890814 0.001752698 11 1 0.001254450 -0.003642700 0.000890636 12 1 -0.007447989 -0.001493210 -0.001990931 13 1 0.003517906 -0.000752894 -0.000178170 14 17 -0.009350451 -0.004738403 -0.001556140 15 8 -0.401134791 -0.080045675 0.242975193 16 1 -0.062093118 0.005351517 0.051596807 17 1 0.002282965 -0.001026835 -0.005896532 18 1 0.004596217 -0.003477844 0.011092555 ------------------------------------------------------------------- Cartesian Forces: Max 0.412460745 RMS 0.094160920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.544457462 RMS 0.056326353 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 1.01D-01 DEPred=-9.35D-02 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.01D+00 DXMaxT set to 1.16D+00 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00373 0.00482 0.00681 0.02104 Eigenvalues --- 0.02201 0.02503 0.03949 0.04191 0.04618 Eigenvalues --- 0.04861 0.04998 0.05519 0.05806 0.06060 Eigenvalues --- 0.06900 0.07995 0.08013 0.08157 0.08470 Eigenvalues --- 0.09299 0.09879 0.11157 0.11792 0.12171 Eigenvalues --- 0.14664 0.17315 0.18465 0.22084 0.23868 Eigenvalues --- 0.25995 0.27479 0.27998 0.28126 0.28521 Eigenvalues --- 0.29067 0.29664 0.31877 0.31905 0.31948 Eigenvalues --- 0.31978 0.32005 0.32015 0.32055 0.32111 Eigenvalues --- 0.32901 0.40130 1.14415 RFO step: Lambda=-4.31853929D-02 EMin= 2.65506122D-03 Quartic linear search produced a step of -0.76996. Iteration 1 RMS(Cart)= 0.06561920 RMS(Int)= 0.02832263 Iteration 2 RMS(Cart)= 0.05161914 RMS(Int)= 0.00301659 Iteration 3 RMS(Cart)= 0.00255021 RMS(Int)= 0.00068934 Iteration 4 RMS(Cart)= 0.00001165 RMS(Int)= 0.00068924 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79253 0.02760 -0.00992 0.00031 -0.00946 2.78307 R2 2.90403 0.00402 0.02517 -0.01749 0.00790 2.91193 R3 2.07664 0.00365 0.01302 0.00257 0.01559 2.09223 R4 2.08891 -0.00863 -0.02056 0.00332 -0.01725 2.07167 R5 2.86069 0.00686 -0.02779 0.00598 -0.02160 2.83909 R6 2.02164 0.54446 0.34984 0.06361 0.41344 2.43508 R7 2.91060 0.00152 0.01449 -0.00316 0.01109 2.92169 R8 2.06612 0.00238 0.01401 -0.00005 0.01396 2.08008 R9 3.41360 -0.00051 -0.01014 -0.00454 -0.01468 3.39892 R10 2.90621 -0.00200 -0.00527 -0.00232 -0.00765 2.89856 R11 2.08081 -0.00347 -0.01085 0.00417 -0.00668 2.07413 R12 2.08588 -0.00749 -0.02014 0.00545 -0.01469 2.07119 R13 2.91389 -0.00847 -0.01967 0.00019 -0.01974 2.89414 R14 2.08887 -0.00555 -0.01430 0.00335 -0.01095 2.07792 R15 2.07774 -0.00283 -0.00883 0.00456 -0.00427 2.07347 R16 2.08498 -0.00627 -0.01862 0.00525 -0.01337 2.07161 R17 2.08119 -0.00319 -0.01032 0.00428 -0.00605 2.07515 R18 1.90490 0.01626 -0.04570 0.02639 -0.01931 1.88559 A1 1.97978 0.00753 0.02055 -0.02644 -0.00539 1.97440 A2 1.79200 0.00403 -0.01065 0.00969 -0.00114 1.79086 A3 1.95769 -0.01159 -0.03513 0.00234 -0.03165 1.92604 A4 1.92859 -0.00508 -0.02590 0.01534 -0.01098 1.91762 A5 1.93571 0.00364 0.05022 0.00079 0.05062 1.98633 A6 1.86130 0.00096 -0.00786 0.00119 -0.00677 1.85453 A7 2.12132 -0.02319 -0.02900 0.01959 -0.01208 2.10924 A8 1.95689 0.03896 0.09698 -0.04979 0.04380 2.00070 A9 2.19024 -0.01512 -0.06111 0.04718 -0.01729 2.17295 A10 1.93794 0.00930 0.03516 -0.04827 -0.01254 1.92540 A11 1.85646 0.00336 -0.05090 0.06338 0.01228 1.86873 A12 1.98120 -0.01881 -0.00184 -0.02091 -0.02058 1.96061 A13 1.90979 -0.00560 -0.02575 -0.00055 -0.02716 1.88263 A14 1.93271 0.01036 0.03072 0.01042 0.04251 1.97522 A15 1.84055 0.00070 0.00214 0.00176 0.00406 1.84461 A16 1.93114 0.00114 0.00028 -0.00040 -0.00082 1.93032 A17 1.91002 -0.00110 -0.01548 0.01252 -0.00305 1.90697 A18 1.89618 -0.00192 -0.02555 -0.01019 -0.03532 1.86085 A19 1.90465 0.00259 0.02420 0.00145 0.02602 1.93067 A20 1.93983 -0.00098 0.01227 -0.00384 0.00824 1.94807 A21 1.88120 0.00021 0.00267 0.00078 0.00370 1.88490 A22 1.93416 0.00143 0.00014 0.00811 0.00817 1.94233 A23 1.92780 -0.00058 -0.00526 -0.00639 -0.01143 1.91636 A24 1.89111 -0.00027 0.00205 0.00247 0.00442 1.89553 A25 1.94918 -0.00220 -0.01534 -0.00075 -0.01625 1.93293 A26 1.89312 0.00147 0.01983 -0.00552 0.01447 1.90760 A27 1.86595 0.00020 -0.00069 0.00194 0.00121 1.86715 A28 1.94775 0.00061 0.00150 0.00250 0.00372 1.95147 A29 1.91128 0.00020 -0.02446 0.00181 -0.02266 1.88861 A30 1.88861 -0.00042 -0.00510 0.00122 -0.00374 1.88487 A31 1.93817 -0.00079 0.01474 -0.00694 0.00795 1.94612 A32 1.90551 0.00040 0.01057 0.00068 0.01130 1.91682 A33 1.87021 -0.00002 0.00198 0.00087 0.00299 1.87320 A34 1.56887 0.14644 0.46759 -0.10651 0.36108 1.92996 D1 -0.64146 -0.00201 0.01582 -0.07590 -0.05976 -0.70121 D2 2.32609 0.00075 0.06159 0.02786 0.08931 2.41541 D3 1.43993 -0.00182 -0.01191 -0.06469 -0.07622 1.36370 D4 -1.87570 0.00094 0.03386 0.03906 0.07285 -1.80286 D5 -2.85149 -0.00347 -0.04030 -0.05701 -0.09771 -2.94920 D6 0.11606 -0.00072 0.00547 0.04674 0.05136 0.16742 D7 0.76262 0.00518 0.00185 0.00470 0.00700 0.76962 D8 2.91585 0.00473 0.00443 -0.00116 0.00371 2.91956 D9 -1.33428 0.00458 -0.00883 0.00155 -0.00684 -1.34112 D10 -1.23871 -0.00116 0.01985 -0.00122 0.01865 -1.22005 D11 0.91453 -0.00160 0.02242 -0.00708 0.01536 0.92989 D12 2.94758 -0.00175 0.00917 -0.00437 0.00481 2.95239 D13 2.98418 -0.00142 0.01543 -0.01289 0.00200 2.98618 D14 -1.14577 -0.00186 0.01800 -0.01874 -0.00130 -1.14707 D15 0.88728 -0.00201 0.00475 -0.01604 -0.01185 0.87543 D16 0.69173 0.00316 -0.02153 0.09210 0.07038 0.76210 D17 -1.38461 0.00278 0.02187 0.08108 0.10249 -1.28212 D18 2.88252 0.00987 0.05044 0.05065 0.10108 2.98360 D19 -2.25154 -0.00534 -0.08454 -0.01567 -0.10040 -2.35194 D20 1.95530 -0.00572 -0.04114 -0.02668 -0.06829 1.88702 D21 -0.06075 0.00137 -0.01257 -0.05711 -0.06970 -0.13045 D22 2.78563 0.01727 -0.33159 0.47916 0.14718 2.93281 D23 -0.53823 0.01953 -0.28091 0.58395 0.30343 -0.23480 D24 -0.86662 -0.00826 0.01615 -0.04441 -0.02931 -0.89593 D25 1.23273 -0.00503 0.03629 -0.03482 0.00057 1.23330 D26 -3.00066 -0.00651 0.01737 -0.03266 -0.01630 -3.01696 D27 1.17738 -0.00207 -0.04184 0.00424 -0.03771 1.13967 D28 -3.00645 0.00116 -0.02170 0.01383 -0.00784 -3.01429 D29 -0.95667 -0.00031 -0.04062 0.01598 -0.02471 -0.98137 D30 -3.08426 0.00143 -0.03751 0.01204 -0.02505 -3.10930 D31 -0.98490 0.00465 -0.01736 0.02162 0.00483 -0.98008 D32 1.06488 0.00318 -0.03629 0.02378 -0.01204 1.05284 D33 1.06035 -0.00052 -0.02862 0.01279 -0.01623 1.04412 D34 -1.10924 0.00171 -0.00547 0.01255 0.00692 -1.10232 D35 3.13546 0.00196 -0.00290 0.01235 0.00930 -3.13843 D36 -1.04221 -0.00153 -0.02522 -0.00339 -0.02891 -1.07113 D37 3.07138 0.00069 -0.00207 -0.00363 -0.00576 3.06562 D38 1.03290 0.00094 0.00050 -0.00383 -0.00339 1.02951 D39 -3.11454 -0.00282 -0.05257 -0.00293 -0.05582 3.11283 D40 0.99906 -0.00060 -0.02943 -0.00317 -0.03266 0.96639 D41 -1.03943 -0.00035 -0.02686 -0.00337 -0.03029 -1.06972 D42 -0.99846 0.00160 0.01483 0.01385 0.02863 -0.96983 D43 -3.13636 0.00147 0.03482 0.01470 0.04953 -3.08683 D44 1.08847 0.00172 0.01638 0.01736 0.03379 1.12226 D45 1.15890 0.00030 -0.00261 0.01096 0.00818 1.16708 D46 -0.97900 0.00017 0.01738 0.01181 0.02908 -0.94992 D47 -3.03735 0.00042 -0.00106 0.01447 0.01334 -3.02402 D48 -3.07235 0.00017 -0.00033 0.00945 0.00902 -3.06333 D49 1.07294 0.00004 0.01966 0.01031 0.02991 1.10285 D50 -0.98542 0.00030 0.00122 0.01297 0.01417 -0.97125 Item Value Threshold Converged? Maximum Force 0.544457 0.000450 NO RMS Force 0.056326 0.000300 NO Maximum Displacement 0.780119 0.001800 NO RMS Displacement 0.110008 0.001200 NO Predicted change in Energy=-5.923462D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008937 -0.030440 -0.033225 2 6 0 0.027458 -0.199684 1.429638 3 6 0 1.315661 -0.117939 2.198406 4 6 0 2.166182 1.071375 1.695868 5 6 0 2.317230 1.020285 0.170324 6 6 0 0.954431 1.082187 -0.525726 7 1 0 1.054251 0.990284 -1.613543 8 1 0 0.475645 2.049162 -0.321782 9 1 0 2.861829 0.110146 -0.119768 10 1 0 2.927063 1.874387 -0.149884 11 1 0 1.692732 2.011733 2.006125 12 1 0 3.136446 0.998182 2.200354 13 1 0 1.874341 -1.043651 1.992139 14 17 0 1.049926 -0.096350 3.977165 15 8 0 -1.130350 -0.387200 1.963288 16 1 0 -1.035700 -0.684006 2.911222 17 1 0 0.365101 -1.014390 -0.394882 18 1 0 -1.021722 0.073686 -0.392008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472738 0.000000 3 C 2.587539 1.502382 0.000000 4 C 2.976149 2.502120 1.546091 0.000000 5 C 2.544341 2.883964 2.532155 1.533854 0.000000 6 C 1.540927 2.515139 2.998613 2.530600 1.531515 7 H 2.152200 3.425096 3.978372 3.492158 2.185909 8 H 2.150773 2.885420 3.428308 2.808005 2.166146 9 H 2.857664 3.245044 2.795816 2.168967 1.099588 10 H 3.486751 3.899278 3.475693 2.151876 1.097232 11 H 3.341345 2.827692 2.171326 1.097582 2.177873 12 H 3.978473 3.419750 2.135647 1.096028 2.189206 13 H 2.934012 2.107050 1.100732 2.155523 2.788367 14 Cl 4.143818 2.747000 1.798629 2.795340 4.164729 15 O 2.326224 1.288590 2.471993 3.614703 4.132982 16 H 3.191893 1.886787 2.521396 3.848440 4.653952 17 H 1.107161 2.026480 2.903848 3.459125 2.875791 18 H 1.096279 2.119884 3.494327 3.939206 3.515803 6 7 8 9 10 6 C 0.000000 7 H 1.096246 0.000000 8 H 1.098121 1.767669 0.000000 9 H 2.178952 2.504664 3.081309 0.000000 10 H 2.158729 2.536013 2.463645 1.765703 0.000000 11 H 2.796321 3.814841 2.627137 3.082570 2.488134 12 H 3.492815 4.345274 3.813868 2.499398 2.516981 13 H 3.421267 4.220235 4.108049 2.601256 3.769805 14 Cl 4.655545 5.695332 4.838798 4.484472 4.943681 15 O 3.563791 4.411764 3.706295 4.530339 5.103222 16 H 4.346570 5.257817 4.495184 5.000831 5.623098 17 H 2.181758 2.445155 3.066417 2.752076 3.868941 18 H 2.222642 2.577201 2.479827 3.893252 4.346729 11 12 13 14 15 11 H 0.000000 12 H 1.774632 0.000000 13 H 3.060808 2.409428 0.000000 14 Cl 2.956724 2.951038 2.348907 0.000000 15 O 3.704930 4.492330 3.075700 2.982264 0.000000 16 H 3.940882 4.554327 3.072848 2.414831 0.997813 17 H 4.084711 4.297214 2.824275 4.519577 2.861941 18 H 4.107960 4.986522 3.914049 4.838420 2.402423 16 17 18 16 H 0.000000 17 H 3.605790 0.000000 18 H 3.389044 1.762725 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497193 1.202301 0.241167 2 6 0 -0.046160 0.977271 0.127944 3 6 0 0.547539 -0.375086 0.403263 4 6 0 -0.309784 -1.481530 -0.253377 5 6 0 -1.785005 -1.323513 0.135806 6 6 0 -2.335779 0.033688 -0.311621 7 1 0 -3.373522 0.173066 0.013064 8 1 0 -2.324784 0.097026 -1.407858 9 1 0 -1.899454 -1.451484 1.221909 10 1 0 -2.361320 -2.124651 -0.343732 11 1 0 -0.190276 -1.433191 -1.343362 12 1 0 0.097997 -2.439227 0.089855 13 1 0 0.516359 -0.525851 1.493176 14 17 0 2.285745 -0.463703 -0.050447 15 8 0 0.629805 2.008911 -0.245225 16 1 0 1.607040 1.852815 -0.117650 17 1 0 -1.644075 1.286369 1.335317 18 1 0 -1.765784 2.177989 -0.180400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6552723 1.3522408 0.9483561 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 463.9007407429 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.497193 1.202301 0.241167 2 C 2 1.9255 1.100 -0.046160 0.977271 0.127944 3 C 3 1.9255 1.100 0.547539 -0.375086 0.403263 4 C 4 1.9255 1.100 -0.309784 -1.481530 -0.253377 5 C 5 1.9255 1.100 -1.785005 -1.323513 0.135806 6 C 6 1.9255 1.100 -2.335779 0.033688 -0.311621 7 H 7 1.4430 1.100 -3.373522 0.173066 0.013064 8 H 8 1.4430 1.100 -2.324784 0.097026 -1.407858 9 H 9 1.4430 1.100 -1.899454 -1.451484 1.221909 10 H 10 1.4430 1.100 -2.361320 -2.124651 -0.343732 11 H 11 1.4430 1.100 -0.190276 -1.433191 -1.343362 12 H 12 1.4430 1.100 0.097997 -2.439227 0.089855 13 H 13 1.4430 1.100 0.516359 -0.525851 1.493176 14 Cl 14 1.9735 1.100 2.285745 -0.463703 -0.050447 15 O 15 1.7500 1.100 0.629805 2.008911 -0.245225 16 H 16 1.4430 1.100 1.607040 1.852815 -0.117650 17 H 17 1.4430 1.100 -1.644075 1.286369 1.335317 18 H 18 1.4430 1.100 -1.765784 2.177989 -0.180400 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.12D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556923/Gau-21776.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999868 -0.004354 -0.001210 -0.015579 Ang= -1.86 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999439 -0.006514 0.000748 0.032830 Ang= -3.84 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= 5622483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1363. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 751 20. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1363. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-15 for 1363 1280. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -769.892538887 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0059 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 0.002948709 -0.004850570 -0.002289093 2 6 -0.020419327 0.005239474 0.000716124 3 6 -0.000670116 -0.007447058 -0.004581164 4 6 0.001271777 0.003604392 0.002668229 5 6 0.001443500 -0.000073760 -0.001689292 6 6 0.000959792 0.003214314 -0.002358539 7 1 0.000221376 0.000174331 0.002254413 8 1 0.001033259 -0.000976293 -0.000949624 9 1 -0.001049803 0.001406556 -0.000245130 10 1 -0.000395856 -0.001374708 0.001023811 11 1 0.000722878 -0.001563276 -0.000105523 12 1 -0.001758009 0.000902405 -0.001354008 13 1 -0.002816657 0.001062122 -0.000944507 14 17 -0.002359595 -0.000252761 0.001467857 15 8 0.021760669 -0.010250448 0.007711515 16 1 -0.003856396 0.009080722 -0.002417720 17 1 0.001003759 0.001612300 -0.001906040 18 1 0.001960040 0.000492258 0.002998692 ------------------------------------------------------------------- Cartesian Forces: Max 0.021760669 RMS 0.005101003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013788974 RMS 0.002887911 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 DE= -2.05D-02 DEPred=-5.92D-02 R= 3.47D-01 Trust test= 3.47D-01 RLast= 9.58D-01 DXMaxT set to 1.16D+00 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00358 0.00420 0.00501 0.00795 0.01582 Eigenvalues --- 0.02159 0.02276 0.03533 0.04060 0.04290 Eigenvalues --- 0.04772 0.04962 0.05485 0.05751 0.06051 Eigenvalues --- 0.06918 0.07652 0.08068 0.08099 0.08461 Eigenvalues --- 0.09184 0.09773 0.10507 0.11502 0.12185 Eigenvalues --- 0.14616 0.17384 0.18449 0.22505 0.25970 Eigenvalues --- 0.26611 0.27681 0.28071 0.28245 0.28750 Eigenvalues --- 0.29502 0.29659 0.31876 0.31905 0.31948 Eigenvalues --- 0.31977 0.32005 0.32015 0.32058 0.32117 Eigenvalues --- 0.33074 0.40293 1.02641 RFO step: Lambda=-6.83316705D-03 EMin= 3.58027962D-03 Quartic linear search produced a step of 0.11182. Iteration 1 RMS(Cart)= 0.05023100 RMS(Int)= 0.01814827 Iteration 2 RMS(Cart)= 0.01867708 RMS(Int)= 0.00125533 Iteration 3 RMS(Cart)= 0.00124336 RMS(Int)= 0.00034950 Iteration 4 RMS(Cart)= 0.00000448 RMS(Int)= 0.00034949 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78307 0.00267 0.00038 0.00439 0.00483 2.78790 R2 2.91193 0.00375 -0.00277 0.01684 0.01403 2.92596 R3 2.09223 -0.00046 -0.00015 -0.00119 -0.00134 2.09089 R4 2.07167 -0.00279 0.00106 -0.01187 -0.01081 2.06086 R5 2.83909 -0.00609 0.00162 -0.02606 -0.02454 2.81455 R6 2.43508 -0.01373 -0.00457 -0.04187 -0.04644 2.38864 R7 2.92169 0.00189 -0.00087 0.01082 0.01002 2.93170 R8 2.08008 -0.00215 -0.00047 -0.00732 -0.00779 2.07229 R9 3.39892 0.00180 -0.00017 0.00533 0.00516 3.40407 R10 2.89856 0.00055 -0.00009 0.00354 0.00334 2.90191 R11 2.07413 -0.00165 0.00083 -0.00764 -0.00681 2.06732 R12 2.07119 -0.00225 0.00128 -0.01075 -0.00947 2.06172 R13 2.89414 -0.00096 0.00065 -0.00140 -0.00063 2.89351 R14 2.07792 -0.00164 0.00085 -0.00779 -0.00693 2.07099 R15 2.07347 -0.00158 0.00080 -0.00749 -0.00668 2.06679 R16 2.07161 -0.00223 0.00121 -0.01066 -0.00945 2.06215 R17 2.07515 -0.00149 0.00082 -0.00697 -0.00614 2.06901 R18 1.88559 -0.00537 0.00448 -0.02300 -0.01853 1.86707 A1 1.97440 0.00027 -0.00359 0.00295 -0.00082 1.97357 A2 1.79086 0.00207 0.00142 0.00855 0.01017 1.80103 A3 1.92604 -0.00173 0.00156 -0.01661 -0.01516 1.91088 A4 1.91762 -0.00153 0.00253 -0.01466 -0.01237 1.90524 A5 1.98633 0.00042 -0.00163 0.01551 0.01422 2.00055 A6 1.85453 0.00068 0.00038 0.00329 0.00371 1.85825 A7 2.10924 -0.00221 0.00286 -0.02562 -0.02405 2.08519 A8 2.00070 0.01379 -0.00919 0.06312 0.05310 2.05380 A9 2.17295 -0.01156 0.00694 -0.03604 -0.02977 2.14318 A10 1.92540 0.00272 -0.00651 0.00709 -0.00025 1.92516 A11 1.86873 -0.00152 0.00876 -0.02816 -0.01923 1.84950 A12 1.96061 -0.00364 -0.00203 -0.01381 -0.01565 1.94496 A13 1.88263 0.00085 0.00070 0.00489 0.00605 1.88869 A14 1.97522 0.00072 0.00029 0.01838 0.01845 1.99367 A15 1.84461 0.00081 0.00014 0.00953 0.00924 1.85385 A16 1.93032 -0.00090 -0.00013 -0.00294 -0.00316 1.92716 A17 1.90697 -0.00024 0.00191 -0.00116 0.00068 1.90765 A18 1.86085 0.00107 -0.00024 -0.00911 -0.00927 1.85158 A19 1.93067 0.00093 -0.00060 0.01376 0.01307 1.94374 A20 1.94807 -0.00053 -0.00086 -0.00028 -0.00109 1.94699 A21 1.88490 -0.00033 0.00003 -0.00109 -0.00110 1.88380 A22 1.94233 -0.00035 0.00089 0.00605 0.00670 1.94903 A23 1.91636 0.00064 -0.00051 -0.00230 -0.00274 1.91362 A24 1.89553 -0.00039 0.00020 -0.00221 -0.00200 1.89353 A25 1.93293 -0.00059 0.00041 -0.00907 -0.00865 1.92427 A26 1.90760 0.00086 -0.00126 0.00931 0.00819 1.91579 A27 1.86715 -0.00014 0.00023 -0.00191 -0.00170 1.86546 A28 1.95147 -0.00056 0.00020 0.00393 0.00343 1.95490 A29 1.88861 0.00033 0.00102 -0.00880 -0.00755 1.88106 A30 1.88487 0.00056 0.00032 0.00413 0.00463 1.88950 A31 1.94612 0.00000 -0.00125 -0.00043 -0.00161 1.94452 A32 1.91682 -0.00008 -0.00027 0.00300 0.00301 1.91983 A33 1.87320 -0.00021 0.00005 -0.00204 -0.00210 1.87111 A34 1.92996 0.00609 -0.02753 0.12556 0.09803 2.02799 D1 -0.70121 -0.00090 -0.00898 -0.04710 -0.05608 -0.75730 D2 2.41541 -0.00053 0.00104 0.01391 0.01604 2.43144 D3 1.36370 -0.00134 -0.00679 -0.05794 -0.06506 1.29864 D4 -1.80286 -0.00097 0.00323 0.00307 0.00706 -1.79580 D5 -2.94920 -0.00023 -0.00507 -0.05657 -0.06195 -3.01114 D6 0.16742 0.00014 0.00495 0.00444 0.01017 0.17760 D7 0.76962 0.00101 0.00051 0.00355 0.00420 0.77382 D8 2.91956 0.00087 -0.00023 -0.00053 -0.00081 2.91875 D9 -1.34112 0.00109 0.00052 -0.00535 -0.00480 -1.34592 D10 -1.22005 -0.00074 -0.00080 0.00047 -0.00011 -1.22016 D11 0.92989 -0.00088 -0.00154 -0.00361 -0.00512 0.92477 D12 2.95239 -0.00066 -0.00079 -0.00842 -0.00911 2.94328 D13 2.98618 -0.00080 -0.00202 -0.00360 -0.00538 2.98080 D14 -1.14707 -0.00094 -0.00276 -0.00767 -0.01039 -1.15746 D15 0.87543 -0.00073 -0.00201 -0.01249 -0.01438 0.86105 D16 0.76210 0.00135 0.01100 0.05981 0.07035 0.83246 D17 -1.28212 -0.00024 0.00828 0.06632 0.07419 -1.20793 D18 2.98360 0.00165 0.00398 0.07921 0.08250 3.06610 D19 -2.35194 0.00055 0.00105 -0.00897 -0.00687 -2.35881 D20 1.88702 -0.00104 -0.00166 -0.00246 -0.00303 1.88399 D21 -0.13045 0.00085 -0.00597 0.01042 0.00529 -0.12516 D22 2.93281 0.00676 0.06461 0.22829 0.29244 -3.05793 D23 -0.23480 0.00731 0.07473 0.29210 0.36729 0.13249 D24 -0.89593 -0.00134 -0.00562 -0.02687 -0.03228 -0.92821 D25 1.23330 -0.00092 -0.00521 -0.01235 -0.01754 1.21576 D26 -3.01696 -0.00085 -0.00435 -0.01913 -0.02346 -3.04042 D27 1.13967 -0.00118 0.00186 -0.05391 -0.05198 1.08769 D28 -3.01429 -0.00076 0.00227 -0.03940 -0.03724 -3.05153 D29 -0.98137 -0.00069 0.00314 -0.04617 -0.04315 -1.02452 D30 -3.10930 0.00077 0.00265 -0.02850 -0.02554 -3.13484 D31 -0.98008 0.00119 0.00306 -0.01399 -0.01080 -0.99088 D32 1.05284 0.00127 0.00392 -0.02077 -0.01671 1.03613 D33 1.04412 -0.00069 0.00234 -0.02755 -0.02545 1.01867 D34 -1.10232 -0.00014 0.00157 -0.01854 -0.01708 -1.11940 D35 -3.13843 -0.00010 0.00146 -0.01370 -0.01240 3.13236 D36 -1.07113 -0.00041 0.00043 -0.03331 -0.03296 -1.10408 D37 3.06562 0.00014 -0.00034 -0.02430 -0.02459 3.04103 D38 1.02951 0.00018 -0.00045 -0.01946 -0.01991 1.00960 D39 3.11283 -0.00027 0.00139 -0.04107 -0.03977 3.07306 D40 0.96639 0.00028 0.00062 -0.03206 -0.03140 0.93499 D41 -1.06972 0.00032 0.00051 -0.02722 -0.02672 -1.09644 D42 -0.96983 -0.00011 0.00105 0.03538 0.03644 -0.93339 D43 -3.08683 -0.00014 0.00048 0.04425 0.04488 -3.04195 D44 1.12226 0.00018 0.00140 0.04512 0.04655 1.16881 D45 1.16708 0.00005 0.00129 0.03028 0.03149 1.19857 D46 -0.94992 0.00002 0.00073 0.03915 0.03993 -0.90999 D47 -3.02402 0.00034 0.00165 0.04002 0.04160 -2.98241 D48 -3.06333 0.00005 0.00106 0.02826 0.02924 -3.03409 D49 1.10285 0.00002 0.00049 0.03713 0.03768 1.14053 D50 -0.97125 0.00034 0.00141 0.03799 0.03935 -0.93190 Item Value Threshold Converged? Maximum Force 0.013789 0.000450 NO RMS Force 0.002888 0.000300 NO Maximum Displacement 0.466869 0.001800 NO RMS Displacement 0.064601 0.001200 NO Predicted change in Energy=-5.705507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021057 -0.053276 -0.036862 2 6 0 0.021543 -0.198755 1.431243 3 6 0 1.312398 -0.146575 2.172369 4 6 0 2.154512 1.068461 1.701894 5 6 0 2.313321 1.051052 0.174603 6 6 0 0.956834 1.075143 -0.535243 7 1 0 1.069978 0.961732 -1.614663 8 1 0 0.459915 2.035022 -0.360754 9 1 0 2.883330 0.164764 -0.126430 10 1 0 2.902009 1.923468 -0.122901 11 1 0 1.677927 1.992360 2.042579 12 1 0 3.118152 0.981839 2.206085 13 1 0 1.852054 -1.062471 1.903196 14 17 0 1.052532 -0.220736 3.953341 15 8 0 -1.086144 -0.416213 1.999992 16 1 0 -1.072621 -0.436949 2.987691 17 1 0 0.409233 -1.028325 -0.387346 18 1 0 -1.006572 0.017227 -0.395085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475296 0.000000 3 C 2.560657 1.489394 0.000000 4 C 2.972069 2.495725 1.551391 0.000000 5 C 2.553180 2.897138 2.535197 1.535624 0.000000 6 C 1.548352 2.522826 2.991685 2.537569 1.531181 7 H 2.149403 3.423959 3.953318 3.491010 2.180677 8 H 2.158354 2.897099 3.450044 2.839087 2.165622 9 H 2.871963 3.278462 2.801649 2.165782 1.095919 10 H 3.494968 3.900805 3.475659 2.149341 1.093697 11 H 3.354687 2.813952 2.173822 1.093979 2.186120 12 H 3.961600 3.403405 2.129602 1.091016 2.186198 13 H 2.852165 2.078343 1.096607 2.161683 2.769075 14 Cl 4.124767 2.724775 1.801358 2.818759 4.181614 15 O 2.346570 1.264015 2.419798 3.577006 4.128108 16 H 3.239021 1.917410 2.537199 3.786016 4.646742 17 H 1.106454 2.036113 2.854002 3.436194 2.874917 18 H 1.090558 2.106928 3.463563 3.936352 3.523496 6 7 8 9 10 6 C 0.000000 7 H 1.091244 0.000000 8 H 1.094871 1.759664 0.000000 9 H 2.169632 2.477547 3.070132 0.000000 10 H 2.161801 2.550809 2.456184 1.758807 0.000000 11 H 2.829563 3.848015 2.694696 3.081834 2.488459 12 H 3.492117 4.335152 3.842406 2.482615 2.521420 13 H 3.364044 4.133324 4.081418 2.586313 3.758099 14 Cl 4.672884 5.692206 4.904188 4.488314 4.963258 15 O 3.581246 4.428694 3.737910 4.540477 5.087843 16 H 4.337762 5.265806 4.435244 5.070439 5.571807 17 H 2.178605 2.429655 3.063882 2.759111 3.872589 18 H 2.234680 2.586798 2.494646 3.901958 4.357160 11 12 13 14 15 11 H 0.000000 12 H 1.766956 0.000000 13 H 3.062963 2.423624 0.000000 14 Cl 2.989971 2.960722 2.356024 0.000000 15 O 3.666487 4.435440 3.009987 2.903054 0.000000 16 H 3.789498 4.492933 3.181372 2.344249 0.988009 17 H 4.079051 4.254984 2.707300 4.461793 2.882745 18 H 4.129152 4.970907 3.823556 4.817193 2.435282 16 17 18 16 H 0.000000 17 H 3.733161 0.000000 18 H 3.413768 1.760041 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467128 1.224958 0.270325 2 6 0 -0.023892 0.974389 0.094873 3 6 0 0.525987 -0.378340 0.388221 4 6 0 -0.346228 -1.471305 -0.283703 5 6 0 -1.819997 -1.298743 0.111732 6 6 0 -2.353172 0.081572 -0.281932 7 1 0 -3.367591 0.237415 0.088851 8 1 0 -2.389495 0.171884 -1.372467 9 1 0 -1.932750 -1.455457 1.190511 10 1 0 -2.405924 -2.077114 -0.385258 11 1 0 -0.216182 -1.421251 -1.368771 12 1 0 0.051212 -2.427993 0.058501 13 1 0 0.455096 -0.503575 1.475345 14 17 0 2.278409 -0.478675 -0.016553 15 8 0 0.702984 1.948224 -0.253022 16 1 0 1.651662 1.741069 -0.435396 17 1 0 -1.582827 1.275512 1.369551 18 1 0 -1.713442 2.216004 -0.112394 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7171582 1.3448262 0.9523253 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.2646990457 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.467128 1.224958 0.270325 2 C 2 1.9255 1.100 -0.023892 0.974389 0.094873 3 C 3 1.9255 1.100 0.525987 -0.378340 0.388221 4 C 4 1.9255 1.100 -0.346228 -1.471305 -0.283703 5 C 5 1.9255 1.100 -1.819997 -1.298743 0.111732 6 C 6 1.9255 1.100 -2.353172 0.081572 -0.281932 7 H 7 1.4430 1.100 -3.367591 0.237415 0.088851 8 H 8 1.4430 1.100 -2.389495 0.171884 -1.372467 9 H 9 1.4430 1.100 -1.932750 -1.455457 1.190511 10 H 10 1.4430 1.100 -2.405924 -2.077114 -0.385258 11 H 11 1.4430 1.100 -0.216182 -1.421251 -1.368771 12 H 12 1.4430 1.100 0.051212 -2.427993 0.058501 13 H 13 1.4430 1.100 0.455096 -0.503575 1.475345 14 Cl 14 1.9735 1.100 2.278409 -0.478675 -0.016553 15 O 15 1.7500 1.100 0.702984 1.948224 -0.253022 16 H 16 1.4430 1.100 1.651662 1.741069 -0.435396 17 H 17 1.4430 1.100 -1.582827 1.275512 1.369551 18 H 18 1.4430 1.100 -1.713442 2.216004 -0.112394 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.07D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556923/Gau-21776.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999955 -0.000210 -0.000010 0.009537 Ang= -1.09 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5614272. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 426. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 972 224. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1366. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-14 for 940 901. Error on total polarization charges = 0.00694 SCF Done: E(RB3LYP) = -769.894399873 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0057 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 0.002236905 -0.009409371 -0.000641243 2 6 0.002631897 -0.001967070 0.001076096 3 6 0.002220931 0.002775982 -0.003062134 4 6 0.000588440 -0.001799894 0.004344490 5 6 -0.000786855 -0.001574140 0.000736944 6 6 -0.001692825 0.002556124 0.001899849 7 1 0.000454702 -0.000242366 -0.000915244 8 1 -0.000087516 0.000557945 -0.000040727 9 1 0.000557804 -0.000587641 -0.000330049 10 1 0.000118384 0.000613017 -0.000133652 11 1 -0.000561468 0.000352692 -0.000276936 12 1 0.001814073 0.001707877 -0.000517224 13 1 -0.000223001 -0.000839117 0.000399550 14 17 0.001067879 0.001458715 0.001679658 15 8 -0.015247531 0.005461418 -0.002985443 16 1 0.007493945 -0.003358392 0.001301782 17 1 0.000144230 0.001968972 -0.002091052 18 1 -0.000729993 0.002325250 -0.000444665 ------------------------------------------------------------------- Cartesian Forces: Max 0.015247531 RMS 0.003157557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012613780 RMS 0.001814963 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.86D-03 DEPred=-5.71D-03 R= 3.26D-01 Trust test= 3.26D-01 RLast= 5.47D-01 DXMaxT set to 1.16D+00 ITU= 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.00484 0.00521 0.01061 0.02144 Eigenvalues --- 0.02239 0.02476 0.03556 0.04041 0.04278 Eigenvalues --- 0.04760 0.04945 0.05459 0.05735 0.06037 Eigenvalues --- 0.06951 0.07839 0.08126 0.08139 0.08434 Eigenvalues --- 0.09177 0.09911 0.10983 0.12029 0.12820 Eigenvalues --- 0.14658 0.16880 0.18780 0.21975 0.23496 Eigenvalues --- 0.25991 0.27451 0.28014 0.28156 0.28684 Eigenvalues --- 0.29050 0.29712 0.31877 0.31905 0.31948 Eigenvalues --- 0.31976 0.32004 0.32011 0.32051 0.32129 Eigenvalues --- 0.33115 0.40141 1.02400 RFO step: Lambda=-2.01673473D-03 EMin= 3.83842522D-03 Quartic linear search produced a step of -0.35495. Iteration 1 RMS(Cart)= 0.04565398 RMS(Int)= 0.00346646 Iteration 2 RMS(Cart)= 0.00370999 RMS(Int)= 0.00046982 Iteration 3 RMS(Cart)= 0.00003911 RMS(Int)= 0.00046818 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78790 0.00182 -0.00172 0.00866 0.00710 2.79501 R2 2.92596 0.00099 -0.00498 0.00571 0.00081 2.92677 R3 2.09089 -0.00100 0.00047 -0.00391 -0.00344 2.08745 R4 2.06086 0.00097 0.00384 -0.00278 0.00105 2.06191 R5 2.81455 0.00488 0.00871 -0.00626 0.00284 2.81739 R6 2.38864 0.00567 0.01648 -0.01984 -0.00336 2.38528 R7 2.93170 -0.00113 -0.00356 0.00050 -0.00318 2.92853 R8 2.07229 0.00048 0.00277 -0.00516 -0.00239 2.06989 R9 3.40407 0.00145 -0.00183 0.00945 0.00762 3.41169 R10 2.90191 -0.00022 -0.00119 0.00170 0.00042 2.90233 R11 2.06732 0.00048 0.00242 -0.00172 0.00070 2.06802 R12 2.06172 0.00121 0.00336 -0.00057 0.00279 2.06451 R13 2.89351 0.00078 0.00022 0.00189 0.00170 2.89521 R14 2.07099 0.00084 0.00246 -0.00072 0.00174 2.07272 R15 2.06679 0.00060 0.00237 -0.00142 0.00096 2.06774 R16 2.06215 0.00098 0.00336 -0.00099 0.00237 2.06452 R17 2.06901 0.00051 0.00218 -0.00136 0.00082 2.06983 R18 1.86707 0.00148 0.00658 0.00074 0.00732 1.87439 A1 1.97357 -0.00182 0.00029 -0.02517 -0.02523 1.94834 A2 1.80103 0.00271 -0.00361 0.05879 0.05505 1.85608 A3 1.91088 0.00096 0.00538 -0.01889 -0.01507 1.89581 A4 1.90524 -0.00072 0.00439 0.00276 0.00771 1.91295 A5 2.00055 -0.00109 -0.00505 -0.02484 -0.03133 1.96922 A6 1.85825 0.00048 -0.00132 0.01957 0.01842 1.87667 A7 2.08519 -0.00093 0.00854 -0.00703 0.00117 2.08636 A8 2.05380 0.00075 -0.01885 0.03450 0.01390 2.06769 A9 2.14318 0.00021 0.01057 -0.02430 -0.01529 2.12789 A10 1.92516 0.00114 0.00009 -0.00672 -0.00619 1.91896 A11 1.84950 -0.00080 0.00683 0.01010 0.01678 1.86628 A12 1.94496 0.00180 0.00555 -0.01934 -0.01471 1.93026 A13 1.88869 0.00117 -0.00215 0.02836 0.02583 1.91452 A14 1.99367 -0.00361 -0.00655 -0.01504 -0.02188 1.97178 A15 1.85385 0.00045 -0.00328 0.00710 0.00431 1.85816 A16 1.92716 -0.00087 0.00112 -0.00991 -0.00901 1.91815 A17 1.90765 -0.00022 -0.00024 -0.00428 -0.00470 1.90294 A18 1.85158 0.00209 0.00329 0.03078 0.03420 1.88578 A19 1.94374 -0.00001 -0.00464 -0.00670 -0.01124 1.93249 A20 1.94699 -0.00066 0.00039 -0.00530 -0.00507 1.94192 A21 1.88380 -0.00021 0.00039 -0.00277 -0.00250 1.88130 A22 1.94903 0.00086 -0.00238 -0.00041 -0.00299 1.94604 A23 1.91362 0.00027 0.00097 0.00434 0.00543 1.91905 A24 1.89353 -0.00073 0.00071 -0.00229 -0.00156 1.89197 A25 1.92427 -0.00020 0.00307 -0.00198 0.00109 1.92536 A26 1.91579 -0.00039 -0.00291 0.00104 -0.00175 1.91404 A27 1.86546 0.00016 0.00060 -0.00071 -0.00014 1.86532 A28 1.95490 0.00098 -0.00122 -0.00662 -0.00759 1.94731 A29 1.88106 -0.00069 0.00268 0.00787 0.01038 1.89144 A30 1.88950 0.00029 -0.00164 0.00714 0.00547 1.89497 A31 1.94452 -0.00044 0.00057 -0.00772 -0.00706 1.93746 A32 1.91983 -0.00036 -0.00107 0.00064 -0.00060 1.91923 A33 1.87111 0.00020 0.00074 -0.00056 0.00016 1.87126 A34 2.02799 -0.01261 -0.03480 -0.08480 -0.11960 1.90839 D1 -0.75730 -0.00051 0.01991 -0.06430 -0.04402 -0.80132 D2 2.43144 -0.00124 -0.00569 -0.13695 -0.14364 2.28780 D3 1.29864 -0.00062 0.02309 -0.03775 -0.01427 1.28438 D4 -1.79580 -0.00136 -0.00250 -0.11040 -0.11388 -1.90969 D5 -3.01114 0.00162 0.02199 0.00529 0.02759 -2.98356 D6 0.17760 0.00089 -0.00361 -0.06736 -0.07203 0.10557 D7 0.77382 0.00119 -0.00149 0.04503 0.04303 0.81686 D8 2.91875 0.00079 0.00029 0.03650 0.03639 2.95514 D9 -1.34592 0.00082 0.00170 0.04360 0.04493 -1.30100 D10 -1.22016 -0.00065 0.00004 -0.01451 -0.01473 -1.23489 D11 0.92477 -0.00104 0.00182 -0.02305 -0.02138 0.90339 D12 2.94328 -0.00102 0.00323 -0.01594 -0.01284 2.93044 D13 2.98080 -0.00002 0.00191 -0.02527 -0.02314 2.95766 D14 -1.15746 -0.00042 0.00369 -0.03381 -0.02979 -1.18725 D15 0.86105 -0.00039 0.00510 -0.02670 -0.02125 0.83981 D16 0.83246 0.00097 -0.02497 0.05359 0.02904 0.86150 D17 -1.20793 -0.00054 -0.02633 0.01785 -0.00799 -1.21592 D18 3.06610 -0.00152 -0.02928 0.01336 -0.01510 3.05100 D19 -2.35881 0.00176 0.00244 0.13182 0.13306 -2.22575 D20 1.88399 0.00025 0.00107 0.09607 0.09602 1.98002 D21 -0.12516 -0.00073 -0.00188 0.09159 0.08892 -0.03625 D22 -3.05793 -0.00352 -0.10380 0.06204 -0.04165 -3.09959 D23 0.13249 -0.00426 -0.13037 -0.01378 -0.14427 -0.01178 D24 -0.92821 0.00039 0.01146 -0.01537 -0.00416 -0.93237 D25 1.21576 -0.00034 0.00623 -0.03314 -0.02700 1.18876 D26 -3.04042 0.00041 0.00833 -0.02213 -0.01384 -3.05426 D27 1.08769 0.00070 0.01845 0.00916 0.02755 1.11524 D28 -3.05153 -0.00003 0.01322 -0.00862 0.00471 -3.04682 D29 -1.02452 0.00072 0.01532 0.00240 0.01787 -1.00666 D30 -3.13484 -0.00014 0.00906 0.02830 0.03688 -3.09796 D31 -0.99088 -0.00087 0.00383 0.01052 0.01404 -0.97683 D32 1.03613 -0.00012 0.00593 0.02154 0.02720 1.06333 D33 1.01867 -0.00054 0.00903 0.00412 0.01314 1.03181 D34 -1.11940 -0.00105 0.00606 0.00388 0.01000 -1.10940 D35 3.13236 -0.00097 0.00440 0.00363 0.00806 3.14041 D36 -1.10408 0.00035 0.01170 0.02092 0.03253 -1.07155 D37 3.04103 -0.00016 0.00873 0.02069 0.02938 3.07042 D38 1.00960 -0.00008 0.00707 0.02044 0.02744 1.03705 D39 3.07306 0.00108 0.01412 0.03275 0.04674 3.11980 D40 0.93499 0.00057 0.01115 0.03252 0.04359 0.97859 D41 -1.09644 0.00065 0.00948 0.03226 0.04165 -1.05478 D42 -0.93339 -0.00124 -0.01293 -0.02468 -0.03766 -0.97105 D43 -3.04195 -0.00073 -0.01593 -0.02473 -0.04077 -3.08272 D44 1.16881 -0.00047 -0.01652 -0.01958 -0.03616 1.13265 D45 1.19857 -0.00046 -0.01118 -0.02082 -0.03203 1.16654 D46 -0.90999 0.00006 -0.01417 -0.02087 -0.03513 -0.94512 D47 -2.98241 0.00032 -0.01477 -0.01572 -0.03053 -3.01294 D48 -3.03409 -0.00062 -0.01038 -0.02224 -0.03261 -3.06670 D49 1.14053 -0.00010 -0.01338 -0.02229 -0.03571 1.10482 D50 -0.93190 0.00015 -0.01397 -0.01714 -0.03110 -0.96300 Item Value Threshold Converged? Maximum Force 0.012614 0.000450 NO RMS Force 0.001815 0.000300 NO Maximum Displacement 0.255872 0.001800 NO RMS Displacement 0.044706 0.001200 NO Predicted change in Energy=-1.956329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034315 -0.094655 -0.058824 2 6 0 0.025559 -0.226212 1.414343 3 6 0 1.313090 -0.176730 2.164401 4 6 0 2.141609 1.052310 1.712052 5 6 0 2.301660 1.041475 0.184605 6 6 0 0.942871 1.070758 -0.522575 7 1 0 1.063788 1.002870 -1.606236 8 1 0 0.432004 2.016468 -0.312009 9 1 0 2.873431 0.158346 -0.125583 10 1 0 2.887791 1.918057 -0.107515 11 1 0 1.635535 1.964816 2.041929 12 1 0 3.111827 1.009189 2.212407 13 1 0 1.857088 -1.096877 1.925305 14 17 0 1.012744 -0.207701 3.944364 15 8 0 -1.086810 -0.320121 2.003460 16 1 0 -0.937219 -0.362332 2.983088 17 1 0 0.425352 -1.049249 -0.453863 18 1 0 -0.995174 0.007355 -0.405638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479055 0.000000 3 C 2.566073 1.490897 0.000000 4 C 2.981982 2.490164 1.549710 0.000000 5 C 2.547725 2.880959 2.526041 1.535848 0.000000 6 C 1.548782 2.505044 2.985487 2.535916 1.532080 7 H 2.158439 3.422348 3.958701 3.489295 2.177368 8 H 2.163122 2.859214 3.423308 2.819428 2.166299 9 H 2.851148 3.260312 2.791230 2.170631 1.096838 10 H 3.492235 3.886684 3.468345 2.148751 1.094203 11 H 3.349401 2.790428 2.169145 1.094348 2.178516 12 H 3.980959 3.418797 2.155031 1.092491 2.183894 13 H 2.874668 2.091324 1.095340 2.178401 2.792889 14 Cl 4.122573 2.715857 1.805390 2.800924 4.166237 15 O 2.358128 1.262237 2.409562 3.520110 4.079694 16 H 3.204490 1.845651 2.401789 3.618829 4.504722 17 H 1.104634 2.080245 2.899082 3.471783 2.880850 18 H 1.091116 2.099710 3.459346 3.926315 3.505268 6 7 8 9 10 6 C 0.000000 7 H 1.092497 0.000000 8 H 1.095305 1.761124 0.000000 9 H 2.171902 2.486033 3.073750 0.000000 10 H 2.161690 2.531940 2.466251 1.759862 0.000000 11 H 2.802821 3.815933 2.644272 3.081206 2.488059 12 H 3.491172 4.333190 3.816901 2.499392 2.501653 13 H 3.395077 4.184500 4.090153 2.610494 3.779488 14 Cl 4.646814 5.681307 4.837447 4.490057 4.944933 15 O 3.526330 4.405143 3.623236 4.521644 5.026242 16 H 4.228258 5.189384 4.288488 4.945300 5.420581 17 H 2.183340 2.438597 3.069004 2.749390 3.871494 18 H 2.213712 2.582985 2.466199 3.881666 4.337865 11 12 13 14 15 11 H 0.000000 12 H 1.766840 0.000000 13 H 3.071913 2.468261 0.000000 14 Cl 2.954143 2.981047 2.362233 0.000000 15 O 3.554375 4.408999 3.045651 2.861446 0.000000 16 H 3.594504 4.343937 3.076786 2.179523 0.991882 17 H 4.096109 4.308516 2.777152 4.516373 2.976020 18 H 4.091805 4.972452 3.845519 4.795884 2.432980 16 17 18 16 H 0.000000 17 H 3.760463 0.000000 18 H 3.409324 1.771053 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484564 1.213795 0.318009 2 6 0 -0.036287 0.973396 0.138269 3 6 0 0.525951 -0.377073 0.426186 4 6 0 -0.319469 -1.464241 -0.284397 5 6 0 -1.799890 -1.304206 0.091864 6 6 0 -2.333414 0.076722 -0.302673 7 1 0 -3.368936 0.203798 0.021513 8 1 0 -2.319192 0.185763 -1.392443 9 1 0 -1.932730 -1.470602 1.167838 10 1 0 -2.373063 -2.081260 -0.422859 11 1 0 -0.182727 -1.372122 -1.366254 12 1 0 0.062832 -2.441858 0.018336 13 1 0 0.474019 -0.519553 1.510978 14 17 0 2.275184 -0.444111 -0.015541 15 8 0 0.677998 1.911474 -0.312342 16 1 0 1.611904 1.593338 -0.414515 17 1 0 -1.660001 1.254679 1.407855 18 1 0 -1.728187 2.195551 -0.091058 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7584643 1.3494454 0.9658196 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 466.8003120429 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.484564 1.213795 0.318009 2 C 2 1.9255 1.100 -0.036287 0.973396 0.138269 3 C 3 1.9255 1.100 0.525951 -0.377073 0.426186 4 C 4 1.9255 1.100 -0.319469 -1.464241 -0.284397 5 C 5 1.9255 1.100 -1.799890 -1.304206 0.091864 6 C 6 1.9255 1.100 -2.333414 0.076722 -0.302673 7 H 7 1.4430 1.100 -3.368936 0.203798 0.021513 8 H 8 1.4430 1.100 -2.319192 0.185763 -1.392443 9 H 9 1.4430 1.100 -1.932730 -1.470602 1.167838 10 H 10 1.4430 1.100 -2.373063 -2.081260 -0.422859 11 H 11 1.4430 1.100 -0.182727 -1.372122 -1.366254 12 H 12 1.4430 1.100 0.062832 -2.441858 0.018336 13 H 13 1.4430 1.100 0.474019 -0.519553 1.510978 14 Cl 14 1.9735 1.100 2.275184 -0.444111 -0.015541 15 O 15 1.7500 1.100 0.677998 1.911474 -0.312342 16 H 16 1.4430 1.100 1.611904 1.593338 -0.414515 17 H 17 1.4430 1.100 -1.660001 1.254679 1.407855 18 H 18 1.4430 1.100 -1.728187 2.195551 -0.091058 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.16D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556923/Gau-21776.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 -0.000398 0.001283 -0.004406 Ang= -0.53 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5508075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 427. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1126 329. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 427. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 902 432. Error on total polarization charges = 0.00698 SCF Done: E(RB3LYP) = -769.895527983 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0057 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 -0.002350014 -0.006149490 -0.000694203 2 6 0.005239941 0.004834356 -0.010056277 3 6 0.003431528 -0.000139649 0.000071926 4 6 0.000752907 -0.000100375 -0.000845095 5 6 -0.000335781 -0.000005146 -0.000353490 6 6 0.002819631 0.002713796 0.001570849 7 1 -0.000732980 -0.001015562 -0.000212866 8 1 -0.000152137 0.000098479 0.000007615 9 1 0.000246399 -0.000043836 -0.000065852 10 1 0.000149202 0.000411742 -0.000048148 11 1 -0.000403177 0.000293929 0.000205812 12 1 -0.000341144 -0.001053835 0.000551931 13 1 0.000961580 -0.000144282 0.000050163 14 17 0.001865766 -0.000017876 0.002780459 15 8 -0.006031860 -0.000381881 0.002233693 16 1 -0.004679841 -0.001346507 0.004848356 17 1 0.000267985 0.002190706 0.000868265 18 1 -0.000708005 -0.000144569 -0.000913136 ------------------------------------------------------------------- Cartesian Forces: Max 0.010056277 RMS 0.002503701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012876427 RMS 0.002017695 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.13D-03 DEPred=-1.96D-03 R= 5.77D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 1.9494D+00 1.1843D+00 Trust test= 5.77D-01 RLast= 3.95D-01 DXMaxT set to 1.18D+00 ITU= 1 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.00495 0.00568 0.01401 0.02160 Eigenvalues --- 0.02213 0.02705 0.03679 0.04192 0.04508 Eigenvalues --- 0.04811 0.04965 0.05505 0.05797 0.06042 Eigenvalues --- 0.06901 0.07888 0.08104 0.08149 0.08306 Eigenvalues --- 0.08793 0.09599 0.11060 0.12033 0.14255 Eigenvalues --- 0.14779 0.16416 0.18110 0.22495 0.23373 Eigenvalues --- 0.26244 0.27674 0.27978 0.28257 0.28813 Eigenvalues --- 0.29580 0.30447 0.31876 0.31905 0.31947 Eigenvalues --- 0.31979 0.32007 0.32040 0.32056 0.32381 Eigenvalues --- 0.33566 0.41384 1.09563 RFO step: Lambda=-8.48066089D-04 EMin= 3.88317551D-03 Quartic linear search produced a step of -0.28192. Iteration 1 RMS(Cart)= 0.02244550 RMS(Int)= 0.00040274 Iteration 2 RMS(Cart)= 0.00046832 RMS(Int)= 0.00011929 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00011929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79501 0.00006 -0.00200 -0.00206 -0.00413 2.79088 R2 2.92677 0.00239 -0.00023 0.00669 0.00642 2.93320 R3 2.08745 -0.00209 0.00097 -0.00426 -0.00330 2.08416 R4 2.06191 0.00094 -0.00030 0.00137 0.00107 2.06298 R5 2.81739 0.00705 -0.00080 0.01276 0.01185 2.82923 R6 2.38528 0.01288 0.00095 0.01048 0.01143 2.39671 R7 2.92853 -0.00050 0.00090 -0.00063 0.00031 2.92884 R8 2.06989 0.00058 0.00068 0.00147 0.00214 2.07204 R9 3.41169 0.00244 -0.00215 0.00709 0.00494 3.41663 R10 2.90233 -0.00041 -0.00012 0.00125 0.00118 2.90351 R11 2.06802 0.00051 -0.00020 0.00066 0.00047 2.06848 R12 2.06451 -0.00001 -0.00079 0.00018 -0.00060 2.06390 R13 2.89521 -0.00041 -0.00048 0.00129 0.00094 2.89615 R14 2.07272 0.00018 -0.00049 0.00047 -0.00002 2.07270 R15 2.06774 0.00042 -0.00027 0.00075 0.00048 2.06822 R16 2.06452 0.00020 -0.00067 0.00034 -0.00033 2.06419 R17 2.06983 0.00015 -0.00023 0.00013 -0.00010 2.06973 R18 1.87439 0.00413 -0.00206 0.00306 0.00100 1.87538 A1 1.94834 -0.00098 0.00711 -0.01803 -0.01102 1.93732 A2 1.85608 0.00070 -0.01552 0.01649 0.00098 1.85706 A3 1.89581 0.00043 0.00425 0.00127 0.00605 1.90186 A4 1.91295 -0.00044 -0.00217 -0.00375 -0.00605 1.90690 A5 1.96922 0.00027 0.00883 -0.00238 0.00692 1.97615 A6 1.87667 0.00010 -0.00519 0.00853 0.00326 1.87992 A7 2.08636 -0.00080 -0.00033 -0.01053 -0.01104 2.07532 A8 2.06769 -0.00315 -0.00392 0.00485 0.00131 2.06901 A9 2.12789 0.00399 0.00431 0.00621 0.01089 2.13879 A10 1.91896 -0.00044 0.00175 -0.00398 -0.00243 1.91654 A11 1.86628 0.00027 -0.00473 0.00084 -0.00387 1.86241 A12 1.93026 0.00271 0.00415 0.01370 0.01813 1.94838 A13 1.91452 -0.00025 -0.00728 0.00115 -0.00607 1.90844 A14 1.97178 -0.00186 0.00617 -0.01007 -0.00381 1.96798 A15 1.85816 -0.00034 -0.00121 -0.00100 -0.00235 1.85581 A16 1.91815 0.00054 0.00254 -0.00080 0.00168 1.91984 A17 1.90294 -0.00031 0.00133 -0.00346 -0.00203 1.90092 A18 1.88578 -0.00082 -0.00964 0.00388 -0.00578 1.88000 A19 1.93249 0.00016 0.00317 -0.00086 0.00231 1.93480 A20 1.94192 0.00014 0.00143 0.00038 0.00191 1.94383 A21 1.88130 0.00026 0.00070 0.00091 0.00161 1.88291 A22 1.94604 0.00057 0.00084 0.00435 0.00516 1.95120 A23 1.91905 -0.00035 -0.00153 -0.00021 -0.00177 1.91728 A24 1.89197 -0.00004 0.00044 -0.00145 -0.00096 1.89101 A25 1.92536 -0.00027 -0.00031 -0.00184 -0.00209 1.92326 A26 1.91404 -0.00000 0.00049 -0.00005 0.00042 1.91446 A27 1.86532 0.00007 0.00004 -0.00104 -0.00100 1.86432 A28 1.94731 0.00096 0.00214 0.00075 0.00274 1.95005 A29 1.89144 -0.00105 -0.00293 -0.00930 -0.01213 1.87931 A30 1.89497 -0.00032 -0.00154 0.00450 0.00293 1.89789 A31 1.93746 -0.00015 0.00199 -0.00302 -0.00105 1.93641 A32 1.91923 0.00024 0.00017 0.00564 0.00585 1.92508 A33 1.87126 0.00028 -0.00004 0.00144 0.00140 1.87266 A34 1.90839 0.01017 0.03372 0.00849 0.04221 1.95059 D1 -0.80132 -0.00034 0.01241 -0.05416 -0.04171 -0.84303 D2 2.28780 0.00053 0.04049 -0.04285 -0.00228 2.28553 D3 1.28438 -0.00100 0.00402 -0.05858 -0.05453 1.22984 D4 -1.90969 -0.00012 0.03211 -0.04727 -0.01510 -1.92478 D5 -2.98356 -0.00031 -0.00778 -0.03960 -0.04727 -3.03083 D6 0.10557 0.00056 0.02031 -0.02829 -0.00783 0.09773 D7 0.81686 0.00070 -0.01213 0.03266 0.02067 0.83752 D8 2.95514 0.00042 -0.01026 0.02302 0.01291 2.96804 D9 -1.30100 0.00001 -0.01267 0.02214 0.00961 -1.29139 D10 -1.23489 0.00072 0.00415 0.02563 0.02982 -1.20507 D11 0.90339 0.00044 0.00603 0.01599 0.02206 0.92545 D12 2.93044 0.00003 0.00362 0.01510 0.01876 2.94920 D13 2.95766 0.00072 0.00652 0.01897 0.02538 2.98303 D14 -1.18725 0.00044 0.00840 0.00933 0.01762 -1.16963 D15 0.83981 0.00003 0.00599 0.00844 0.01432 0.85413 D16 0.86150 0.00054 -0.00819 0.04332 0.03506 0.89656 D17 -1.21592 0.00093 0.00225 0.04365 0.04586 -1.17006 D18 3.05100 -0.00022 0.00426 0.03729 0.04145 3.09245 D19 -2.22575 -0.00013 -0.03751 0.03168 -0.00570 -2.23146 D20 1.98002 0.00025 -0.02707 0.03200 0.00510 1.98512 D21 -0.03625 -0.00090 -0.02507 0.02565 0.00068 -0.03556 D22 -3.09959 -0.00109 0.01174 -0.06379 -0.05218 3.13142 D23 -0.01178 -0.00036 0.04067 -0.05273 -0.01193 -0.02371 D24 -0.93237 0.00030 0.00117 -0.00172 -0.00045 -0.93282 D25 1.18876 0.00063 0.00761 -0.00548 0.00216 1.19093 D26 -3.05426 0.00032 0.00390 -0.00413 -0.00018 -3.05444 D27 1.11524 0.00022 -0.00777 -0.00237 -0.01012 1.10511 D28 -3.04682 0.00055 -0.00133 -0.00613 -0.00751 -3.05432 D29 -1.00666 0.00024 -0.00504 -0.00478 -0.00985 -1.01651 D30 -3.09796 -0.00157 -0.01040 -0.00929 -0.01954 -3.11750 D31 -0.97683 -0.00123 -0.00396 -0.01305 -0.01692 -0.99376 D32 1.06333 -0.00154 -0.00767 -0.01170 -0.01927 1.04406 D33 1.03181 -0.00014 -0.00371 -0.01720 -0.02087 1.01094 D34 -1.10940 0.00006 -0.00282 -0.01769 -0.02048 -1.12989 D35 3.14041 0.00019 -0.00227 -0.01550 -0.01776 3.12265 D36 -1.07155 -0.00020 -0.00917 -0.01181 -0.02093 -1.09249 D37 3.07042 -0.00000 -0.00828 -0.01230 -0.02055 3.04987 D38 1.03705 0.00013 -0.00774 -0.01011 -0.01782 1.01923 D39 3.11980 -0.00073 -0.01318 -0.01263 -0.02578 3.09402 D40 0.97859 -0.00053 -0.01229 -0.01312 -0.02539 0.95320 D41 -1.05478 -0.00040 -0.01174 -0.01094 -0.02267 -1.07745 D42 -0.97105 -0.00004 0.01062 -0.00149 0.00920 -0.96185 D43 -3.08272 0.00075 0.01149 0.01194 0.02350 -3.05922 D44 1.13265 0.00035 0.01019 0.00846 0.01870 1.15135 D45 1.16654 -0.00028 0.00903 -0.00005 0.00902 1.17556 D46 -0.94512 0.00050 0.00990 0.01338 0.02331 -0.92181 D47 -3.01294 0.00010 0.00861 0.00990 0.01852 -2.99443 D48 -3.06670 -0.00036 0.00919 -0.00244 0.00680 -3.05990 D49 1.10482 0.00043 0.01007 0.01100 0.02109 1.12591 D50 -0.96300 0.00003 0.00877 0.00752 0.01630 -0.94670 Item Value Threshold Converged? Maximum Force 0.012876 0.000450 NO RMS Force 0.002018 0.000300 NO Maximum Displacement 0.122616 0.001800 NO RMS Displacement 0.022492 0.001200 NO Predicted change in Energy=-6.556463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035887 -0.101252 -0.056160 2 6 0 0.015326 -0.201452 1.417166 3 6 0 1.313409 -0.173648 2.162627 4 6 0 2.151057 1.050493 1.713247 5 6 0 2.301458 1.051538 0.184156 6 6 0 0.941096 1.070667 -0.521420 7 1 0 1.061400 0.987288 -1.603891 8 1 0 0.423473 2.015295 -0.323129 9 1 0 2.880608 0.176010 -0.133748 10 1 0 2.879090 1.935168 -0.104593 11 1 0 1.656245 1.964430 2.056782 12 1 0 3.122408 0.988484 2.208696 13 1 0 1.847157 -1.094922 1.900671 14 17 0 1.056063 -0.226354 3.951445 15 8 0 -1.105899 -0.293478 2.002773 16 1 0 -1.002105 -0.364323 2.987195 17 1 0 0.452920 -1.052450 -0.427200 18 1 0 -0.990134 -0.023725 -0.420908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476872 0.000000 3 C 2.561311 1.497165 0.000000 4 C 2.988521 2.493266 1.549876 0.000000 5 C 2.553329 2.883869 2.528175 1.536470 0.000000 6 C 1.552181 2.496688 2.981785 2.541289 1.532575 7 H 2.152224 3.410888 3.949422 3.492098 2.176921 8 H 2.168240 2.847662 3.429641 2.839404 2.170943 9 H 2.859254 3.279886 2.802090 2.169874 1.096826 10 H 3.497593 3.883560 3.469689 2.148772 1.094457 11 H 3.370033 2.791552 2.167975 1.094594 2.180917 12 H 3.980416 3.420004 2.150617 1.092171 2.185566 13 H 2.845570 2.094677 1.096474 2.174923 2.785697 14 Cl 4.137306 2.739767 1.808003 2.799800 4.168512 15 O 2.362167 1.268286 2.427543 3.535229 4.089807 16 H 3.226242 1.877946 2.465334 3.683351 4.557984 17 H 1.102890 2.077829 2.867043 3.447832 2.866638 18 H 1.091682 2.102630 3.464598 3.946598 3.515234 6 7 8 9 10 6 C 0.000000 7 H 1.092323 0.000000 8 H 1.095252 1.761846 0.000000 9 H 2.170808 2.475684 3.075118 0.000000 10 H 2.162621 2.539758 2.466625 1.759400 0.000000 11 H 2.820882 3.835254 2.680726 3.081547 2.483495 12 H 3.495484 4.334003 3.840408 2.491109 2.511318 13 H 3.373018 4.151502 4.079904 2.611924 3.777223 14 Cl 4.658541 5.686362 4.867971 4.492178 4.944396 15 O 3.524576 4.398360 3.616522 4.547239 5.028717 16 H 4.259766 5.211811 4.318923 5.010758 5.469048 17 H 2.180555 2.432156 3.069651 2.736584 3.862154 18 H 2.222036 2.574953 2.483032 3.886515 4.348357 11 12 13 14 15 11 H 0.000000 12 H 1.767818 0.000000 13 H 3.069276 2.462057 0.000000 14 Cl 2.957955 2.963577 2.363455 0.000000 15 O 3.567983 4.423168 3.061581 2.911341 0.000000 16 H 3.654529 4.409961 3.135698 2.277030 0.992410 17 H 4.088975 4.270776 2.713795 4.496526 2.985084 18 H 4.134613 4.985217 3.819347 4.831713 2.441393 16 17 18 16 H 0.000000 17 H 3.774746 0.000000 18 H 3.425101 1.772208 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494605 1.199897 0.342204 2 6 0 -0.051313 0.979936 0.119318 3 6 0 0.529519 -0.367876 0.415189 4 6 0 -0.303035 -1.465859 -0.294322 5 6 0 -1.786913 -1.322814 0.077682 6 6 0 -2.335495 0.059673 -0.291876 7 1 0 -3.365450 0.176048 0.052826 8 1 0 -2.339612 0.188507 -1.379516 9 1 0 -1.921724 -1.509389 1.150083 10 1 0 -2.350991 -2.096972 -0.451780 11 1 0 -0.161906 -1.374782 -1.375952 12 1 0 0.093217 -2.435424 0.015139 13 1 0 0.464820 -0.507611 1.500796 14 17 0 2.286856 -0.442837 -0.003167 15 8 0 0.645680 1.939506 -0.330102 16 1 0 1.599457 1.685099 -0.432393 17 1 0 -1.644796 1.198217 1.434818 18 1 0 -1.763956 2.190740 -0.028542 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7223805 1.3451938 0.9598862 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.4290970096 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.494605 1.199897 0.342204 2 C 2 1.9255 1.100 -0.051313 0.979936 0.119318 3 C 3 1.9255 1.100 0.529519 -0.367876 0.415189 4 C 4 1.9255 1.100 -0.303035 -1.465859 -0.294322 5 C 5 1.9255 1.100 -1.786913 -1.322814 0.077682 6 C 6 1.9255 1.100 -2.335495 0.059673 -0.291876 7 H 7 1.4430 1.100 -3.365450 0.176048 0.052826 8 H 8 1.4430 1.100 -2.339612 0.188507 -1.379516 9 H 9 1.4430 1.100 -1.921724 -1.509389 1.150083 10 H 10 1.4430 1.100 -2.350991 -2.096972 -0.451780 11 H 11 1.4430 1.100 -0.161906 -1.374782 -1.375952 12 H 12 1.4430 1.100 0.093217 -2.435424 0.015139 13 H 13 1.4430 1.100 0.464820 -0.507611 1.500796 14 Cl 14 1.9735 1.100 2.286856 -0.442837 -0.003167 15 O 15 1.7500 1.100 0.645680 1.939506 -0.330102 16 H 16 1.4430 1.100 1.599457 1.685099 -0.432393 17 H 17 1.4430 1.100 -1.644796 1.198217 1.434818 18 H 18 1.4430 1.100 -1.763956 2.190740 -0.028542 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556923/Gau-21776.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999989 -0.001725 -0.000285 -0.004304 Ang= -0.53 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5565132. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 417. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1193 862. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 417. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1282 60. Error on total polarization charges = 0.00696 SCF Done: E(RB3LYP) = -769.896156541 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0058 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 -0.002157071 -0.002103729 0.000595456 2 6 0.002981767 -0.001690533 -0.000616020 3 6 0.000942599 -0.000170552 -0.000286848 4 6 -0.000271399 0.000073836 -0.000830578 5 6 -0.000272769 -0.000217313 0.000017356 6 6 0.001717441 0.001782154 0.000157771 7 1 -0.000266345 -0.000138462 -0.000435458 8 1 -0.000067712 -0.000013089 0.000269163 9 1 0.000168118 -0.000029775 -0.000076333 10 1 -0.000090326 0.000328636 -0.000159572 11 1 -0.000115433 0.000315826 0.000010793 12 1 0.000025505 -0.000539786 0.000280775 13 1 -0.000055994 0.000205473 0.000314394 14 17 -0.000258925 -0.000074207 0.000024888 15 8 -0.002125556 0.000050480 -0.000164500 16 1 -0.000247656 0.000505017 0.000994590 17 1 0.000206224 0.001265012 0.000798482 18 1 -0.000112471 0.000451014 -0.000894359 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981767 RMS 0.000860526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002447963 RMS 0.000433650 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -6.29D-04 DEPred=-6.56D-04 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 1.9917D+00 5.2239D-01 Trust test= 9.59D-01 RLast= 1.74D-01 DXMaxT set to 1.18D+00 ITU= 1 1 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00509 0.00562 0.01465 0.02186 Eigenvalues --- 0.02348 0.02973 0.03768 0.04166 0.04600 Eigenvalues --- 0.04839 0.04948 0.05502 0.05862 0.06090 Eigenvalues --- 0.06902 0.07909 0.08038 0.08158 0.08259 Eigenvalues --- 0.08657 0.09513 0.11152 0.12133 0.14417 Eigenvalues --- 0.15004 0.16580 0.18499 0.22487 0.23582 Eigenvalues --- 0.26165 0.27394 0.27799 0.28206 0.28753 Eigenvalues --- 0.29008 0.30937 0.31881 0.31886 0.31911 Eigenvalues --- 0.31960 0.31993 0.32008 0.32054 0.32188 Eigenvalues --- 0.33418 0.40721 1.03452 RFO step: Lambda=-1.86170922D-04 EMin= 3.20212848D-03 Quartic linear search produced a step of 0.01616. Iteration 1 RMS(Cart)= 0.01979695 RMS(Int)= 0.00019904 Iteration 2 RMS(Cart)= 0.00029027 RMS(Int)= 0.00003271 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79088 0.00001 -0.00007 -0.00228 -0.00234 2.78855 R2 2.93320 0.00175 0.00010 0.00696 0.00705 2.94024 R3 2.08416 -0.00126 -0.00005 -0.00535 -0.00540 2.07876 R4 2.06298 0.00043 0.00002 0.00157 0.00159 2.06457 R5 2.82923 0.00013 0.00019 0.00279 0.00298 2.83221 R6 2.39671 0.00245 0.00018 0.00038 0.00056 2.39728 R7 2.92884 0.00015 0.00001 0.00106 0.00109 2.92993 R8 2.07204 -0.00030 0.00003 -0.00101 -0.00098 2.07106 R9 3.41663 0.00007 0.00008 0.00244 0.00252 3.41916 R10 2.90351 -0.00020 0.00002 0.00053 0.00054 2.90404 R11 2.06848 0.00034 0.00001 0.00112 0.00113 2.06961 R12 2.06390 0.00017 -0.00001 0.00057 0.00056 2.06447 R13 2.89615 -0.00042 0.00002 -0.00122 -0.00120 2.89495 R14 2.07270 0.00014 -0.00000 0.00050 0.00050 2.07320 R15 2.06822 0.00026 0.00001 0.00088 0.00089 2.06911 R16 2.06419 0.00043 -0.00001 0.00142 0.00141 2.06560 R17 2.06973 0.00004 -0.00000 0.00005 0.00005 2.06978 R18 1.87538 0.00093 0.00002 0.00325 0.00327 1.87865 A1 1.93732 -0.00031 -0.00018 -0.00926 -0.00952 1.92780 A2 1.85706 -0.00005 0.00002 0.00187 0.00184 1.85890 A3 1.90186 0.00073 0.00010 0.01030 0.01038 1.91224 A4 1.90690 -0.00012 -0.00010 -0.00559 -0.00573 1.90117 A5 1.97615 -0.00048 0.00011 -0.00363 -0.00344 1.97270 A6 1.87992 0.00027 0.00005 0.00712 0.00713 1.88705 A7 2.07532 0.00019 -0.00018 -0.00262 -0.00294 2.07237 A8 2.06901 -0.00086 0.00002 -0.00218 -0.00224 2.06677 A9 2.13879 0.00067 0.00018 0.00448 0.00457 2.14335 A10 1.91654 -0.00017 -0.00004 -0.00067 -0.00077 1.91577 A11 1.86241 0.00022 -0.00006 0.00279 0.00272 1.86513 A12 1.94838 -0.00028 0.00029 -0.00018 0.00015 1.94853 A13 1.90844 0.00008 -0.00010 0.00213 0.00206 1.91051 A14 1.96798 0.00023 -0.00006 -0.00260 -0.00266 1.96531 A15 1.85581 -0.00008 -0.00004 -0.00108 -0.00113 1.85468 A16 1.91984 0.00053 0.00003 0.00519 0.00520 1.92504 A17 1.90092 0.00001 -0.00003 -0.00090 -0.00092 1.89999 A18 1.88000 -0.00057 -0.00009 -0.00470 -0.00480 1.87520 A19 1.93480 -0.00034 0.00004 -0.00265 -0.00262 1.93218 A20 1.94383 0.00018 0.00003 0.00180 0.00185 1.94568 A21 1.88291 0.00017 0.00003 0.00107 0.00109 1.88400 A22 1.95120 -0.00028 0.00008 -0.00079 -0.00076 1.95044 A23 1.91728 0.00004 -0.00003 0.00224 0.00222 1.91950 A24 1.89101 0.00023 -0.00002 -0.00072 -0.00071 1.89030 A25 1.92326 0.00017 -0.00003 0.00194 0.00193 1.92519 A26 1.91446 -0.00012 0.00001 -0.00302 -0.00300 1.91146 A27 1.86432 -0.00003 -0.00002 0.00032 0.00030 1.86461 A28 1.95005 0.00013 0.00004 -0.00073 -0.00079 1.94926 A29 1.87931 -0.00017 -0.00020 -0.00443 -0.00458 1.87473 A30 1.89789 -0.00017 0.00005 -0.00016 -0.00009 1.89781 A31 1.93641 0.00004 -0.00002 0.00189 0.00188 1.93829 A32 1.92508 0.00009 0.00009 0.00153 0.00167 1.92674 A33 1.87266 0.00008 0.00002 0.00184 0.00184 1.87450 A34 1.95059 0.00061 0.00068 -0.00011 0.00057 1.95116 D1 -0.84303 0.00024 -0.00067 -0.02381 -0.02447 -0.86751 D2 2.28553 -0.00026 -0.00004 -0.05032 -0.05028 2.23524 D3 1.22984 -0.00011 -0.00088 -0.03448 -0.03540 1.19445 D4 -1.92478 -0.00060 -0.00024 -0.06099 -0.06121 -1.98599 D5 -3.03083 0.00055 -0.00076 -0.02011 -0.02084 -3.05167 D6 0.09773 0.00005 -0.00013 -0.04661 -0.04665 0.05108 D7 0.83752 -0.00005 0.00033 0.02144 0.02179 0.85931 D8 2.96804 -0.00003 0.00021 0.02036 0.02058 2.98862 D9 -1.29139 -0.00012 0.00016 0.02009 0.02026 -1.27112 D10 -1.20507 0.00028 0.00048 0.02801 0.02849 -1.17658 D11 0.92545 0.00029 0.00036 0.02694 0.02728 0.95273 D12 2.94920 0.00020 0.00030 0.02666 0.02697 2.97617 D13 2.98303 0.00032 0.00041 0.02525 0.02568 3.00871 D14 -1.16963 0.00034 0.00028 0.02418 0.02447 -1.14516 D15 0.85413 0.00025 0.00023 0.02390 0.02416 0.87828 D16 0.89656 -0.00018 0.00057 0.00958 0.01016 0.90671 D17 -1.17006 -0.00031 0.00074 0.00581 0.00655 -1.16350 D18 3.09245 -0.00020 0.00067 0.00557 0.00623 3.09868 D19 -2.23146 0.00035 -0.00009 0.03726 0.03722 -2.19423 D20 1.98512 0.00022 0.00008 0.03349 0.03362 2.01874 D21 -0.03556 0.00033 0.00001 0.03325 0.03329 -0.00227 D22 3.13142 0.00080 -0.00084 0.02346 0.02265 -3.12912 D23 -0.02371 0.00027 -0.00019 -0.00412 -0.00434 -0.02805 D24 -0.93282 -0.00004 -0.00001 0.00930 0.00932 -0.92350 D25 1.19093 -0.00012 0.00003 0.00871 0.00875 1.19968 D26 -3.05444 -0.00022 -0.00000 0.00693 0.00695 -3.04750 D27 1.10511 0.00017 -0.00016 0.01352 0.01337 1.11848 D28 -3.05432 0.00010 -0.00012 0.01293 0.01280 -3.04152 D29 -1.01651 -0.00000 -0.00016 0.01115 0.01100 -1.00551 D30 -3.11750 0.00028 -0.00032 0.01196 0.01167 -3.10584 D31 -0.99376 0.00020 -0.00027 0.01137 0.01110 -0.98266 D32 1.04406 0.00010 -0.00031 0.00959 0.00929 1.05335 D33 1.01094 0.00019 -0.00034 -0.01154 -0.01189 0.99905 D34 -1.12989 0.00013 -0.00033 -0.01507 -0.01540 -1.14529 D35 3.12265 0.00001 -0.00029 -0.01627 -0.01657 3.10608 D36 -1.09249 0.00004 -0.00034 -0.01211 -0.01245 -1.10494 D37 3.04987 -0.00001 -0.00033 -0.01564 -0.01596 3.03391 D38 1.01923 -0.00013 -0.00029 -0.01684 -0.01713 1.00210 D39 3.09402 -0.00007 -0.00042 -0.01287 -0.01329 3.08073 D40 0.95320 -0.00012 -0.00041 -0.01640 -0.01680 0.93640 D41 -1.07745 -0.00024 -0.00037 -0.01761 -0.01797 -1.09542 D42 -0.96185 0.00006 0.00015 -0.00405 -0.00388 -0.96573 D43 -3.05922 0.00016 0.00038 0.00078 0.00118 -3.05804 D44 1.15135 -0.00002 0.00030 -0.00369 -0.00338 1.14797 D45 1.17556 0.00003 0.00015 -0.00035 -0.00020 1.17536 D46 -0.92181 0.00014 0.00038 0.00448 0.00486 -0.91695 D47 -2.99443 -0.00004 0.00030 0.00001 0.00030 -2.99412 D48 -3.05990 0.00003 0.00011 -0.00062 -0.00050 -3.06040 D49 1.12591 0.00014 0.00034 0.00421 0.00457 1.13048 D50 -0.94670 -0.00004 0.00026 -0.00025 0.00001 -0.94670 Item Value Threshold Converged? Maximum Force 0.002448 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.108559 0.001800 NO RMS Displacement 0.019830 0.001200 NO Predicted change in Energy=-9.452733D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041667 -0.118553 -0.058142 2 6 0 0.015809 -0.208429 1.414527 3 6 0 1.315274 -0.184290 2.160878 4 6 0 2.154605 1.039908 1.712813 5 6 0 2.297559 1.057045 0.182818 6 6 0 0.933693 1.071706 -0.514678 7 1 0 1.046558 0.998663 -1.599450 8 1 0 0.406543 2.008048 -0.302517 9 1 0 2.885311 0.191938 -0.148461 10 1 0 2.862618 1.951303 -0.099803 11 1 0 1.664797 1.953493 2.066217 12 1 0 3.127402 0.967679 2.204686 13 1 0 1.847739 -1.106587 1.902093 14 17 0 1.057608 -0.233175 3.951108 15 8 0 -1.110216 -0.259721 1.996542 16 1 0 -1.013074 -0.306876 2.984799 17 1 0 0.486082 -1.057190 -0.420806 18 1 0 -0.980515 -0.057192 -0.438913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475635 0.000000 3 C 2.559383 1.498743 0.000000 4 C 2.990454 2.494347 1.550452 0.000000 5 C 2.555218 2.885292 2.533479 1.536754 0.000000 6 C 1.555909 2.490600 2.980223 2.540345 1.531942 7 H 2.152582 3.406401 3.951158 3.492929 2.178277 8 H 2.171471 2.830845 3.420592 2.838058 2.171612 9 H 2.861970 3.292001 2.817731 2.171940 1.097091 10 H 3.499114 3.880974 3.473573 2.148837 1.094927 11 H 3.382429 2.796027 2.168235 1.095191 2.179724 12 H 3.977694 3.419005 2.147734 1.092470 2.187367 13 H 2.842644 2.097708 1.095956 2.176565 2.799920 14 Cl 4.137555 2.742299 1.809339 2.798949 4.171589 15 O 2.359765 1.268584 2.432220 3.525421 4.078774 16 H 3.226055 1.879906 2.472868 3.669600 4.546610 17 H 1.100031 2.076054 2.848614 3.425510 2.848824 18 H 1.092523 2.109685 3.470692 3.957591 3.517647 6 7 8 9 10 6 C 0.000000 7 H 1.093070 0.000000 8 H 1.095279 1.763664 0.000000 9 H 2.171847 2.477334 3.076732 0.000000 10 H 2.160223 2.540577 2.465080 1.760184 0.000000 11 H 2.823664 3.838102 2.682737 3.081805 2.475161 12 H 3.495443 4.336164 3.843373 2.489514 2.519583 13 H 3.379531 4.163505 4.079008 2.639602 3.793186 14 Cl 4.654173 5.685617 4.851834 4.508624 4.943672 15 O 3.500928 4.377941 3.567774 4.557332 5.006666 16 H 4.235178 5.192480 4.263875 5.026285 5.443816 17 H 2.177468 2.435132 3.068551 2.718601 3.847336 18 H 2.223588 2.563338 2.491536 3.884718 4.349565 11 12 13 14 15 11 H 0.000000 12 H 1.769242 0.000000 13 H 3.069934 2.455948 0.000000 14 Cl 2.950087 2.962447 2.363392 0.000000 15 O 3.550193 4.416701 3.078246 2.918988 0.000000 16 H 3.622714 4.401887 3.161651 2.286243 0.994139 17 H 4.079076 4.239089 2.693030 4.485451 3.004612 18 H 4.161274 4.991388 3.818449 4.843263 2.447301 16 17 18 16 H 0.000000 17 H 3.795864 0.000000 18 H 3.432958 1.775170 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496745 1.192088 0.366741 2 6 0 -0.055438 0.980814 0.131163 3 6 0 0.532453 -0.366653 0.422621 4 6 0 -0.294794 -1.465533 -0.292941 5 6 0 -1.783483 -1.328760 0.063023 6 6 0 -2.328348 0.056963 -0.297172 7 1 0 -3.362871 0.171152 0.036783 8 1 0 -2.316799 0.201254 -1.382844 9 1 0 -1.933723 -1.531181 1.130760 10 1 0 -2.340263 -2.094924 -0.486388 11 1 0 -0.145128 -1.373817 -1.373974 12 1 0 0.104423 -2.432683 0.021283 13 1 0 0.471947 -0.512094 1.507197 14 17 0 2.290393 -0.433394 -0.000344 15 8 0 0.624124 1.937532 -0.350698 16 1 0 1.577066 1.685236 -0.479380 17 1 0 -1.644520 1.152347 1.456076 18 1 0 -1.781666 2.188639 0.021323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7203095 1.3445864 0.9617324 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.3589285850 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.496745 1.192088 0.366741 2 C 2 1.9255 1.100 -0.055438 0.980814 0.131163 3 C 3 1.9255 1.100 0.532453 -0.366653 0.422621 4 C 4 1.9255 1.100 -0.294794 -1.465533 -0.292941 5 C 5 1.9255 1.100 -1.783483 -1.328760 0.063023 6 C 6 1.9255 1.100 -2.328348 0.056963 -0.297172 7 H 7 1.4430 1.100 -3.362871 0.171152 0.036783 8 H 8 1.4430 1.100 -2.316799 0.201254 -1.382844 9 H 9 1.4430 1.100 -1.933723 -1.531181 1.130760 10 H 10 1.4430 1.100 -2.340263 -2.094924 -0.486388 11 H 11 1.4430 1.100 -0.145128 -1.373817 -1.373974 12 H 12 1.4430 1.100 0.104423 -2.432683 0.021283 13 H 13 1.4430 1.100 0.471947 -0.512094 1.507197 14 Cl 14 1.9735 1.100 2.290393 -0.433394 -0.000344 15 O 15 1.7500 1.100 0.624124 1.937532 -0.350698 16 H 16 1.4430 1.100 1.577066 1.685236 -0.479380 17 H 17 1.4430 1.100 -1.644520 1.152347 1.456076 18 H 18 1.4430 1.100 -1.781666 2.188639 0.021323 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.23D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556923/Gau-21776.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.001132 0.000091 -0.002184 Ang= -0.28 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5508075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 432. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 863 292. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 428. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-14 for 838 809. Error on total polarization charges = 0.00695 SCF Done: E(RB3LYP) = -769.896262682 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0058 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 -0.001297259 -0.001372351 0.000206926 2 6 0.002444129 0.000831805 -0.000667368 3 6 -0.000265422 -0.001111085 -0.000122713 4 6 -0.000207938 0.000540651 -0.000665394 5 6 -0.000107787 -0.000134276 0.000109854 6 6 0.001111207 0.000996899 -0.000233261 7 1 -0.000239057 0.000057539 0.000034375 8 1 -0.000027259 -0.000038365 0.000163924 9 1 -0.000193182 0.000118536 0.000014997 10 1 -0.000018693 0.000042596 0.000057361 11 1 0.000032735 -0.000091898 0.000036645 12 1 -0.000032104 -0.000180833 0.000034714 13 1 -0.000053816 0.000146515 0.000091828 14 17 -0.000484727 0.000184040 -0.000513524 15 8 -0.001359937 -0.000272267 0.002083685 16 1 -0.000209413 -0.000036736 -0.000492461 17 1 0.000476084 0.000020606 -0.000183038 18 1 0.000432441 0.000298622 0.000043450 ------------------------------------------------------------------- Cartesian Forces: Max 0.002444129 RMS 0.000652541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002153746 RMS 0.000333852 Search for a local minimum. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.06D-04 DEPred=-9.45D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 1.9917D+00 4.6795D-01 Trust test= 1.12D+00 RLast= 1.56D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00250 0.00514 0.00551 0.01475 0.02158 Eigenvalues --- 0.02431 0.03274 0.03871 0.04125 0.04617 Eigenvalues --- 0.04841 0.04977 0.05498 0.05923 0.06083 Eigenvalues --- 0.06856 0.07461 0.07959 0.08151 0.08230 Eigenvalues --- 0.08547 0.09363 0.11159 0.12123 0.14407 Eigenvalues --- 0.15102 0.16550 0.18498 0.22090 0.23614 Eigenvalues --- 0.26198 0.26306 0.27944 0.28242 0.28756 Eigenvalues --- 0.28933 0.31346 0.31885 0.31903 0.31926 Eigenvalues --- 0.31988 0.32008 0.32017 0.32109 0.32557 Eigenvalues --- 0.36063 0.45559 0.97661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-8.35029248D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65244 -0.65244 Iteration 1 RMS(Cart)= 0.01441557 RMS(Int)= 0.00011836 Iteration 2 RMS(Cart)= 0.00013560 RMS(Int)= 0.00004474 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78855 0.00017 -0.00153 0.00056 -0.00097 2.78757 R2 2.94024 0.00103 0.00460 0.00294 0.00750 2.94774 R3 2.07876 0.00024 -0.00353 0.00149 -0.00204 2.07672 R4 2.06457 -0.00041 0.00104 -0.00172 -0.00068 2.06389 R5 2.83221 -0.00126 0.00195 -0.00395 -0.00200 2.83021 R6 2.39728 0.00215 0.00037 0.00324 0.00361 2.40088 R7 2.92993 0.00027 0.00071 0.00166 0.00240 2.93233 R8 2.07106 -0.00019 -0.00064 -0.00028 -0.00092 2.07014 R9 3.41916 -0.00043 0.00165 -0.00145 0.00019 3.41935 R10 2.90404 -0.00035 0.00035 -0.00119 -0.00083 2.90321 R11 2.06961 -0.00008 0.00074 -0.00046 0.00027 2.06988 R12 2.06447 -0.00000 0.00037 -0.00018 0.00019 2.06465 R13 2.89495 -0.00038 -0.00078 -0.00181 -0.00259 2.89236 R14 2.07320 -0.00018 0.00033 -0.00074 -0.00041 2.07279 R15 2.06911 -0.00000 0.00058 -0.00011 0.00047 2.06958 R16 2.06560 -0.00005 0.00092 -0.00051 0.00041 2.06602 R17 2.06978 -0.00002 0.00003 -0.00009 -0.00005 2.06973 R18 1.87865 -0.00050 0.00213 -0.00228 -0.00015 1.87850 A1 1.92780 -0.00021 -0.00621 -0.00413 -0.01050 1.91730 A2 1.85890 0.00025 0.00120 0.00514 0.00628 1.86517 A3 1.91224 0.00016 0.00677 -0.00058 0.00618 1.91842 A4 1.90117 -0.00020 -0.00374 -0.00222 -0.00596 1.89521 A5 1.97270 -0.00016 -0.00225 -0.00119 -0.00334 1.96937 A6 1.88705 0.00018 0.00465 0.00354 0.00811 1.89517 A7 2.07237 0.00011 -0.00192 0.00058 -0.00153 2.07084 A8 2.06677 0.00062 -0.00146 0.00447 0.00301 2.06978 A9 2.14335 -0.00073 0.00298 -0.00453 -0.00156 2.14179 A10 1.91577 0.00001 -0.00050 -0.00103 -0.00164 1.91413 A11 1.86513 0.00017 0.00178 0.00307 0.00485 1.86998 A12 1.94853 -0.00061 0.00010 -0.00619 -0.00607 1.94247 A13 1.91051 0.00001 0.00135 0.00319 0.00457 1.91508 A14 1.96531 0.00027 -0.00174 -0.00212 -0.00388 1.96144 A15 1.85468 0.00017 -0.00074 0.00372 0.00299 1.85767 A16 1.92504 0.00025 0.00340 0.00161 0.00499 1.93003 A17 1.89999 -0.00001 -0.00060 -0.00066 -0.00125 1.89874 A18 1.87520 -0.00025 -0.00313 -0.00093 -0.00406 1.87114 A19 1.93218 -0.00014 -0.00171 0.00041 -0.00131 1.93087 A20 1.94568 0.00007 0.00121 -0.00048 0.00077 1.94645 A21 1.88400 0.00007 0.00071 -0.00004 0.00066 1.88466 A22 1.95044 -0.00024 -0.00050 -0.00114 -0.00175 1.94869 A23 1.91950 0.00013 0.00145 0.00037 0.00184 1.92134 A24 1.89030 0.00003 -0.00046 -0.00005 -0.00048 1.88983 A25 1.92519 0.00004 0.00126 -0.00140 -0.00012 1.92507 A26 1.91146 0.00006 -0.00196 0.00152 -0.00041 1.91105 A27 1.86461 -0.00001 0.00019 0.00083 0.00101 1.86562 A28 1.94926 -0.00008 -0.00052 -0.00336 -0.00404 1.94522 A29 1.87473 -0.00008 -0.00299 -0.00080 -0.00373 1.87100 A30 1.89781 -0.00001 -0.00006 0.00058 0.00057 1.89838 A31 1.93829 0.00016 0.00123 0.00189 0.00315 1.94144 A32 1.92674 0.00001 0.00109 0.00112 0.00224 1.92898 A33 1.87450 -0.00001 0.00120 0.00066 0.00182 1.87632 A34 1.95116 0.00032 0.00037 0.00307 0.00344 1.95460 D1 -0.86751 -0.00007 -0.01597 -0.00926 -0.02519 -0.89269 D2 2.23524 -0.00003 -0.03281 0.00533 -0.02741 2.20784 D3 1.19445 -0.00027 -0.02309 -0.01113 -0.03429 1.16016 D4 -1.98599 -0.00023 -0.03993 0.00345 -0.03651 -2.02250 D5 -3.05167 0.00017 -0.01360 -0.00444 -0.01797 -3.06963 D6 0.05108 0.00020 -0.03044 0.01014 -0.02019 0.03090 D7 0.85931 0.00004 0.01421 0.01101 0.02520 0.88451 D8 2.98862 0.00014 0.01343 0.01075 0.02416 3.01278 D9 -1.27112 0.00009 0.01322 0.01139 0.02462 -1.24651 D10 -1.17658 -0.00003 0.01859 0.00845 0.02702 -1.14957 D11 0.95273 0.00007 0.01780 0.00819 0.02598 0.97871 D12 2.97617 0.00002 0.01760 0.00883 0.02643 3.00261 D13 3.00871 -0.00002 0.01675 0.00627 0.02303 3.03174 D14 -1.14516 0.00008 0.01596 0.00601 0.02199 -1.12317 D15 0.87828 0.00003 0.01576 0.00666 0.02244 0.90073 D16 0.90671 0.00005 0.00663 0.00101 0.00764 0.91436 D17 -1.16350 -0.00006 0.00427 -0.00400 0.00028 -1.16323 D18 3.09868 -0.00004 0.00406 -0.00699 -0.00293 3.09575 D19 -2.19423 -0.00003 0.02429 -0.01447 0.00985 -2.18438 D20 2.01874 -0.00014 0.02193 -0.01948 0.00249 2.02122 D21 -0.00227 -0.00011 0.02172 -0.02248 -0.00072 -0.00298 D22 -3.12912 -0.00004 0.01478 -0.02035 -0.00554 -3.13466 D23 -0.02805 0.00002 -0.00283 -0.00500 -0.00785 -0.03590 D24 -0.92350 -0.00016 0.00608 0.00414 0.01027 -0.91324 D25 1.19968 -0.00018 0.00571 0.00524 0.01097 1.21064 D26 -3.04750 -0.00024 0.00453 0.00435 0.00891 -3.03859 D27 1.11848 0.00005 0.00872 0.00913 0.01787 1.13635 D28 -3.04152 0.00004 0.00835 0.01023 0.01857 -3.02295 D29 -1.00551 -0.00003 0.00717 0.00933 0.01651 -0.98900 D30 -3.10584 0.00043 0.00761 0.01456 0.02219 -3.08364 D31 -0.98266 0.00041 0.00724 0.01565 0.02290 -0.95976 D32 1.05335 0.00035 0.00606 0.01476 0.02084 1.07419 D33 0.99905 0.00010 -0.00776 0.00009 -0.00770 0.99135 D34 -1.14529 0.00013 -0.01005 0.00240 -0.00765 -1.15294 D35 3.10608 0.00005 -0.01081 0.00123 -0.00960 3.09648 D36 -1.10494 0.00004 -0.00812 -0.00042 -0.00854 -1.11348 D37 3.03391 0.00006 -0.01041 0.00190 -0.00850 3.02542 D38 1.00210 -0.00002 -0.01118 0.00073 -0.01045 0.99165 D39 3.08073 -0.00000 -0.00867 -0.00033 -0.00900 3.07173 D40 0.93640 0.00002 -0.01096 0.00199 -0.00896 0.92744 D41 -1.09542 -0.00006 -0.01172 0.00081 -0.01091 -1.10633 D42 -0.96573 -0.00005 -0.00253 -0.00743 -0.00994 -0.97567 D43 -3.05804 -0.00000 0.00077 -0.00544 -0.00463 -3.06267 D44 1.14797 -0.00010 -0.00220 -0.00819 -0.01040 1.13757 D45 1.17536 -0.00002 -0.00013 -0.00874 -0.00887 1.16649 D46 -0.91695 0.00002 0.00317 -0.00675 -0.00357 -0.92052 D47 -2.99412 -0.00007 0.00020 -0.00950 -0.00933 -3.00346 D48 -3.06040 0.00003 -0.00033 -0.00765 -0.00795 -3.06835 D49 1.13048 0.00008 0.00298 -0.00566 -0.00265 1.12783 D50 -0.94670 -0.00002 0.00000 -0.00841 -0.00842 -0.95511 Item Value Threshold Converged? Maximum Force 0.002154 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.058196 0.001800 NO RMS Displacement 0.014441 0.001200 NO Predicted change in Energy=-4.235198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048086 -0.130755 -0.060323 2 6 0 0.016913 -0.208343 1.412426 3 6 0 1.314462 -0.189385 2.160131 4 6 0 2.159293 1.031648 1.709368 5 6 0 2.295023 1.059261 0.179311 6 6 0 0.927909 1.076764 -0.508688 7 1 0 1.030680 1.016001 -1.595438 8 1 0 0.394643 2.005598 -0.279623 9 1 0 2.881968 0.197942 -0.162381 10 1 0 2.856076 1.957499 -0.099609 11 1 0 1.677623 1.946645 2.070661 12 1 0 3.133558 0.948264 2.196770 13 1 0 1.843195 -1.116392 1.912832 14 17 0 1.042627 -0.216579 3.948830 15 8 0 -1.111261 -0.242738 1.995686 16 1 0 -1.017946 -0.288049 2.984318 17 1 0 0.516878 -1.057879 -0.418611 18 1 0 -0.970266 -0.081734 -0.451951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475121 0.000000 3 C 2.556866 1.497683 0.000000 4 C 2.990013 2.493099 1.551724 0.000000 5 C 2.553877 2.883951 2.538556 1.536314 0.000000 6 C 1.559878 2.484369 2.979120 2.537344 1.530572 7 H 2.153397 3.402057 3.954465 3.492243 2.179488 8 H 2.175361 2.811982 3.408287 2.831723 2.172008 9 H 2.854706 3.294484 2.828633 2.172733 1.096872 10 H 3.499593 3.877881 3.477371 2.148279 1.095175 11 H 3.392944 2.799143 2.168529 1.095335 2.178494 12 H 3.972264 3.415612 2.145856 1.092568 2.187602 13 H 2.843807 2.100063 1.095471 2.180685 2.818281 14 Cl 4.131560 2.735965 1.809441 2.796463 4.171995 15 O 2.363006 1.270493 2.431876 3.521727 4.073965 16 H 3.229706 1.883648 2.475711 3.669052 4.545225 17 H 1.098952 2.079513 2.835548 3.404694 2.828708 18 H 1.092161 2.113399 3.471966 3.962961 3.516031 6 7 8 9 10 6 C 0.000000 7 H 1.093289 0.000000 8 H 1.095251 1.764997 0.000000 9 H 2.170393 2.479948 3.077036 0.000000 10 H 2.158904 2.540865 2.468475 1.760867 0.000000 11 H 2.823439 3.837306 2.678311 3.081377 2.469603 12 H 3.492979 4.336765 3.840851 2.488348 2.523670 13 H 3.392852 4.185122 4.080684 2.667027 3.811122 14 Cl 4.642776 5.679640 4.820557 4.522949 4.940149 15 O 3.488723 4.366750 3.535505 4.560409 4.997106 16 H 4.224944 5.183781 4.231966 5.034604 5.437015 17 H 2.175721 2.439241 3.069064 2.690054 3.829636 18 H 2.224501 2.552718 2.499926 3.873213 4.350116 11 12 13 14 15 11 H 0.000000 12 H 1.769863 0.000000 13 H 3.071566 2.451216 0.000000 14 Cl 2.934328 2.966238 2.365557 0.000000 15 O 3.546392 4.413321 3.082036 2.907695 0.000000 16 H 3.618662 4.402690 3.165495 2.276258 0.994060 17 H 4.070746 4.208544 2.682940 4.478699 3.023925 18 H 4.182010 4.991792 3.818151 4.841157 2.456976 16 17 18 16 H 0.000000 17 H 3.811594 0.000000 18 H 3.442788 1.779204 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493182 1.192223 0.379599 2 6 0 -0.053874 0.978269 0.137531 3 6 0 0.531824 -0.367893 0.433946 4 6 0 -0.297273 -1.467292 -0.281433 5 6 0 -1.789292 -1.323636 0.055470 6 6 0 -2.319988 0.064323 -0.311383 7 1 0 -3.359822 0.186625 0.003367 8 1 0 -2.284094 0.214891 -1.395641 9 1 0 -1.956066 -1.525489 1.120632 10 1 0 -2.342555 -2.085915 -0.503314 11 1 0 -0.135788 -1.384163 -1.361605 12 1 0 0.096251 -2.432792 0.045146 13 1 0 0.478376 -0.511530 1.518643 14 17 0 2.285967 -0.432498 -0.005243 15 8 0 0.627633 1.929986 -0.356368 16 1 0 1.580768 1.678165 -0.483937 17 1 0 -1.647404 1.124444 1.465563 18 1 0 -1.781452 2.192379 0.048837 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7249858 1.3468360 0.9649255 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.6244684045 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.493182 1.192223 0.379599 2 C 2 1.9255 1.100 -0.053874 0.978269 0.137531 3 C 3 1.9255 1.100 0.531824 -0.367893 0.433946 4 C 4 1.9255 1.100 -0.297273 -1.467292 -0.281433 5 C 5 1.9255 1.100 -1.789292 -1.323636 0.055470 6 C 6 1.9255 1.100 -2.319988 0.064323 -0.311383 7 H 7 1.4430 1.100 -3.359822 0.186625 0.003367 8 H 8 1.4430 1.100 -2.284094 0.214891 -1.395641 9 H 9 1.4430 1.100 -1.956066 -1.525489 1.120632 10 H 10 1.4430 1.100 -2.342555 -2.085915 -0.503314 11 H 11 1.4430 1.100 -0.135788 -1.384163 -1.361605 12 H 12 1.4430 1.100 0.096251 -2.432792 0.045146 13 H 13 1.4430 1.100 0.478376 -0.511530 1.518643 14 Cl 14 1.9735 1.100 2.285967 -0.432498 -0.005243 15 O 15 1.7500 1.100 0.627633 1.929986 -0.356368 16 H 16 1.4430 1.100 1.580768 1.678165 -0.483937 17 H 17 1.4430 1.100 -1.647404 1.124444 1.465563 18 H 18 1.4430 1.100 -1.781452 2.192379 0.048837 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.24D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556923/Gau-21776.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000284 0.000451 0.000855 Ang= -0.12 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5451312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1344. Iteration 1 A*A^-1 deviation from orthogonality is 1.45D-15 for 1342 1257. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1344. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 976 253. Error on total polarization charges = 0.00694 SCF Done: E(RB3LYP) = -769.896299905 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0058 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 -0.000504880 0.000678093 0.000335883 2 6 0.000178051 -0.000472707 0.000031509 3 6 -0.000841148 0.000010906 0.000355674 4 6 0.000293883 0.000252921 -0.000171465 5 6 0.000004830 0.000029202 0.000165364 6 6 0.000107955 -0.000039058 -0.000468782 7 1 -0.000115813 0.000200501 0.000176021 8 1 -0.000014071 -0.000025915 0.000006498 9 1 -0.000170808 0.000048254 0.000037632 10 1 0.000042625 -0.000112343 0.000164833 11 1 0.000053616 -0.000255512 0.000057029 12 1 0.000016095 0.000153139 -0.000051774 13 1 0.000030023 0.000121141 -0.000070039 14 17 0.000291400 -0.000141870 -0.000047828 15 8 -0.000182929 -0.000418330 -0.000045735 16 1 0.000334223 0.000406005 -0.000570165 17 1 0.000215000 -0.000443429 -0.000177467 18 1 0.000261947 0.000009002 0.000272813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841148 RMS 0.000271281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000715485 RMS 0.000164662 Search for a local minimum. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -3.72D-05 DEPred=-4.24D-05 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.9917D+00 3.6679D-01 Trust test= 8.79D-01 RLast= 1.22D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00246 0.00499 0.00565 0.01482 0.02212 Eigenvalues --- 0.02465 0.03418 0.03995 0.04302 0.04633 Eigenvalues --- 0.04872 0.04963 0.05497 0.05927 0.06097 Eigenvalues --- 0.06950 0.07587 0.07995 0.08136 0.08237 Eigenvalues --- 0.08492 0.09535 0.11216 0.12104 0.14390 Eigenvalues --- 0.15643 0.16455 0.18605 0.22278 0.24001 Eigenvalues --- 0.25434 0.26279 0.27927 0.28216 0.28712 Eigenvalues --- 0.28893 0.31791 0.31885 0.31900 0.31967 Eigenvalues --- 0.31994 0.32007 0.32064 0.32322 0.32723 Eigenvalues --- 0.35260 0.43779 0.98169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-2.00404556D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91698 0.11538 -0.03236 Iteration 1 RMS(Cart)= 0.00218148 RMS(Int)= 0.00000862 Iteration 2 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78757 -0.00033 0.00001 -0.00042 -0.00041 2.78716 R2 2.94774 0.00008 -0.00039 0.00069 0.00029 2.94803 R3 2.07672 0.00053 -0.00001 0.00126 0.00125 2.07797 R4 2.06389 -0.00034 0.00011 -0.00093 -0.00082 2.06307 R5 2.83021 -0.00011 0.00026 -0.00014 0.00012 2.83033 R6 2.40088 -0.00040 -0.00028 0.00005 -0.00023 2.40065 R7 2.93233 0.00022 -0.00016 0.00064 0.00048 2.93281 R8 2.07014 -0.00009 0.00004 -0.00033 -0.00029 2.06985 R9 3.41935 -0.00008 0.00007 -0.00024 -0.00017 3.41918 R10 2.90321 -0.00014 0.00009 -0.00075 -0.00066 2.90255 R11 2.06988 -0.00022 0.00001 -0.00050 -0.00048 2.06940 R12 2.06465 -0.00002 0.00000 0.00001 0.00001 2.06466 R13 2.89236 0.00008 0.00018 -0.00021 -0.00003 2.89233 R14 2.07279 -0.00012 0.00005 -0.00033 -0.00028 2.07251 R15 2.06958 -0.00012 -0.00001 -0.00025 -0.00026 2.06932 R16 2.06602 -0.00018 0.00001 -0.00041 -0.00040 2.06562 R17 2.06973 -0.00004 0.00001 -0.00006 -0.00005 2.06968 R18 1.87850 -0.00055 0.00012 -0.00080 -0.00068 1.87782 A1 1.91730 0.00012 0.00056 0.00000 0.00057 1.91786 A2 1.86517 -0.00005 -0.00046 0.00063 0.00017 1.86534 A3 1.91842 -0.00013 -0.00018 -0.00094 -0.00111 1.91730 A4 1.89521 0.00001 0.00031 -0.00021 0.00010 1.89531 A5 1.96937 0.00002 0.00017 -0.00015 0.00002 1.96938 A6 1.89517 0.00003 -0.00044 0.00074 0.00029 1.89546 A7 2.07084 0.00009 0.00003 0.00079 0.00081 2.07165 A8 2.06978 -0.00026 -0.00032 -0.00104 -0.00137 2.06841 A9 2.14179 0.00017 0.00028 0.00023 0.00050 2.14230 A10 1.91413 0.00003 0.00011 0.00058 0.00069 1.91482 A11 1.86998 -0.00010 -0.00031 -0.00064 -0.00095 1.86903 A12 1.94247 0.00034 0.00051 0.00204 0.00255 1.94502 A13 1.91508 -0.00011 -0.00031 -0.00166 -0.00198 1.91310 A14 1.96144 -0.00012 0.00024 0.00008 0.00031 1.96175 A15 1.85767 -0.00005 -0.00028 -0.00054 -0.00082 1.85684 A16 1.93003 -0.00008 -0.00025 -0.00031 -0.00055 1.92947 A17 1.89874 -0.00004 0.00007 -0.00062 -0.00055 1.89819 A18 1.87114 0.00011 0.00018 0.00062 0.00080 1.87194 A19 1.93087 0.00010 0.00002 0.00066 0.00069 1.93155 A20 1.94645 -0.00004 -0.00000 -0.00010 -0.00010 1.94635 A21 1.88466 -0.00005 -0.00002 -0.00027 -0.00029 1.88437 A22 1.94869 0.00013 0.00012 -0.00030 -0.00018 1.94851 A23 1.92134 -0.00000 -0.00008 -0.00011 -0.00019 1.92115 A24 1.88983 -0.00015 0.00002 -0.00054 -0.00052 1.88930 A25 1.92507 -0.00008 0.00007 -0.00070 -0.00063 1.92445 A26 1.91105 0.00007 -0.00006 0.00130 0.00124 1.91229 A27 1.86562 0.00004 -0.00007 0.00039 0.00032 1.86594 A28 1.94522 -0.00017 0.00031 -0.00126 -0.00095 1.94427 A29 1.87100 0.00007 0.00016 0.00051 0.00067 1.87167 A30 1.89838 0.00004 -0.00005 -0.00026 -0.00031 1.89807 A31 1.94144 0.00013 -0.00020 0.00152 0.00132 1.94276 A32 1.92898 0.00001 -0.00013 -0.00012 -0.00025 1.92873 A33 1.87632 -0.00008 -0.00009 -0.00037 -0.00046 1.87586 A34 1.95460 -0.00072 -0.00027 -0.00291 -0.00318 1.95142 D1 -0.89269 0.00001 0.00130 0.00138 0.00268 -0.89001 D2 2.20784 -0.00006 0.00065 0.00070 0.00135 2.20919 D3 1.16016 0.00006 0.00170 0.00149 0.00319 1.16335 D4 -2.02250 -0.00001 0.00105 0.00081 0.00186 -2.02064 D5 -3.06963 -0.00000 0.00082 0.00222 0.00304 -3.06659 D6 0.03090 -0.00008 0.00017 0.00154 0.00171 0.03260 D7 0.88451 -0.00005 -0.00139 0.00155 0.00016 0.88467 D8 3.01278 0.00005 -0.00134 0.00299 0.00165 3.01443 D9 -1.24651 0.00002 -0.00139 0.00269 0.00131 -1.24520 D10 -1.14957 -0.00006 -0.00132 0.00091 -0.00041 -1.14997 D11 0.97871 0.00004 -0.00127 0.00235 0.00108 0.97979 D12 3.00261 0.00000 -0.00132 0.00206 0.00074 3.00334 D13 3.03174 -0.00012 -0.00108 0.00023 -0.00085 3.03089 D14 -1.12317 -0.00002 -0.00103 0.00167 0.00063 -1.12254 D15 0.90073 -0.00005 -0.00108 0.00137 0.00029 0.90102 D16 0.91436 -0.00012 -0.00031 -0.00310 -0.00340 0.91095 D17 -1.16323 0.00005 0.00019 -0.00106 -0.00087 -1.16410 D18 3.09575 -0.00001 0.00044 -0.00113 -0.00068 3.09507 D19 -2.18438 -0.00004 0.00039 -0.00235 -0.00197 -2.18635 D20 2.02122 0.00014 0.00088 -0.00031 0.00057 2.02179 D21 -0.00298 0.00007 0.00114 -0.00038 0.00075 -0.00223 D22 -3.13466 0.00041 0.00119 0.00925 0.01044 -3.12422 D23 -0.03590 0.00033 0.00051 0.00854 0.00905 -0.02685 D24 -0.91324 0.00017 -0.00055 0.00161 0.00106 -0.91218 D25 1.21064 0.00022 -0.00063 0.00183 0.00121 1.21185 D26 -3.03859 0.00020 -0.00052 0.00153 0.00101 -3.03758 D27 1.13635 -0.00000 -0.00105 0.00019 -0.00086 1.13550 D28 -3.02295 0.00005 -0.00113 0.00042 -0.00071 -3.02366 D29 -0.98900 0.00003 -0.00102 0.00011 -0.00090 -0.98990 D30 -3.08364 -0.00021 -0.00147 -0.00153 -0.00299 -3.08663 D31 -0.95976 -0.00016 -0.00154 -0.00130 -0.00284 -0.96261 D32 1.07419 -0.00018 -0.00143 -0.00161 -0.00304 1.07115 D33 0.99135 -0.00001 0.00025 0.00180 0.00206 0.99341 D34 -1.15294 0.00001 0.00014 0.00298 0.00312 -1.14982 D35 3.09648 0.00005 0.00026 0.00288 0.00314 3.09962 D36 -1.11348 0.00002 0.00031 0.00235 0.00266 -1.11082 D37 3.02542 0.00004 0.00019 0.00353 0.00372 3.02914 D38 0.99165 0.00009 0.00031 0.00343 0.00374 0.99539 D39 3.07173 0.00004 0.00032 0.00231 0.00262 3.07435 D40 0.92744 0.00006 0.00020 0.00349 0.00369 0.93113 D41 -1.10633 0.00011 0.00032 0.00339 0.00371 -1.10262 D42 -0.97567 -0.00001 0.00070 -0.00335 -0.00265 -0.97832 D43 -3.06267 -0.00007 0.00042 -0.00417 -0.00375 -3.06642 D44 1.13757 -0.00007 0.00075 -0.00461 -0.00386 1.13371 D45 1.16649 0.00001 0.00073 -0.00420 -0.00347 1.16302 D46 -0.92052 -0.00005 0.00045 -0.00502 -0.00456 -0.92508 D47 -3.00346 -0.00004 0.00078 -0.00546 -0.00467 -3.00813 D48 -3.06835 0.00004 0.00064 -0.00335 -0.00270 -3.07106 D49 1.12783 -0.00001 0.00037 -0.00417 -0.00380 1.12403 D50 -0.95511 -0.00001 0.00070 -0.00461 -0.00391 -0.95902 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.008261 0.001800 NO RMS Displacement 0.002183 0.001200 NO Predicted change in Energy=-1.001772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048235 -0.130906 -0.060596 2 6 0 0.017106 -0.210277 1.411840 3 6 0 1.313953 -0.188564 2.160816 4 6 0 2.158783 1.032531 1.709346 5 6 0 2.294822 1.058115 0.179631 6 6 0 0.927763 1.077235 -0.508399 7 1 0 1.029140 1.018895 -1.595201 8 1 0 0.394744 2.005625 -0.277097 9 1 0 2.879328 0.194823 -0.160790 10 1 0 2.858457 1.954481 -0.099564 11 1 0 1.676396 1.947148 2.069865 12 1 0 3.133057 0.950646 2.196995 13 1 0 1.844260 -1.114358 1.913023 14 17 0 1.045077 -0.217406 3.949844 15 8 0 -1.111733 -0.247001 1.993399 16 1 0 -1.016743 -0.283677 2.981866 17 1 0 0.516969 -1.058249 -0.420429 18 1 0 -0.970156 -0.081292 -0.450838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474902 0.000000 3 C 2.557349 1.497748 0.000000 4 C 2.990099 2.493965 1.551978 0.000000 5 C 2.553162 2.883600 2.537992 1.535965 0.000000 6 C 1.560033 2.484814 2.979278 2.536888 1.530556 7 H 2.153888 3.402554 3.955596 3.492321 2.180256 8 H 2.175249 2.811643 3.406293 2.829258 2.171790 9 H 2.851530 3.290833 2.826170 2.172176 1.096725 10 H 3.499673 3.878633 3.476701 2.147484 1.095037 11 H 3.392357 2.800129 2.168157 1.095078 2.178490 12 H 3.972732 3.416630 2.146682 1.092573 2.187223 13 H 2.843950 2.099294 1.095317 2.179344 2.815545 14 Cl 4.133377 2.738292 1.809351 2.796877 4.171730 15 O 2.361758 1.270369 2.432159 3.523375 4.074028 16 H 3.227087 1.881280 2.472916 3.665471 4.540858 17 H 1.099616 2.079935 2.838021 3.406296 2.828397 18 H 1.091729 2.112082 3.471224 3.961976 3.515085 6 7 8 9 10 6 C 0.000000 7 H 1.093078 0.000000 8 H 1.095225 1.764509 0.000000 9 H 2.169812 2.481899 3.076636 0.000000 10 H 2.159696 2.541388 2.470631 1.760847 0.000000 11 H 2.822171 3.835793 2.674750 3.081154 2.470576 12 H 3.492635 4.337266 3.838290 2.488936 2.521363 13 H 3.392098 4.186027 4.078237 2.661958 3.807476 14 Cl 4.643898 5.681217 4.819942 4.520147 4.939954 15 O 3.488860 4.366221 3.535386 4.556787 4.998943 16 H 4.220798 5.179950 4.225404 5.028381 5.433391 17 H 2.176414 2.440683 3.069659 2.686697 3.829108 18 H 2.224319 2.552874 2.499672 3.870257 4.350408 11 12 13 14 15 11 H 0.000000 12 H 1.769474 0.000000 13 H 3.070113 2.450689 0.000000 14 Cl 2.935674 2.965887 2.364711 0.000000 15 O 3.548775 4.415207 3.081665 2.912109 0.000000 16 H 3.614045 4.400047 3.165089 2.278700 0.993698 17 H 4.071640 4.210758 2.685116 4.481652 3.022807 18 H 4.180042 4.991220 3.817853 4.842076 2.453936 16 17 18 16 H 0.000000 17 H 3.811541 0.000000 18 H 3.438981 1.779581 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494944 1.190761 0.378768 2 6 0 -0.055308 0.979045 0.138018 3 6 0 0.532786 -0.366640 0.432175 4 6 0 -0.295887 -1.467497 -0.282004 5 6 0 -1.787142 -1.325163 0.057241 6 6 0 -2.320174 0.061284 -0.311868 7 1 0 -3.360576 0.183015 0.000486 8 1 0 -2.282635 0.210617 -1.396216 9 1 0 -1.951298 -1.523770 1.123269 10 1 0 -2.339691 -2.090280 -0.498089 11 1 0 -0.135488 -1.384023 -1.362051 12 1 0 0.098832 -2.432803 0.043720 13 1 0 0.478987 -0.511319 1.516561 14 17 0 2.287293 -0.431619 -0.005127 15 8 0 0.623837 1.932945 -0.354602 16 1 0 1.574714 1.677889 -0.489565 17 1 0 -1.650098 1.123986 1.465333 18 1 0 -1.783413 2.189904 0.046547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7229879 1.3466470 0.9644575 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.5813030629 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.494944 1.190761 0.378768 2 C 2 1.9255 1.100 -0.055308 0.979045 0.138018 3 C 3 1.9255 1.100 0.532786 -0.366640 0.432175 4 C 4 1.9255 1.100 -0.295887 -1.467497 -0.282004 5 C 5 1.9255 1.100 -1.787142 -1.325163 0.057241 6 C 6 1.9255 1.100 -2.320174 0.061284 -0.311868 7 H 7 1.4430 1.100 -3.360576 0.183015 0.000486 8 H 8 1.4430 1.100 -2.282635 0.210617 -1.396216 9 H 9 1.4430 1.100 -1.951298 -1.523770 1.123269 10 H 10 1.4430 1.100 -2.339691 -2.090280 -0.498089 11 H 11 1.4430 1.100 -0.135488 -1.384023 -1.362051 12 H 12 1.4430 1.100 0.098832 -2.432803 0.043720 13 H 13 1.4430 1.100 0.478987 -0.511319 1.516561 14 Cl 14 1.9735 1.100 2.287293 -0.431619 -0.005127 15 O 15 1.7500 1.100 0.623837 1.932945 -0.354602 16 H 16 1.4430 1.100 1.574714 1.677889 -0.489565 17 H 17 1.4430 1.100 -1.650098 1.123986 1.465333 18 H 18 1.4430 1.100 -1.783413 2.189904 0.046547 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.24D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556923/Gau-21776.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000065 -0.000039 -0.000548 Ang= 0.06 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= 5467500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1348. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 1344 1275. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1347. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 959 218. Error on total polarization charges = 0.00694 SCF Done: E(RB3LYP) = -769.896309886 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0058 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 0.000025607 0.000119922 0.000073171 2 6 0.000381330 -0.000100766 -0.000146988 3 6 -0.000470249 0.000006215 0.000186834 4 6 0.000135580 0.000090750 -0.000019960 5 6 -0.000056109 0.000066001 0.000069456 6 6 0.000019489 -0.000004710 -0.000115123 7 1 -0.000040928 0.000088527 0.000068404 8 1 -0.000025547 0.000010736 0.000004421 9 1 -0.000037517 0.000021157 -0.000014141 10 1 0.000030129 -0.000033336 0.000045746 11 1 0.000008893 -0.000065096 0.000047989 12 1 -0.000019490 0.000052596 -0.000031285 13 1 0.000015326 -0.000057402 -0.000098394 14 17 -0.000014730 -0.000048154 -0.000224741 15 8 0.000020607 -0.000010233 0.000357255 16 1 -0.000024105 -0.000043991 -0.000192119 17 1 0.000033639 -0.000069909 -0.000108047 18 1 0.000018075 -0.000022308 0.000097522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470249 RMS 0.000121747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412129 RMS 0.000065451 Search for a local minimum. Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -9.98D-06 DEPred=-1.00D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 1.9917D+00 6.9883D-02 Trust test= 9.96D-01 RLast= 2.33D-02 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00258 0.00483 0.00553 0.01497 0.02210 Eigenvalues --- 0.02463 0.03523 0.04113 0.04234 0.04633 Eigenvalues --- 0.04863 0.04969 0.05498 0.05989 0.06154 Eigenvalues --- 0.06926 0.07595 0.07991 0.08132 0.08176 Eigenvalues --- 0.08453 0.09408 0.11142 0.12115 0.14459 Eigenvalues --- 0.16319 0.16461 0.18569 0.22326 0.23547 Eigenvalues --- 0.25635 0.26342 0.27926 0.28266 0.28452 Eigenvalues --- 0.28836 0.31884 0.31897 0.31939 0.31987 Eigenvalues --- 0.32006 0.32024 0.32124 0.32523 0.33214 Eigenvalues --- 0.36958 0.41849 0.99529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-2.27905425D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26334 -0.24487 -0.02896 0.01048 Iteration 1 RMS(Cart)= 0.00093177 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78716 -0.00008 -0.00010 -0.00027 -0.00037 2.78679 R2 2.94803 0.00002 0.00014 -0.00007 0.00007 2.94811 R3 2.07797 0.00012 0.00035 0.00008 0.00043 2.07840 R4 2.06307 -0.00005 -0.00024 0.00005 -0.00019 2.06288 R5 2.83033 -0.00041 -0.00004 -0.00116 -0.00120 2.82913 R6 2.40065 0.00010 -0.00000 -0.00004 -0.00004 2.40061 R7 2.93281 0.00011 0.00016 0.00031 0.00047 2.93328 R8 2.06985 0.00006 -0.00008 0.00028 0.00020 2.07005 R9 3.41918 -0.00021 -0.00007 -0.00074 -0.00081 3.41837 R10 2.90255 -0.00001 -0.00019 0.00002 -0.00017 2.90238 R11 2.06940 -0.00004 -0.00013 -0.00002 -0.00015 2.06925 R12 2.06466 -0.00004 -0.00000 -0.00011 -0.00011 2.06456 R13 2.89233 0.00003 -0.00004 0.00007 0.00003 2.89236 R14 2.07251 -0.00001 -0.00009 0.00005 -0.00004 2.07247 R15 2.06932 -0.00004 -0.00007 -0.00005 -0.00012 2.06920 R16 2.06562 -0.00006 -0.00011 -0.00011 -0.00022 2.06540 R17 2.06968 -0.00000 -0.00001 0.00001 -0.00001 2.06967 R18 1.87782 -0.00019 -0.00022 -0.00028 -0.00050 1.87732 A1 1.91786 0.00003 0.00005 0.00013 0.00018 1.91805 A2 1.86534 0.00001 0.00014 0.00037 0.00051 1.86585 A3 1.91730 -0.00007 -0.00029 -0.00066 -0.00094 1.91636 A4 1.89531 -0.00001 -0.00002 0.00005 0.00002 1.89533 A5 1.96938 0.00004 -0.00002 0.00041 0.00038 1.96976 A6 1.89546 -0.00001 0.00015 -0.00029 -0.00014 1.89532 A7 2.07165 0.00007 0.00022 0.00054 0.00076 2.07241 A8 2.06841 0.00013 -0.00028 0.00019 -0.00009 2.06832 A9 2.14230 -0.00019 0.00006 -0.00079 -0.00073 2.14156 A10 1.91482 0.00006 0.00016 0.00019 0.00035 1.91517 A11 1.86903 -0.00006 -0.00019 -0.00034 -0.00053 1.86850 A12 1.94502 -0.00006 0.00056 -0.00046 0.00010 1.94511 A13 1.91310 -0.00002 -0.00046 -0.00004 -0.00050 1.91260 A14 1.96175 0.00004 0.00004 0.00026 0.00029 1.96204 A15 1.85684 0.00003 -0.00015 0.00037 0.00022 1.85707 A16 1.92947 -0.00006 -0.00011 -0.00031 -0.00042 1.92905 A17 1.89819 0.00000 -0.00016 -0.00011 -0.00027 1.89792 A18 1.87194 0.00005 0.00019 0.00037 0.00055 1.87249 A19 1.93155 0.00003 0.00018 0.00019 0.00038 1.93193 A20 1.94635 0.00001 -0.00003 -0.00001 -0.00004 1.94631 A21 1.88437 -0.00002 -0.00007 -0.00012 -0.00020 1.88418 A22 1.94851 -0.00000 -0.00007 0.00015 0.00008 1.94859 A23 1.92115 0.00003 -0.00004 -0.00021 -0.00025 1.92089 A24 1.88930 -0.00003 -0.00014 0.00019 0.00005 1.88936 A25 1.92445 -0.00002 -0.00019 -0.00040 -0.00059 1.92386 A26 1.91229 0.00004 0.00035 0.00051 0.00086 1.91315 A27 1.86594 -0.00001 0.00010 -0.00024 -0.00014 1.86581 A28 1.94427 -0.00007 -0.00032 -0.00044 -0.00076 1.94351 A29 1.87167 0.00001 0.00016 0.00012 0.00027 1.87194 A30 1.89807 0.00003 -0.00007 0.00003 -0.00004 1.89803 A31 1.94276 0.00006 0.00039 0.00020 0.00058 1.94334 A32 1.92873 0.00000 -0.00004 0.00026 0.00021 1.92895 A33 1.87586 -0.00003 -0.00011 -0.00016 -0.00026 1.87560 A34 1.95142 0.00003 -0.00078 0.00141 0.00063 1.95205 D1 -0.89001 -0.00000 0.00050 0.00040 0.00090 -0.88911 D2 2.20919 -0.00001 0.00038 -0.00111 -0.00074 2.20845 D3 1.16335 0.00000 0.00058 0.00074 0.00132 1.16467 D4 -2.02064 -0.00001 0.00046 -0.00077 -0.00032 -2.02096 D5 -3.06659 -0.00003 0.00069 0.00025 0.00094 -3.06565 D6 0.03260 -0.00004 0.00057 -0.00126 -0.00070 0.03191 D7 0.88467 -0.00002 0.00028 -0.00017 0.00011 0.88478 D8 3.01443 0.00001 0.00066 -0.00012 0.00054 3.01497 D9 -1.24520 0.00000 0.00059 -0.00023 0.00036 -1.24484 D10 -1.14997 -0.00005 0.00009 -0.00072 -0.00062 -1.15059 D11 0.97979 -0.00001 0.00048 -0.00067 -0.00019 0.97960 D12 3.00334 -0.00002 0.00040 -0.00077 -0.00037 3.00297 D13 3.03089 -0.00006 -0.00007 -0.00064 -0.00071 3.03018 D14 -1.12254 -0.00002 0.00032 -0.00059 -0.00027 -1.12281 D15 0.90102 -0.00003 0.00024 -0.00070 -0.00046 0.90056 D16 0.91095 -0.00003 -0.00086 -0.00064 -0.00151 0.90945 D17 -1.16410 -0.00000 -0.00029 -0.00050 -0.00079 -1.16489 D18 3.09507 0.00003 -0.00030 -0.00050 -0.00080 3.09427 D19 -2.18635 -0.00002 -0.00073 0.00091 0.00018 -2.18616 D20 2.02179 0.00000 -0.00016 0.00105 0.00090 2.02269 D21 -0.00223 0.00003 -0.00016 0.00105 0.00089 -0.00134 D22 -3.12422 -0.00000 0.00241 -0.00177 0.00064 -3.12358 D23 -0.02685 -0.00000 0.00228 -0.00331 -0.00102 -0.02787 D24 -0.91218 0.00003 0.00037 0.00046 0.00083 -0.91134 D25 1.21185 0.00003 0.00043 0.00043 0.00086 1.21271 D26 -3.03758 0.00003 0.00036 0.00042 0.00078 -3.03680 D27 1.13550 -0.00001 -0.00004 0.00014 0.00010 1.13560 D28 -3.02366 -0.00002 0.00002 0.00011 0.00013 -3.02353 D29 -0.98990 -0.00002 -0.00005 0.00010 0.00005 -0.98985 D30 -3.08663 0.00004 -0.00050 0.00074 0.00024 -3.08640 D31 -0.96261 0.00004 -0.00044 0.00071 0.00026 -0.96234 D32 1.07115 0.00003 -0.00051 0.00070 0.00019 1.07134 D33 0.99341 -0.00002 0.00052 0.00024 0.00077 0.99418 D34 -1.14982 -0.00000 0.00084 0.00081 0.00165 -1.14817 D35 3.09962 0.00001 0.00082 0.00110 0.00192 3.10155 D36 -1.11082 0.00000 0.00067 0.00047 0.00114 -1.10969 D37 3.02914 0.00002 0.00099 0.00103 0.00202 3.03115 D38 0.99539 0.00003 0.00097 0.00132 0.00229 0.99768 D39 3.07435 0.00001 0.00066 0.00050 0.00116 3.07551 D40 0.93113 0.00002 0.00098 0.00106 0.00204 0.93317 D41 -1.10262 0.00004 0.00096 0.00135 0.00231 -1.10030 D42 -0.97832 -0.00002 -0.00084 -0.00046 -0.00130 -0.97962 D43 -3.06642 -0.00003 -0.00108 -0.00044 -0.00153 -3.06795 D44 1.13371 -0.00003 -0.00117 -0.00054 -0.00171 1.13200 D45 1.16302 -0.00001 -0.00107 -0.00091 -0.00199 1.16103 D46 -0.92508 -0.00001 -0.00132 -0.00090 -0.00222 -0.92730 D47 -3.00813 -0.00001 -0.00141 -0.00100 -0.00240 -3.01053 D48 -3.07106 -0.00001 -0.00085 -0.00113 -0.00199 -3.07305 D49 1.12403 -0.00001 -0.00110 -0.00112 -0.00222 1.12181 D50 -0.95902 -0.00001 -0.00119 -0.00122 -0.00240 -0.96143 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.003149 0.001800 NO RMS Displacement 0.000932 0.001200 YES Predicted change in Energy=-1.139221D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048643 -0.130919 -0.060680 2 6 0 0.017846 -0.211009 1.411527 3 6 0 1.313665 -0.188146 2.160977 4 6 0 2.158774 1.033009 1.709334 5 6 0 2.294703 1.057747 0.179686 6 6 0 0.927648 1.077699 -0.508358 7 1 0 1.028393 1.020334 -1.595155 8 1 0 0.394517 2.005813 -0.276221 9 1 0 2.877704 0.193242 -0.160175 10 1 0 2.860061 1.952815 -0.099942 11 1 0 1.676214 1.947493 2.069719 12 1 0 3.133072 0.951710 2.196906 13 1 0 1.844472 -1.113813 1.913310 14 17 0 1.043947 -0.216855 3.949449 15 8 0 -1.110901 -0.247567 1.993231 16 1 0 -1.016430 -0.284189 2.981484 17 1 0 0.517252 -1.058138 -0.421690 18 1 0 -0.970119 -0.081459 -0.449691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474705 0.000000 3 C 2.557209 1.497113 0.000000 4 C 2.990039 2.493962 1.552227 0.000000 5 C 2.552545 2.882924 2.537754 1.535875 0.000000 6 C 1.560072 2.484848 2.979383 2.536893 1.530569 7 H 2.154045 3.402580 3.956050 3.492502 2.180597 8 H 2.175249 2.811525 3.405616 2.828670 2.171954 9 H 2.849309 3.288230 2.824787 2.171896 1.096707 10 H 3.499652 3.878771 3.476609 2.147399 1.094974 11 H 3.392253 2.800453 2.168115 1.094999 2.178624 12 H 3.972718 3.416632 2.147278 1.092517 2.187072 13 H 2.843892 2.098429 1.095424 2.179274 2.814930 14 Cl 4.132693 2.737511 1.808923 2.796983 4.171344 15 O 2.361504 1.270349 2.431089 3.522960 4.073196 16 H 3.226861 1.881448 2.472206 3.665419 4.540315 17 H 1.099844 2.080316 2.839248 3.407162 2.828065 18 H 1.091627 2.111158 3.470250 3.961489 3.514678 6 7 8 9 10 6 C 0.000000 7 H 1.092963 0.000000 8 H 1.095222 1.764243 0.000000 9 H 2.169381 2.482579 3.076540 0.000000 10 H 2.160290 2.541691 2.472406 1.760692 0.000000 11 H 2.821945 3.835439 2.673870 3.081137 2.471629 12 H 3.492596 4.337524 3.837600 2.489241 2.520368 13 H 3.392310 4.186872 4.077803 2.659944 3.806417 14 Cl 4.643429 5.680978 4.818536 4.518833 4.939970 15 O 3.488547 4.365853 3.534744 4.554167 4.999160 16 H 4.220566 5.179644 4.224633 5.026156 5.433834 17 H 2.176634 2.440970 3.069856 2.684413 3.828592 18 H 2.224547 2.553446 2.499805 3.868464 4.350963 11 12 13 14 15 11 H 0.000000 12 H 1.769236 0.000000 13 H 3.069914 2.450980 0.000000 14 Cl 2.935566 2.966714 2.364579 0.000000 15 O 3.548542 4.414868 3.080747 2.910515 0.000000 16 H 3.614146 4.400157 3.164496 2.277420 0.993433 17 H 4.072361 4.211775 2.686417 4.482412 3.023202 18 H 4.179371 4.990800 3.817256 4.840167 2.452606 16 17 18 16 H 0.000000 17 H 3.812187 0.000000 18 H 3.437470 1.779594 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494594 1.190936 0.378378 2 6 0 -0.055062 0.978612 0.138747 3 6 0 0.532793 -0.366673 0.431975 4 6 0 -0.296353 -1.467759 -0.281844 5 6 0 -1.787320 -1.324427 0.057838 6 6 0 -2.320052 0.061791 -0.312618 7 1 0 -3.360642 0.184257 -0.001584 8 1 0 -2.281411 0.210754 -1.396973 9 1 0 -1.950711 -1.520896 1.124360 10 1 0 -2.340298 -2.090657 -0.495403 11 1 0 -0.135839 -1.384508 -1.361810 12 1 0 0.097762 -2.433279 0.043788 13 1 0 0.478819 -0.511463 1.516445 14 17 0 2.286858 -0.431570 -0.005345 15 8 0 0.624569 1.931934 -0.354269 16 1 0 1.575211 1.677008 -0.489184 17 1 0 -1.651088 1.124902 1.465027 18 1 0 -1.781413 2.190224 0.045499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7242551 1.3469080 0.9647431 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.6400358082 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.494594 1.190936 0.378378 2 C 2 1.9255 1.100 -0.055062 0.978612 0.138747 3 C 3 1.9255 1.100 0.532793 -0.366673 0.431975 4 C 4 1.9255 1.100 -0.296353 -1.467759 -0.281844 5 C 5 1.9255 1.100 -1.787320 -1.324427 0.057838 6 C 6 1.9255 1.100 -2.320052 0.061791 -0.312618 7 H 7 1.4430 1.100 -3.360642 0.184257 -0.001584 8 H 8 1.4430 1.100 -2.281411 0.210754 -1.396973 9 H 9 1.4430 1.100 -1.950711 -1.520896 1.124360 10 H 10 1.4430 1.100 -2.340298 -2.090657 -0.495403 11 H 11 1.4430 1.100 -0.135839 -1.384508 -1.361810 12 H 12 1.4430 1.100 0.097762 -2.433279 0.043788 13 H 13 1.4430 1.100 0.478819 -0.511463 1.516445 14 Cl 14 1.9735 1.100 2.286858 -0.431570 -0.005345 15 O 15 1.7500 1.100 0.624569 1.931934 -0.354269 16 H 16 1.4430 1.100 1.575211 1.677008 -0.489184 17 H 17 1.4430 1.100 -1.651088 1.124902 1.465027 18 H 18 1.4430 1.100 -1.781413 2.190224 0.045499 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.23D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556923/Gau-21776.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000073 0.000013 0.000110 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= 5475603. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1339 1236. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1348 1259. Error on total polarization charges = 0.00693 SCF Done: E(RB3LYP) = -769.896310973 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0058 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 0.000050543 -0.000062807 -0.000083879 2 6 0.000223098 0.000153122 -0.000008278 3 6 -0.000049248 -0.000126458 0.000129745 4 6 0.000019298 0.000022656 -0.000025406 5 6 -0.000041170 0.000029556 0.000019173 6 6 -0.000020522 0.000020005 0.000049101 7 1 0.000002207 0.000040084 0.000006914 8 1 -0.000016673 0.000022147 0.000020953 9 1 0.000013868 0.000025413 -0.000024548 10 1 -0.000003254 0.000023654 0.000012309 11 1 -0.000015325 -0.000005483 0.000031359 12 1 -0.000007562 -0.000015383 -0.000000087 13 1 0.000033666 -0.000016938 -0.000047378 14 17 0.000024375 -0.000040349 -0.000074288 15 8 -0.000216137 -0.000085061 0.000049811 16 1 0.000048824 -0.000041483 -0.000009386 17 1 -0.000021352 0.000059522 -0.000040441 18 1 -0.000024638 -0.000002199 -0.000005675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223098 RMS 0.000063048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189697 RMS 0.000025541 Search for a local minimum. Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -1.09D-06 DEPred=-1.14D-06 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 9.47D-03 DXNew= 1.9917D+00 2.8412D-02 Trust test= 9.54D-01 RLast= 9.47D-03 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 1 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00258 0.00488 0.00562 0.01603 0.02214 Eigenvalues --- 0.02439 0.03530 0.04105 0.04240 0.04660 Eigenvalues --- 0.04833 0.04973 0.05481 0.06025 0.06088 Eigenvalues --- 0.06967 0.07558 0.07898 0.08030 0.08148 Eigenvalues --- 0.08383 0.09322 0.10941 0.12101 0.14453 Eigenvalues --- 0.16273 0.16855 0.18201 0.22328 0.23164 Eigenvalues --- 0.25614 0.26288 0.27927 0.28335 0.28428 Eigenvalues --- 0.29201 0.31880 0.31892 0.31911 0.31985 Eigenvalues --- 0.32007 0.32040 0.32087 0.32546 0.34115 Eigenvalues --- 0.37056 0.41122 0.99618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-3.88844772D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82158 0.25334 -0.05663 -0.03360 0.01531 Iteration 1 RMS(Cart)= 0.00017374 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78679 0.00007 0.00005 0.00011 0.00016 2.78695 R2 2.94811 -0.00002 0.00004 -0.00006 -0.00002 2.94808 R3 2.07840 -0.00004 0.00006 -0.00013 -0.00006 2.07834 R4 2.06288 0.00002 -0.00006 0.00012 0.00006 2.06293 R5 2.82913 -0.00000 0.00014 -0.00032 -0.00018 2.82895 R6 2.40061 0.00019 0.00005 0.00030 0.00034 2.40095 R7 2.93328 0.00004 -0.00002 0.00021 0.00019 2.93347 R8 2.07005 0.00002 -0.00006 0.00013 0.00007 2.07013 R9 3.41837 -0.00006 0.00010 -0.00042 -0.00032 3.41805 R10 2.90238 0.00001 -0.00004 0.00006 0.00002 2.90240 R11 2.06925 0.00001 -0.00002 0.00006 0.00004 2.06929 R12 2.06456 -0.00001 0.00001 -0.00003 -0.00001 2.06455 R13 2.89236 -0.00001 -0.00004 0.00002 -0.00001 2.89235 R14 2.07247 0.00002 -0.00003 0.00009 0.00006 2.07254 R15 2.06920 0.00000 -0.00000 0.00001 0.00001 2.06921 R16 2.06540 0.00000 -0.00001 0.00001 0.00001 2.06541 R17 2.06967 0.00000 -0.00000 0.00003 0.00003 2.06970 R18 1.87732 0.00000 -0.00001 0.00001 -0.00001 1.87731 A1 1.91805 -0.00003 -0.00004 -0.00021 -0.00025 1.91780 A2 1.86585 0.00002 0.00001 0.00028 0.00029 1.86614 A3 1.91636 0.00000 0.00004 -0.00014 -0.00010 1.91625 A4 1.89533 0.00000 -0.00002 0.00000 -0.00001 1.89532 A5 1.96976 0.00001 -0.00008 0.00024 0.00016 1.96992 A6 1.89532 -0.00001 0.00009 -0.00016 -0.00007 1.89524 A7 2.07241 0.00002 -0.00006 0.00026 0.00021 2.07262 A8 2.06832 -0.00002 0.00000 -0.00014 -0.00013 2.06819 A9 2.14156 -0.00000 0.00007 -0.00010 -0.00003 2.14153 A10 1.91517 -0.00004 -0.00003 -0.00027 -0.00030 1.91487 A11 1.86850 0.00002 0.00007 -0.00005 0.00002 1.86852 A12 1.94511 0.00002 0.00006 0.00007 0.00013 1.94524 A13 1.91260 -0.00001 -0.00001 -0.00013 -0.00014 1.91246 A14 1.96204 0.00000 -0.00006 0.00014 0.00008 1.96212 A15 1.85707 0.00001 -0.00003 0.00025 0.00022 1.85729 A16 1.92905 0.00002 0.00005 -0.00002 0.00003 1.92908 A17 1.89792 -0.00001 -0.00000 -0.00004 -0.00004 1.89788 A18 1.87249 -0.00001 -0.00004 0.00001 -0.00003 1.87246 A19 1.93193 -0.00000 0.00000 0.00008 0.00008 1.93201 A20 1.94631 -0.00000 -0.00001 -0.00002 -0.00004 1.94627 A21 1.88418 0.00000 0.00001 -0.00002 -0.00001 1.88417 A22 1.94859 0.00000 -0.00005 0.00020 0.00016 1.94875 A23 1.92089 0.00001 0.00003 -0.00004 -0.00001 1.92088 A24 1.88936 -0.00000 -0.00005 0.00008 0.00004 1.88939 A25 1.92386 -0.00000 0.00003 -0.00016 -0.00014 1.92372 A26 1.91315 -0.00000 -0.00002 0.00012 0.00010 1.91325 A27 1.86581 -0.00001 0.00006 -0.00022 -0.00015 1.86565 A28 1.94351 0.00001 0.00000 -0.00013 -0.00013 1.94339 A29 1.87194 -0.00000 0.00000 -0.00000 -0.00000 1.87194 A30 1.89803 0.00000 -0.00000 0.00009 0.00009 1.89812 A31 1.94334 -0.00001 0.00002 -0.00008 -0.00006 1.94328 A32 1.92895 -0.00000 -0.00004 0.00018 0.00013 1.92908 A33 1.87560 0.00000 0.00002 -0.00005 -0.00003 1.87556 A34 1.95205 -0.00007 -0.00030 -0.00035 -0.00064 1.95141 D1 -0.88911 -0.00002 -0.00005 -0.00054 -0.00058 -0.88970 D2 2.20845 0.00000 0.00050 -0.00007 0.00043 2.20888 D3 1.16467 -0.00002 -0.00008 -0.00048 -0.00057 1.16410 D4 -2.02096 0.00001 0.00047 -0.00002 0.00045 -2.02051 D5 -3.06565 -0.00002 0.00005 -0.00059 -0.00054 -3.06620 D6 0.03191 0.00001 0.00060 -0.00013 0.00047 0.03238 D7 0.88478 0.00000 0.00012 0.00004 0.00016 0.88494 D8 3.01497 -0.00000 0.00015 -0.00014 0.00001 3.01498 D9 -1.24484 0.00000 0.00017 -0.00016 0.00002 -1.24483 D10 -1.15059 -0.00001 0.00014 -0.00018 -0.00004 -1.15064 D11 0.97960 -0.00001 0.00017 -0.00037 -0.00019 0.97940 D12 3.00297 -0.00001 0.00019 -0.00038 -0.00019 3.00278 D13 3.03018 -0.00000 0.00009 -0.00013 -0.00004 3.03014 D14 -1.12281 -0.00001 0.00012 -0.00032 -0.00019 -1.12300 D15 0.90056 -0.00001 0.00014 -0.00033 -0.00019 0.90037 D16 0.90945 0.00001 -0.00000 0.00037 0.00037 0.90981 D17 -1.16489 0.00003 -0.00002 0.00071 0.00069 -1.16420 D18 3.09427 0.00000 -0.00006 0.00040 0.00034 3.09461 D19 -2.18616 -0.00002 -0.00057 -0.00012 -0.00069 -2.18685 D20 2.02269 -0.00000 -0.00059 0.00022 -0.00037 2.02232 D21 -0.00134 -0.00003 -0.00062 -0.00009 -0.00071 -0.00205 D22 -3.12358 -0.00001 0.00022 -0.00013 0.00009 -3.12349 D23 -0.02787 0.00002 0.00078 0.00037 0.00115 -0.02672 D24 -0.91134 0.00001 -0.00002 0.00013 0.00011 -0.91124 D25 1.21271 0.00001 0.00000 0.00020 0.00020 1.21291 D26 -3.03680 0.00000 -0.00001 0.00016 0.00016 -3.03664 D27 1.13560 -0.00000 0.00004 -0.00017 -0.00013 1.13547 D28 -3.02353 -0.00000 0.00007 -0.00010 -0.00003 -3.02356 D29 -0.98985 -0.00000 0.00006 -0.00013 -0.00008 -0.98993 D30 -3.08640 0.00000 -0.00004 0.00015 0.00011 -3.08629 D31 -0.96234 0.00001 -0.00001 0.00022 0.00021 -0.96214 D32 1.07134 0.00000 -0.00002 0.00018 0.00016 1.07150 D33 0.99418 0.00000 0.00006 -0.00011 -0.00006 0.99412 D34 -1.14817 -0.00000 0.00004 -0.00002 0.00002 -1.14815 D35 3.10155 0.00000 -0.00003 0.00022 0.00019 3.10173 D36 -1.10969 0.00000 0.00003 -0.00011 -0.00008 -1.10977 D37 3.03115 -0.00000 0.00001 -0.00001 -0.00001 3.03115 D38 0.99768 0.00000 -0.00006 0.00022 0.00016 0.99785 D39 3.07551 0.00000 0.00003 -0.00013 -0.00010 3.07541 D40 0.93317 -0.00000 0.00001 -0.00003 -0.00003 0.93314 D41 -1.10030 0.00000 -0.00006 0.00020 0.00014 -1.10016 D42 -0.97962 -0.00001 -0.00009 0.00004 -0.00005 -0.97968 D43 -3.06795 -0.00001 -0.00011 0.00018 0.00007 -3.06787 D44 1.13200 -0.00000 -0.00012 0.00019 0.00007 1.13206 D45 1.16103 0.00000 -0.00006 0.00001 -0.00006 1.16097 D46 -0.92730 0.00000 -0.00009 0.00016 0.00007 -0.92723 D47 -3.01053 0.00001 -0.00010 0.00016 0.00006 -3.01047 D48 -3.07305 -0.00001 0.00001 -0.00028 -0.00027 -3.07331 D49 1.12181 -0.00001 -0.00001 -0.00013 -0.00014 1.12167 D50 -0.96143 -0.00000 -0.00002 -0.00013 -0.00015 -0.96157 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000768 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-1.919852D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4747 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.5601 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0998 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4971 -DE/DX = 0.0 ! ! R6 R(2,15) 1.2703 -DE/DX = 0.0002 ! ! R7 R(3,4) 1.5522 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0954 -DE/DX = 0.0 ! ! R9 R(3,14) 1.8089 -DE/DX = -0.0001 ! ! R10 R(4,5) 1.5359 -DE/DX = 0.0 ! ! R11 R(4,11) 1.095 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0925 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5306 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0967 -DE/DX = 0.0 ! ! R15 R(5,10) 1.095 -DE/DX = 0.0 ! ! R16 R(6,7) 1.093 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0952 -DE/DX = 0.0 ! ! R18 R(15,16) 0.9934 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.8961 -DE/DX = 0.0 ! ! A2 A(2,1,17) 106.9055 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.7992 -DE/DX = 0.0 ! ! A4 A(6,1,17) 108.5946 -DE/DX = 0.0 ! ! A5 A(6,1,18) 112.8592 -DE/DX = 0.0 ! ! A6 A(17,1,18) 108.5937 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.7405 -DE/DX = 0.0 ! ! A8 A(1,2,15) 118.5061 -DE/DX = 0.0 ! ! A9 A(3,2,15) 122.7025 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.731 -DE/DX = 0.0 ! ! A11 A(2,3,13) 107.0573 -DE/DX = 0.0 ! ! A12 A(2,3,14) 111.4469 -DE/DX = 0.0 ! ! A13 A(4,3,13) 109.584 -DE/DX = 0.0 ! ! A14 A(4,3,14) 112.4167 -DE/DX = 0.0 ! ! A15 A(13,3,14) 106.4021 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.5265 -DE/DX = 0.0 ! ! A17 A(3,4,11) 108.7428 -DE/DX = 0.0 ! ! A18 A(3,4,12) 107.2859 -DE/DX = 0.0 ! ! A19 A(5,4,11) 110.6915 -DE/DX = 0.0 ! ! A20 A(5,4,12) 111.5151 -DE/DX = 0.0 ! ! A21 A(11,4,12) 107.9553 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.6462 -DE/DX = 0.0 ! ! A23 A(4,5,9) 110.059 -DE/DX = 0.0 ! ! A24 A(4,5,10) 108.2522 -DE/DX = 0.0 ! ! A25 A(6,5,9) 110.2288 -DE/DX = 0.0 ! ! A26 A(6,5,10) 109.6155 -DE/DX = 0.0 ! ! A27 A(9,5,10) 106.9029 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.3551 -DE/DX = 0.0 ! ! A29 A(1,6,7) 107.2544 -DE/DX = 0.0 ! ! A30 A(1,6,8) 108.7489 -DE/DX = 0.0 ! ! A31 A(5,6,7) 111.3452 -DE/DX = 0.0 ! ! A32 A(5,6,8) 110.5204 -DE/DX = 0.0 ! ! A33 A(7,6,8) 107.4639 -DE/DX = 0.0 ! ! A34 A(2,15,16) 111.8444 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -50.9424 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 126.5348 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 66.7305 -DE/DX = 0.0 ! ! D4 D(17,1,2,15) -115.7923 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -175.6491 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) 1.8281 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 50.6941 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 172.7452 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -71.3242 -DE/DX = 0.0 ! ! D10 D(17,1,6,5) -65.9242 -DE/DX = 0.0 ! ! D11 D(17,1,6,7) 56.1269 -DE/DX = 0.0 ! ! D12 D(17,1,6,8) 172.0575 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) 173.6167 -DE/DX = 0.0 ! ! D14 D(18,1,6,7) -64.3322 -DE/DX = 0.0 ! ! D15 D(18,1,6,8) 51.5984 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 52.1074 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -66.7431 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 177.2884 -DE/DX = 0.0 ! ! D19 D(15,2,3,4) -125.258 -DE/DX = 0.0 ! ! D20 D(15,2,3,13) 115.8915 -DE/DX = 0.0 ! ! D21 D(15,2,3,14) -0.0769 -DE/DX = 0.0 ! ! D22 D(1,2,15,16) -178.9679 -DE/DX = 0.0 ! ! D23 D(3,2,15,16) -1.5967 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -52.2162 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) 69.4831 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) -173.9956 -DE/DX = 0.0 ! ! D27 D(13,3,4,5) 65.0651 -DE/DX = 0.0 ! ! D28 D(13,3,4,11) -173.2356 -DE/DX = 0.0 ! ! D29 D(13,3,4,12) -56.7143 -DE/DX = 0.0 ! ! D30 D(14,3,4,5) -176.8374 -DE/DX = 0.0 ! ! D31 D(14,3,4,11) -55.1381 -DE/DX = 0.0 ! ! D32 D(14,3,4,12) 61.3832 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 56.9621 -DE/DX = 0.0 ! ! D34 D(3,4,5,9) -65.7852 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) 177.7055 -DE/DX = 0.0 ! ! D36 D(11,4,5,6) -63.5804 -DE/DX = 0.0 ! ! D37 D(11,4,5,9) 173.6723 -DE/DX = 0.0 ! ! D38 D(11,4,5,10) 57.163 -DE/DX = 0.0 ! ! D39 D(12,4,5,6) 176.2138 -DE/DX = 0.0 ! ! D40 D(12,4,5,9) 53.4665 -DE/DX = 0.0 ! ! D41 D(12,4,5,10) -63.0428 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) -56.1282 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) -175.7804 -DE/DX = 0.0 ! ! D44 D(4,5,6,8) 64.8588 -DE/DX = 0.0 ! ! D45 D(9,5,6,1) 66.5221 -DE/DX = 0.0 ! ! D46 D(9,5,6,7) -53.1301 -DE/DX = 0.0 ! ! D47 D(9,5,6,8) -172.4909 -DE/DX = 0.0 ! ! D48 D(10,5,6,1) -176.0726 -DE/DX = 0.0 ! ! D49 D(10,5,6,7) 64.2752 -DE/DX = 0.0 ! ! D50 D(10,5,6,8) -55.0856 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048643 -0.130919 -0.060680 2 6 0 0.017846 -0.211009 1.411527 3 6 0 1.313665 -0.188146 2.160977 4 6 0 2.158774 1.033009 1.709334 5 6 0 2.294703 1.057747 0.179686 6 6 0 0.927648 1.077699 -0.508358 7 1 0 1.028393 1.020334 -1.595155 8 1 0 0.394517 2.005813 -0.276221 9 1 0 2.877704 0.193242 -0.160175 10 1 0 2.860061 1.952815 -0.099942 11 1 0 1.676214 1.947493 2.069719 12 1 0 3.133072 0.951710 2.196906 13 1 0 1.844472 -1.113813 1.913310 14 17 0 1.043947 -0.216855 3.949449 15 8 0 -1.110901 -0.247567 1.993231 16 1 0 -1.016430 -0.284189 2.981484 17 1 0 0.517252 -1.058138 -0.421690 18 1 0 -0.970119 -0.081459 -0.449691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474705 0.000000 3 C 2.557209 1.497113 0.000000 4 C 2.990039 2.493962 1.552227 0.000000 5 C 2.552545 2.882924 2.537754 1.535875 0.000000 6 C 1.560072 2.484848 2.979383 2.536893 1.530569 7 H 2.154045 3.402580 3.956050 3.492502 2.180597 8 H 2.175249 2.811525 3.405616 2.828670 2.171954 9 H 2.849309 3.288230 2.824787 2.171896 1.096707 10 H 3.499652 3.878771 3.476609 2.147399 1.094974 11 H 3.392253 2.800453 2.168115 1.094999 2.178624 12 H 3.972718 3.416632 2.147278 1.092517 2.187072 13 H 2.843892 2.098429 1.095424 2.179274 2.814930 14 Cl 4.132693 2.737511 1.808923 2.796983 4.171344 15 O 2.361504 1.270349 2.431089 3.522960 4.073196 16 H 3.226861 1.881448 2.472206 3.665419 4.540315 17 H 1.099844 2.080316 2.839248 3.407162 2.828065 18 H 1.091627 2.111158 3.470250 3.961489 3.514678 6 7 8 9 10 6 C 0.000000 7 H 1.092963 0.000000 8 H 1.095222 1.764243 0.000000 9 H 2.169381 2.482579 3.076540 0.000000 10 H 2.160290 2.541691 2.472406 1.760692 0.000000 11 H 2.821945 3.835439 2.673870 3.081137 2.471629 12 H 3.492596 4.337524 3.837600 2.489241 2.520368 13 H 3.392310 4.186872 4.077803 2.659944 3.806417 14 Cl 4.643429 5.680978 4.818536 4.518833 4.939970 15 O 3.488547 4.365853 3.534744 4.554167 4.999160 16 H 4.220566 5.179644 4.224633 5.026156 5.433834 17 H 2.176634 2.440970 3.069856 2.684413 3.828592 18 H 2.224547 2.553446 2.499805 3.868464 4.350963 11 12 13 14 15 11 H 0.000000 12 H 1.769236 0.000000 13 H 3.069914 2.450980 0.000000 14 Cl 2.935566 2.966714 2.364579 0.000000 15 O 3.548542 4.414868 3.080747 2.910515 0.000000 16 H 3.614146 4.400157 3.164496 2.277420 0.993433 17 H 4.072361 4.211775 2.686417 4.482412 3.023202 18 H 4.179371 4.990800 3.817256 4.840167 2.452606 16 17 18 16 H 0.000000 17 H 3.812187 0.000000 18 H 3.437470 1.779594 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494594 1.190936 0.378378 2 6 0 -0.055062 0.978612 0.138747 3 6 0 0.532793 -0.366673 0.431975 4 6 0 -0.296353 -1.467759 -0.281844 5 6 0 -1.787320 -1.324427 0.057838 6 6 0 -2.320052 0.061791 -0.312618 7 1 0 -3.360642 0.184257 -0.001584 8 1 0 -2.281411 0.210754 -1.396973 9 1 0 -1.950711 -1.520896 1.124360 10 1 0 -2.340298 -2.090657 -0.495403 11 1 0 -0.135839 -1.384508 -1.361810 12 1 0 0.097762 -2.433279 0.043788 13 1 0 0.478819 -0.511463 1.516445 14 17 0 2.286858 -0.431570 -0.005345 15 8 0 0.624569 1.931934 -0.354269 16 1 0 1.575211 1.677008 -0.489184 17 1 0 -1.651088 1.124902 1.465027 18 1 0 -1.781413 2.190224 0.045499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7242551 1.3469080 0.9647431 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.58455 -19.30833 -10.39299 -10.31232 -10.24510 Alpha occ. eigenvalues -- -10.23166 -10.22228 -10.21162 -9.50132 -7.26530 Alpha occ. eigenvalues -- -7.25584 -7.25477 -1.20225 -0.92409 -0.87035 Alpha occ. eigenvalues -- -0.79904 -0.77711 -0.70176 -0.67328 -0.62000 Alpha occ. eigenvalues -- -0.58661 -0.54652 -0.51611 -0.49689 -0.48380 Alpha occ. eigenvalues -- -0.45834 -0.44890 -0.44731 -0.42609 -0.39849 Alpha occ. eigenvalues -- -0.37934 -0.36319 -0.36066 -0.35205 -0.33912 Alpha virt. eigenvalues -- -0.12916 -0.02569 0.04329 0.08100 0.09355 Alpha virt. eigenvalues -- 0.11161 0.12500 0.12958 0.13611 0.14770 Alpha virt. eigenvalues -- 0.15411 0.16458 0.17995 0.18347 0.18983 Alpha virt. eigenvalues -- 0.22290 0.24006 0.25060 0.30307 0.38153 Alpha virt. eigenvalues -- 0.40570 0.42474 0.46729 0.48038 0.48619 Alpha virt. eigenvalues -- 0.49924 0.50806 0.51737 0.53926 0.55434 Alpha virt. eigenvalues -- 0.56530 0.59377 0.60008 0.62872 0.67316 Alpha virt. eigenvalues -- 0.68475 0.68923 0.73086 0.76061 0.76259 Alpha virt. eigenvalues -- 0.77459 0.81501 0.83022 0.84569 0.85216 Alpha virt. eigenvalues -- 0.85747 0.87300 0.88090 0.90206 0.90836 Alpha virt. eigenvalues -- 0.93234 0.93825 0.96722 0.98333 0.99593 Alpha virt. eigenvalues -- 1.02136 1.04709 1.11065 1.13899 1.18693 Alpha virt. eigenvalues -- 1.21235 1.32568 1.33337 1.36320 1.45621 Alpha virt. eigenvalues -- 1.46681 1.51792 1.60604 1.61087 1.65525 Alpha virt. eigenvalues -- 1.66919 1.69629 1.75151 1.78052 1.81482 Alpha virt. eigenvalues -- 1.83742 1.86809 1.91604 1.94155 1.95477 Alpha virt. eigenvalues -- 1.98015 1.99767 2.06231 2.08967 2.18038 Alpha virt. eigenvalues -- 2.22574 2.26134 2.29612 2.32096 2.33052 Alpha virt. eigenvalues -- 2.35907 2.36184 2.41198 2.44834 2.56084 Alpha virt. eigenvalues -- 2.58602 2.62167 2.69007 2.70580 2.84382 Alpha virt. eigenvalues -- 2.86462 3.90903 4.04596 4.17775 4.18996 Alpha virt. eigenvalues -- 4.26454 4.46082 4.50414 4.52643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.178094 0.366294 -0.068330 -0.013276 -0.045010 0.328734 2 C 0.366294 4.611835 0.297761 -0.024538 -0.016061 -0.027652 3 C -0.068330 0.297761 5.405211 0.291475 -0.034179 -0.011709 4 C -0.013276 -0.024538 0.291475 5.107287 0.346500 -0.044991 5 C -0.045010 -0.016061 -0.034179 0.346500 5.031380 0.368497 6 C 0.328734 -0.027652 -0.011709 -0.044991 0.368497 5.033275 7 H -0.029098 0.004319 0.000185 0.004213 -0.026279 0.377404 8 H -0.038061 -0.005230 -0.000246 -0.003342 -0.036078 0.380738 9 H -0.001751 -0.002364 -0.003001 -0.039512 0.381704 -0.040426 10 H 0.004126 0.000613 0.004016 -0.027905 0.372545 -0.027087 11 H -0.000156 -0.006532 -0.040467 0.380402 -0.032932 -0.003249 12 H 0.000130 0.004044 -0.032272 0.379202 -0.024677 0.004041 13 H -0.000345 -0.034200 0.360463 -0.029816 -0.001185 -0.000337 14 Cl 0.004580 -0.049109 0.231219 -0.051935 0.004217 -0.000123 15 O -0.055050 0.436580 -0.057791 0.000185 0.000131 0.000592 16 H 0.006363 -0.023582 -0.012080 0.000499 -0.000037 -0.000218 17 H 0.362950 -0.030348 -0.000895 -0.000389 -0.002117 -0.028830 18 H 0.365780 -0.031051 0.004374 -0.000052 0.003454 -0.021232 7 8 9 10 11 12 1 C -0.029098 -0.038061 -0.001751 0.004126 -0.000156 0.000130 2 C 0.004319 -0.005230 -0.002364 0.000613 -0.006532 0.004044 3 C 0.000185 -0.000246 -0.003001 0.004016 -0.040467 -0.032272 4 C 0.004213 -0.003342 -0.039512 -0.027905 0.380402 0.379202 5 C -0.026279 -0.036078 0.381704 0.372545 -0.032932 -0.024677 6 C 0.377404 0.380738 -0.040426 -0.027087 -0.003249 0.004041 7 H 0.511040 -0.028308 -0.003814 -0.001537 -0.000045 -0.000121 8 H -0.028308 0.531976 0.004701 -0.003784 0.003609 -0.000050 9 H -0.003814 0.004701 0.544075 -0.028129 0.004528 -0.003496 10 H -0.001537 -0.003784 -0.028129 0.521226 -0.004000 -0.001872 11 H -0.000045 0.003609 0.004528 -0.004000 0.516463 -0.027383 12 H -0.000121 -0.000050 -0.003496 -0.001872 -0.027383 0.497688 13 H -0.000039 0.000077 0.003303 -0.000009 0.004147 -0.005874 14 Cl 0.000008 -0.000028 -0.000012 -0.000126 0.001814 -0.001193 15 O -0.000036 0.000317 -0.000011 -0.000001 0.000269 -0.000044 16 H 0.000005 -0.000030 -0.000001 -0.000000 0.000045 -0.000017 17 H -0.005810 0.004172 0.003311 0.000012 0.000079 -0.000039 18 H -0.001678 -0.002817 -0.000015 -0.000113 -0.000024 0.000010 13 14 15 16 17 18 1 C -0.000345 0.004580 -0.055050 0.006363 0.362950 0.365780 2 C -0.034200 -0.049109 0.436580 -0.023582 -0.030348 -0.031051 3 C 0.360463 0.231219 -0.057791 -0.012080 -0.000895 0.004374 4 C -0.029816 -0.051935 0.000185 0.000499 -0.000389 -0.000052 5 C -0.001185 0.004217 0.000131 -0.000037 -0.002117 0.003454 6 C -0.000337 -0.000123 0.000592 -0.000218 -0.028830 -0.021232 7 H -0.000039 0.000008 -0.000036 0.000005 -0.005810 -0.001678 8 H 0.000077 -0.000028 0.000317 -0.000030 0.004172 -0.002817 9 H 0.003303 -0.000012 -0.000011 -0.000001 0.003311 -0.000015 10 H -0.000009 -0.000126 -0.000001 -0.000000 0.000012 -0.000113 11 H 0.004147 0.001814 0.000269 0.000045 0.000079 -0.000024 12 H -0.005874 -0.001193 -0.000044 -0.000017 -0.000039 0.000010 13 H 0.441873 -0.036821 0.000433 0.000529 0.000785 -0.000090 14 Cl -0.036821 16.868285 -0.017418 0.046983 -0.000015 -0.000140 15 O 0.000433 -0.017418 7.905120 0.218756 0.000893 -0.000573 16 H 0.000529 0.046983 0.218756 0.272054 -0.000236 -0.000123 17 H 0.000785 -0.000015 0.000893 -0.000236 0.463263 -0.019373 18 H -0.000090 -0.000140 -0.000573 -0.000123 -0.019373 0.470369 Mulliken charges: 1 1 C -0.365975 2 C 0.529221 3 C -0.333734 4 C -0.274008 5 C -0.289872 6 C -0.287428 7 H 0.199591 8 H 0.192385 9 H 0.180912 10 H 0.192025 11 H 0.203431 12 H 0.211923 13 H 0.297104 14 Cl -0.000188 15 O -0.432354 16 H 0.491092 17 H 0.252586 18 H 0.233292 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119902 2 C 0.529221 3 C -0.036630 4 C 0.141345 5 C 0.083065 6 C 0.104548 14 Cl -0.000188 15 O 0.058737 Electronic spatial extent (au): = 1183.9419 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9890 Y= 1.9703 Z= 0.9691 Tot= 2.9627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7996 YY= -45.0984 ZZ= -48.9636 XY= 2.7349 XZ= -1.5147 YZ= -0.0382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8209 YY= 0.5222 ZZ= -3.3431 XY= 2.7349 XZ= -1.5147 YZ= -0.0382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7327 YYY= 6.7237 ZZZ= 2.6220 XYY= 2.0091 XXY= 12.5237 XXZ= -2.9892 XZZ= 0.7096 YZZ= 2.7193 YYZ= -0.5455 XYZ= -4.1442 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.9719 YYYY= -436.2061 ZZZZ= -98.0569 XXXY= 12.2026 XXXZ= -14.0331 YYYX= 9.0515 YYYZ= -2.8723 ZZZX= -3.1973 ZZZY= -2.6524 XXYY= -203.8189 XXZZ= -166.7491 YYZZ= -91.6072 XXYZ= -1.9936 YYXZ= -3.2575 ZZXY= 1.5114 N-N= 4.656400358082D+02 E-N=-2.729590748801D+03 KE= 7.654517211936D+02 B after Tr= -0.010662 -0.051911 0.207185 Rot= 0.999097 0.040297 -0.010155 -0.008882 Ang= 4.87 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 Cl,3,B13,2,A12,1,D11,0 O,2,B14,1,A13,6,D12,0 H,15,B15,2,A14,1,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.47470536 B2=1.49711311 B3=1.55222736 B4=1.53587464 B5=1.56007164 B6=1.0929631 B7=1.09522174 B8=1.09670654 B9=1.09497443 B10=1.09499902 B11=1.09251705 B12=1.0954241 B13=1.80892322 B14=1.27034877 B15=0.99343318 B16=1.09984416 B17=1.09162725 A1=118.74052304 A2=109.73096061 A3=110.5265426 A4=109.8960562 A5=107.2543973 A6=108.74888097 A7=110.22877589 A8=109.61549233 A9=108.74283678 A10=107.28589293 A11=107.05734181 A12=111.44685943 A13=118.5060916 A14=111.84437261 A15=106.90547648 A16=109.79924518 D1=52.10740123 D2=-52.21619109 D3=-50.94238597 D4=172.74519995 D5=-71.32419535 D6=66.5220892 D7=-176.07263895 D8=69.48314357 D9=-173.99559662 D10=-66.74314971 D11=177.28842682 D12=126.53481874 D13=-178.96791208 D14=66.73052981 D15=-175.64909188 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C6H10Cl1O1(1+)\BESSELMAN\19- Jan-2021\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=C onnectivity\\C6H11O(+1) R-protonated 2-chlorocyclohexanone in water\\1 ,1\C,0.0486428101,-0.1309190968,-0.0606802011\C,0.0178455318,-0.211009 3715,1.4115266404\C,1.3136653377,-0.1881457297,2.1609770769\C,2.158773 9767,1.0330092509,1.7093337652\C,2.2947026782,1.057746814,0.1796859774 \C,0.9276478482,1.0776992022,-0.5083580665\H,1.0283930015,1.0203342856 ,-1.5951552042\H,0.3945171033,2.0058126934,-0.2762209895\H,2.877703575 8,0.1932415192,-0.1601754294\H,2.8600614798,1.9528148497,-0.0999417177 \H,1.676213544,1.9474933059,2.0697185409\H,3.1330720949,0.951710155,2. 1969064661\H,1.8444718034,-1.1138127978,1.9133100738\Cl,1.0439465613,- 0.2168545965,3.9494487186\O,-1.1109013133,-0.2475667339,1.9932311325\H ,-1.0164302723,-0.2841887828,2.9814838944\H,0.5172518866,-1.0581379018 ,-0.421689895\H,-0.9701185239,-0.081459438,-0.4496906626\\Version=ES64 L-G16RevC.01\State=1-A\HF=-769.896311\RMSD=2.705e-09\RMSF=6.305e-05\Di pole=-0.5046271,-0.4005563,-0.9713641\Quadrupole=0.4995968,-2.0803902, 1.5807934,1.5154037,-2.1437644,-0.5800639\PG=C01 [X(C6H10Cl1O1)]\\@ The archive entry for this job was punched. COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 1 hours 1 minutes 53.7 seconds. Elapsed time: 0 days 0 hours 5 minutes 16.8 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 19 05:54:23 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556923/Gau-21776.chk" ------------------------------------------------------ C6H11O(+1) R-protonated 2-chlorocyclohexanone in water ------------------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0486428101,-0.1309190968,-0.0606802011 C,0,0.0178455318,-0.2110093715,1.4115266404 C,0,1.3136653377,-0.1881457297,2.1609770769 C,0,2.1587739767,1.0330092509,1.7093337652 C,0,2.2947026782,1.057746814,0.1796859774 C,0,0.9276478482,1.0776992022,-0.5083580665 H,0,1.0283930015,1.0203342856,-1.5951552042 H,0,0.3945171033,2.0058126934,-0.2762209895 H,0,2.8777035758,0.1932415192,-0.1601754294 H,0,2.8600614798,1.9528148497,-0.0999417177 H,0,1.676213544,1.9474933059,2.0697185409 H,0,3.1330720949,0.951710155,2.1969064661 H,0,1.8444718034,-1.1138127978,1.9133100738 Cl,0,1.0439465613,-0.2168545965,3.9494487186 O,0,-1.1109013133,-0.2475667339,1.9932311325 H,0,-1.0164302723,-0.2841887828,2.9814838944 H,0,0.5172518866,-1.0581379018,-0.421689895 H,0,-0.9701185239,-0.081459438,-0.4496906626 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4747 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5601 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0998 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0916 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4971 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.2703 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5522 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0954 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.8089 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5359 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.095 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0925 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5306 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0967 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.095 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.093 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0952 calculate D2E/DX2 analytically ! ! R18 R(15,16) 0.9934 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.8961 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 106.9055 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 109.7992 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 108.5946 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 112.8592 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 108.5937 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.7405 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 118.5061 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 122.7025 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.731 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 107.0573 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 111.4469 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 109.584 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 112.4167 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 106.4021 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.5265 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 108.7428 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 107.2859 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 110.6915 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 111.5151 calculate D2E/DX2 analytically ! ! A21 A(11,4,12) 107.9553 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 111.6462 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 110.059 calculate D2E/DX2 analytically ! ! A24 A(4,5,10) 108.2522 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 110.2288 calculate D2E/DX2 analytically ! ! A26 A(6,5,10) 109.6155 calculate D2E/DX2 analytically ! ! A27 A(9,5,10) 106.9029 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 111.3551 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 107.2544 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 108.7489 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 111.3452 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 110.5204 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 107.4639 calculate D2E/DX2 analytically ! ! A34 A(2,15,16) 111.8444 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -50.9424 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 126.5348 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 66.7305 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,15) -115.7923 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) -175.6491 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,15) 1.8281 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 50.6941 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 172.7452 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -71.3242 calculate D2E/DX2 analytically ! ! D10 D(17,1,6,5) -65.9242 calculate D2E/DX2 analytically ! ! D11 D(17,1,6,7) 56.1269 calculate D2E/DX2 analytically ! ! D12 D(17,1,6,8) 172.0575 calculate D2E/DX2 analytically ! ! D13 D(18,1,6,5) 173.6167 calculate D2E/DX2 analytically ! ! D14 D(18,1,6,7) -64.3322 calculate D2E/DX2 analytically ! ! D15 D(18,1,6,8) 51.5984 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 52.1074 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -66.7431 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 177.2884 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,4) -125.258 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,13) 115.8915 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,14) -0.0769 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,16) -178.9679 calculate D2E/DX2 analytically ! ! D23 D(3,2,15,16) -1.5967 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -52.2162 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,11) 69.4831 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) -173.9956 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,5) 65.0651 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,11) -173.2356 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,12) -56.7143 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,5) -176.8374 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,11) -55.1381 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,12) 61.3832 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) 56.9621 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,9) -65.7852 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,10) 177.7055 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,6) -63.5804 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,9) 173.6723 calculate D2E/DX2 analytically ! ! D38 D(11,4,5,10) 57.163 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,6) 176.2138 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,9) 53.4665 calculate D2E/DX2 analytically ! ! D41 D(12,4,5,10) -63.0428 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,1) -56.1282 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,7) -175.7804 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,8) 64.8588 calculate D2E/DX2 analytically ! ! D45 D(9,5,6,1) 66.5221 calculate D2E/DX2 analytically ! ! D46 D(9,5,6,7) -53.1301 calculate D2E/DX2 analytically ! ! D47 D(9,5,6,8) -172.4909 calculate D2E/DX2 analytically ! ! D48 D(10,5,6,1) -176.0726 calculate D2E/DX2 analytically ! ! D49 D(10,5,6,7) 64.2752 calculate D2E/DX2 analytically ! ! D50 D(10,5,6,8) -55.0856 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048643 -0.130919 -0.060680 2 6 0 0.017846 -0.211009 1.411527 3 6 0 1.313665 -0.188146 2.160977 4 6 0 2.158774 1.033009 1.709334 5 6 0 2.294703 1.057747 0.179686 6 6 0 0.927648 1.077699 -0.508358 7 1 0 1.028393 1.020334 -1.595155 8 1 0 0.394517 2.005813 -0.276221 9 1 0 2.877704 0.193242 -0.160175 10 1 0 2.860061 1.952815 -0.099942 11 1 0 1.676214 1.947493 2.069719 12 1 0 3.133072 0.951710 2.196906 13 1 0 1.844472 -1.113813 1.913310 14 17 0 1.043947 -0.216855 3.949449 15 8 0 -1.110901 -0.247567 1.993231 16 1 0 -1.016430 -0.284189 2.981484 17 1 0 0.517252 -1.058138 -0.421690 18 1 0 -0.970119 -0.081459 -0.449691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474705 0.000000 3 C 2.557209 1.497113 0.000000 4 C 2.990039 2.493962 1.552227 0.000000 5 C 2.552545 2.882924 2.537754 1.535875 0.000000 6 C 1.560072 2.484848 2.979383 2.536893 1.530569 7 H 2.154045 3.402580 3.956050 3.492502 2.180597 8 H 2.175249 2.811525 3.405616 2.828670 2.171954 9 H 2.849309 3.288230 2.824787 2.171896 1.096707 10 H 3.499652 3.878771 3.476609 2.147399 1.094974 11 H 3.392253 2.800453 2.168115 1.094999 2.178624 12 H 3.972718 3.416632 2.147278 1.092517 2.187072 13 H 2.843892 2.098429 1.095424 2.179274 2.814930 14 Cl 4.132693 2.737511 1.808923 2.796983 4.171344 15 O 2.361504 1.270349 2.431089 3.522960 4.073196 16 H 3.226861 1.881448 2.472206 3.665419 4.540315 17 H 1.099844 2.080316 2.839248 3.407162 2.828065 18 H 1.091627 2.111158 3.470250 3.961489 3.514678 6 7 8 9 10 6 C 0.000000 7 H 1.092963 0.000000 8 H 1.095222 1.764243 0.000000 9 H 2.169381 2.482579 3.076540 0.000000 10 H 2.160290 2.541691 2.472406 1.760692 0.000000 11 H 2.821945 3.835439 2.673870 3.081137 2.471629 12 H 3.492596 4.337524 3.837600 2.489241 2.520368 13 H 3.392310 4.186872 4.077803 2.659944 3.806417 14 Cl 4.643429 5.680978 4.818536 4.518833 4.939970 15 O 3.488547 4.365853 3.534744 4.554167 4.999160 16 H 4.220566 5.179644 4.224633 5.026156 5.433834 17 H 2.176634 2.440970 3.069856 2.684413 3.828592 18 H 2.224547 2.553446 2.499805 3.868464 4.350963 11 12 13 14 15 11 H 0.000000 12 H 1.769236 0.000000 13 H 3.069914 2.450980 0.000000 14 Cl 2.935566 2.966714 2.364579 0.000000 15 O 3.548542 4.414868 3.080747 2.910515 0.000000 16 H 3.614146 4.400157 3.164496 2.277420 0.993433 17 H 4.072361 4.211775 2.686417 4.482412 3.023202 18 H 4.179371 4.990800 3.817256 4.840167 2.452606 16 17 18 16 H 0.000000 17 H 3.812187 0.000000 18 H 3.437470 1.779594 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494594 1.190936 0.378378 2 6 0 -0.055062 0.978612 0.138747 3 6 0 0.532793 -0.366673 0.431975 4 6 0 -0.296353 -1.467759 -0.281844 5 6 0 -1.787320 -1.324427 0.057838 6 6 0 -2.320052 0.061791 -0.312618 7 1 0 -3.360642 0.184257 -0.001584 8 1 0 -2.281411 0.210754 -1.396973 9 1 0 -1.950711 -1.520896 1.124360 10 1 0 -2.340298 -2.090657 -0.495403 11 1 0 -0.135839 -1.384508 -1.361810 12 1 0 0.097762 -2.433279 0.043788 13 1 0 0.478819 -0.511463 1.516445 14 17 0 2.286858 -0.431570 -0.005345 15 8 0 0.624569 1.931934 -0.354269 16 1 0 1.575211 1.677008 -0.489184 17 1 0 -1.651088 1.124902 1.465027 18 1 0 -1.781413 2.190224 0.045499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7242551 1.3469080 0.9647431 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.6400358082 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.494594 1.190936 0.378378 2 C 2 1.9255 1.100 -0.055062 0.978612 0.138747 3 C 3 1.9255 1.100 0.532793 -0.366673 0.431975 4 C 4 1.9255 1.100 -0.296353 -1.467759 -0.281844 5 C 5 1.9255 1.100 -1.787320 -1.324427 0.057838 6 C 6 1.9255 1.100 -2.320052 0.061791 -0.312618 7 H 7 1.4430 1.100 -3.360642 0.184257 -0.001584 8 H 8 1.4430 1.100 -2.281411 0.210754 -1.396973 9 H 9 1.4430 1.100 -1.950711 -1.520896 1.124360 10 H 10 1.4430 1.100 -2.340298 -2.090657 -0.495403 11 H 11 1.4430 1.100 -0.135839 -1.384508 -1.361810 12 H 12 1.4430 1.100 0.097762 -2.433279 0.043788 13 H 13 1.4430 1.100 0.478819 -0.511463 1.516445 14 Cl 14 1.9735 1.100 2.286858 -0.431570 -0.005345 15 O 15 1.7500 1.100 0.624569 1.931934 -0.354269 16 H 16 1.4430 1.100 1.575211 1.677008 -0.489184 17 H 17 1.4430 1.100 -1.651088 1.124902 1.465027 18 H 18 1.4430 1.100 -1.781413 2.190224 0.045499 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.23D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556923/Gau-21776.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= 5475603. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1349. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1339 1236. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1349. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 1348 1259. Error on total polarization charges = 0.00693 SCF Done: E(RB3LYP) = -769.896310973 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 144 NOA= 35 NOB= 35 NVA= 109 NVB= 109 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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= 78.3553, EpsInf= 1.7778) 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=66148597. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.69D-15 1.75D-09 XBig12= 6.59D+01 2.72D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.69D-15 1.75D-09 XBig12= 3.86D+00 6.30D-01. 54 vectors produced by pass 2 Test12= 6.69D-15 1.75D-09 XBig12= 8.03D-02 4.32D-02. 54 vectors produced by pass 3 Test12= 6.69D-15 1.75D-09 XBig12= 1.96D-04 1.68D-03. 54 vectors produced by pass 4 Test12= 6.69D-15 1.75D-09 XBig12= 1.90D-07 6.09D-05. 25 vectors produced by pass 5 Test12= 6.69D-15 1.75D-09 XBig12= 1.36D-10 1.09D-06. 3 vectors produced by pass 6 Test12= 6.69D-15 1.75D-09 XBig12= 8.97D-14 3.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 298 with 57 vectors. Isotropic polarizability for W= 0.000000 92.01 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.58455 -19.30833 -10.39299 -10.31231 -10.24510 Alpha occ. eigenvalues -- -10.23166 -10.22228 -10.21162 -9.50132 -7.26530 Alpha occ. eigenvalues -- -7.25584 -7.25477 -1.20225 -0.92409 -0.87035 Alpha occ. eigenvalues -- -0.79904 -0.77711 -0.70176 -0.67328 -0.62000 Alpha occ. eigenvalues -- -0.58661 -0.54652 -0.51611 -0.49689 -0.48380 Alpha occ. eigenvalues -- -0.45834 -0.44890 -0.44731 -0.42609 -0.39849 Alpha occ. eigenvalues -- -0.37934 -0.36319 -0.36066 -0.35205 -0.33912 Alpha virt. eigenvalues -- -0.12916 -0.02569 0.04329 0.08100 0.09355 Alpha virt. eigenvalues -- 0.11161 0.12500 0.12958 0.13611 0.14770 Alpha virt. eigenvalues -- 0.15411 0.16458 0.17995 0.18347 0.18983 Alpha virt. eigenvalues -- 0.22290 0.24006 0.25060 0.30307 0.38153 Alpha virt. eigenvalues -- 0.40570 0.42474 0.46729 0.48038 0.48619 Alpha virt. eigenvalues -- 0.49924 0.50806 0.51737 0.53926 0.55434 Alpha virt. eigenvalues -- 0.56530 0.59377 0.60008 0.62872 0.67316 Alpha virt. eigenvalues -- 0.68475 0.68923 0.73086 0.76061 0.76259 Alpha virt. eigenvalues -- 0.77459 0.81501 0.83022 0.84569 0.85216 Alpha virt. eigenvalues -- 0.85747 0.87300 0.88090 0.90206 0.90836 Alpha virt. eigenvalues -- 0.93234 0.93825 0.96722 0.98333 0.99593 Alpha virt. eigenvalues -- 1.02136 1.04709 1.11065 1.13899 1.18693 Alpha virt. eigenvalues -- 1.21235 1.32568 1.33337 1.36320 1.45621 Alpha virt. eigenvalues -- 1.46681 1.51792 1.60604 1.61087 1.65525 Alpha virt. eigenvalues -- 1.66919 1.69629 1.75151 1.78052 1.81482 Alpha virt. eigenvalues -- 1.83742 1.86809 1.91604 1.94155 1.95477 Alpha virt. eigenvalues -- 1.98015 1.99767 2.06231 2.08967 2.18038 Alpha virt. eigenvalues -- 2.22574 2.26134 2.29612 2.32096 2.33052 Alpha virt. eigenvalues -- 2.35907 2.36184 2.41198 2.44834 2.56084 Alpha virt. eigenvalues -- 2.58602 2.62167 2.69007 2.70580 2.84382 Alpha virt. eigenvalues -- 2.86462 3.90903 4.04596 4.17775 4.18996 Alpha virt. eigenvalues -- 4.26454 4.46082 4.50414 4.52643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.178094 0.366294 -0.068330 -0.013276 -0.045010 0.328734 2 C 0.366294 4.611836 0.297761 -0.024538 -0.016061 -0.027652 3 C -0.068330 0.297761 5.405211 0.291475 -0.034179 -0.011709 4 C -0.013276 -0.024538 0.291475 5.107287 0.346500 -0.044991 5 C -0.045010 -0.016061 -0.034179 0.346500 5.031380 0.368497 6 C 0.328734 -0.027652 -0.011709 -0.044991 0.368497 5.033275 7 H -0.029098 0.004319 0.000185 0.004213 -0.026279 0.377404 8 H -0.038061 -0.005230 -0.000246 -0.003342 -0.036078 0.380738 9 H -0.001751 -0.002364 -0.003001 -0.039512 0.381704 -0.040426 10 H 0.004126 0.000613 0.004016 -0.027905 0.372545 -0.027087 11 H -0.000156 -0.006532 -0.040467 0.380402 -0.032932 -0.003249 12 H 0.000130 0.004044 -0.032272 0.379202 -0.024677 0.004041 13 H -0.000345 -0.034200 0.360463 -0.029816 -0.001185 -0.000337 14 Cl 0.004580 -0.049109 0.231219 -0.051935 0.004217 -0.000123 15 O -0.055050 0.436580 -0.057791 0.000185 0.000131 0.000592 16 H 0.006363 -0.023582 -0.012080 0.000499 -0.000037 -0.000218 17 H 0.362950 -0.030348 -0.000895 -0.000389 -0.002117 -0.028830 18 H 0.365780 -0.031051 0.004374 -0.000052 0.003454 -0.021232 7 8 9 10 11 12 1 C -0.029098 -0.038061 -0.001751 0.004126 -0.000156 0.000130 2 C 0.004319 -0.005230 -0.002364 0.000613 -0.006532 0.004044 3 C 0.000185 -0.000246 -0.003001 0.004016 -0.040467 -0.032272 4 C 0.004213 -0.003342 -0.039512 -0.027905 0.380402 0.379202 5 C -0.026279 -0.036078 0.381704 0.372545 -0.032932 -0.024677 6 C 0.377404 0.380738 -0.040426 -0.027087 -0.003249 0.004041 7 H 0.511040 -0.028308 -0.003814 -0.001537 -0.000045 -0.000121 8 H -0.028308 0.531976 0.004701 -0.003784 0.003609 -0.000050 9 H -0.003814 0.004701 0.544075 -0.028129 0.004528 -0.003496 10 H -0.001537 -0.003784 -0.028129 0.521226 -0.004000 -0.001872 11 H -0.000045 0.003609 0.004528 -0.004000 0.516463 -0.027383 12 H -0.000121 -0.000050 -0.003496 -0.001872 -0.027383 0.497688 13 H -0.000039 0.000077 0.003303 -0.000009 0.004147 -0.005874 14 Cl 0.000008 -0.000028 -0.000012 -0.000126 0.001814 -0.001193 15 O -0.000036 0.000317 -0.000011 -0.000001 0.000269 -0.000044 16 H 0.000005 -0.000030 -0.000001 -0.000000 0.000045 -0.000017 17 H -0.005810 0.004172 0.003311 0.000012 0.000079 -0.000039 18 H -0.001678 -0.002817 -0.000015 -0.000113 -0.000024 0.000010 13 14 15 16 17 18 1 C -0.000345 0.004580 -0.055050 0.006363 0.362950 0.365780 2 C -0.034200 -0.049109 0.436580 -0.023582 -0.030348 -0.031051 3 C 0.360463 0.231219 -0.057791 -0.012080 -0.000895 0.004374 4 C -0.029816 -0.051935 0.000185 0.000499 -0.000389 -0.000052 5 C -0.001185 0.004217 0.000131 -0.000037 -0.002117 0.003454 6 C -0.000337 -0.000123 0.000592 -0.000218 -0.028830 -0.021232 7 H -0.000039 0.000008 -0.000036 0.000005 -0.005810 -0.001678 8 H 0.000077 -0.000028 0.000317 -0.000030 0.004172 -0.002817 9 H 0.003303 -0.000012 -0.000011 -0.000001 0.003311 -0.000015 10 H -0.000009 -0.000126 -0.000001 -0.000000 0.000012 -0.000113 11 H 0.004147 0.001814 0.000269 0.000045 0.000079 -0.000024 12 H -0.005874 -0.001193 -0.000044 -0.000017 -0.000039 0.000010 13 H 0.441873 -0.036821 0.000433 0.000529 0.000785 -0.000090 14 Cl -0.036821 16.868285 -0.017418 0.046983 -0.000015 -0.000140 15 O 0.000433 -0.017418 7.905120 0.218756 0.000893 -0.000573 16 H 0.000529 0.046983 0.218756 0.272054 -0.000236 -0.000123 17 H 0.000785 -0.000015 0.000893 -0.000236 0.463263 -0.019373 18 H -0.000090 -0.000140 -0.000573 -0.000123 -0.019373 0.470369 Mulliken charges: 1 1 C -0.365975 2 C 0.529220 3 C -0.333733 4 C -0.274008 5 C -0.289872 6 C -0.287427 7 H 0.199591 8 H 0.192385 9 H 0.180912 10 H 0.192025 11 H 0.203431 12 H 0.211923 13 H 0.297104 14 Cl -0.000188 15 O -0.432354 16 H 0.491092 17 H 0.252586 18 H 0.233292 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119902 2 C 0.529220 3 C -0.036630 4 C 0.141345 5 C 0.083065 6 C 0.104548 14 Cl -0.000188 15 O 0.058737 APT charges: 1 1 C -0.247979 2 C 1.031099 3 C 0.237584 4 C 0.134516 5 C 0.079763 6 C 0.234914 7 H -0.010726 8 H -0.023496 9 H -0.024644 10 H -0.009048 11 H 0.001288 12 H 0.009598 13 H 0.068674 14 Cl -0.392499 15 O -0.759632 16 H 0.531311 17 H 0.104207 18 H 0.035068 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.108704 2 C 1.031099 3 C 0.306259 4 C 0.145402 5 C 0.046071 6 C 0.200693 14 Cl -0.392499 15 O -0.228321 Electronic spatial extent (au): = 1183.9419 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9890 Y= 1.9703 Z= 0.9691 Tot= 2.9627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7996 YY= -45.0984 ZZ= -48.9636 XY= 2.7349 XZ= -1.5147 YZ= -0.0382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8209 YY= 0.5222 ZZ= -3.3431 XY= 2.7349 XZ= -1.5147 YZ= -0.0382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7327 YYY= 6.7237 ZZZ= 2.6220 XYY= 2.0091 XXY= 12.5237 XXZ= -2.9892 XZZ= 0.7096 YZZ= 2.7193 YYZ= -0.5455 XYZ= -4.1442 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.9720 YYYY= -436.2061 ZZZZ= -98.0569 XXXY= 12.2026 XXXZ= -14.0331 YYYX= 9.0515 YYYZ= -2.8723 ZZZX= -3.1973 ZZZY= -2.6524 XXYY= -203.8189 XXZZ= -166.7491 YYZZ= -91.6072 XXYZ= -1.9936 YYXZ= -3.2575 ZZXY= 1.5114 N-N= 4.656400358082D+02 E-N=-2.729590745360D+03 KE= 7.654517199739D+02 Exact polarizability: 113.482 1.984 91.334 -4.646 -2.295 71.210 Approx polarizability: 122.733 4.380 103.623 -7.318 -4.619 84.846 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 --- -22.0672 -6.2312 -0.0042 -0.0025 0.0017 23.2210 Low frequencies --- 94.8517 125.9129 246.1800 Diagonal vibrational polarizability: 15.0854119 26.6061160 17.5359728 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 -- 92.7307 125.9088 246.1303 Red. masses -- 4.1222 2.4811 6.8092 Frc consts -- 0.0209 0.0232 0.2430 IR Inten -- 4.6196 1.3436 20.5880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.20 0.00 -0.03 0.14 0.05 0.04 -0.05 2 6 0.00 0.02 -0.00 -0.01 -0.01 0.08 0.02 -0.17 0.05 3 6 -0.00 0.01 -0.02 0.02 0.01 0.09 -0.04 -0.19 0.03 4 6 -0.01 -0.08 0.15 0.02 -0.05 0.16 -0.10 -0.12 -0.04 5 6 -0.01 -0.01 0.12 -0.03 0.04 -0.07 -0.10 0.04 0.03 6 6 0.02 -0.06 -0.11 0.11 0.06 -0.16 -0.02 0.07 0.00 7 1 -0.01 -0.03 -0.21 0.04 0.10 -0.40 -0.01 0.13 0.01 8 1 0.10 -0.22 -0.13 0.38 0.12 -0.14 -0.03 0.03 -0.00 9 1 -0.03 0.16 0.15 -0.21 0.08 -0.09 -0.06 0.09 0.04 10 1 -0.01 -0.10 0.23 0.02 0.06 -0.14 -0.19 0.06 0.09 11 1 -0.01 -0.23 0.14 0.16 -0.21 0.17 -0.14 -0.07 -0.04 12 1 -0.03 -0.04 0.29 -0.06 -0.03 0.34 -0.20 -0.17 -0.09 13 1 0.07 0.09 0.00 0.09 0.05 0.09 0.01 -0.30 0.02 14 17 -0.02 -0.01 -0.12 -0.02 0.01 -0.06 -0.01 0.27 -0.02 15 8 0.08 0.11 0.29 -0.06 -0.03 -0.05 0.19 -0.31 0.03 16 1 0.11 0.14 0.39 -0.08 -0.04 -0.14 0.16 -0.51 0.09 17 1 -0.14 0.16 -0.21 -0.06 -0.28 0.11 -0.03 0.17 -0.05 18 1 0.00 -0.02 -0.34 -0.01 0.02 0.30 0.20 0.04 -0.17 4 5 6 A A A Frequencies -- 293.2166 297.1109 335.5581 Red. masses -- 2.9562 2.1249 5.4133 Frc consts -- 0.1497 0.1105 0.3591 IR Inten -- 2.4541 3.1607 3.3919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.05 -0.03 -0.04 0.03 -0.10 -0.02 -0.11 2 6 -0.02 0.00 0.16 -0.02 -0.04 0.00 -0.04 -0.09 0.07 3 6 0.02 0.02 0.20 0.02 -0.05 -0.09 0.12 -0.02 0.13 4 6 0.07 0.17 -0.06 -0.07 0.01 -0.10 -0.04 0.10 0.10 5 6 0.11 0.02 0.04 -0.01 0.08 0.16 -0.12 0.10 -0.09 6 6 0.04 -0.04 -0.05 0.04 0.02 -0.10 -0.25 0.06 -0.01 7 1 0.02 -0.07 -0.14 -0.02 0.08 -0.32 -0.19 0.02 0.21 8 1 0.12 -0.11 -0.06 0.27 -0.08 -0.11 -0.46 0.10 -0.01 9 1 0.19 0.07 0.07 0.18 0.39 0.24 -0.24 0.00 -0.12 10 1 0.13 -0.06 0.13 -0.13 -0.05 0.47 0.03 0.07 -0.20 11 1 0.01 0.52 -0.04 -0.24 0.09 -0.12 0.06 0.10 0.11 12 1 0.17 0.11 -0.38 -0.05 -0.02 -0.22 -0.18 0.03 0.09 13 1 0.06 -0.13 0.18 0.00 -0.11 -0.10 0.25 -0.04 0.13 14 17 -0.07 -0.04 -0.05 0.07 -0.01 0.03 0.24 -0.03 -0.04 15 8 -0.01 -0.11 -0.03 -0.09 0.01 0.01 -0.14 -0.06 0.02 16 1 -0.01 -0.15 0.03 -0.08 0.06 -0.05 -0.09 0.09 0.11 17 1 -0.25 0.20 -0.08 -0.07 -0.18 0.01 -0.19 0.13 -0.11 18 1 0.02 -0.00 -0.26 -0.00 0.00 0.13 0.08 -0.01 -0.23 7 8 9 A A A Frequencies -- 422.8219 487.7437 515.5598 Red. masses -- 2.9092 2.1785 3.9230 Frc consts -- 0.3064 0.3054 0.6144 IR Inten -- 2.3454 2.9979 34.4744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.20 -0.00 -0.07 -0.05 0.02 0.22 -0.12 -0.12 2 6 -0.09 -0.03 0.05 -0.06 -0.03 -0.08 0.14 -0.16 -0.02 3 6 -0.02 -0.08 -0.07 0.01 0.02 -0.03 0.12 -0.11 0.09 4 6 0.10 -0.16 -0.04 0.12 0.01 0.01 0.02 -0.01 0.00 5 6 0.13 0.05 -0.03 0.13 0.14 -0.02 0.02 0.09 -0.01 6 6 0.08 0.09 0.07 -0.12 0.04 -0.04 0.00 0.06 -0.00 7 1 0.07 -0.06 0.07 -0.07 -0.13 0.21 0.09 0.12 0.27 8 1 0.05 0.12 0.07 -0.35 0.12 -0.04 -0.24 0.07 -0.01 9 1 0.17 0.02 -0.03 0.26 0.36 0.04 0.06 0.18 0.01 10 1 -0.01 0.13 -0.01 0.11 -0.03 0.25 -0.01 0.04 0.09 11 1 0.19 -0.34 -0.03 0.24 -0.15 0.02 0.07 0.05 0.01 12 1 -0.00 -0.13 0.18 0.00 0.03 0.20 -0.08 -0.06 -0.05 13 1 -0.04 -0.13 -0.08 -0.00 0.08 -0.02 0.05 -0.11 0.08 14 17 0.01 -0.02 0.01 -0.04 -0.01 0.00 -0.12 0.03 0.01 15 8 -0.14 -0.02 0.03 0.06 -0.07 0.03 -0.17 0.08 0.00 16 1 -0.16 0.01 -0.11 0.05 -0.18 0.11 -0.06 0.54 0.04 17 1 -0.20 0.54 -0.01 0.06 -0.36 0.02 0.23 -0.09 -0.11 18 1 0.11 0.13 -0.35 -0.11 0.05 0.33 0.38 -0.07 -0.09 10 11 12 A A A Frequencies -- 670.9733 727.0184 817.2171 Red. masses -- 2.7324 2.7334 1.9483 Frc consts -- 0.7248 0.8512 0.7666 IR Inten -- 12.2411 45.9737 47.3818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.00 0.08 -0.05 0.03 -0.12 -0.02 2 6 0.11 0.15 0.22 -0.08 0.05 -0.12 -0.02 0.01 0.03 3 6 -0.00 -0.03 0.06 -0.15 -0.12 0.22 -0.13 0.09 0.03 4 6 -0.04 -0.13 -0.08 0.01 -0.12 -0.02 -0.07 0.05 -0.06 5 6 -0.02 -0.03 -0.05 0.02 -0.03 0.00 0.00 0.05 -0.06 6 6 -0.09 -0.06 -0.08 0.05 0.04 0.00 0.11 -0.02 0.07 7 1 0.01 -0.09 0.25 0.08 -0.02 0.11 0.11 -0.01 0.07 8 1 -0.37 0.03 -0.07 -0.08 0.03 -0.01 0.10 0.06 0.08 9 1 0.19 0.29 0.05 0.04 0.02 0.02 0.21 0.16 -0.00 10 1 -0.17 -0.19 0.33 -0.12 0.04 0.06 -0.15 0.02 0.14 11 1 0.11 -0.27 -0.06 0.00 0.26 0.01 0.18 -0.26 -0.04 12 1 -0.09 -0.08 0.15 0.04 -0.22 -0.35 -0.15 0.16 0.36 13 1 0.00 -0.27 0.02 -0.06 -0.01 0.24 -0.17 -0.04 0.01 14 17 0.00 0.00 -0.00 0.05 -0.00 -0.03 0.03 -0.00 -0.01 15 8 0.06 0.09 -0.09 -0.01 0.06 -0.02 -0.03 -0.05 -0.03 16 1 0.02 0.04 -0.24 0.07 0.13 0.34 0.10 0.11 0.58 17 1 -0.26 -0.07 -0.04 0.27 -0.32 -0.02 0.09 0.10 0.01 18 1 -0.05 -0.00 0.01 -0.19 0.16 0.36 -0.04 -0.20 -0.19 13 14 15 A A A Frequencies -- 821.1577 854.8834 869.1971 Red. masses -- 1.6721 1.6714 2.1796 Frc consts -- 0.6643 0.7197 0.9702 IR Inten -- 98.6988 9.7326 32.9088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.04 0.05 0.01 0.08 0.11 0.12 -0.02 2 6 0.03 0.01 -0.02 0.01 -0.05 -0.09 -0.03 -0.01 0.08 3 6 0.14 -0.04 0.02 -0.04 0.04 0.08 -0.02 0.10 -0.08 4 6 0.03 -0.04 -0.04 0.06 -0.00 -0.04 0.06 -0.00 -0.01 5 6 -0.02 0.01 0.01 -0.07 -0.09 -0.05 -0.04 -0.15 0.04 6 6 -0.09 0.02 0.04 -0.09 0.02 -0.01 -0.04 0.05 -0.08 7 1 -0.21 -0.00 -0.37 -0.15 0.13 -0.25 0.03 0.20 0.10 8 1 0.30 -0.01 0.04 0.18 0.16 0.01 -0.18 -0.00 -0.08 9 1 0.03 -0.09 0.00 0.24 0.20 0.05 -0.04 -0.07 0.06 10 1 -0.02 0.03 -0.02 -0.16 -0.30 0.34 -0.02 -0.20 0.08 11 1 0.07 -0.10 -0.04 0.28 0.03 -0.00 -0.04 -0.06 -0.02 12 1 -0.05 -0.06 0.01 0.10 0.03 0.02 0.34 0.13 0.06 13 1 0.10 -0.15 -0.00 -0.09 0.22 0.10 0.00 -0.03 -0.10 14 17 -0.03 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 15 8 0.03 0.02 -0.07 0.00 0.01 0.04 -0.06 -0.08 -0.02 16 1 0.21 0.30 0.65 -0.05 -0.04 -0.27 0.06 0.12 0.55 17 1 0.06 0.15 0.08 0.13 0.35 0.12 0.06 -0.20 -0.05 18 1 -0.10 -0.00 -0.01 0.18 -0.04 -0.18 0.27 0.27 0.27 16 17 18 A A A Frequencies -- 913.6615 935.8558 977.3501 Red. masses -- 1.6749 2.0823 2.4364 Frc consts -- 0.8238 1.0745 1.3712 IR Inten -- 24.1801 9.7958 17.7536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.03 0.03 0.09 0.13 0.02 0.16 -0.03 2 6 -0.03 0.01 -0.02 0.03 -0.03 -0.04 -0.05 -0.02 -0.05 3 6 0.12 0.09 -0.02 -0.05 -0.08 -0.05 0.18 0.05 0.06 4 6 -0.01 -0.09 0.03 -0.11 0.06 0.11 -0.15 0.04 -0.06 5 6 -0.06 -0.03 -0.05 0.09 -0.00 -0.06 -0.01 -0.03 -0.07 6 6 0.11 0.04 -0.01 -0.01 -0.10 -0.09 0.06 -0.11 0.02 7 1 0.18 -0.07 0.29 0.00 -0.42 0.08 0.06 -0.19 0.02 8 1 -0.21 0.29 0.01 -0.15 0.17 -0.06 0.03 -0.24 0.01 9 1 -0.10 0.31 0.01 -0.06 0.23 -0.04 0.30 0.00 -0.02 10 1 -0.26 -0.03 0.17 0.32 -0.25 0.05 -0.21 -0.04 0.13 11 1 -0.16 0.24 0.03 -0.27 0.14 0.09 0.16 -0.17 -0.03 12 1 0.19 -0.13 -0.33 -0.16 -0.01 -0.07 -0.43 0.01 0.19 13 1 0.18 0.28 0.02 -0.02 0.00 -0.03 0.28 0.12 0.07 14 17 -0.01 -0.00 0.01 0.01 0.01 0.00 -0.01 -0.00 0.01 15 8 0.01 -0.02 -0.00 0.00 0.01 -0.02 -0.03 -0.04 0.05 16 1 0.03 -0.04 0.18 0.10 0.22 0.30 -0.07 -0.09 -0.11 17 1 -0.12 0.13 0.02 0.05 0.33 0.14 0.19 -0.20 -0.02 18 1 -0.13 -0.14 -0.18 0.16 0.06 -0.08 -0.06 0.24 0.28 19 20 21 A A A Frequencies -- 1024.6206 1073.4607 1085.3865 Red. masses -- 2.3008 2.1662 1.8684 Frc consts -- 1.4231 1.4707 1.2968 IR Inten -- 12.1250 5.9623 24.0362 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.04 -0.05 -0.06 -0.05 0.12 -0.03 -0.06 2 6 0.04 -0.05 0.01 0.00 0.01 0.01 -0.09 0.12 0.09 3 6 -0.02 0.19 0.06 0.02 0.03 0.02 -0.00 0.01 -0.05 4 6 -0.07 -0.17 -0.07 -0.15 -0.02 0.01 0.01 -0.06 0.05 5 6 0.09 0.09 0.04 0.16 -0.12 -0.00 0.02 0.06 -0.05 6 6 -0.08 -0.04 -0.03 -0.02 0.17 0.01 -0.08 -0.06 0.04 7 1 -0.14 -0.27 -0.14 -0.01 0.38 -0.05 -0.13 0.05 -0.21 8 1 0.01 -0.23 -0.05 0.06 0.30 0.02 0.25 0.08 0.07 9 1 -0.03 -0.21 -0.04 0.35 -0.24 0.00 0.00 0.15 -0.04 10 1 -0.01 0.35 -0.22 0.43 -0.34 0.04 0.09 -0.05 0.03 11 1 -0.16 0.02 -0.07 -0.22 -0.06 0.00 -0.08 0.16 0.05 12 1 0.01 -0.17 -0.17 -0.27 -0.07 0.00 -0.12 -0.21 -0.22 13 1 -0.18 0.42 0.09 0.06 0.10 0.04 0.34 0.01 -0.04 14 17 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 15 8 0.00 -0.02 0.01 0.01 0.00 0.00 -0.03 -0.00 -0.00 16 1 0.02 0.09 0.01 -0.01 -0.05 -0.04 -0.11 -0.41 0.09 17 1 -0.14 0.03 0.01 -0.08 -0.06 -0.05 0.54 0.09 0.02 18 1 0.39 0.08 0.02 -0.06 -0.05 -0.02 0.01 -0.06 -0.02 22 23 24 A A A Frequencies -- 1115.7835 1130.8298 1217.9478 Red. masses -- 1.3012 1.6159 1.2861 Frc consts -- 0.9545 1.2175 1.1241 IR Inten -- 26.2175 65.8925 53.5241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.08 -0.02 0.10 -0.01 -0.06 0.00 2 6 0.04 -0.01 0.04 -0.10 0.04 -0.06 -0.04 0.02 -0.02 3 6 -0.06 -0.06 -0.08 0.05 -0.03 0.03 0.00 -0.04 0.00 4 6 0.01 0.01 0.06 0.03 0.01 -0.06 -0.04 0.04 0.02 5 6 -0.01 0.01 -0.05 -0.02 0.02 0.06 0.03 -0.05 0.01 6 6 -0.00 -0.00 0.04 0.00 -0.04 -0.08 -0.00 0.06 -0.02 7 1 -0.01 0.16 -0.03 0.15 0.44 0.21 -0.05 -0.36 -0.04 8 1 0.05 -0.26 0.01 -0.19 -0.19 -0.10 -0.03 0.04 -0.02 9 1 0.32 -0.08 -0.01 -0.03 -0.17 0.02 0.19 -0.15 0.01 10 1 -0.15 0.02 0.08 0.20 -0.02 -0.10 -0.38 0.26 -0.00 11 1 0.31 0.30 0.13 0.12 -0.09 -0.05 0.03 0.00 0.03 12 1 -0.18 -0.13 -0.14 -0.32 -0.11 0.02 0.21 0.16 0.09 13 1 0.18 0.47 0.01 0.04 0.07 0.05 0.27 -0.16 -0.01 14 17 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 8 0.00 -0.01 -0.02 -0.00 0.04 -0.01 0.01 0.06 -0.02 16 1 0.06 0.15 0.10 -0.05 -0.35 0.26 -0.06 -0.36 0.11 17 1 -0.37 -0.15 -0.07 -0.30 0.11 0.04 -0.10 0.05 -0.00 18 1 0.08 0.04 0.04 0.11 -0.11 -0.22 0.48 0.09 0.02 25 26 27 A A A Frequencies -- 1249.0992 1270.9246 1292.1388 Red. masses -- 1.3777 1.2302 1.1695 Frc consts -- 1.2665 1.1708 1.1504 IR Inten -- 46.5461 15.3639 17.1763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 -0.02 -0.02 -0.05 0.03 0.03 -0.00 2 6 0.03 0.02 0.04 0.01 0.02 0.04 -0.00 -0.02 -0.02 3 6 -0.05 -0.03 -0.02 0.03 -0.04 -0.00 -0.05 -0.02 0.03 4 6 -0.00 0.01 -0.06 0.04 0.03 -0.04 0.01 0.00 -0.07 5 6 -0.01 -0.01 0.10 -0.04 -0.03 0.04 -0.01 0.01 0.01 6 6 0.01 0.03 -0.10 0.03 0.02 0.03 -0.01 -0.03 0.04 7 1 0.05 -0.15 0.09 -0.03 -0.37 -0.02 -0.04 -0.05 -0.04 8 1 -0.19 0.12 -0.10 0.08 0.30 0.07 0.14 0.24 0.09 9 1 0.02 -0.25 0.05 -0.26 0.08 0.03 -0.21 0.16 -0.00 10 1 -0.01 0.13 -0.10 0.15 -0.16 0.02 0.18 -0.08 -0.05 11 1 0.28 -0.00 -0.02 0.11 -0.05 -0.04 -0.17 -0.22 -0.11 12 1 -0.12 0.01 0.07 -0.34 -0.11 -0.00 0.18 0.13 0.10 13 1 0.42 0.32 0.05 -0.38 0.39 0.05 0.63 0.23 0.09 14 17 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 15 8 -0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 0.01 -0.00 16 1 0.03 0.18 -0.09 -0.04 -0.21 0.09 0.02 0.06 -0.00 17 1 0.50 0.25 0.12 -0.05 -0.04 -0.05 -0.33 -0.22 -0.08 18 1 -0.18 -0.07 -0.02 0.27 0.14 0.16 -0.01 -0.02 -0.08 28 29 30 A A A Frequencies -- 1317.5807 1333.4050 1354.5842 Red. masses -- 1.2950 1.1980 1.2751 Frc consts -- 1.3245 1.2550 1.3785 IR Inten -- 4.3315 22.1671 68.4156 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.01 0.08 0.03 0.00 0.03 0.02 0.00 2 6 0.03 0.02 0.02 -0.02 -0.01 -0.02 0.03 -0.03 -0.01 3 6 0.05 -0.09 0.00 0.00 0.05 -0.02 0.01 0.00 -0.01 4 6 -0.03 0.03 0.00 -0.00 -0.00 0.02 -0.09 -0.05 -0.02 5 6 0.05 -0.01 -0.00 0.01 -0.02 0.06 -0.05 0.05 0.01 6 6 -0.05 -0.01 -0.02 -0.03 -0.03 -0.02 0.01 0.05 0.01 7 1 -0.05 0.02 -0.05 -0.05 -0.16 -0.02 -0.03 -0.30 -0.01 8 1 0.01 0.12 -0.01 0.10 0.56 0.06 -0.01 -0.18 -0.02 9 1 0.10 -0.07 -0.01 0.01 -0.18 0.03 0.01 -0.06 0.00 10 1 -0.26 0.22 -0.01 -0.17 0.15 0.00 0.41 -0.28 0.01 11 1 -0.20 -0.12 -0.03 0.30 0.19 0.08 0.49 0.20 0.08 12 1 0.28 0.18 0.08 -0.25 -0.12 -0.05 0.36 0.13 0.01 13 1 -0.35 0.46 0.07 -0.04 -0.31 -0.08 -0.03 -0.07 -0.03 14 17 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 15 8 -0.03 -0.00 0.00 0.01 -0.01 0.01 -0.02 0.02 -0.00 16 1 -0.06 -0.21 0.12 0.02 0.12 -0.04 -0.07 -0.29 0.11 17 1 -0.01 -0.06 -0.01 -0.23 -0.24 -0.07 -0.04 -0.06 -0.02 18 1 -0.45 -0.16 -0.12 -0.20 -0.12 -0.19 -0.22 -0.08 -0.06 31 32 33 A A A Frequencies -- 1380.5257 1404.2730 1454.9067 Red. masses -- 1.3907 1.4212 1.9704 Frc consts -- 1.5616 1.6512 2.4575 IR Inten -- 8.0343 6.1001 214.6969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 -0.02 -0.04 0.00 -0.02 0.07 -0.05 0.01 2 6 -0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.18 0.14 0.00 3 6 0.02 -0.03 -0.01 0.01 -0.01 0.01 0.06 -0.07 0.01 4 6 -0.10 -0.02 -0.02 0.01 -0.03 0.02 -0.06 0.01 0.00 5 6 0.08 -0.00 0.02 -0.11 0.11 -0.00 -0.01 0.01 -0.00 6 6 -0.01 -0.10 0.00 0.03 -0.10 -0.02 -0.01 0.05 0.00 7 1 0.08 0.52 0.08 0.08 0.10 0.06 -0.01 -0.22 0.09 8 1 0.09 0.26 0.06 0.03 0.46 0.05 0.14 -0.14 -0.01 9 1 -0.32 0.20 -0.01 0.56 -0.43 -0.00 -0.00 -0.03 -0.01 10 1 -0.04 0.14 -0.05 0.19 -0.12 0.01 0.11 -0.09 0.03 11 1 0.45 0.15 0.07 -0.20 -0.01 -0.01 0.17 -0.16 0.01 12 1 0.26 0.15 0.04 0.24 0.06 0.01 0.26 0.09 -0.12 13 1 -0.08 0.06 -0.01 -0.08 0.05 0.01 -0.19 0.14 0.03 14 17 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 8 0.02 0.02 -0.01 0.01 0.01 -0.01 0.04 -0.08 0.02 16 1 0.01 0.01 -0.01 0.01 0.02 -0.02 0.15 0.65 -0.27 17 1 0.08 0.08 0.01 0.05 0.01 -0.01 -0.05 -0.08 -0.01 18 1 0.21 0.14 0.15 0.19 0.11 0.10 0.23 -0.05 -0.14 34 35 36 A A A Frequencies -- 1476.5105 1513.2105 1515.8149 Red. masses -- 1.1341 1.0818 1.1224 Frc consts -- 1.4567 1.4594 1.5195 IR Inten -- 37.3786 18.3528 29.4924 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.04 -0.00 -0.01 -0.00 0.02 -0.01 0.00 2 6 -0.00 0.02 -0.03 0.00 -0.00 -0.00 -0.04 0.03 -0.00 3 6 0.00 0.00 0.01 -0.00 -0.00 0.00 0.02 -0.02 -0.00 4 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.04 -0.04 5 6 -0.01 -0.00 0.01 0.04 0.06 -0.03 0.00 0.00 0.00 6 6 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.04 -0.01 0.03 7 1 -0.01 -0.05 0.01 0.05 -0.01 0.18 -0.11 0.04 -0.45 8 1 0.04 0.05 0.00 0.18 -0.06 -0.01 -0.46 0.05 0.01 9 1 0.05 0.04 0.02 -0.41 -0.51 -0.19 -0.05 -0.00 -0.01 10 1 0.02 0.04 -0.07 -0.19 -0.23 0.57 0.02 -0.02 0.02 11 1 0.02 -0.03 0.00 -0.08 0.11 -0.02 -0.15 0.50 -0.01 12 1 0.01 -0.00 -0.03 -0.02 0.04 0.13 -0.05 0.12 0.50 13 1 0.05 -0.06 -0.00 0.05 0.01 0.00 -0.02 0.03 0.00 14 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 8 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.01 -0.01 0.00 16 1 0.00 0.04 -0.02 -0.00 -0.00 0.00 0.02 0.10 -0.04 17 1 -0.37 0.59 -0.06 -0.02 0.07 -0.00 -0.04 0.02 -0.01 18 1 -0.27 0.08 0.63 -0.03 0.01 0.06 0.03 -0.01 0.02 37 38 39 A A A Frequencies -- 1527.8900 1607.6243 3049.4653 Red. masses -- 1.0983 6.7798 1.0675 Frc consts -- 1.5106 10.3237 5.8487 IR Inten -- 8.1439 255.6826 14.6157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.09 -0.01 0.03 0.02 -0.01 -0.07 2 6 -0.02 -0.02 0.01 0.35 0.42 -0.24 0.00 0.00 -0.00 3 6 0.01 -0.01 -0.00 0.00 -0.04 0.02 -0.00 0.00 0.00 4 6 0.02 -0.04 -0.03 -0.01 -0.03 -0.01 -0.00 0.00 -0.00 5 6 -0.02 -0.03 0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 6 6 -0.05 0.02 -0.03 -0.02 -0.04 -0.00 -0.00 -0.00 0.01 7 1 0.10 -0.08 0.46 0.04 0.10 0.16 0.01 -0.00 0.00 8 1 0.50 -0.09 -0.02 0.19 0.12 0.03 0.00 0.01 -0.09 9 1 0.14 0.18 0.06 0.01 0.01 0.00 0.01 0.01 -0.09 10 1 0.06 0.06 -0.19 0.02 0.02 -0.04 0.03 0.04 0.03 11 1 -0.18 0.42 -0.01 0.03 0.16 0.02 -0.00 0.00 0.00 12 1 -0.09 0.08 0.42 0.05 0.03 0.11 0.00 -0.01 0.00 13 1 -0.02 0.02 -0.00 0.06 -0.22 -0.02 0.00 0.01 -0.04 14 17 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 8 0.01 0.01 -0.00 -0.19 -0.23 0.13 -0.00 -0.00 0.00 16 1 0.01 0.02 -0.01 -0.13 -0.19 0.10 -0.01 0.00 -0.00 17 1 0.03 -0.00 0.00 -0.13 -0.17 -0.01 -0.16 -0.07 0.94 18 1 -0.02 -0.01 -0.01 0.44 0.10 -0.15 -0.07 0.24 -0.09 40 41 42 A A A Frequencies -- 3065.8518 3084.6721 3087.0662 Red. masses -- 1.0650 1.0640 1.0634 Frc consts -- 5.8979 5.9650 5.9710 IR Inten -- 19.1827 24.9710 7.4906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 4 6 -0.00 -0.00 0.01 0.01 -0.01 -0.02 0.02 -0.03 -0.05 5 6 0.03 0.04 -0.05 0.01 0.02 0.01 0.00 0.01 0.01 6 6 -0.00 -0.00 0.01 -0.03 0.01 -0.05 0.01 -0.01 0.02 7 1 0.02 0.00 -0.00 0.44 -0.05 -0.15 -0.19 0.02 0.06 8 1 0.01 0.02 -0.14 -0.04 -0.10 0.75 0.02 0.04 -0.32 9 1 -0.12 -0.14 0.84 0.00 0.00 0.00 0.00 0.00 -0.00 10 1 -0.23 -0.32 -0.25 -0.15 -0.20 -0.15 -0.06 -0.09 -0.07 11 1 0.02 0.01 -0.12 -0.04 -0.02 0.27 -0.11 -0.07 0.77 12 1 0.00 0.01 -0.00 -0.05 0.13 -0.05 -0.15 0.39 -0.15 13 1 0.00 -0.00 0.01 0.00 0.01 -0.09 0.01 0.03 -0.16 14 17 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 17 1 -0.01 -0.01 0.09 -0.01 -0.00 0.06 0.00 0.00 -0.02 18 1 -0.00 0.02 -0.01 -0.02 0.06 -0.02 0.01 -0.02 0.01 43 44 45 A A A Frequencies -- 3106.6682 3115.1160 3139.1302 Red. masses -- 1.0820 1.0986 1.1041 Frc consts -- 6.1527 6.2813 6.4106 IR Inten -- 22.9451 20.8535 16.1501 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 5 6 0.00 0.00 0.00 -0.03 -0.04 -0.07 0.00 0.00 0.01 6 6 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.07 0.00 0.06 7 1 0.01 -0.00 -0.00 0.20 -0.02 -0.06 0.80 -0.09 -0.24 8 1 -0.00 -0.00 0.01 -0.01 -0.02 0.10 0.01 0.07 -0.50 9 1 0.00 0.01 -0.02 -0.07 -0.09 0.45 0.02 0.03 -0.13 10 1 -0.02 -0.02 -0.02 0.42 0.57 0.41 -0.03 -0.05 -0.03 11 1 -0.01 -0.01 0.10 -0.02 -0.01 0.14 -0.00 -0.00 0.01 12 1 -0.07 0.18 -0.06 -0.06 0.15 -0.05 0.02 -0.04 0.01 13 1 -0.03 -0.15 0.96 0.00 0.00 -0.01 -0.00 -0.00 0.01 14 17 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.00 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.04 18 1 -0.01 0.02 -0.01 -0.00 0.01 -0.00 0.03 -0.10 0.03 46 47 48 A A A Frequencies -- 3148.3003 3156.9191 3402.5104 Red. masses -- 1.1051 1.0965 1.0646 Frc consts -- 6.4535 6.4386 7.2618 IR Inten -- 6.1462 1.5787 361.4803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.02 -0.07 0.04 0.00 0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.02 -0.07 0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 7 1 0.02 -0.00 -0.01 0.04 -0.01 -0.01 0.00 0.00 -0.00 8 1 -0.00 0.00 -0.02 0.00 0.01 -0.09 0.00 0.00 0.00 9 1 0.02 0.02 -0.10 0.00 0.00 -0.01 -0.00 0.00 -0.00 10 1 -0.02 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.07 0.03 -0.50 0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 -0.30 0.74 -0.25 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.02 -0.13 -0.00 0.00 -0.01 -0.00 -0.00 0.01 14 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 0.01 0.01 16 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.96 -0.21 -0.15 17 1 0.00 0.00 -0.01 0.05 0.01 -0.25 -0.00 -0.00 0.01 18 1 0.00 -0.00 0.00 -0.26 0.87 -0.30 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 17 and mass 34.96885 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 133.04202 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 662.471453 1339.914261 1870.696081 X 0.999718 0.023719 -0.000596 Y -0.023714 0.999699 0.006310 Z 0.000746 -0.006294 0.999980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13074 0.06464 0.04630 Rotational constants (GHZ): 2.72426 1.34691 0.96474 Zero-point vibrational energy 407366.2 (Joules/Mol) 97.36286 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 133.42 181.15 354.13 421.87 427.48 (Kelvin) 482.79 608.35 701.75 741.78 965.38 1046.02 1175.79 1181.46 1229.99 1250.58 1314.56 1346.49 1406.19 1474.20 1544.47 1561.63 1605.36 1627.01 1752.36 1797.18 1828.58 1859.10 1895.70 1918.47 1948.94 1986.27 2020.44 2093.29 2124.37 2177.17 2180.92 2198.29 2313.01 4387.50 4411.08 4438.16 4441.60 4469.80 4481.96 4516.51 4529.70 4542.10 4895.45 Zero-point correction= 0.155158 (Hartree/Particle) Thermal correction to Energy= 0.162777 Thermal correction to Enthalpy= 0.163721 Thermal correction to Gibbs Free Energy= 0.122636 Sum of electronic and zero-point Energies= -769.741153 Sum of electronic and thermal Energies= -769.733534 Sum of electronic and thermal Enthalpies= -769.732590 Sum of electronic and thermal Free Energies= -769.773675 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.144 29.041 86.471 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.569 Rotational 0.889 2.981 28.897 Vibrational 100.366 23.079 17.005 Vibration 1 0.602 1.954 3.602 Vibration 2 0.611 1.927 3.008 Vibration 3 0.661 1.769 1.758 Vibration 4 0.688 1.686 1.455 Vibration 5 0.691 1.679 1.433 Vibration 6 0.717 1.604 1.233 Vibration 7 0.785 1.421 0.882 Vibration 8 0.844 1.277 0.689 Vibration 9 0.871 1.216 0.620 Q Log10(Q) Ln(Q) Total Bot 0.390479D-56 -56.408402 -129.885145 Total V=0 0.910069D+15 14.959074 34.444542 Vib (Bot) 0.140343D-69 -69.852808 -160.842035 Vib (Bot) 1 0.221616D+01 0.345600 0.795774 Vib (Bot) 2 0.162078D+01 0.209725 0.482910 Vib (Bot) 3 0.794404D+00 -0.099958 -0.230163 Vib (Bot) 4 0.651042D+00 -0.186391 -0.429182 Vib (Bot) 5 0.641123D+00 -0.193059 -0.444534 Vib (Bot) 6 0.554907D+00 -0.255780 -0.588954 Vib (Bot) 7 0.414382D+00 -0.382599 -0.880967 Vib (Bot) 8 0.340613D+00 -0.467739 -1.077008 Vib (Bot) 9 0.314357D+00 -0.502577 -1.157226 Vib (V=0) 0.327091D+02 1.514668 3.487652 Vib (V=0) 1 0.277186D+01 0.442771 1.019519 Vib (V=0) 2 0.219616D+01 0.341663 0.786708 Vib (V=0) 3 0.143866D+01 0.157958 0.363711 Vib (V=0) 4 0.132089D+01 0.120866 0.278303 Vib (V=0) 5 0.131304D+01 0.118279 0.272347 Vib (V=0) 6 0.124694D+01 0.095846 0.220694 Vib (V=0) 7 0.114939D+01 0.060469 0.139235 Vib (V=0) 8 0.110499D+01 0.043360 0.099839 Vib (V=0) 9 0.109061D+01 0.037669 0.086737 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.603166D+08 7.780437 17.915119 Rotational 0.461285D+06 5.663969 13.041771 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050548 -0.000062813 -0.000083884 2 6 0.000223105 0.000153121 -0.000008272 3 6 -0.000049242 -0.000126445 0.000129766 4 6 0.000019293 0.000022652 -0.000025400 5 6 -0.000041178 0.000029562 0.000019181 6 6 -0.000020520 0.000020003 0.000049102 7 1 0.000002207 0.000040084 0.000006913 8 1 -0.000016672 0.000022148 0.000020953 9 1 0.000013871 0.000025411 -0.000024551 10 1 -0.000003252 0.000023654 0.000012306 11 1 -0.000015321 -0.000005487 0.000031356 12 1 -0.000007563 -0.000015382 -0.000000090 13 1 0.000033663 -0.000016938 -0.000047382 14 17 0.000024372 -0.000040351 -0.000074302 15 8 -0.000216141 -0.000085064 0.000049807 16 1 0.000048826 -0.000041481 -0.000009385 17 1 -0.000021355 0.000059525 -0.000040441 18 1 -0.000024640 -0.000002199 -0.000005675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223105 RMS 0.000063050 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000189698 RMS 0.000025542 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00248 0.00484 0.00492 0.01432 0.01882 Eigenvalues --- 0.03042 0.03344 0.03934 0.04016 0.04041 Eigenvalues --- 0.04055 0.04350 0.04889 0.05249 0.05740 Eigenvalues --- 0.05818 0.06560 0.07023 0.07224 0.07500 Eigenvalues --- 0.07847 0.08460 0.09558 0.10372 0.13625 Eigenvalues --- 0.16124 0.17719 0.18729 0.19824 0.21270 Eigenvalues --- 0.22498 0.23976 0.25314 0.26145 0.27350 Eigenvalues --- 0.30946 0.33446 0.33596 0.33943 0.34035 Eigenvalues --- 0.34127 0.34368 0.34784 0.34932 0.35231 Eigenvalues --- 0.37033 0.42086 0.66902 Angle between quadratic step and forces= 54.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014315 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78679 0.00007 0.00000 0.00023 0.00023 2.78701 R2 2.94811 -0.00002 0.00000 -0.00007 -0.00007 2.94804 R3 2.07840 -0.00004 0.00000 -0.00015 -0.00015 2.07826 R4 2.06288 0.00002 0.00000 0.00007 0.00007 2.06295 R5 2.82913 -0.00000 0.00000 -0.00014 -0.00014 2.82900 R6 2.40061 0.00019 0.00000 0.00036 0.00036 2.40097 R7 2.93328 0.00004 0.00000 0.00037 0.00037 2.93365 R8 2.07005 0.00002 0.00000 0.00006 0.00006 2.07011 R9 3.41837 -0.00006 0.00000 -0.00055 -0.00055 3.41782 R10 2.90238 0.00001 0.00000 -0.00005 -0.00005 2.90234 R11 2.06925 0.00001 0.00000 0.00004 0.00004 2.06929 R12 2.06456 -0.00001 0.00000 -0.00002 -0.00002 2.06454 R13 2.89236 -0.00001 0.00000 -0.00003 -0.00003 2.89233 R14 2.07247 0.00002 0.00000 0.00006 0.00006 2.07254 R15 2.06920 0.00000 0.00000 0.00001 0.00001 2.06922 R16 2.06540 0.00000 0.00000 0.00002 0.00002 2.06542 R17 2.06967 0.00000 0.00000 0.00001 0.00001 2.06968 R18 1.87732 0.00000 0.00000 0.00000 0.00000 1.87732 A1 1.91805 -0.00003 0.00000 -0.00020 -0.00020 1.91784 A2 1.86585 0.00002 0.00000 0.00033 0.00033 1.86618 A3 1.91636 0.00000 0.00000 -0.00016 -0.00016 1.91620 A4 1.89533 0.00000 0.00000 0.00002 0.00002 1.89535 A5 1.96976 0.00001 0.00000 0.00014 0.00014 1.96991 A6 1.89532 -0.00001 0.00000 -0.00011 -0.00011 1.89521 A7 2.07241 0.00002 0.00000 0.00024 0.00024 2.07265 A8 2.06832 -0.00002 0.00000 -0.00019 -0.00019 2.06813 A9 2.14156 -0.00000 0.00000 -0.00002 -0.00002 2.14154 A10 1.91517 -0.00004 0.00000 -0.00039 -0.00039 1.91478 A11 1.86850 0.00002 0.00000 0.00001 0.00001 1.86852 A12 1.94511 0.00002 0.00000 0.00023 0.00023 1.94534 A13 1.91260 -0.00001 0.00000 -0.00024 -0.00024 1.91236 A14 1.96204 0.00000 0.00000 0.00003 0.00003 1.96207 A15 1.85707 0.00001 0.00000 0.00037 0.00037 1.85744 A16 1.92905 0.00002 0.00000 0.00008 0.00008 1.92914 A17 1.89792 -0.00001 0.00000 -0.00008 -0.00008 1.89784 A18 1.87249 -0.00001 0.00000 -0.00012 -0.00012 1.87237 A19 1.93193 -0.00000 0.00000 0.00007 0.00007 1.93200 A20 1.94631 -0.00000 0.00000 -0.00000 -0.00000 1.94631 A21 1.88418 0.00000 0.00000 0.00004 0.00004 1.88421 A22 1.94859 0.00000 0.00000 0.00015 0.00015 1.94874 A23 1.92089 0.00001 0.00000 0.00004 0.00004 1.92093 A24 1.88936 -0.00000 0.00000 0.00003 0.00003 1.88939 A25 1.92386 -0.00000 0.00000 -0.00006 -0.00006 1.92379 A26 1.91315 -0.00000 0.00000 0.00002 0.00002 1.91317 A27 1.86581 -0.00001 0.00000 -0.00019 -0.00019 1.86561 A28 1.94351 0.00001 0.00000 -0.00009 -0.00009 1.94343 A29 1.87194 -0.00000 0.00000 0.00005 0.00005 1.87199 A30 1.89803 0.00000 0.00000 0.00013 0.00013 1.89816 A31 1.94334 -0.00001 0.00000 -0.00021 -0.00021 1.94313 A32 1.92895 -0.00000 0.00000 0.00012 0.00012 1.92907 A33 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87559 A34 1.95205 -0.00007 0.00000 -0.00043 -0.00043 1.95163 D1 -0.88911 -0.00002 0.00000 -0.00051 -0.00051 -0.88962 D2 2.20845 0.00000 0.00000 0.00025 0.00025 2.20870 D3 1.16467 -0.00002 0.00000 -0.00041 -0.00041 1.16426 D4 -2.02096 0.00001 0.00000 0.00035 0.00035 -2.02060 D5 -3.06565 -0.00002 0.00000 -0.00044 -0.00044 -3.06609 D6 0.03191 0.00001 0.00000 0.00032 0.00032 0.03223 D7 0.88478 0.00000 0.00000 0.00008 0.00008 0.88486 D8 3.01497 -0.00000 0.00000 -0.00019 -0.00019 3.01478 D9 -1.24484 0.00000 0.00000 -0.00010 -0.00010 -1.24495 D10 -1.15059 -0.00001 0.00000 -0.00021 -0.00021 -1.15080 D11 0.97960 -0.00001 0.00000 -0.00048 -0.00048 0.97912 D12 3.00297 -0.00001 0.00000 -0.00039 -0.00039 3.00257 D13 3.03018 -0.00000 0.00000 -0.00018 -0.00018 3.03000 D14 -1.12281 -0.00001 0.00000 -0.00045 -0.00045 -1.12326 D15 0.90056 -0.00001 0.00000 -0.00037 -0.00037 0.90020 D16 0.90945 0.00001 0.00000 0.00028 0.00028 0.90973 D17 -1.16489 0.00003 0.00000 0.00078 0.00078 -1.16411 D18 3.09427 0.00000 0.00000 0.00020 0.00020 3.09447 D19 -2.18616 -0.00002 0.00000 -0.00051 -0.00051 -2.18667 D20 2.02269 -0.00000 0.00000 -0.00001 -0.00001 2.02268 D21 -0.00134 -0.00003 0.00000 -0.00059 -0.00059 -0.00193 D22 -3.12358 -0.00001 0.00000 -0.00014 -0.00014 -3.12372 D23 -0.02787 0.00002 0.00000 0.00066 0.00066 -0.02720 D24 -0.91134 0.00001 0.00000 0.00010 0.00010 -0.91124 D25 1.21271 0.00001 0.00000 0.00019 0.00019 1.21290 D26 -3.03680 0.00000 0.00000 0.00013 0.00013 -3.03666 D27 1.13560 -0.00000 0.00000 -0.00025 -0.00025 1.13535 D28 -3.02353 -0.00000 0.00000 -0.00016 -0.00016 -3.02369 D29 -0.98985 -0.00000 0.00000 -0.00022 -0.00022 -0.99007 D30 -3.08640 0.00000 0.00000 0.00008 0.00008 -3.08632 D31 -0.96234 0.00001 0.00000 0.00017 0.00017 -0.96217 D32 1.07134 0.00000 0.00000 0.00011 0.00011 1.07144 D33 0.99418 0.00000 0.00000 -0.00003 -0.00003 0.99415 D34 -1.14817 -0.00000 0.00000 -0.00008 -0.00008 -1.14824 D35 3.10155 0.00000 0.00000 0.00011 0.00011 3.10166 D36 -1.10969 0.00000 0.00000 -0.00003 -0.00003 -1.10972 D37 3.03115 -0.00000 0.00000 -0.00008 -0.00008 3.03107 D38 0.99768 0.00000 0.00000 0.00011 0.00011 0.99779 D39 3.07551 0.00000 0.00000 -0.00013 -0.00013 3.07539 D40 0.93317 -0.00000 0.00000 -0.00018 -0.00018 0.93299 D41 -1.10030 0.00000 0.00000 0.00001 0.00001 -1.10029 D42 -0.97962 -0.00001 0.00000 -0.00002 -0.00002 -0.97964 D43 -3.06795 -0.00001 0.00000 0.00011 0.00011 -3.06783 D44 1.13200 -0.00000 0.00000 0.00017 0.00017 1.13217 D45 1.16103 0.00000 0.00000 0.00009 0.00009 1.16112 D46 -0.92730 0.00000 0.00000 0.00022 0.00022 -0.92707 D47 -3.01053 0.00001 0.00000 0.00028 0.00028 -3.01025 D48 -3.07305 -0.00001 0.00000 -0.00017 -0.00017 -3.07322 D49 1.12181 -0.00001 0.00000 -0.00004 -0.00004 1.12178 D50 -0.96143 -0.00000 0.00000 0.00002 0.00002 -0.96140 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000509 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-1.833902D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4747 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.5601 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0998 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4971 -DE/DX = 0.0 ! ! R6 R(2,15) 1.2703 -DE/DX = 0.0002 ! ! R7 R(3,4) 1.5522 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0954 -DE/DX = 0.0 ! ! R9 R(3,14) 1.8089 -DE/DX = -0.0001 ! ! R10 R(4,5) 1.5359 -DE/DX = 0.0 ! ! R11 R(4,11) 1.095 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0925 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5306 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0967 -DE/DX = 0.0 ! ! R15 R(5,10) 1.095 -DE/DX = 0.0 ! ! R16 R(6,7) 1.093 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0952 -DE/DX = 0.0 ! ! R18 R(15,16) 0.9934 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.8961 -DE/DX = 0.0 ! ! A2 A(2,1,17) 106.9055 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.7992 -DE/DX = 0.0 ! ! A4 A(6,1,17) 108.5946 -DE/DX = 0.0 ! ! A5 A(6,1,18) 112.8592 -DE/DX = 0.0 ! ! A6 A(17,1,18) 108.5937 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.7405 -DE/DX = 0.0 ! ! A8 A(1,2,15) 118.5061 -DE/DX = 0.0 ! ! A9 A(3,2,15) 122.7025 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.731 -DE/DX = 0.0 ! ! A11 A(2,3,13) 107.0573 -DE/DX = 0.0 ! ! A12 A(2,3,14) 111.4469 -DE/DX = 0.0 ! ! A13 A(4,3,13) 109.584 -DE/DX = 0.0 ! ! A14 A(4,3,14) 112.4167 -DE/DX = 0.0 ! ! A15 A(13,3,14) 106.4021 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.5265 -DE/DX = 0.0 ! ! A17 A(3,4,11) 108.7428 -DE/DX = 0.0 ! ! A18 A(3,4,12) 107.2859 -DE/DX = 0.0 ! ! A19 A(5,4,11) 110.6915 -DE/DX = 0.0 ! ! A20 A(5,4,12) 111.5151 -DE/DX = 0.0 ! ! A21 A(11,4,12) 107.9553 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.6462 -DE/DX = 0.0 ! ! A23 A(4,5,9) 110.059 -DE/DX = 0.0 ! ! A24 A(4,5,10) 108.2522 -DE/DX = 0.0 ! ! A25 A(6,5,9) 110.2288 -DE/DX = 0.0 ! ! A26 A(6,5,10) 109.6155 -DE/DX = 0.0 ! ! A27 A(9,5,10) 106.9029 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.3551 -DE/DX = 0.0 ! ! A29 A(1,6,7) 107.2544 -DE/DX = 0.0 ! ! A30 A(1,6,8) 108.7489 -DE/DX = 0.0 ! ! A31 A(5,6,7) 111.3452 -DE/DX = 0.0 ! ! A32 A(5,6,8) 110.5204 -DE/DX = 0.0 ! ! A33 A(7,6,8) 107.4639 -DE/DX = 0.0 ! ! A34 A(2,15,16) 111.8444 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -50.9424 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 126.5348 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 66.7305 -DE/DX = 0.0 ! ! D4 D(17,1,2,15) -115.7923 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -175.6491 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) 1.8281 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 50.6941 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 172.7452 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -71.3242 -DE/DX = 0.0 ! ! D10 D(17,1,6,5) -65.9242 -DE/DX = 0.0 ! ! D11 D(17,1,6,7) 56.1269 -DE/DX = 0.0 ! ! D12 D(17,1,6,8) 172.0575 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) 173.6167 -DE/DX = 0.0 ! ! D14 D(18,1,6,7) -64.3322 -DE/DX = 0.0 ! ! D15 D(18,1,6,8) 51.5984 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 52.1074 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -66.7431 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 177.2884 -DE/DX = 0.0 ! ! D19 D(15,2,3,4) -125.258 -DE/DX = 0.0 ! ! D20 D(15,2,3,13) 115.8915 -DE/DX = 0.0 ! ! D21 D(15,2,3,14) -0.0769 -DE/DX = 0.0 ! ! D22 D(1,2,15,16) -178.9679 -DE/DX = 0.0 ! ! D23 D(3,2,15,16) -1.5967 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -52.2162 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) 69.4831 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) -173.9956 -DE/DX = 0.0 ! ! D27 D(13,3,4,5) 65.0651 -DE/DX = 0.0 ! ! D28 D(13,3,4,11) -173.2356 -DE/DX = 0.0 ! ! D29 D(13,3,4,12) -56.7143 -DE/DX = 0.0 ! ! D30 D(14,3,4,5) -176.8374 -DE/DX = 0.0 ! ! D31 D(14,3,4,11) -55.1381 -DE/DX = 0.0 ! ! D32 D(14,3,4,12) 61.3832 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 56.9621 -DE/DX = 0.0 ! ! D34 D(3,4,5,9) -65.7852 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) 177.7055 -DE/DX = 0.0 ! ! D36 D(11,4,5,6) -63.5804 -DE/DX = 0.0 ! ! D37 D(11,4,5,9) 173.6723 -DE/DX = 0.0 ! ! D38 D(11,4,5,10) 57.163 -DE/DX = 0.0 ! ! D39 D(12,4,5,6) 176.2138 -DE/DX = 0.0 ! ! D40 D(12,4,5,9) 53.4665 -DE/DX = 0.0 ! ! D41 D(12,4,5,10) -63.0428 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) -56.1282 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) -175.7804 -DE/DX = 0.0 ! ! D44 D(4,5,6,8) 64.8588 -DE/DX = 0.0 ! ! D45 D(9,5,6,1) 66.5221 -DE/DX = 0.0 ! ! D46 D(9,5,6,7) -53.1301 -DE/DX = 0.0 ! ! D47 D(9,5,6,8) -172.4909 -DE/DX = 0.0 ! ! D48 D(10,5,6,1) -176.0726 -DE/DX = 0.0 ! ! D49 D(10,5,6,7) 64.2752 -DE/DX = 0.0 ! ! D50 D(10,5,6,8) -55.0856 -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 0.116561D+01 0.296268D+01 0.988243D+01 x -0.504627D+00 -0.128263D+01 -0.427841D+01 y -0.400556D+00 -0.101811D+01 -0.339606D+01 z -0.971364D+00 -0.246896D+01 -0.823557D+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 0.920088D+02 0.136343D+02 0.151702D+02 aniso 0.378631D+02 0.561073D+01 0.624278D+01 xx 0.911548D+02 0.135077D+02 0.150294D+02 yx 0.604073D+01 0.895144D+00 0.995982D+00 yy 0.729229D+02 0.108061D+02 0.120234D+02 zx -0.433019D+01 -0.641667D+00 -0.713951D+00 zy -0.642894D+01 -0.952670D+00 -0.105999D+01 zz 0.111949D+03 0.165891D+02 0.184578D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.15224422 0.19951913 0.14078258 6 -1.09216423 1.29244207 -2.10045846 6 0.48959222 1.93742250 -4.35568453 6 2.10558321 -0.38528145 -5.12884556 6 3.58383260 -1.40152077 -2.84721015 6 1.82441990 -2.09324679 -0.65821332 1 2.89326465 -2.68213846 1.00811753 1 0.58770384 -3.66516004 -1.19033406 1 4.98353223 -0.00437522 -2.22755067 1 4.63449419 -3.07889525 -3.45063465 1 0.85182951 -1.84205930 -5.89545383 1 3.37208771 0.22449140 -6.64097758 1 1.73469524 3.49456896 -3.79879426 17 -1.42677656 3.10824578 -6.93288329 8 -3.47741995 1.56173993 -2.06934260 1 -4.12003979 2.28274269 -3.67916013 1 1.38479309 1.67626681 0.92805876 1 -1.26544682 -0.29677394 1.55475037 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.116561D+01 0.296268D+01 0.988243D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.116561D+01 0.296268D+01 0.988243D+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 0.920088D+02 0.136343D+02 0.151702D+02 aniso 0.378631D+02 0.561073D+01 0.624278D+01 xx 0.969662D+02 0.143689D+02 0.159876D+02 yx -0.131999D+02 -0.195603D+01 -0.217638D+01 yy 0.806268D+02 0.119477D+02 0.132936D+02 zx 0.637908D+01 0.945283D+00 0.105177D+01 zy -0.128546D+02 -0.190485D+01 -0.211943D+01 zz 0.984333D+02 0.145863D+02 0.162295D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C6H10Cl1O1(1+)\BESSELMAN\19- Jan-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\C6H11O(+1) R-protonated 2-chlorocyclohexanone in water\\1, 1\C,0.0486428101,-0.1309190968,-0.0606802011\C,0.0178455318,-0.2110093 715,1.4115266404\C,1.3136653377,-0.1881457297,2.1609770769\C,2.1587739 767,1.0330092509,1.7093337652\C,2.2947026782,1.057746814,0.1796859774\ 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THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 20 minutes 33.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 43.6 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 19 05:56:07 2021.