Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/ax3-run/10023747/Gau-680507.inp" -scrdir="/home/rzepa/ax3-run/10023747/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 680508. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 9-Dec-2016 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=500000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.78377.ax4-login/rwf ---------------------------------------------------------------------- # opt wb97xd/gen pseudo=read scrf=(cpcm,solvent=chloroform) freq NMR i ntegral=(acc2e=12,grid=ultrafine) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2101,71=1,72=7,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7,87=12/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/87=12/1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2105,71=1,72=7,74=-58,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7,87=12/2; 7/87=12/1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ DBEZHG ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Hg 2.7439 5.0233 -0.229 Cl 4.3615 3.6545 0.7116 C 1.346 6.0921 -1.2638 C 0.6882 5.3099 -2.2363 C -0.2891 5.9299 -3.0196 C -0.5783 7.2807 -2.8602 C 0.0791 8.0656 -1.9289 C 1.0402 7.4409 -1.1308 H 1.4998 7.9544 -0.4771 C -0.2331 9.5344 -1.7867 H 0.2735 9.9054 -1.0344 H -1.1926 9.6497 -1.6227 H 0.0155 10.0033 -2.6101 H 0.92959 4.27606 -2.36976 C -1.0545 5.1063 -4.07196 H -0.3633 4.70868 -4.78543 H -1.57086 4.30285 -3.58954 H -1.76113 5.73514 -4.57209 O -1.58355 7.8775 -3.68373 H -2.42037 7.8849 -3.21334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3184 estimate D2E/DX2 ! ! R2 R(1,3) 2.0414 estimate D2E/DX2 ! ! R3 R(3,4) 1.4108 estimate D2E/DX2 ! ! R4 R(3,8) 1.3894 estimate D2E/DX2 ! ! R5 R(4,5) 1.3975 estimate D2E/DX2 ! ! R6 R(4,14) 1.07 estimate D2E/DX2 ! ! R7 R(5,6) 1.3906 estimate D2E/DX2 ! ! R8 R(5,15) 1.54 estimate D2E/DX2 ! ! R9 R(6,7) 1.384 estimate D2E/DX2 ! ! R10 R(6,19) 1.43 estimate D2E/DX2 ! ! R11 R(7,8) 1.3968 estimate D2E/DX2 ! ! R12 R(7,10) 1.5083 estimate D2E/DX2 ! ! R13 R(8,9) 0.9499 estimate D2E/DX2 ! ! R14 R(10,11) 0.9799 estimate D2E/DX2 ! ! R15 R(10,12) 0.9802 estimate D2E/DX2 ! ! R16 R(10,13) 0.9796 estimate D2E/DX2 ! ! R17 R(15,16) 1.07 estimate D2E/DX2 ! ! R18 R(15,17) 1.07 estimate D2E/DX2 ! ! R19 R(15,18) 1.07 estimate D2E/DX2 ! ! R20 R(19,20) 0.96 estimate D2E/DX2 ! ! A1 A(1,3,4) 112.2366 estimate D2E/DX2 ! ! A2 A(1,3,8) 127.6223 estimate D2E/DX2 ! ! A3 A(4,3,8) 120.1061 estimate D2E/DX2 ! ! A4 A(3,4,5) 117.8045 estimate D2E/DX2 ! ! A5 A(3,4,14) 121.0977 estimate D2E/DX2 ! ! A6 A(5,4,14) 121.0977 estimate D2E/DX2 ! ! A7 A(4,5,6) 120.8064 estimate D2E/DX2 ! ! A8 A(4,5,15) 119.5585 estimate D2E/DX2 ! ! A9 A(6,5,15) 119.635 estimate D2E/DX2 ! ! A10 A(5,6,7) 121.9538 estimate D2E/DX2 ! ! A11 A(5,6,19) 119.0509 estimate D2E/DX2 ! ! A12 A(7,6,19) 118.9953 estimate D2E/DX2 ! ! A13 A(6,7,8) 117.2375 estimate D2E/DX2 ! ! A14 A(6,7,10) 121.1559 estimate D2E/DX2 ! ! A15 A(8,7,10) 121.6066 estimate D2E/DX2 ! ! A16 A(3,8,7) 122.0681 estimate D2E/DX2 ! ! A17 A(3,8,9) 118.9592 estimate D2E/DX2 ! ! A18 A(7,8,9) 118.9727 estimate D2E/DX2 ! ! A19 A(7,10,11) 109.5148 estimate D2E/DX2 ! ! A20 A(7,10,12) 109.4465 estimate D2E/DX2 ! ! A21 A(7,10,13) 109.5325 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4555 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4433 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4348 estimate D2E/DX2 ! ! A25 A(5,15,16) 109.4712 estimate D2E/DX2 ! ! A26 A(5,15,17) 109.4712 estimate D2E/DX2 ! ! A27 A(5,15,18) 109.4712 estimate D2E/DX2 ! ! A28 A(16,15,17) 109.4713 estimate D2E/DX2 ! ! A29 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A30 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! A31 A(6,19,20) 109.5 estimate D2E/DX2 ! ! A32 L(2,1,3,14,-1) 173.8473 estimate D2E/DX2 ! ! A33 L(2,1,3,14,-2) 184.2668 estimate D2E/DX2 ! ! D1 D(1,3,4,5) -179.6319 estimate D2E/DX2 ! ! D2 D(1,3,4,14) 0.3681 estimate D2E/DX2 ! ! D3 D(8,3,4,5) -1.621 estimate D2E/DX2 ! ! D4 D(8,3,4,14) 178.379 estimate D2E/DX2 ! ! D5 D(1,3,8,7) 178.282 estimate D2E/DX2 ! ! D6 D(1,3,8,9) -1.6608 estimate D2E/DX2 ! ! D7 D(4,3,8,7) 0.6067 estimate D2E/DX2 ! ! D8 D(4,3,8,9) -179.3361 estimate D2E/DX2 ! ! D9 D(3,4,5,6) 1.359 estimate D2E/DX2 ! ! D10 D(3,4,5,15) -178.6461 estimate D2E/DX2 ! ! D11 D(14,4,5,6) -178.641 estimate D2E/DX2 ! ! D12 D(14,4,5,15) 1.3539 estimate D2E/DX2 ! ! D13 D(4,5,6,7) -0.0534 estimate D2E/DX2 ! ! D14 D(4,5,6,19) 179.8712 estimate D2E/DX2 ! ! D15 D(15,5,6,7) 179.9517 estimate D2E/DX2 ! ! D16 D(15,5,6,19) -0.1237 estimate D2E/DX2 ! ! D17 D(4,5,15,16) -60.2213 estimate D2E/DX2 ! ! D18 D(4,5,15,17) 59.7787 estimate D2E/DX2 ! ! D19 D(4,5,15,18) 179.7787 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 119.7736 estimate D2E/DX2 ! ! D21 D(6,5,15,17) -120.2264 estimate D2E/DX2 ! ! D22 D(6,5,15,18) -0.2264 estimate D2E/DX2 ! ! D23 D(5,6,7,8) -0.9828 estimate D2E/DX2 ! ! D24 D(5,6,7,10) 178.9869 estimate D2E/DX2 ! ! D25 D(19,6,7,8) 179.0925 estimate D2E/DX2 ! ! D26 D(19,6,7,10) -0.9378 estimate D2E/DX2 ! ! D27 D(5,6,19,20) 95.7703 estimate D2E/DX2 ! ! D28 D(7,6,19,20) -84.3028 estimate D2E/DX2 ! ! D29 D(6,7,8,3) 0.7028 estimate D2E/DX2 ! ! D30 D(6,7,8,9) -179.3544 estimate D2E/DX2 ! ! D31 D(10,7,8,3) -179.2667 estimate D2E/DX2 ! ! D32 D(10,7,8,9) 0.6761 estimate D2E/DX2 ! ! D33 D(6,7,10,11) 175.4193 estimate D2E/DX2 ! ! D34 D(6,7,10,12) 55.4271 estimate D2E/DX2 ! ! D35 D(6,7,10,13) -64.5506 estimate D2E/DX2 ! ! D36 D(8,7,10,11) -4.6123 estimate D2E/DX2 ! ! D37 D(8,7,10,12) -124.6046 estimate D2E/DX2 ! ! D38 D(8,7,10,13) 115.4178 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 101 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.743900 5.023300 -0.229000 2 17 0 4.361500 3.654500 0.711600 3 6 0 1.346000 6.092100 -1.263800 4 6 0 0.688200 5.309900 -2.236300 5 6 0 -0.289100 5.929900 -3.019600 6 6 0 -0.578300 7.280700 -2.860200 7 6 0 0.079100 8.065600 -1.928900 8 6 0 1.040200 7.440900 -1.130800 9 1 0 1.499800 7.954400 -0.477100 10 6 0 -0.233100 9.534400 -1.786700 11 1 0 0.273500 9.905400 -1.034400 12 1 0 -1.192600 9.649700 -1.622700 13 1 0 0.015500 10.003300 -2.610100 14 1 0 0.929588 4.276062 -2.369760 15 6 0 -1.054495 5.106302 -4.071957 16 1 0 -0.363296 4.708680 -4.785428 17 1 0 -1.570860 4.302849 -3.589536 18 1 0 -1.761130 5.735137 -4.572091 19 8 0 -1.583551 7.877497 -3.683732 20 1 0 -2.420375 7.884898 -3.213337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.318398 0.000000 3 C 2.041389 4.351705 0.000000 4 C 2.887438 4.992354 1.410778 0.000000 5 C 4.220007 6.381801 2.404723 1.397524 0.000000 6 C 4.801675 7.092863 2.768428 2.424320 1.390577 7 C 4.387073 6.690964 2.437641 2.838905 2.426193 8 C 3.092026 5.363049 1.389411 2.426354 2.760023 9 H 3.193851 5.300139 2.027489 3.278240 3.709861 10 C 5.624854 7.869249 3.823141 4.347106 3.809934 11 H 5.530501 7.670333 3.967888 4.768140 4.479078 12 H 6.232336 8.499377 4.385182 4.769463 4.074869 13 H 6.157451 8.380255 4.345140 4.756076 4.105248 14 H 2.903954 4.653938 2.166689 1.070000 2.154686 15 C 5.403982 7.370424 3.823601 2.539306 1.540000 16 H 5.524010 7.324774 4.151796 2.822262 2.148263 17 H 5.516286 7.356155 4.137456 2.819353 2.148263 18 H 6.297972 8.350631 4.552633 3.411153 2.148263 19 O 6.229642 8.514474 4.198330 3.721352 2.431010 20 H 6.615493 8.904787 4.604389 4.153126 2.898600 6 7 8 9 10 6 C 0.000000 7 C 1.384038 0.000000 8 C 2.374033 1.396756 0.000000 9 H 3.232884 2.034325 0.949862 0.000000 10 C 2.520065 1.508331 2.536580 2.685963 0.000000 11 H 3.308800 2.054942 2.582805 2.370822 0.979918 12 H 2.742432 2.054350 3.179019 3.381636 0.980220 13 H 2.797803 2.054935 3.131171 3.309203 0.979621 14 H 3.397367 3.908744 3.400508 4.175820 5.416818 15 C 2.534389 3.825595 4.299826 5.249675 5.050262 16 H 3.219941 4.429941 4.774006 5.706796 5.683036 17 H 3.222531 4.431521 4.765541 5.696494 5.692886 18 H 2.591992 3.975420 4.753900 5.685749 4.952543 19 O 1.430000 2.424711 3.686753 4.449208 2.857932 20 H 1.970533 2.815991 4.063210 4.781171 3.088741 11 12 13 14 15 11 H 0.000000 12 H 1.600290 0.000000 13 H 1.599681 1.599843 0.000000 14 H 5.822635 5.825613 5.804703 0.000000 15 C 5.832810 5.163371 5.221351 2.742874 0.000000 16 H 6.440623 5.924886 5.736597 2.773835 1.070000 17 H 6.427983 5.709671 5.997581 2.782231 1.070000 18 H 5.834901 4.934161 5.022255 3.770825 1.070000 19 O 3.818375 2.746160 2.868569 4.583963 2.847831 20 H 4.010880 2.674338 3.284054 4.995754 3.213013 16 17 18 19 20 16 H 0.000000 17 H 1.747303 0.000000 18 H 1.747303 1.747303 0.000000 19 O 3.569896 3.575912 2.326032 0.000000 20 H 4.097731 3.700578 2.627220 0.960000 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.446663 -0.089351 -0.033533 2 17 0 3.740577 0.217734 0.102956 3 6 0 -0.593889 -0.147251 -0.025606 4 6 0 -1.164458 1.142551 0.008391 5 6 0 -2.558591 1.238417 0.025045 6 6 0 -3.350928 0.095715 0.036824 7 6 0 -2.803360 -1.175388 0.031571 8 6 0 -1.410445 -1.271249 -0.007490 9 1 0 -1.008684 -2.131851 -0.021302 10 6 0 -3.679489 -2.402653 0.067369 11 1 0 -3.122819 -3.204792 -0.015885 12 1 0 -4.317850 -2.369689 -0.675758 13 1 0 -4.168229 -2.431535 0.915872 14 1 0 -0.550075 2.018493 0.021008 15 6 0 -3.224594 2.626945 0.030526 16 1 0 -2.916565 3.166828 0.901470 17 1 0 -2.931572 3.166526 -0.845768 18 1 0 -4.288389 2.512238 0.039683 19 8 0 -4.773748 0.237471 0.056547 20 1 0 -5.114149 0.178116 -0.839112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7537864 0.2519738 0.2211496 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 80 20 F and up 2 3.8857911 30.36499643 0.00000000 S - F 2 12.9815487 275.73721174 0.00000000 2 6.4907744 49.08921249 0.00000000 2 3.8857911 -30.36499643 0.00000000 P - F 2 10.5380958 241.54007398 0.00000000 2 5.2690479 27.39659081 0.00000000 2 3.8857911 -30.36499643 0.00000000 D - F 2 8.1017205 127.86700761 0.00000000 2 4.0508603 16.60831151 0.00000000 2 3.8857911 -30.36499643 0.00000000 2 17 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 1 No pseudopotential on this center. ====================================================================================================== There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 761.9883502971 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 761.9752870154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.446663 -0.089351 -0.033533 2 Cl 2 1.9735 1.100 3.740577 0.217734 0.102956 3 C 3 1.9255 1.100 -0.593889 -0.147251 -0.025606 4 C 4 1.9255 1.100 -1.164458 1.142551 0.008391 5 C 5 1.9255 1.100 -2.558591 1.238417 0.025045 6 C 6 1.9255 1.100 -3.350928 0.095715 0.036824 7 C 7 1.9255 1.100 -2.803360 -1.175388 0.031571 8 C 8 1.9255 1.100 -1.410445 -1.271249 -0.007490 9 H 9 1.4430 1.100 -1.008684 -2.131851 -0.021302 10 C 10 1.9255 1.100 -3.679489 -2.402653 0.067369 11 H 11 1.4430 1.100 -3.122819 -3.204792 -0.015885 12 H 12 1.4430 1.100 -4.317850 -2.369689 -0.675758 13 H 13 1.4430 1.100 -4.168229 -2.431535 0.915872 14 H 14 1.4430 1.100 -0.550075 2.018493 0.021008 15 C 15 1.9255 1.100 -3.224594 2.626945 0.030526 16 H 16 1.4430 1.100 -2.916565 3.166828 0.901470 17 H 17 1.4430 1.100 -2.931572 3.166526 -0.845768 18 H 18 1.4430 1.100 -4.288389 2.512238 0.039683 19 O 19 1.7500 1.100 -4.773748 0.237471 0.056547 20 H 20 1.4430 1.100 -5.114149 0.178116 -0.839112 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21897 LenP2D= 43446. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.05D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 5.49D-07 NBFU= 600 Defaulting to unpruned grid for atomic number 80. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9198003. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1715. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1743 1688. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1715. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1046 12. Error on total polarization charges = 0.02443 SCF Done: E(RwB97XD) = -999.296488792 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.1167 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.65120 -19.26670 -10.33872 -10.29879 -10.29848 Alpha occ. eigenvalues -- -10.29698 -10.28621 -10.27070 -10.26998 -10.24383 Alpha occ. eigenvalues -- -9.53680 -7.28019 -7.27615 -7.27614 -4.56531 Alpha occ. eigenvalues -- -2.70356 -2.69413 -2.69385 -1.13650 -0.96126 Alpha occ. eigenvalues -- -0.89247 -0.87258 -0.85309 -0.80483 -0.78738 Alpha occ. eigenvalues -- -0.68795 -0.68484 -0.63099 -0.58551 -0.58005 Alpha occ. eigenvalues -- -0.55010 -0.53969 -0.53065 -0.52520 -0.51309 Alpha occ. eigenvalues -- -0.51239 -0.51006 -0.50699 -0.49832 -0.49473 Alpha occ. eigenvalues -- -0.47361 -0.46307 -0.43450 -0.43205 -0.41067 Alpha occ. eigenvalues -- -0.38810 -0.37437 -0.37262 -0.35251 -0.32134 Alpha occ. eigenvalues -- -0.31695 Alpha virt. eigenvalues -- 0.04551 0.04788 0.05368 0.05587 0.06094 Alpha virt. eigenvalues -- 0.07566 0.08098 0.08556 0.09904 0.10026 Alpha virt. eigenvalues -- 0.10634 0.11622 0.11883 0.12056 0.12692 Alpha virt. eigenvalues -- 0.13580 0.14339 0.15018 0.15372 0.16513 Alpha virt. eigenvalues -- 0.16634 0.17688 0.17926 0.19165 0.19378 Alpha virt. eigenvalues -- 0.20071 0.21194 0.21965 0.22497 0.22994 Alpha virt. eigenvalues -- 0.23188 0.23807 0.24125 0.24796 0.25433 Alpha virt. eigenvalues -- 0.25840 0.26333 0.26633 0.27265 0.27936 Alpha virt. eigenvalues -- 0.28232 0.28550 0.29029 0.29420 0.30130 Alpha virt. eigenvalues -- 0.30296 0.30593 0.30976 0.31255 0.31626 Alpha virt. eigenvalues -- 0.31826 0.32438 0.32805 0.33653 0.33884 Alpha virt. eigenvalues -- 0.34239 0.34716 0.34979 0.35215 0.36074 Alpha virt. eigenvalues -- 0.36542 0.37036 0.37366 0.37849 0.38232 Alpha virt. eigenvalues -- 0.38409 0.38912 0.39050 0.39153 0.39447 Alpha virt. eigenvalues -- 0.40359 0.41077 0.42024 0.42425 0.42812 Alpha virt. eigenvalues -- 0.43064 0.43819 0.43847 0.44784 0.44988 Alpha virt. eigenvalues -- 0.45241 0.45552 0.46565 0.47175 0.47253 Alpha virt. eigenvalues -- 0.48032 0.48850 0.49262 0.49628 0.49978 Alpha virt. eigenvalues -- 0.50425 0.50987 0.52010 0.52172 0.52802 Alpha virt. eigenvalues -- 0.53604 0.54464 0.54699 0.55086 0.55244 Alpha virt. eigenvalues -- 0.55671 0.56237 0.57091 0.57277 0.57744 Alpha virt. eigenvalues -- 0.59144 0.59239 0.60523 0.61151 0.61382 Alpha virt. eigenvalues -- 0.62413 0.62551 0.63395 0.63738 0.64506 Alpha virt. eigenvalues -- 0.65213 0.65402 0.65748 0.66576 0.66934 Alpha virt. eigenvalues -- 0.66980 0.67828 0.68598 0.68717 0.68828 Alpha virt. eigenvalues -- 0.70067 0.70404 0.70484 0.70960 0.71682 Alpha virt. eigenvalues -- 0.72178 0.73086 0.73690 0.74258 0.74380 Alpha virt. eigenvalues -- 0.74983 0.75234 0.75700 0.76779 0.77591 Alpha virt. eigenvalues -- 0.78579 0.79095 0.79408 0.80604 0.80930 Alpha virt. eigenvalues -- 0.81285 0.81456 0.82119 0.82880 0.83050 Alpha virt. eigenvalues -- 0.83272 0.84151 0.84317 0.85479 0.85963 Alpha virt. eigenvalues -- 0.86411 0.87443 0.88074 0.88245 0.89216 Alpha virt. eigenvalues -- 0.89900 0.90784 0.91017 0.91264 0.92084 Alpha virt. eigenvalues -- 0.92829 0.93715 0.94317 0.95246 0.96338 Alpha virt. eigenvalues -- 0.97228 0.97601 0.98052 0.98377 0.99124 Alpha virt. eigenvalues -- 1.00284 1.01145 1.02014 1.03414 1.03825 Alpha virt. eigenvalues -- 1.04720 1.05264 1.06968 1.07786 1.09917 Alpha virt. eigenvalues -- 1.11381 1.13070 1.14271 1.14857 1.15504 Alpha virt. eigenvalues -- 1.16674 1.18162 1.19469 1.20875 1.21723 Alpha virt. eigenvalues -- 1.23174 1.25114 1.25719 1.26916 1.27358 Alpha virt. eigenvalues -- 1.28531 1.29408 1.30596 1.30847 1.31447 Alpha virt. eigenvalues -- 1.33459 1.34306 1.35606 1.35984 1.36911 Alpha virt. eigenvalues -- 1.37665 1.38739 1.39420 1.41220 1.42249 Alpha virt. eigenvalues -- 1.43077 1.45141 1.46549 1.47438 1.48013 Alpha virt. eigenvalues -- 1.48609 1.49798 1.50479 1.51593 1.52566 Alpha virt. eigenvalues -- 1.53631 1.54535 1.55193 1.56493 1.58081 Alpha virt. eigenvalues -- 1.60078 1.60882 1.61503 1.63204 1.64852 Alpha virt. eigenvalues -- 1.66271 1.67916 1.68672 1.69338 1.70157 Alpha virt. eigenvalues -- 1.71606 1.72485 1.73111 1.74647 1.75404 Alpha virt. eigenvalues -- 1.77286 1.79373 1.79701 1.80161 1.81817 Alpha virt. eigenvalues -- 1.82380 1.83842 1.84737 1.86002 1.87121 Alpha virt. eigenvalues -- 1.88133 1.89657 1.90443 1.91464 1.93335 Alpha virt. eigenvalues -- 1.94925 1.96615 1.97763 1.99265 2.00327 Alpha virt. eigenvalues -- 2.01184 2.01617 2.02431 2.04861 2.06589 Alpha virt. eigenvalues -- 2.07457 2.08014 2.09181 2.09421 2.10106 Alpha virt. eigenvalues -- 2.10690 2.11653 2.14693 2.17134 2.18087 Alpha virt. eigenvalues -- 2.20680 2.20688 2.21533 2.22174 2.23784 Alpha virt. eigenvalues -- 2.25019 2.27552 2.28158 2.29437 2.30453 Alpha virt. eigenvalues -- 2.31656 2.33069 2.33590 2.34700 2.35226 Alpha virt. eigenvalues -- 2.38900 2.40450 2.42828 2.46069 2.46765 Alpha virt. eigenvalues -- 2.47337 2.50318 2.52143 2.56169 2.57393 Alpha virt. eigenvalues -- 2.59582 2.60610 2.63210 2.64280 2.68513 Alpha virt. eigenvalues -- 2.70567 2.71215 2.77370 2.78467 2.79626 Alpha virt. eigenvalues -- 2.81198 2.81640 2.85045 2.85932 2.86920 Alpha virt. eigenvalues -- 2.88839 2.89428 2.91597 2.93694 2.94773 Alpha virt. eigenvalues -- 2.95500 2.97212 2.99349 2.99839 3.02208 Alpha virt. eigenvalues -- 3.02463 3.03531 3.04644 3.05725 3.07434 Alpha virt. eigenvalues -- 3.09543 3.11498 3.12306 3.13792 3.15429 Alpha virt. eigenvalues -- 3.15537 3.16272 3.17639 3.18176 3.20854 Alpha virt. eigenvalues -- 3.21964 3.22419 3.24160 3.24988 3.25580 Alpha virt. eigenvalues -- 3.27341 3.28610 3.29907 3.31823 3.32438 Alpha virt. eigenvalues -- 3.34187 3.35263 3.36389 3.38550 3.39175 Alpha virt. eigenvalues -- 3.40996 3.42209 3.44110 3.45509 3.46592 Alpha virt. eigenvalues -- 3.47061 3.48578 3.49540 3.50534 3.52141 Alpha virt. eigenvalues -- 3.53647 3.54308 3.54857 3.55600 3.58455 Alpha virt. eigenvalues -- 3.59872 3.60751 3.61672 3.63581 3.64169 Alpha virt. eigenvalues -- 3.65915 3.66385 3.68986 3.69474 3.70650 Alpha virt. eigenvalues -- 3.72023 3.73015 3.74097 3.74633 3.77704 Alpha virt. eigenvalues -- 3.78242 3.79093 3.80674 3.82132 3.85898 Alpha virt. eigenvalues -- 3.87870 3.89203 3.92046 3.92865 3.93692 Alpha virt. eigenvalues -- 3.96264 3.96808 3.98581 3.99114 4.00368 Alpha virt. eigenvalues -- 4.01985 4.02934 4.04896 4.06819 4.07571 Alpha virt. eigenvalues -- 4.10359 4.10692 4.11224 4.12688 4.14974 Alpha virt. eigenvalues -- 4.16290 4.18792 4.19451 4.21302 4.23485 Alpha virt. eigenvalues -- 4.24065 4.24431 4.25641 4.26184 4.28131 Alpha virt. eigenvalues -- 4.28843 4.29519 4.29829 4.30367 4.32197 Alpha virt. eigenvalues -- 4.32785 4.33228 4.37052 4.38072 4.39128 Alpha virt. eigenvalues -- 4.39799 4.41953 4.43175 4.44296 4.45523 Alpha virt. eigenvalues -- 4.47606 4.48267 4.51502 4.52894 4.53638 Alpha virt. eigenvalues -- 4.53776 4.55133 4.56200 4.56660 4.56769 Alpha virt. eigenvalues -- 4.56860 4.57347 4.58335 4.60798 4.61858 Alpha virt. eigenvalues -- 4.63884 4.64314 4.68314 4.69172 4.70438 Alpha virt. eigenvalues -- 4.71875 4.73353 4.77174 4.78525 4.81766 Alpha virt. eigenvalues -- 4.83263 4.87186 4.87699 4.89761 4.90835 Alpha virt. eigenvalues -- 4.94067 4.97477 4.99778 5.01299 5.02875 Alpha virt. eigenvalues -- 5.04800 5.09022 5.09985 5.11457 5.13877 Alpha virt. eigenvalues -- 5.16290 5.17508 5.21931 5.32508 5.33760 Alpha virt. eigenvalues -- 5.35188 5.38383 5.38935 5.41764 5.46606 Alpha virt. eigenvalues -- 5.48887 5.52844 5.53969 5.55577 5.58029 Alpha virt. eigenvalues -- 5.60954 5.63014 5.67378 5.69630 5.73437 Alpha virt. eigenvalues -- 5.74328 5.77461 5.78829 5.81376 5.82614 Alpha virt. eigenvalues -- 5.83890 5.87091 5.89774 5.93005 5.95233 Alpha virt. eigenvalues -- 6.03985 6.06221 6.14184 6.16675 6.23077 Alpha virt. eigenvalues -- 6.25960 6.41126 6.54617 6.62937 6.78897 Alpha virt. eigenvalues -- 6.79751 6.96708 7.16804 7.36049 7.50312 Alpha virt. eigenvalues -- 7.78797 8.25931 8.26309 8.31665 8.32497 Alpha virt. eigenvalues -- 8.43432 10.92575 10.95580 11.23164 22.97494 Alpha virt. eigenvalues -- 23.11128 23.34382 23.43444 23.55009 24.00386 Alpha virt. eigenvalues -- 24.13627 24.51207 25.62335 34.58933 35.49779 Alpha virt. eigenvalues -- 36.58646 38.86010 44.60183 124.66071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Hg 19.325055 0.199133 0.247647 -0.078919 -0.009157 0.052546 2 Cl 0.199133 17.561252 -0.097254 -0.006291 0.004264 0.000190 3 C 0.247647 -0.097254 7.859353 -0.362055 -0.354683 0.169977 4 C -0.078919 -0.006291 -0.362055 7.506736 -0.315331 -0.407027 5 C -0.009157 0.004264 -0.354683 -0.315331 6.534681 0.124046 6 C 0.052546 0.000190 0.169977 -0.407027 0.124046 7.632457 7 C -0.000071 0.002843 -0.355672 -0.154407 -0.056616 0.025804 8 C -0.281515 0.002249 -0.449631 -0.573890 -0.007257 -0.667815 9 H -0.033172 0.000386 -0.183707 0.004448 0.023253 0.001901 10 C 0.015221 0.000047 -0.057340 0.073079 0.030746 -0.447564 11 H -0.001115 -0.000023 0.007758 0.002161 -0.005295 0.012314 12 H -0.000743 0.000004 -0.002508 -0.002682 -0.005568 -0.017081 13 H -0.000494 0.000006 -0.002642 -0.000709 -0.003187 -0.014129 14 H -0.016517 0.002243 -0.245389 0.634120 -0.101691 -0.019764 15 C 0.005216 -0.000038 -0.047753 -0.229676 -0.164414 -0.338662 16 H 0.000236 0.000059 0.009901 -0.020089 -0.001767 0.030647 17 H 0.000244 0.000062 0.009427 -0.022916 0.003453 0.024426 18 H -0.000605 -0.000035 0.000485 0.013242 -0.056247 -0.076026 19 O -0.002558 -0.000017 0.008063 -0.051239 -0.220848 0.079381 20 H -0.000312 -0.000002 0.002057 -0.003923 0.028415 0.007849 7 8 9 10 11 12 1 Hg -0.000071 -0.281515 -0.033172 0.015221 -0.001115 -0.000743 2 Cl 0.002843 0.002249 0.000386 0.000047 -0.000023 0.000004 3 C -0.355672 -0.449631 -0.183707 -0.057340 0.007758 -0.002508 4 C -0.154407 -0.573890 0.004448 0.073079 0.002161 -0.002682 5 C -0.056616 -0.007257 0.023253 0.030746 -0.005295 -0.005568 6 C 0.025804 -0.667815 0.001901 -0.447564 0.012314 -0.017081 7 C 7.404252 -0.365762 -0.174432 -0.693049 0.030374 0.036020 8 C -0.365762 9.063890 0.325776 -0.717221 -0.017587 0.007295 9 H -0.174432 0.325776 0.408960 0.075688 -0.013622 -0.002080 10 C -0.693049 -0.717221 0.075688 8.399262 0.256539 0.243717 11 H 0.030374 -0.017587 -0.013622 0.256539 0.307575 0.011858 12 H 0.036020 0.007295 -0.002080 0.243717 0.011858 0.331581 13 H 0.016144 0.006967 -0.001724 0.272852 0.014052 0.024291 14 H 0.007776 -0.016547 0.001793 -0.000277 0.000058 -0.000045 15 C -0.046914 0.071286 0.000731 0.005236 -0.000023 -0.000236 16 H 0.002972 0.000186 0.000068 -0.000054 -0.000007 0.000027 17 H 0.003964 -0.000220 0.000043 -0.000021 -0.000013 0.000008 18 H -0.002346 0.002026 -0.000101 -0.001636 -0.000011 -0.000091 19 O -0.225895 -0.066583 -0.003072 0.023604 0.001036 0.004584 20 H 0.043231 0.002356 0.000043 -0.010207 0.001034 0.005533 13 14 15 16 17 18 1 Hg -0.000494 -0.016517 0.005216 0.000236 0.000244 -0.000605 2 Cl 0.000006 0.002243 -0.000038 0.000059 0.000062 -0.000035 3 C -0.002642 -0.245389 -0.047753 0.009901 0.009427 0.000485 4 C -0.000709 0.634120 -0.229676 -0.020089 -0.022916 0.013242 5 C -0.003187 -0.101691 -0.164414 -0.001767 0.003453 -0.056247 6 C -0.014129 -0.019764 -0.338662 0.030647 0.024426 -0.076026 7 C 0.016144 0.007776 -0.046914 0.002972 0.003964 -0.002346 8 C 0.006967 -0.016547 0.071286 0.000186 -0.000220 0.002026 9 H -0.001724 0.001793 0.000731 0.000068 0.000043 -0.000101 10 C 0.272852 -0.000277 0.005236 -0.000054 -0.000021 -0.001636 11 H 0.014052 0.000058 -0.000023 -0.000007 -0.000013 -0.000011 12 H 0.024291 -0.000045 -0.000236 0.000027 0.000008 -0.000091 13 H 0.313751 0.000020 -0.000122 0.000007 0.000001 -0.000017 14 H 0.000020 0.549617 0.027834 -0.006760 -0.008867 0.003929 15 C -0.000122 0.027834 6.740413 0.300294 0.307146 0.425156 16 H 0.000007 -0.006760 0.300294 0.384212 0.033706 -0.002210 17 H 0.000001 -0.008867 0.307146 0.033706 0.390343 -0.003094 18 H -0.000017 0.003929 0.425156 -0.002210 -0.003094 0.446524 19 O 0.000622 0.000369 -0.042345 -0.003141 -0.003449 0.036031 20 H 0.003247 0.000117 0.002818 -0.000311 -0.002348 0.005092 19 20 1 Hg -0.002558 -0.000312 2 Cl -0.000017 -0.000002 3 C 0.008063 0.002057 4 C -0.051239 -0.003923 5 C -0.220848 0.028415 6 C 0.079381 0.007849 7 C -0.225895 0.043231 8 C -0.066583 0.002356 9 H -0.003072 0.000043 10 C 0.023604 -0.010207 11 H 0.001036 0.001034 12 H 0.004584 0.005533 13 H 0.000622 0.003247 14 H 0.000369 0.000117 15 C -0.042345 0.002818 16 H -0.003141 -0.000311 17 H -0.003449 -0.002348 18 H 0.036031 0.005092 19 O 8.889088 0.174114 20 H 0.174114 0.609508 Mulliken charges: 1 1 Hg 0.579881 2 Cl -0.669080 3 C -0.156033 4 C -0.004628 5 C 0.553202 6 C -0.173470 7 C 0.501781 8 C -0.318005 9 H 0.568818 10 C -1.468621 11 H 0.392937 12 H 0.366115 13 H 0.371065 14 H 0.187978 15 C -1.015950 16 H 0.272023 17 H 0.268108 18 H 0.209935 19 O -0.597745 20 H 0.131689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Hg 0.579881 2 Cl -0.669080 3 C -0.156033 4 C 0.183349 5 C 0.553202 6 C -0.173470 7 C 0.501781 8 C 0.250813 10 C -0.338505 15 C -0.265884 19 O -0.466057 Electronic spatial extent (au): = 4009.8401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1267 Y= -0.9606 Z= -1.8934 Tot= 4.6408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.9632 YY= -82.7337 ZZ= -89.6540 XY= 0.1625 XZ= 7.4345 YZ= -0.3376 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1796 YY= 12.0499 ZZ= 5.1296 XY= 0.1625 XZ= 7.4345 YZ= -0.3376 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.1580 YYY= -16.4853 ZZZ= -6.4247 XYY= 47.0571 XXY= -21.9583 XXZ= -50.5619 XZZ= 53.7018 YZZ= -3.5729 YYZ= -1.2844 XYZ= 1.7455 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4714.6611 YYYY= -881.1545 ZZZZ= -115.3569 XXXY= 12.6055 XXXZ= 232.1257 YYYX= -1.0844 YYYZ= 0.4865 ZZZX= 3.0616 ZZZY= -0.6330 XXYY= -855.4168 XXZZ= -716.1718 YYZZ= -170.1132 XXYZ= -9.5072 YYXZ= -2.7833 ZZXY= -5.5654 N-N= 7.619752870154D+02 E-N=-3.836267887217D+03 KE= 8.948871516950D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21897 LenP2D= 43446. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.001802896 0.004666124 0.002484245 2 17 0.006753136 -0.004966599 0.004693659 3 6 -0.005880807 -0.015348843 -0.012656970 4 6 -0.005601100 0.038763269 0.008094673 5 6 -0.010176506 -0.019596153 -0.019048065 6 6 -0.021833199 0.005777096 -0.010703897 7 6 0.004961065 -0.002614343 0.002734758 8 6 -0.062595480 -0.070050419 -0.089273077 9 1 0.064096744 0.074329223 0.092099485 10 6 0.021622900 -0.099273625 -0.006085027 11 1 0.050379913 0.037788248 0.075064208 12 1 -0.096046972 0.014005874 0.015476739 13 1 0.023349134 0.048350145 -0.083341035 14 1 -0.001327533 -0.007928011 -0.003055999 15 6 0.013927245 0.019506629 0.021003338 16 1 0.007505057 -0.006667086 -0.009363956 17 1 -0.006322382 -0.011387465 0.004414182 18 1 -0.007625162 0.004011214 -0.006745760 19 8 0.020056091 -0.008869015 0.013512545 20 1 0.002954960 -0.000496263 0.000695953 ------------------------------------------------------------------- Cartesian Forces: Max 0.099273625 RMS 0.036580406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134582538 RMS 0.023475565 Search for a local minimum. Step number 1 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00656 0.01295 Eigenvalues --- 0.01401 0.01563 0.02024 0.02078 0.02082 Eigenvalues --- 0.02117 0.02174 0.02183 0.02248 0.07243 Eigenvalues --- 0.07243 0.07466 0.07475 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17726 0.19760 0.23468 Eigenvalues --- 0.23499 0.24981 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.31519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.40989 0.41701 0.42501 Eigenvalues --- 0.45669 0.46100 0.47322 0.47817 0.51342 Eigenvalues --- 0.51401 0.51459 0.55473 0.57712 RFO step: Lambda=-8.40978879D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.782 Iteration 1 RMS(Cart)= 0.04363087 RMS(Int)= 0.00073814 Iteration 2 RMS(Cart)= 0.00088392 RMS(Int)= 0.00003008 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00003008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38114 0.00954 0.00000 0.02648 0.02648 4.40762 R2 3.85767 0.00967 0.00000 0.02892 0.02892 3.88658 R3 2.66598 -0.00745 0.00000 -0.01191 -0.01188 2.65410 R4 2.62561 -0.00040 0.00000 -0.00065 -0.00067 2.62494 R5 2.64094 -0.00593 0.00000 -0.00916 -0.00911 2.63183 R6 2.02201 0.00772 0.00000 0.01323 0.01323 2.03524 R7 2.62781 -0.00099 0.00000 -0.00129 -0.00128 2.62654 R8 2.91018 -0.01301 0.00000 -0.02756 -0.02756 2.88262 R9 2.61545 0.00496 0.00000 0.00753 0.00750 2.62295 R10 2.70231 -0.02825 0.00000 -0.04472 -0.04472 2.65759 R11 2.63949 -0.00329 0.00000 -0.00408 -0.00413 2.63536 R12 2.85033 0.00111 0.00000 0.00217 0.00217 2.85250 R13 1.79498 0.13458 0.00000 0.15915 0.15915 1.95413 R14 1.85178 0.09796 0.00000 0.12806 0.12806 1.97984 R15 1.85235 0.09825 0.00000 0.12857 0.12857 1.98091 R16 1.85121 0.09915 0.00000 0.12950 0.12950 1.98072 R17 2.02201 0.01359 0.00000 0.02328 0.02328 2.04529 R18 2.02201 0.01360 0.00000 0.02329 0.02329 2.04530 R19 2.02201 0.01052 0.00000 0.01803 0.01803 2.04003 R20 1.81414 -0.00228 0.00000 -0.00279 -0.00279 1.81135 A1 1.95890 0.01579 0.00000 0.03788 0.03787 1.99677 A2 2.22743 -0.01061 0.00000 -0.02395 -0.02395 2.20347 A3 2.09625 -0.00518 0.00000 -0.01391 -0.01389 2.08236 A4 2.05608 0.01500 0.00000 0.03557 0.03565 2.09173 A5 2.11355 -0.00384 0.00000 -0.00604 -0.00609 2.10747 A6 2.11355 -0.01117 0.00000 -0.02952 -0.02957 2.08399 A7 2.10847 -0.01094 0.00000 -0.02692 -0.02685 2.08162 A8 2.08669 0.00084 0.00000 0.00263 0.00260 2.08929 A9 2.08803 0.01010 0.00000 0.02429 0.02426 2.11228 A10 2.12849 0.00071 0.00000 0.00262 0.00258 2.13107 A11 2.07783 0.00219 0.00000 0.00463 0.00462 2.08245 A12 2.07686 -0.00290 0.00000 -0.00726 -0.00728 2.06958 A13 2.04618 0.00345 0.00000 0.00998 0.00990 2.05608 A14 2.11457 -0.00094 0.00000 -0.00316 -0.00312 2.11145 A15 2.12244 -0.00251 0.00000 -0.00683 -0.00678 2.11565 A16 2.13049 -0.00302 0.00000 -0.00722 -0.00728 2.12321 A17 2.07623 0.00328 0.00000 0.00927 0.00930 2.08553 A18 2.07647 -0.00026 0.00000 -0.00205 -0.00202 2.07444 A19 1.91139 0.00062 0.00000 0.00251 0.00250 1.91390 A20 1.91020 0.00266 0.00000 0.00839 0.00837 1.91858 A21 1.91170 0.00088 0.00000 0.00244 0.00244 1.91414 A22 1.91036 -0.00109 0.00000 -0.00274 -0.00276 1.90760 A23 1.91015 -0.00055 0.00000 -0.00149 -0.00150 1.90865 A24 1.91000 -0.00252 0.00000 -0.00912 -0.00913 1.90087 A25 1.91063 0.00128 0.00000 0.00355 0.00353 1.91416 A26 1.91063 0.00137 0.00000 0.00404 0.00401 1.91465 A27 1.91063 0.00392 0.00000 0.01346 0.01341 1.92405 A28 1.91063 -0.00260 0.00000 -0.01015 -0.01015 1.90049 A29 1.91063 -0.00210 0.00000 -0.00603 -0.00607 1.90456 A30 1.91063 -0.00187 0.00000 -0.00487 -0.00492 1.90571 A31 1.91114 -0.00367 0.00000 -0.01177 -0.01177 1.89937 A32 3.03421 0.00476 0.00000 0.04308 0.04308 3.07729 A33 3.21606 -0.00134 0.00000 -0.01209 -0.01209 3.20398 D1 -3.13517 0.00064 0.00000 0.00404 0.00408 -3.13109 D2 0.00642 0.00044 0.00000 0.00241 0.00240 0.00883 D3 -0.02829 0.00050 0.00000 0.00433 0.00437 -0.02392 D4 3.11330 0.00030 0.00000 0.00270 0.00269 3.11599 D5 3.11161 -0.00002 0.00000 -0.00096 -0.00093 3.11068 D6 -0.02899 0.00012 0.00000 0.00015 0.00015 -0.02883 D7 0.01059 -0.00045 0.00000 -0.00268 -0.00263 0.00796 D8 -3.13000 -0.00031 0.00000 -0.00157 -0.00154 -3.13155 D9 0.02372 -0.00050 0.00000 -0.00411 -0.00414 0.01958 D10 -3.11796 -0.00065 0.00000 -0.00523 -0.00526 -3.12322 D11 -3.11787 -0.00030 0.00000 -0.00248 -0.00248 -3.12035 D12 0.02363 -0.00045 0.00000 -0.00360 -0.00360 0.02003 D13 -0.00093 0.00028 0.00000 0.00188 0.00185 0.00092 D14 3.13934 -0.00141 0.00000 -0.01065 -0.01071 3.12863 D15 3.14075 0.00043 0.00000 0.00300 0.00299 -3.13945 D16 -0.00216 -0.00127 0.00000 -0.00952 -0.00958 -0.01174 D17 -1.05106 0.00088 0.00000 0.00488 0.00491 -1.04615 D18 1.04333 -0.00068 0.00000 -0.00290 -0.00290 1.04043 D19 3.13773 0.00027 0.00000 0.00185 0.00187 3.13960 D20 2.09044 0.00073 0.00000 0.00377 0.00377 2.09421 D21 -2.09835 -0.00083 0.00000 -0.00401 -0.00404 -2.10239 D22 -0.00395 0.00012 0.00000 0.00074 0.00073 -0.00322 D23 -0.01715 0.00009 0.00000 0.00060 0.00059 -0.01657 D24 3.12391 -0.00013 0.00000 -0.00108 -0.00108 3.12283 D25 3.12575 0.00179 0.00000 0.01312 0.01306 3.13881 D26 -0.01637 0.00157 0.00000 0.01143 0.01139 -0.00498 D27 1.67151 0.00121 0.00000 0.00923 0.00921 1.68072 D28 -1.47136 -0.00043 0.00000 -0.00292 -0.00291 -1.47427 D29 0.01227 -0.00005 0.00000 -0.00028 -0.00028 0.01198 D30 -3.13032 -0.00018 0.00000 -0.00138 -0.00135 -3.13168 D31 -3.12879 0.00017 0.00000 0.00141 0.00139 -3.12741 D32 0.01180 0.00004 0.00000 0.00031 0.00032 0.01212 D33 3.06164 0.00039 0.00000 0.00271 0.00270 3.06434 D34 0.96738 -0.00029 0.00000 -0.00061 -0.00063 0.96675 D35 -1.12662 0.00063 0.00000 0.00392 0.00391 -1.12271 D36 -0.08050 0.00016 0.00000 0.00096 0.00098 -0.07952 D37 -2.17476 -0.00052 0.00000 -0.00237 -0.00236 -2.17712 D38 2.01442 0.00041 0.00000 0.00217 0.00219 2.01661 Item Value Threshold Converged? Maximum Force 0.134583 0.000450 NO RMS Force 0.023476 0.000300 NO Maximum Displacement 0.161063 0.001800 NO RMS Displacement 0.043653 0.001200 NO Predicted change in Energy=-4.386925D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.757363 5.015126 -0.235791 2 17 0 4.408124 3.731065 0.796831 3 6 0 1.337093 6.069046 -1.285585 4 6 0 0.659673 5.318004 -2.260077 5 6 0 -0.317510 5.923403 -3.046353 6 6 0 -0.591710 7.274395 -2.868968 7 6 0 0.079240 8.046212 -1.930518 8 6 0 1.040809 7.418243 -1.139400 9 1 0 1.544250 7.975938 -0.428873 10 6 0 -0.222128 9.517180 -1.775725 11 1 0 0.326562 9.906770 -0.972726 12 1 0 -1.245493 9.655147 -1.595369 13 1 0 0.039518 10.025327 -2.654331 14 1 0 0.887752 4.276048 -2.409215 15 6 0 -1.068175 5.098862 -4.087283 16 1 0 -0.367276 4.693070 -4.805257 17 1 0 -1.585085 4.281327 -3.601618 18 1 0 -1.787188 5.715820 -4.604766 19 8 0 -1.567180 7.890408 -3.673186 20 1 0 -2.398156 7.904132 -3.195631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.332410 0.000000 3 C 2.056692 4.385641 0.000000 4 C 2.930831 5.090574 1.404492 0.000000 5 C 4.263692 6.473641 2.420584 1.392704 0.000000 6 C 4.822261 7.140841 2.771326 2.400869 1.389903 7 C 4.385422 6.693143 2.430497 2.808671 2.430806 8 C 3.088371 5.355659 1.389059 2.410847 2.777777 9 H 3.205515 5.265270 2.100739 3.346700 3.811857 10 C 5.614022 7.844514 3.815892 4.318014 3.812981 11 H 5.511810 7.611164 3.980851 4.777553 4.536735 12 H 6.277029 8.531163 4.430105 4.783545 4.110038 13 H 6.191779 8.403152 4.382844 4.764338 4.136052 14 H 2.960650 4.792573 2.163168 1.077002 2.138313 15 C 5.429156 7.464267 3.817863 2.524314 1.525418 16 H 5.545007 7.423832 4.145633 2.814801 2.147077 17 H 5.542933 7.454374 4.135102 2.813071 2.147435 18 H 6.342858 8.455672 4.571965 3.412177 2.152137 19 O 6.227728 8.543152 4.177654 3.684157 2.413234 20 H 6.609568 8.926348 4.579072 4.112620 2.876571 6 7 8 9 10 6 C 0.000000 7 C 1.388007 0.000000 8 C 2.382691 1.394571 0.000000 9 H 3.317914 2.099079 1.034082 0.000000 10 C 2.522272 1.509480 2.530900 2.703614 0.000000 11 H 3.371699 2.107180 2.594359 2.346626 1.047687 12 H 2.778033 2.110903 3.230917 3.458774 1.048255 13 H 2.830573 2.107695 3.177182 3.378887 1.048151 14 H 3.374947 3.885483 3.392528 4.247579 5.394683 15 C 2.538553 3.828194 4.303179 5.337255 5.057729 16 H 3.234628 4.439264 4.779935 5.795161 5.698348 17 H 3.237595 4.442624 4.774733 5.788713 5.710139 18 H 2.621320 4.008227 4.785872 5.800405 4.990313 19 O 1.406336 2.402471 3.666690 4.495985 2.838294 20 H 1.940754 2.785353 4.036168 4.816915 3.058293 11 12 13 14 15 11 H 0.000000 12 H 1.709489 0.000000 13 H 1.710042 1.705780 0.000000 14 H 5.838104 5.843610 5.816682 0.000000 15 C 5.895908 5.196230 5.248847 2.705288 0.000000 16 H 6.507870 5.974684 5.764107 2.736790 1.082318 17 H 6.497005 5.746154 6.044023 2.745319 1.082326 18 H 5.934957 4.986803 5.070789 3.748158 1.079540 19 O 3.865806 2.745016 2.859620 4.548396 2.865870 20 H 4.046721 2.637333 3.276390 4.957685 3.230082 16 17 18 19 20 16 H 0.000000 17 H 1.761062 0.000000 18 H 1.761352 1.762079 0.000000 19 O 3.597821 3.609834 2.375937 0.000000 20 H 4.126292 3.735053 2.673510 0.958524 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450039 -0.062118 -0.027793 2 17 0 3.770418 0.145108 0.086376 3 6 0 -0.605918 -0.117083 -0.026706 4 6 0 -1.220212 1.145553 0.004736 5 6 0 -2.609598 1.240186 0.021370 6 6 0 -3.369874 0.076687 0.030243 7 6 0 -2.789142 -1.183979 0.024144 8 6 0 -1.397041 -1.258744 -0.011843 9 1 0 -0.947456 -2.189873 -0.025873 10 6 0 -3.638976 -2.431032 0.058332 11 1 0 -3.027056 -3.277030 -0.028209 12 1 0 -4.325338 -2.417448 -0.733855 13 1 0 -4.165702 -2.474365 0.963485 14 1 0 -0.628733 2.045507 0.017758 15 6 0 -3.273706 2.613417 0.031173 16 1 0 -2.962323 3.162477 0.910370 17 1 0 -2.979004 3.167535 -0.850606 18 1 0 -4.348094 2.508614 0.041770 19 8 0 -4.772662 0.171015 0.062934 20 1 0 -5.108446 0.099026 -0.831960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7555293 0.2500694 0.2197077 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 759.4049602891 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 759.3918616260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450039 -0.062118 -0.027793 2 Cl 2 1.9735 1.100 3.770418 0.145108 0.086376 3 C 3 1.9255 1.100 -0.605918 -0.117083 -0.026706 4 C 4 1.9255 1.100 -1.220212 1.145553 0.004736 5 C 5 1.9255 1.100 -2.609598 1.240186 0.021370 6 C 6 1.9255 1.100 -3.369874 0.076687 0.030243 7 C 7 1.9255 1.100 -2.789142 -1.183979 0.024144 8 C 8 1.9255 1.100 -1.397041 -1.258744 -0.011843 9 H 9 1.4430 1.100 -0.947456 -2.189873 -0.025873 10 C 10 1.9255 1.100 -3.638976 -2.431032 0.058332 11 H 11 1.4430 1.100 -3.027056 -3.277030 -0.028209 12 H 12 1.4430 1.100 -4.325338 -2.417448 -0.733855 13 H 13 1.4430 1.100 -4.165702 -2.474365 0.963485 14 H 14 1.4430 1.100 -0.628733 2.045507 0.017758 15 C 15 1.9255 1.100 -3.273706 2.613417 0.031173 16 H 16 1.4430 1.100 -2.962323 3.162477 0.910370 17 H 17 1.4430 1.100 -2.979004 3.167535 -0.850606 18 H 18 1.4430 1.100 -4.348094 2.508614 0.041770 19 O 19 1.7500 1.100 -4.772662 0.171015 0.062934 20 H 20 1.4430 1.100 -5.108446 0.099026 -0.831960 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21879 LenP2D= 43400. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.05D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 5.38D-07 NBFU= 600 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001040 -0.000030 -0.002762 Ang= -0.34 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9198003. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1447 1042. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1751 1632. Error on total polarization charges = 0.02467 SCF Done: E(RwB97XD) = -999.338676425 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.1173 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21879 LenP2D= 43400. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.000628264 0.004760774 -0.000653833 2 17 0.004648713 -0.003150962 0.004221227 3 6 -0.002457499 -0.013033469 -0.008361854 4 6 -0.001093757 0.020788523 0.006272419 5 6 -0.005830757 -0.010974446 -0.011398332 6 6 -0.013048169 0.004779097 -0.006332271 7 6 0.004339394 0.000444789 0.003767517 8 6 -0.017605832 -0.019377625 -0.024792211 9 1 0.017976842 0.021866163 0.026016085 10 6 0.007785186 -0.037291598 -0.002113562 11 1 0.015183495 0.012537644 0.022719126 12 1 -0.029556766 0.006806818 0.004753139 13 1 0.006004483 0.016626002 -0.025282171 14 1 -0.000942642 -0.003792946 -0.001229102 15 6 0.007786904 0.011348466 0.011951727 16 1 0.002172767 -0.003233717 -0.003765472 17 1 -0.002393506 -0.004783945 0.000791481 18 1 -0.003242684 0.000795949 -0.003272989 19 8 0.010617774 -0.005809427 0.007010864 20 1 0.000284316 0.000693911 -0.000301789 ------------------------------------------------------------------- Cartesian Forces: Max 0.037291598 RMS 0.012247464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038422124 RMS 0.007550589 Search for a local minimum. Step number 2 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.22D-02 DEPred=-4.39D-02 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0415D-01 Trust test= 9.62D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00237 0.00656 0.01295 Eigenvalues --- 0.01382 0.01569 0.02022 0.02077 0.02082 Eigenvalues --- 0.02113 0.02174 0.02183 0.02248 0.07120 Eigenvalues --- 0.07203 0.07408 0.07432 0.15906 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.17742 0.19683 0.23288 Eigenvalues --- 0.23483 0.24600 0.24998 0.24999 0.25000 Eigenvalues --- 0.25030 0.28408 0.31517 0.37170 0.37230 Eigenvalues --- 0.37230 0.37237 0.40607 0.41580 0.42560 Eigenvalues --- 0.45617 0.46103 0.47307 0.47775 0.51360 Eigenvalues --- 0.51433 0.52655 0.55475 0.59931 RFO step: Lambda=-1.19921632D-02 EMin= 2.29489948D-03 Quartic linear search produced a step of 0.68322. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.670 Iteration 1 RMS(Cart)= 0.09927807 RMS(Int)= 0.03579062 Iteration 2 RMS(Cart)= 0.08586314 RMS(Int)= 0.01575338 Iteration 3 RMS(Cart)= 0.05208818 RMS(Int)= 0.00322267 Iteration 4 RMS(Cart)= 0.00319569 RMS(Int)= 0.00015626 Iteration 5 RMS(Cart)= 0.00000421 RMS(Int)= 0.00015626 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40762 0.00689 0.01809 0.02517 0.04326 4.45088 R2 3.88658 0.00379 0.01976 0.01007 0.02983 3.91641 R3 2.65410 -0.00574 -0.00812 -0.00929 -0.01740 2.63671 R4 2.62494 0.00083 -0.00046 0.00189 0.00135 2.62629 R5 2.63183 -0.00058 -0.00622 0.00265 -0.00348 2.62835 R6 2.03524 0.00361 0.00904 0.00403 0.01307 2.04831 R7 2.62654 0.00064 -0.00087 0.00249 0.00170 2.62824 R8 2.88262 -0.00826 -0.01883 -0.01807 -0.03690 2.84572 R9 2.62295 0.00340 0.00512 0.00477 0.00989 2.63284 R10 2.65759 -0.01364 -0.03055 -0.01397 -0.04453 2.61306 R11 2.63536 -0.00218 -0.00282 -0.00253 -0.00544 2.62992 R12 2.85250 -0.00116 0.00148 -0.00500 -0.00351 2.84899 R13 1.95413 0.03842 0.10874 -0.00859 0.10015 2.05428 R14 1.97984 0.03001 0.08750 -0.00116 0.08634 2.06618 R15 1.98091 0.03057 0.08784 -0.00015 0.08769 2.06861 R16 1.98072 0.03076 0.08848 -0.00038 0.08810 2.06882 R17 2.04529 0.00512 0.01590 0.00349 0.01939 2.06468 R18 2.04530 0.00512 0.01591 0.00347 0.01939 2.06469 R19 2.04003 0.00417 0.01232 0.00329 0.01561 2.05564 R20 1.81135 -0.00039 -0.00191 0.00065 -0.00125 1.81009 A1 1.99677 0.01219 0.02587 0.03629 0.06214 2.05891 A2 2.20347 -0.00891 -0.01637 -0.02533 -0.04174 2.16173 A3 2.08236 -0.00327 -0.00949 -0.01037 -0.01994 2.06241 A4 2.09173 0.00766 0.02436 0.01703 0.04154 2.13327 A5 2.10747 -0.00209 -0.00416 -0.00208 -0.00631 2.10116 A6 2.08399 -0.00557 -0.02020 -0.01496 -0.03523 2.04875 A7 2.08162 -0.00480 -0.01835 -0.00908 -0.02720 2.05441 A8 2.08929 0.00075 0.00177 0.00251 0.00418 2.09346 A9 2.11228 0.00404 0.01657 0.00656 0.02302 2.13530 A10 2.13107 -0.00113 0.00176 -0.00442 -0.00295 2.12812 A11 2.08245 0.00129 0.00316 0.00232 0.00500 2.08745 A12 2.06958 -0.00017 -0.00497 0.00158 -0.00384 2.06575 A13 2.05608 0.00185 0.00676 0.00559 0.01228 2.06836 A14 2.11145 -0.00115 -0.00213 -0.00459 -0.00669 2.10476 A15 2.11565 -0.00071 -0.00464 -0.00101 -0.00562 2.11004 A16 2.12321 -0.00030 -0.00497 0.00162 -0.00349 2.11972 A17 2.08553 0.00154 0.00636 0.00590 0.01232 2.09785 A18 2.07444 -0.00124 -0.00138 -0.00752 -0.00884 2.06561 A19 1.91390 0.00128 0.00171 0.00875 0.01032 1.92422 A20 1.91858 0.00302 0.00572 0.01569 0.02128 1.93986 A21 1.91414 0.00203 0.00166 0.01129 0.01287 1.92700 A22 1.90760 -0.00188 -0.00189 -0.00920 -0.01126 1.89634 A23 1.90865 -0.00151 -0.00102 -0.00823 -0.00934 1.89931 A24 1.90087 -0.00302 -0.00624 -0.01867 -0.02499 1.87588 A25 1.91416 0.00135 0.00241 0.00578 0.00809 1.92225 A26 1.91465 0.00136 0.00274 0.00617 0.00879 1.92344 A27 1.92405 0.00262 0.00917 0.01407 0.02303 1.94708 A28 1.90049 -0.00217 -0.00693 -0.01511 -0.02204 1.87845 A29 1.90456 -0.00169 -0.00415 -0.00640 -0.01072 1.89384 A30 1.90571 -0.00155 -0.00336 -0.00499 -0.00857 1.89714 A31 1.89937 0.00078 -0.00804 0.00995 0.00191 1.90128 A32 3.07729 0.00513 0.02944 0.44969 0.47912 3.55641 A33 3.20398 -0.00257 -0.00826 -0.21488 -0.22314 2.98084 D1 -3.13109 0.00016 0.00279 0.00124 0.00377 -3.12732 D2 0.00883 0.00012 0.00164 -0.00040 0.00085 0.00967 D3 -0.02392 0.00047 0.00299 0.01810 0.02133 -0.00259 D4 3.11599 0.00042 0.00184 0.01646 0.01841 3.13440 D5 3.11068 0.00052 -0.00063 0.01195 0.01103 3.12171 D6 -0.02883 0.00046 0.00011 0.01113 0.01091 -0.01792 D7 0.00796 -0.00029 -0.00179 -0.00846 -0.00992 -0.00195 D8 -3.13155 -0.00035 -0.00105 -0.00927 -0.01003 -3.14158 D9 0.01958 -0.00044 -0.00283 -0.01736 -0.02043 -0.00084 D10 -3.12322 -0.00048 -0.00359 -0.01870 -0.02251 3.13745 D11 -3.12035 -0.00040 -0.00169 -0.01576 -0.01761 -3.13797 D12 0.02003 -0.00043 -0.00246 -0.01710 -0.01970 0.00033 D13 0.00092 0.00020 0.00127 0.00703 0.00808 0.00900 D14 3.12863 -0.00105 -0.00732 -0.03722 -0.04481 3.08382 D15 -3.13945 0.00024 0.00204 0.00839 0.01024 -3.12921 D16 -0.01174 -0.00101 -0.00654 -0.03585 -0.04266 -0.05439 D17 -1.04615 0.00055 0.00336 0.01093 0.01438 -1.03176 D18 1.04043 -0.00046 -0.00198 -0.00027 -0.00231 1.03812 D19 3.13960 0.00014 0.00128 0.00634 0.00766 -3.13592 D20 2.09421 0.00050 0.00258 0.00955 0.01216 2.10638 D21 -2.10239 -0.00050 -0.00276 -0.00165 -0.00453 -2.10692 D22 -0.00322 0.00009 0.00050 0.00496 0.00544 0.00222 D23 -0.01657 0.00011 0.00040 0.00284 0.00319 -0.01338 D24 3.12283 0.00003 -0.00074 -0.00115 -0.00191 3.12092 D25 3.13881 0.00134 0.00892 0.04676 0.05538 -3.08899 D26 -0.00498 0.00126 0.00778 0.04277 0.05028 0.04530 D27 1.68072 0.00108 0.00629 0.04396 0.05025 1.73097 D28 -1.47427 -0.00013 -0.00199 0.00123 -0.00075 -1.47502 D29 0.01198 -0.00006 -0.00019 -0.00206 -0.00229 0.00969 D30 -3.13168 0.00001 -0.00093 -0.00123 -0.00215 -3.13383 D31 -3.12741 0.00002 0.00095 0.00195 0.00282 -3.12458 D32 0.01212 0.00009 0.00022 0.00278 0.00296 0.01508 D33 3.06434 0.00026 0.00184 0.01338 0.01520 3.07955 D34 0.96675 -0.00011 -0.00043 0.00944 0.00892 0.97567 D35 -1.12271 0.00047 0.00267 0.01569 0.01831 -1.10440 D36 -0.07952 0.00018 0.00067 0.00925 0.01001 -0.06952 D37 -2.17712 -0.00019 -0.00161 0.00532 0.00372 -2.17339 D38 2.01661 0.00039 0.00149 0.01157 0.01311 2.02972 Item Value Threshold Converged? Maximum Force 0.038422 0.000450 NO RMS Force 0.007551 0.000300 NO Maximum Displacement 1.483312 0.001800 NO RMS Displacement 0.218195 0.001200 NO Predicted change in Energy=-8.248106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.798165 4.872227 -0.373767 2 17 0 4.436197 4.516000 1.280745 3 6 0 1.345296 5.939739 -1.395893 4 6 0 0.601427 5.268144 -2.366687 5 6 0 -0.383435 5.902188 -3.116710 6 6 0 -0.615705 7.251189 -2.870578 7 6 0 0.110448 7.962059 -1.917436 8 6 0 1.083441 7.288268 -1.185250 9 1 0 1.643411 7.843655 -0.437107 10 6 0 -0.148286 9.430381 -1.693819 11 1 0 0.466926 9.801852 -0.869811 12 1 0 -1.200755 9.614067 -1.455383 13 1 0 0.088821 10.001715 -2.597084 14 1 0 0.780456 4.217710 -2.565217 15 6 0 -1.151931 5.128773 -4.155438 16 1 0 -0.467542 4.719420 -4.902281 17 1 0 -1.674937 4.289581 -3.690718 18 1 0 -1.881312 5.756473 -4.662689 19 8 0 -1.537168 7.937176 -3.640247 20 1 0 -2.363035 7.994905 -3.158472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.355304 0.000000 3 C 2.072475 4.329561 0.000000 4 C 2.992346 5.345553 1.395285 0.000000 5 C 4.325174 6.669931 2.439494 1.390863 0.000000 6 C 4.852632 7.087769 2.782108 2.380711 1.390804 7 C 4.376505 6.388723 2.426239 2.774899 2.434184 8 C 3.071814 5.000757 1.389773 2.389358 2.793471 9 H 3.188550 4.671612 2.152449 3.382641 3.880422 10 C 5.585775 7.349602 3.808428 4.282410 3.811570 11 H 5.475577 6.951276 3.995524 4.776321 4.580290 12 H 6.296531 8.077865 4.470637 4.792220 4.148019 13 H 6.212514 8.001893 4.418284 4.766817 4.159226 14 H 3.049917 5.314588 2.156791 1.083918 2.120437 15 C 5.474496 7.820150 3.809054 2.508649 1.505892 16 H 5.585305 7.894165 4.131624 2.805893 2.143427 17 H 5.599132 7.881159 4.136551 2.809356 2.144286 18 H 6.408919 8.762083 4.595273 3.416736 2.157526 19 O 6.233692 8.461778 4.163589 3.649558 2.397158 20 H 6.644072 8.833968 4.591526 4.104898 2.880977 6 7 8 9 10 6 C 0.000000 7 C 1.393239 0.000000 8 C 2.393492 1.391692 0.000000 9 H 3.372893 2.134331 1.087078 0.000000 10 C 2.520341 1.507620 2.522785 2.703184 0.000000 11 H 3.417754 2.146959 2.607240 2.325056 1.093374 12 H 2.815715 2.159137 3.271064 3.501503 1.094661 13 H 2.852464 2.150019 3.216417 3.426291 1.094774 14 H 3.353283 3.858586 3.380005 4.291972 5.365989 15 C 2.538317 3.824888 4.299107 5.386140 5.056748 16 H 3.249558 4.445007 4.777117 5.844206 5.708705 17 H 3.250496 4.451879 4.783110 5.850544 5.722421 18 H 2.654731 4.045755 4.819620 5.885197 5.031418 19 O 1.382773 2.383974 3.649066 4.514967 2.819084 20 H 1.920718 2.767557 4.033750 4.845649 3.018429 11 12 13 14 15 11 H 0.000000 12 H 1.777447 0.000000 13 H 1.779432 1.765434 0.000000 14 H 5.844258 5.854707 5.825297 0.000000 15 C 5.937484 5.235507 5.264361 2.663260 0.000000 16 H 6.554782 6.031275 5.790174 2.696494 1.092581 17 H 6.552117 5.794111 6.077447 2.702013 1.092586 18 H 6.022063 5.062706 5.115684 3.721853 1.087800 19 O 3.894705 2.774664 2.827428 4.512372 2.881138 20 H 4.063460 2.621658 3.217770 4.949818 3.267328 16 17 18 19 20 16 H 0.000000 17 H 1.763647 0.000000 18 H 1.769642 1.771748 0.000000 19 O 3.618120 3.650545 2.432959 0.000000 20 H 4.166842 3.806074 2.739581 0.957861 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.464770 0.187840 0.023641 2 17 0 3.693262 -0.567401 -0.080711 3 6 0 -0.598693 -0.002866 -0.006442 4 6 0 -1.363648 1.164026 -0.011720 5 6 0 -2.754288 1.139271 -0.014703 6 6 0 -3.378978 -0.103346 -0.013289 7 6 0 -2.653615 -1.292776 0.001603 8 6 0 -1.263665 -1.223215 -0.000976 9 1 0 -0.700269 -2.152896 0.003239 10 6 0 -3.362085 -2.623267 0.029541 11 1 0 -2.636688 -3.439496 -0.025545 12 1 0 -4.059133 -2.717168 -0.809261 13 1 0 -3.941939 -2.727724 0.952248 14 1 0 -0.882295 2.135196 -0.009350 15 6 0 -3.529124 2.430526 -0.014983 16 1 0 -3.273034 3.023044 0.866534 17 1 0 -3.274916 3.022955 -0.897112 18 1 0 -4.602291 2.252731 -0.011717 19 8 0 -4.758321 -0.174349 0.053278 20 1 0 -5.105322 -0.313379 -0.828628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6510599 0.2519863 0.2194228 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 758.5290616638 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 758.5158880468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.464770 0.187840 0.023641 2 Cl 2 1.9735 1.100 3.693262 -0.567401 -0.080711 3 C 3 1.9255 1.100 -0.598693 -0.002866 -0.006442 4 C 4 1.9255 1.100 -1.363648 1.164026 -0.011720 5 C 5 1.9255 1.100 -2.754288 1.139271 -0.014703 6 C 6 1.9255 1.100 -3.378978 -0.103346 -0.013289 7 C 7 1.9255 1.100 -2.653615 -1.292776 0.001603 8 C 8 1.9255 1.100 -1.263665 -1.223215 -0.000976 9 H 9 1.4430 1.100 -0.700269 -2.152896 0.003239 10 C 10 1.9255 1.100 -3.362085 -2.623267 0.029541 11 H 11 1.4430 1.100 -2.636688 -3.439496 -0.025545 12 H 12 1.4430 1.100 -4.059133 -2.717168 -0.809261 13 H 13 1.4430 1.100 -3.941939 -2.727724 0.952248 14 H 14 1.4430 1.100 -0.882295 2.135196 -0.009350 15 C 15 1.9255 1.100 -3.529124 2.430526 -0.014983 16 H 16 1.4430 1.100 -3.273034 3.023044 0.866534 17 H 17 1.4430 1.100 -3.274916 3.022955 -0.897112 18 H 18 1.4430 1.100 -4.602291 2.252731 -0.011717 19 O 19 1.7500 1.100 -4.758321 -0.174349 0.053278 20 H 20 1.4430 1.100 -5.105322 -0.313379 -0.828628 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21879 LenP2D= 43402. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.00D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 5.31D-07 NBFU= 600 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.000048 -0.000011 -0.015066 Ang= 1.73 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9335088. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 1326 1111. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1484 1141. Error on total polarization charges = 0.02547 SCF Done: E(RwB97XD) = -999.338879198 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21879 LenP2D= 43402. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.002477434 0.018058812 0.004653829 2 17 0.007225364 -0.008497814 0.005123249 3 6 -0.005737756 -0.014848247 -0.013000906 4 6 0.000240908 0.002139092 0.000786772 5 6 -0.000780163 0.000023214 -0.000524015 6 6 0.000088245 0.001796560 -0.002911436 7 6 0.001884785 0.001601855 0.003570635 8 6 0.003005864 0.001886992 0.004161085 9 1 -0.001164261 -0.000691001 -0.001822859 10 6 0.000569922 -0.002394526 -0.000285188 11 1 -0.002173833 -0.000259913 -0.002616578 12 1 0.002683191 0.000576301 -0.000416719 13 1 -0.001187542 -0.000460473 0.002613348 14 1 0.000170932 0.000163443 0.000315238 15 6 0.000623543 0.000880276 0.001001321 16 1 -0.001338616 0.000078418 0.000454974 17 1 0.000270958 0.000687224 -0.001168772 18 1 0.000559129 -0.000899371 0.000220628 19 8 -0.001362185 -0.001648245 0.000725694 20 1 -0.001101050 0.001807403 -0.000880300 ------------------------------------------------------------------- Cartesian Forces: Max 0.018058812 RMS 0.004184255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031932420 RMS 0.004051551 Search for a local minimum. Step number 3 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.03D-04 DEPred=-8.25D-03 R= 2.46D-02 Trust test= 2.46D-02 RLast= 5.92D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Linear search step of 0.303 exceeds DXMaxT= 0.252 but not scaled. Quartic linear search produced a step of -0.52441. Iteration 1 RMS(Cart)= 0.09136745 RMS(Int)= 0.01200386 Iteration 2 RMS(Cart)= 0.02779405 RMS(Int)= 0.00094446 Iteration 3 RMS(Cart)= 0.00124545 RMS(Int)= 0.00003636 Iteration 4 RMS(Cart)= 0.00000267 RMS(Int)= 0.00003632 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45088 0.00991 -0.02269 0.00000 -0.02269 4.42819 R2 3.91641 0.00325 -0.01564 0.00000 -0.01564 3.90077 R3 2.63671 -0.00118 0.00912 0.00000 0.00913 2.64583 R4 2.62629 0.00118 -0.00071 0.00000 -0.00069 2.62560 R5 2.62835 0.00275 0.00182 0.00000 0.00181 2.63016 R6 2.04831 -0.00023 -0.00685 0.00000 -0.00685 2.04145 R7 2.62824 0.00100 -0.00089 0.00000 -0.00091 2.62733 R8 2.84572 -0.00079 0.01935 0.00000 0.01935 2.86507 R9 2.63284 0.00146 -0.00518 0.00000 -0.00519 2.62765 R10 2.61306 0.00179 0.02335 0.00000 0.02335 2.63641 R11 2.62992 -0.00091 0.00285 0.00000 0.00287 2.63278 R12 2.84899 -0.00256 0.00184 0.00000 0.00184 2.85083 R13 2.05428 -0.00221 -0.05252 0.00000 -0.05252 2.00176 R14 2.06618 -0.00329 -0.04528 0.00000 -0.04528 2.02090 R15 2.06861 -0.00258 -0.04599 0.00000 -0.04599 2.02262 R16 2.06882 -0.00264 -0.04620 0.00000 -0.04620 2.02262 R17 2.06468 -0.00122 -0.01017 0.00000 -0.01017 2.05451 R18 2.06469 -0.00111 -0.01017 0.00000 -0.01017 2.05452 R19 2.05564 -0.00100 -0.00819 0.00000 -0.00819 2.04746 R20 1.81009 0.00066 0.00066 0.00000 0.00066 1.81075 A1 2.05891 0.01158 -0.03258 0.00000 -0.03258 2.02633 A2 2.16173 -0.01145 0.02189 0.00000 0.02190 2.18363 A3 2.06241 -0.00012 0.01046 0.00000 0.01048 2.07290 A4 2.13327 -0.00059 -0.02178 0.00000 -0.02180 2.11146 A5 2.10116 -0.00004 0.00331 0.00000 0.00332 2.10448 A6 2.04875 0.00063 0.01848 0.00000 0.01849 2.06724 A7 2.05441 0.00097 0.01426 0.00000 0.01422 2.06863 A8 2.09346 0.00049 -0.00219 0.00000 -0.00217 2.09130 A9 2.13530 -0.00146 -0.01207 0.00000 -0.01205 2.12325 A10 2.12812 -0.00164 0.00155 0.00000 0.00161 2.12973 A11 2.08745 0.00024 -0.00262 0.00000 -0.00250 2.08494 A12 2.06575 0.00142 0.00201 0.00000 0.00212 2.06787 A13 2.06836 0.00061 -0.00644 0.00000 -0.00644 2.06192 A14 2.10476 -0.00112 0.00351 0.00000 0.00351 2.10827 A15 2.11004 0.00052 0.00295 0.00000 0.00295 2.11298 A16 2.11972 0.00077 0.00183 0.00000 0.00185 2.12157 A17 2.09785 0.00007 -0.00646 0.00000 -0.00647 2.09138 A18 2.06561 -0.00084 0.00463 0.00000 0.00462 2.07023 A19 1.92422 0.00087 -0.00541 0.00000 -0.00538 1.91884 A20 1.93986 0.00099 -0.01116 0.00000 -0.01113 1.92873 A21 1.92700 0.00122 -0.00675 0.00000 -0.00673 1.92028 A22 1.89634 -0.00103 0.00590 0.00000 0.00594 1.90228 A23 1.89931 -0.00097 0.00490 0.00000 0.00492 1.90423 A24 1.87588 -0.00121 0.01310 0.00000 0.01312 1.88901 A25 1.92225 0.00096 -0.00424 0.00000 -0.00422 1.91803 A26 1.92344 0.00077 -0.00461 0.00000 -0.00459 1.91885 A27 1.94708 0.00022 -0.01208 0.00000 -0.01204 1.93504 A28 1.87845 -0.00079 0.01156 0.00000 0.01156 1.89000 A29 1.89384 -0.00061 0.00562 0.00000 0.00566 1.89950 A30 1.89714 -0.00063 0.00449 0.00000 0.00454 1.90168 A31 1.90128 0.00362 -0.00100 0.00000 -0.00100 1.90028 A32 3.55641 -0.03193 -0.25125 0.00000 -0.25125 3.30516 A33 2.98084 0.00153 0.11701 0.00000 0.11701 3.09785 D1 -3.12732 -0.00081 -0.00198 0.00000 -0.00190 -3.12922 D2 0.00967 -0.00059 -0.00044 0.00000 -0.00034 0.00933 D3 -0.00259 -0.00021 -0.01119 0.00000 -0.01124 -0.01383 D4 3.13440 0.00002 -0.00965 0.00000 -0.00968 3.12472 D5 3.12171 0.00099 -0.00578 0.00000 -0.00571 3.11600 D6 -0.01792 0.00082 -0.00572 0.00000 -0.00564 -0.02356 D7 -0.00195 0.00010 0.00520 0.00000 0.00513 0.00317 D8 -3.14158 -0.00007 0.00526 0.00000 0.00519 -3.13639 D9 -0.00084 0.00025 0.01071 0.00000 0.01077 0.00993 D10 3.13745 0.00036 0.01181 0.00000 0.01186 -3.13387 D11 -3.13797 0.00003 0.00924 0.00000 0.00928 -3.12869 D12 0.00033 0.00015 0.01033 0.00000 0.01037 0.01070 D13 0.00900 -0.00021 -0.00424 0.00000 -0.00419 0.00481 D14 3.08382 0.00018 0.02350 0.00000 0.02356 3.10738 D15 -3.12921 -0.00033 -0.00537 0.00000 -0.00532 -3.13453 D16 -0.05439 0.00006 0.02237 0.00000 0.02243 -0.03197 D17 -1.03176 -0.00007 -0.00754 0.00000 -0.00756 -1.03933 D18 1.03812 0.00003 0.00121 0.00000 0.00122 1.03935 D19 -3.13592 -0.00010 -0.00402 0.00000 -0.00403 -3.13995 D20 2.10638 0.00005 -0.00638 0.00000 -0.00639 2.09999 D21 -2.10692 0.00015 0.00238 0.00000 0.00240 -2.10452 D22 0.00222 0.00002 -0.00285 0.00000 -0.00285 -0.00063 D23 -0.01338 0.00011 -0.00167 0.00000 -0.00166 -0.01504 D24 3.12092 0.00025 0.00100 0.00000 0.00100 3.12192 D25 -3.08899 -0.00024 -0.02904 0.00000 -0.02898 -3.11797 D26 0.04530 -0.00010 -0.02637 0.00000 -0.02631 0.01899 D27 1.73097 0.00061 -0.02635 0.00000 -0.02635 1.70461 D28 -1.47502 0.00087 0.00040 0.00000 0.00040 -1.47462 D29 0.00969 -0.00004 0.00120 0.00000 0.00121 0.01090 D30 -3.13383 0.00013 0.00113 0.00000 0.00113 -3.13270 D31 -3.12458 -0.00017 -0.00148 0.00000 -0.00146 -3.12605 D32 0.01508 0.00000 -0.00155 0.00000 -0.00154 0.01354 D33 3.07955 0.00003 -0.00797 0.00000 -0.00797 3.07158 D34 0.97567 0.00008 -0.00468 0.00000 -0.00466 0.97101 D35 -1.10440 0.00017 -0.00960 0.00000 -0.00959 -1.11399 D36 -0.06952 0.00017 -0.00525 0.00000 -0.00527 -0.07478 D37 -2.17339 0.00023 -0.00195 0.00000 -0.00196 -2.17535 D38 2.02972 0.00032 -0.00688 0.00000 -0.00689 2.02283 Item Value Threshold Converged? Maximum Force 0.031932 0.000450 NO RMS Force 0.004052 0.000300 NO Maximum Displacement 0.851096 0.001800 NO RMS Displacement 0.115396 0.001200 NO Predicted change in Energy=-3.085115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.786852 4.952543 -0.314524 2 17 0 4.445358 4.065619 1.083249 3 6 0 1.345717 6.011052 -1.345835 4 6 0 0.634659 5.297058 -2.317910 5 6 0 -0.349894 5.914974 -3.083417 6 6 0 -0.606394 7.264824 -2.871034 7 6 0 0.092375 8.008457 -1.926468 8 6 0 1.063396 7.359635 -1.166743 9 1 0 1.594582 7.917055 -0.439273 10 6 0 -0.191303 9.477910 -1.736490 11 1 0 0.390521 9.859696 -0.924474 12 1 0 -1.228822 9.635349 -1.525864 13 1 0 0.055014 10.016944 -2.627762 14 1 0 0.841309 4.251171 -2.492400 15 6 0 -1.110777 5.114308 -4.121995 16 1 0 -0.419062 4.708801 -4.856228 17 1 0 -1.627382 4.284858 -3.645394 18 1 0 -1.837563 5.735407 -4.631820 19 8 0 -1.560221 7.913704 -3.655607 20 1 0 -2.387882 7.946158 -3.173852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.343298 0.000000 3 C 2.064198 4.392372 0.000000 4 C 2.960436 5.254118 1.400115 0.000000 5 C 4.293276 6.616317 2.429715 1.391821 0.000000 6 C 4.836994 7.168784 2.776493 2.391289 1.390322 7 C 4.381458 6.599456 2.428502 2.792666 2.432448 8 C 3.080693 5.229787 1.389408 2.400672 2.785331 9 H 3.197718 5.027778 2.125237 3.363795 3.844582 10 C 5.600923 7.664362 3.812367 4.301138 3.812332 11 H 5.494961 7.351461 3.987731 4.776917 4.557420 12 H 6.286625 8.368135 4.449290 4.787554 4.127914 13 H 6.201787 8.274357 4.399592 4.765430 4.147014 14 H 3.003366 5.080243 2.160144 1.080291 2.129907 15 C 5.451102 7.685373 3.813867 2.516877 1.516132 16 H 5.564564 7.704132 4.139222 2.810593 2.145343 17 H 5.570095 7.699760 4.136065 2.811332 2.145943 18 H 6.374726 8.655940 4.583334 3.414412 2.154752 19 O 6.231240 8.563381 4.171283 3.667938 2.405663 20 H 6.626866 8.937262 4.585415 4.109272 2.878763 6 7 8 9 10 6 C 0.000000 7 C 1.390494 0.000000 8 C 2.387843 1.393209 0.000000 9 H 3.344124 2.115828 1.059287 0.000000 10 C 2.521357 1.508595 2.527048 2.703411 0.000000 11 H 3.393567 2.126022 2.600338 2.336459 1.069415 12 H 2.795762 2.133735 3.249939 3.479199 1.070325 13 H 2.840916 2.127729 3.195731 3.401365 1.070325 14 H 3.364716 3.872774 3.386626 4.268659 5.381123 15 C 2.538509 3.826750 4.301399 5.360672 5.057380 16 H 3.241811 4.442160 4.778797 5.818689 5.703423 17 H 3.243801 4.447185 4.778938 5.818343 5.716120 18 H 2.637283 4.026207 4.802128 5.840947 5.009934 19 O 1.395129 2.393737 3.658525 4.505286 2.829079 20 H 1.931220 2.776962 4.035320 4.831023 3.039281 11 12 13 14 15 11 H 0.000000 12 H 1.741916 0.000000 13 H 1.743124 1.734368 0.000000 14 H 5.840989 5.848846 5.820714 0.000000 15 C 5.915805 5.214753 5.256200 2.685372 0.000000 16 H 6.530377 6.001492 5.776433 2.717654 1.087199 17 H 6.523354 5.768796 6.059937 2.724879 1.087206 18 H 5.976498 5.022656 5.092116 3.735830 1.083468 19 O 3.879609 2.758568 2.844129 4.531505 2.873349 20 H 4.054731 2.629192 3.248709 4.954288 3.247976 16 17 18 19 20 16 H 0.000000 17 H 1.762352 0.000000 18 H 1.765339 1.766721 0.000000 19 O 3.607649 3.629481 2.403099 0.000000 20 H 4.145735 3.769062 2.704800 0.958209 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.453278 0.056796 0.008774 2 17 0 3.783186 -0.189851 -0.032955 3 6 0 -0.607315 -0.063150 -0.013256 4 6 0 -1.295496 1.156061 0.002605 5 6 0 -2.686815 1.193382 0.004679 6 6 0 -3.383252 -0.009932 0.002745 7 6 0 -2.732293 -1.238640 0.004502 8 6 0 -1.339172 -1.244180 -0.010154 9 1 0 -0.835598 -2.176088 -0.017197 10 6 0 -3.515669 -2.527685 0.027816 11 1 0 -2.849192 -3.360877 -0.044626 12 1 0 -4.206026 -2.561762 -0.789401 13 1 0 -4.071782 -2.602153 0.939292 14 1 0 -0.755647 2.091691 0.016368 15 6 0 -3.405257 2.528465 0.011852 16 1 0 -3.123122 3.095680 0.895407 17 1 0 -3.126080 3.104517 -0.866920 18 1 0 -4.479658 2.388613 0.014335 19 8 0 -4.777628 0.004273 0.046322 20 1 0 -5.116678 -0.095926 -0.844278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7518663 0.2490415 0.2187805 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 758.2152166680 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 758.2021032521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.453278 0.056796 0.008774 2 Cl 2 1.9735 1.100 3.783186 -0.189851 -0.032955 3 C 3 1.9255 1.100 -0.607315 -0.063150 -0.013256 4 C 4 1.9255 1.100 -1.295496 1.156061 0.002605 5 C 5 1.9255 1.100 -2.686815 1.193382 0.004679 6 C 6 1.9255 1.100 -3.383252 -0.009932 0.002745 7 C 7 1.9255 1.100 -2.732293 -1.238640 0.004502 8 C 8 1.9255 1.100 -1.339172 -1.244180 -0.010154 9 H 9 1.4430 1.100 -0.835598 -2.176088 -0.017197 10 C 10 1.9255 1.100 -3.515669 -2.527685 0.027816 11 H 11 1.4430 1.100 -2.849192 -3.360877 -0.044626 12 H 12 1.4430 1.100 -4.206026 -2.561762 -0.789401 13 H 13 1.4430 1.100 -4.071782 -2.602153 0.939292 14 H 14 1.4430 1.100 -0.755647 2.091691 0.016368 15 C 15 1.9255 1.100 -3.405257 2.528465 0.011852 16 H 16 1.4430 1.100 -3.123122 3.095680 0.895407 17 H 17 1.4430 1.100 -3.126080 3.104517 -0.866920 18 H 18 1.4430 1.100 -4.479658 2.388613 0.014335 19 O 19 1.7500 1.100 -4.777628 0.004273 0.046322 20 H 20 1.4430 1.100 -5.116678 -0.095926 -0.844278 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21868 LenP2D= 43372. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.03D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 5.34D-07 NBFU= 600 Defaulting to unpruned grid for atomic number 80. Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.001329 0.000023 -0.007303 Ang= -0.85 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.003643 0.000122 0.007419 Ang= -0.95 deg. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9324507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1763 1708. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1284 930. Error on total polarization charges = 0.02478 SCF Done: E(RwB97XD) = -999.343075328 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.1175 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21868 LenP2D= 43372. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.000050966 0.011784070 0.004765225 2 17 0.003215619 -0.006070439 0.001449721 3 6 -0.002977244 -0.014269891 -0.010462425 4 6 -0.000413330 0.011949596 0.003757889 5 6 -0.003616061 -0.005768924 -0.006344176 6 6 -0.006958725 0.003706927 -0.004754033 7 6 0.003144693 0.000918234 0.003651180 8 6 -0.007295544 -0.008110463 -0.009888579 9 1 0.008436345 0.010061733 0.011700811 10 6 0.003968074 -0.019936964 -0.001598316 11 1 0.006722736 0.005818757 0.009773160 12 1 -0.013061821 0.003933731 0.002542295 13 1 0.002030239 0.008271641 -0.010984364 14 1 -0.000384362 -0.001857437 -0.000453514 15 6 0.004520737 0.006353208 0.006873930 16 1 0.000429519 -0.001630909 -0.001764091 17 1 -0.001105697 -0.002155829 -0.000204191 18 1 -0.001425975 -0.000036493 -0.001589267 19 8 0.005110924 -0.004137630 0.004115693 20 1 -0.000391092 0.001177083 -0.000586949 ------------------------------------------------------------------- Cartesian Forces: Max 0.019936964 RMS 0.006554762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018927985 RMS 0.004169063 Search for a local minimum. Step number 4 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00237 0.00651 0.00984 0.01307 Eigenvalues --- 0.01373 0.01575 0.02022 0.02075 0.02101 Eigenvalues --- 0.02171 0.02178 0.02191 0.02436 0.07012 Eigenvalues --- 0.07147 0.07312 0.07359 0.10433 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16044 0.16837 0.18058 0.21282 Eigenvalues --- 0.23485 0.24308 0.24983 0.24998 0.25008 Eigenvalues --- 0.25148 0.28652 0.31484 0.37095 0.37230 Eigenvalues --- 0.37230 0.37240 0.39849 0.41533 0.42413 Eigenvalues --- 0.44626 0.45932 0.46118 0.47388 0.48040 Eigenvalues --- 0.51370 0.51434 0.55477 0.56311 RFO step: Lambda=-2.65032872D-02 EMin= 2.19363447D-03 Quartic linear search produced a step of 0.06150. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.326 Iteration 1 RMS(Cart)= 0.05823673 RMS(Int)= 0.00654930 Iteration 2 RMS(Cart)= 0.01651424 RMS(Int)= 0.00033602 Iteration 3 RMS(Cart)= 0.00035640 RMS(Int)= 0.00005714 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42819 0.00545 -0.00140 0.03441 0.03301 4.46120 R2 3.90077 0.00244 -0.00096 0.01870 0.01774 3.91851 R3 2.64583 -0.00389 0.00056 -0.01292 -0.01235 2.63349 R4 2.62560 0.00128 -0.00004 0.00200 0.00194 2.62754 R5 2.63016 0.00024 0.00011 -0.00003 0.00011 2.63027 R6 2.04145 0.00179 -0.00042 0.00792 0.00750 2.04896 R7 2.62733 0.00057 -0.00006 0.00207 0.00203 2.62936 R8 2.86507 -0.00485 0.00119 -0.02521 -0.02402 2.84105 R9 2.62765 0.00276 -0.00032 0.00748 0.00716 2.63481 R10 2.63641 -0.00659 0.00144 -0.02707 -0.02563 2.61078 R11 2.63278 -0.00087 0.00018 -0.00377 -0.00362 2.62916 R12 2.85083 -0.00180 0.00011 -0.00502 -0.00491 2.84592 R13 2.00176 0.01757 -0.00323 0.04730 0.04407 2.04583 R14 2.02090 0.01309 -0.00278 0.04222 0.03944 2.06034 R15 2.02262 0.01378 -0.00283 0.04358 0.04075 2.06337 R16 2.02262 0.01381 -0.00284 0.04367 0.04083 2.06345 R17 2.05451 0.00209 -0.00063 0.01038 0.00976 2.06426 R18 2.05452 0.00213 -0.00063 0.01042 0.00979 2.06431 R19 2.04746 0.00161 -0.00050 0.00848 0.00797 2.05543 R20 1.81075 0.00009 0.00004 -0.00019 -0.00015 1.81060 A1 2.02633 0.00886 -0.00200 0.04826 0.04624 2.07257 A2 2.18363 -0.00712 0.00135 -0.03468 -0.03336 2.15028 A3 2.07290 -0.00172 0.00064 -0.01329 -0.01266 2.06023 A4 2.11146 0.00439 -0.00134 0.02602 0.02472 2.13619 A5 2.10448 -0.00162 0.00020 -0.00492 -0.00474 2.09974 A6 2.06724 -0.00276 0.00114 -0.02110 -0.01998 2.04726 A7 2.06863 -0.00227 0.00087 -0.01572 -0.01479 2.05384 A8 2.09130 0.00019 -0.00013 0.00284 0.00268 2.09398 A9 2.12325 0.00207 -0.00074 0.01287 0.01211 2.13536 A10 2.12973 -0.00135 0.00010 -0.00414 -0.00408 2.12566 A11 2.08494 0.00060 -0.00015 0.00342 0.00321 2.08815 A12 2.06787 0.00073 0.00013 0.00010 0.00017 2.06804 A13 2.06192 0.00143 -0.00040 0.00833 0.00790 2.06982 A14 2.10827 -0.00173 0.00022 -0.00611 -0.00588 2.10239 A15 2.11298 0.00030 0.00018 -0.00222 -0.00202 2.11096 A16 2.12157 -0.00047 0.00011 -0.00110 -0.00103 2.12055 A17 2.09138 0.00126 -0.00040 0.00823 0.00785 2.09923 A18 2.07023 -0.00079 0.00028 -0.00712 -0.00682 2.06341 A19 1.91884 0.00119 -0.00033 0.00851 0.00811 1.92695 A20 1.92873 0.00197 -0.00068 0.01606 0.01530 1.94403 A21 1.92028 0.00161 -0.00041 0.01125 0.01078 1.93106 A22 1.90228 -0.00147 0.00037 -0.00987 -0.00958 1.89270 A23 1.90423 -0.00124 0.00030 -0.00824 -0.00799 1.89624 A24 1.88901 -0.00217 0.00081 -0.01860 -0.01785 1.87116 A25 1.91803 0.00108 -0.00026 0.00693 0.00663 1.92466 A26 1.91885 0.00101 -0.00028 0.00703 0.00670 1.92555 A27 1.93504 0.00160 -0.00074 0.01504 0.01422 1.94927 A28 1.89000 -0.00153 0.00071 -0.01486 -0.01416 1.87585 A29 1.89950 -0.00117 0.00035 -0.00811 -0.00783 1.89167 A30 1.90168 -0.00111 0.00028 -0.00699 -0.00679 1.89489 A31 1.90028 0.00212 -0.00006 0.00832 0.00826 1.90853 A32 3.30516 -0.01893 -0.01545 -0.21184 -0.22730 3.07786 A33 3.09785 -0.00002 0.00720 -0.01239 -0.00520 3.09266 D1 -3.12922 -0.00043 -0.00012 -0.00336 -0.00369 -3.13291 D2 0.00933 -0.00032 -0.00002 -0.00313 -0.00336 0.00598 D3 -0.01383 0.00020 -0.00069 0.00779 0.00715 -0.00668 D4 3.12472 0.00030 -0.00060 0.00802 0.00749 3.13221 D5 3.11600 0.00088 -0.00035 0.01016 0.00960 3.12560 D6 -0.02356 0.00071 -0.00035 0.00869 0.00815 -0.01541 D7 0.00317 -0.00008 0.00032 -0.00346 -0.00308 0.00010 D8 -3.13639 -0.00025 0.00032 -0.00494 -0.00453 -3.14091 D9 0.00993 -0.00017 0.00066 -0.00725 -0.00666 0.00327 D10 -3.13387 -0.00012 0.00073 -0.00719 -0.00651 -3.14039 D11 -3.12869 -0.00027 0.00057 -0.00750 -0.00701 -3.13570 D12 0.01070 -0.00023 0.00064 -0.00744 -0.00687 0.00383 D13 0.00481 0.00001 -0.00026 0.00235 0.00206 0.00687 D14 3.10738 -0.00047 0.00145 -0.01673 -0.01531 3.09207 D15 -3.13453 -0.00004 -0.00033 0.00230 0.00192 -3.13261 D16 -0.03197 -0.00051 0.00138 -0.01678 -0.01544 -0.04741 D17 -1.03933 0.00030 -0.00047 0.00520 0.00476 -1.03457 D18 1.03935 -0.00029 0.00008 -0.00446 -0.00442 1.03492 D19 -3.13995 0.00003 -0.00025 0.00114 0.00088 -3.13907 D20 2.09999 0.00034 -0.00039 0.00523 0.00487 2.10486 D21 -2.10452 -0.00024 0.00015 -0.00443 -0.00431 -2.10883 D22 -0.00063 0.00007 -0.00018 0.00116 0.00100 0.00037 D23 -0.01504 0.00014 -0.00010 0.00200 0.00190 -0.01314 D24 3.12192 0.00017 0.00006 0.00114 0.00120 3.12312 D25 -3.11797 0.00061 -0.00178 0.02082 0.01900 -3.09897 D26 0.01899 0.00064 -0.00162 0.01997 0.01830 0.03729 D27 1.70461 0.00078 -0.00162 0.02028 0.01868 1.72329 D28 -1.47462 0.00028 0.00002 0.00179 0.00179 -1.47283 D29 0.01090 -0.00010 0.00007 -0.00144 -0.00139 0.00951 D30 -3.13270 0.00007 0.00007 0.00003 0.00005 -3.13265 D31 -3.12605 -0.00012 -0.00009 -0.00057 -0.00067 -3.12672 D32 0.01354 0.00004 -0.00009 0.00090 0.00076 0.01430 D33 3.07158 0.00014 -0.00049 0.00427 0.00379 3.07537 D34 0.97101 -0.00006 -0.00029 0.00078 0.00048 0.97149 D35 -1.11399 0.00037 -0.00059 0.00657 0.00598 -1.10802 D36 -0.07478 0.00017 -0.00032 0.00341 0.00310 -0.07169 D37 -2.17535 -0.00002 -0.00012 -0.00008 -0.00021 -2.17556 D38 2.02283 0.00040 -0.00042 0.00571 0.00529 2.02812 Item Value Threshold Converged? Maximum Force 0.018928 0.000450 NO RMS Force 0.004169 0.000300 NO Maximum Displacement 0.517397 0.001800 NO RMS Displacement 0.072233 0.001200 NO Predicted change in Energy=-8.133457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.825369 5.057290 -0.252295 2 17 0 4.402668 3.791824 0.965877 3 6 0 1.358800 6.042286 -1.337982 4 6 0 0.644431 5.329987 -2.299426 5 6 0 -0.348458 5.917688 -3.077957 6 6 0 -0.616369 7.267536 -2.872733 7 6 0 0.082659 8.020075 -1.929832 8 6 0 1.061892 7.390021 -1.168367 9 1 0 1.595132 7.977961 -0.432144 10 6 0 -0.215710 9.485105 -1.749039 11 1 0 0.374273 9.894820 -0.928809 12 1 0 -1.272575 9.652287 -1.531532 13 1 0 0.018646 10.040857 -2.659277 14 1 0 0.852049 4.279276 -2.468316 15 6 0 -1.086560 5.097256 -4.098924 16 1 0 -0.387567 4.684097 -4.829651 17 1 0 -1.592157 4.257263 -3.617166 18 1 0 -1.828236 5.689348 -4.630343 19 8 0 -1.552258 7.906290 -3.663196 20 1 0 -2.385549 7.954255 -3.192731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.360766 0.000000 3 C 2.073586 4.431419 0.000000 4 C 3.003598 5.210805 1.393581 0.000000 5 C 4.335646 6.591289 2.440854 1.391881 0.000000 6 C 4.857720 7.211535 2.785317 2.381679 1.391396 7 C 4.372034 6.702664 2.427029 2.772861 2.433944 8 C 3.064420 5.353764 1.390436 2.386903 2.793454 9 H 3.174294 5.230723 2.150170 3.376734 3.875898 10 C 5.576195 7.817521 3.808025 4.278759 3.809214 11 H 5.465092 7.554095 3.997341 4.773811 4.578073 12 H 6.288369 8.531732 4.471432 4.790287 4.146402 13 H 6.205416 8.450550 4.419321 4.765857 4.160598 14 H 3.067581 4.963687 2.154683 1.084262 2.120678 15 C 5.486469 7.582083 3.807317 2.507725 1.503422 16 H 5.604857 7.571700 4.133549 2.807887 2.142827 17 H 5.610432 7.560347 4.133901 2.808826 2.143490 18 H 6.420502 8.587342 4.595804 3.417075 2.156800 19 O 6.238162 8.591757 4.165980 3.650020 2.397118 20 H 6.647724 8.983303 4.595201 4.106769 2.882797 6 7 8 9 10 6 C 0.000000 7 C 1.394280 0.000000 8 C 2.395084 1.391293 0.000000 9 H 3.369260 2.128947 1.082608 0.000000 10 C 2.518100 1.505996 2.521672 2.699045 0.000000 11 H 3.415089 2.145170 2.608492 2.326268 1.090286 12 H 2.813621 2.158569 3.271005 3.497966 1.091890 13 H 2.853088 2.149359 3.215293 3.420668 1.091932 14 H 3.354028 3.856878 3.377963 4.287008 5.362661 15 C 2.536679 3.822944 4.296601 5.379144 5.053074 16 H 3.249005 4.445088 4.777861 5.841121 5.706959 17 H 3.250860 4.450939 4.780666 5.843523 5.719689 18 H 2.654900 4.046797 4.819794 5.880652 5.030897 19 O 1.381566 2.385467 3.650272 4.511196 2.818335 20 H 1.924572 2.773319 4.037482 4.844298 3.022574 11 12 13 14 15 11 H 0.000000 12 H 1.770369 0.000000 13 H 1.772658 1.757853 0.000000 14 H 5.842319 5.853276 5.824675 0.000000 15 C 5.932982 5.232056 5.266236 2.661987 0.000000 16 H 6.553518 6.028577 5.793997 2.697486 1.092362 17 H 6.547989 5.792952 6.079654 2.700831 1.092386 18 H 6.019834 5.061252 5.121689 3.721101 1.087688 19 O 3.891355 2.769606 2.834072 4.512612 2.880522 20 H 4.062974 2.623282 3.227791 4.950989 3.266649 16 17 18 19 20 16 H 0.000000 17 H 1.761631 0.000000 18 H 1.767988 1.770065 0.000000 19 O 3.619344 3.649536 2.434414 0.000000 20 H 4.167177 3.804913 2.739914 0.958129 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.456046 -0.046542 0.013700 2 17 0 3.810527 0.113776 -0.049042 3 6 0 -0.617429 -0.055901 -0.005557 4 6 0 -1.293331 1.162763 0.003419 5 6 0 -2.682787 1.244872 0.001817 6 6 0 -3.400618 0.052961 -0.005199 7 6 0 -2.764402 -1.187700 -0.002357 8 6 0 -1.373564 -1.222762 -0.008260 9 1 0 -0.885789 -2.189239 -0.014542 10 6 0 -3.571141 -2.459287 0.013835 11 1 0 -2.914456 -3.326998 -0.053734 12 1 0 -4.276299 -2.494042 -0.819091 13 1 0 -4.154207 -2.533540 0.934072 14 1 0 -0.740091 2.095193 0.014572 15 6 0 -3.355836 2.589197 0.010267 16 1 0 -3.058563 3.155791 0.895623 17 1 0 -3.056636 3.168865 -0.865959 18 1 0 -4.439531 2.496095 0.010461 19 8 0 -4.780586 0.086055 0.052407 20 1 0 -5.137755 -0.016268 -0.830753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7588165 0.2471864 0.2174695 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.6243227978 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.6111995755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.456046 -0.046542 0.013700 2 Cl 2 1.9735 1.100 3.810527 0.113776 -0.049042 3 C 3 1.9255 1.100 -0.617429 -0.055901 -0.005557 4 C 4 1.9255 1.100 -1.293331 1.162763 0.003419 5 C 5 1.9255 1.100 -2.682787 1.244872 0.001817 6 C 6 1.9255 1.100 -3.400618 0.052961 -0.005199 7 C 7 1.9255 1.100 -2.764402 -1.187700 -0.002357 8 C 8 1.9255 1.100 -1.373564 -1.222762 -0.008260 9 H 9 1.4430 1.100 -0.885789 -2.189239 -0.014542 10 C 10 1.9255 1.100 -3.571141 -2.459287 0.013835 11 H 11 1.4430 1.100 -2.914456 -3.326998 -0.053734 12 H 12 1.4430 1.100 -4.276299 -2.494042 -0.819091 13 H 13 1.4430 1.100 -4.154207 -2.533540 0.934072 14 H 14 1.4430 1.100 -0.740091 2.095193 0.014572 15 C 15 1.9255 1.100 -3.355836 2.589197 0.010267 16 H 16 1.4430 1.100 -3.058563 3.155791 0.895623 17 H 17 1.4430 1.100 -3.056636 3.168865 -0.865959 18 H 18 1.4430 1.100 -4.439531 2.496095 0.010461 19 O 19 1.7500 1.100 -4.780586 0.086055 0.052407 20 H 20 1.4430 1.100 -5.137755 -0.016268 -0.830753 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21862 LenP2D= 43344. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.00D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 5.41D-07 NBFU= 600 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001838 0.000019 0.002808 Ang= -0.38 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9335088. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1733. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1479 1275. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1733. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 906 750. Error on total polarization charges = 0.02503 SCF Done: E(RwB97XD) = -999.346626801 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21862 LenP2D= 43344. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.003605822 0.000835956 -0.002139865 2 17 0.001330255 0.000584914 0.001405600 3 6 0.000932144 -0.004613576 -0.002399130 4 6 0.001932122 -0.001333851 0.001256481 5 6 0.000443188 0.001637283 0.000825567 6 6 -0.000028320 0.000605349 -0.001282328 7 6 0.001215188 0.001668408 0.002685976 8 6 -0.000631023 0.001392014 0.000427576 9 1 0.000295177 0.000609301 0.000133551 10 6 0.000543633 -0.002428341 -0.000194376 11 1 -0.000782176 0.000090065 -0.001030132 12 1 0.000792174 0.000394072 0.000031520 13 1 -0.000576193 0.000153038 0.000819063 14 1 0.000184818 0.000036004 0.000457026 15 6 -0.000018949 -0.000099348 -0.000014009 16 1 -0.001033461 0.000089023 0.000401949 17 1 0.000245638 0.000597500 -0.000906442 18 1 0.000589718 -0.000572522 0.000355451 19 8 -0.001298556 -0.001031906 -0.000199894 20 1 -0.000529556 0.001386617 -0.000633584 ------------------------------------------------------------------- Cartesian Forces: Max 0.004613576 RMS 0.001265294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006756895 RMS 0.001246951 Search for a local minimum. Step number 5 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.55D-03 DEPred=-8.13D-03 R= 4.37D-01 Trust test= 4.37D-01 RLast= 2.66D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00237 0.00654 0.01280 0.01363 Eigenvalues --- 0.01576 0.01944 0.02022 0.02074 0.02095 Eigenvalues --- 0.02173 0.02180 0.02219 0.06863 0.07064 Eigenvalues --- 0.07170 0.07242 0.09472 0.14035 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16015 0.17806 0.18074 0.21472 Eigenvalues --- 0.23483 0.24023 0.24965 0.24996 0.25016 Eigenvalues --- 0.25092 0.28523 0.31456 0.37155 0.37230 Eigenvalues --- 0.37230 0.37269 0.39881 0.41335 0.42164 Eigenvalues --- 0.43283 0.45850 0.46112 0.47454 0.48018 Eigenvalues --- 0.51370 0.51435 0.55475 0.55655 RFO step: Lambda=-9.61453314D-04 EMin= 2.23097738D-03 Quartic linear search produced a step of -0.14074. Iteration 1 RMS(Cart)= 0.06002055 RMS(Int)= 0.00422493 Iteration 2 RMS(Cart)= 0.00813985 RMS(Int)= 0.00009787 Iteration 3 RMS(Cart)= 0.00006798 RMS(Int)= 0.00008367 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.46120 0.00130 -0.00465 0.02120 0.01655 4.47775 R2 3.91851 -0.00267 -0.00250 -0.00491 -0.00740 3.91111 R3 2.63349 -0.00201 0.00174 -0.00791 -0.00615 2.62733 R4 2.62754 0.00213 -0.00027 0.00458 0.00433 2.63187 R5 2.63027 0.00209 -0.00002 0.00453 0.00451 2.63478 R6 2.04896 -0.00007 -0.00106 0.00210 0.00105 2.05000 R7 2.62936 0.00087 -0.00029 0.00249 0.00218 2.63154 R8 2.84105 0.00022 0.00338 -0.00700 -0.00362 2.83743 R9 2.63481 0.00088 -0.00101 0.00409 0.00306 2.63787 R10 2.61078 0.00187 0.00361 -0.00349 0.00012 2.61090 R11 2.62916 -0.00119 0.00051 -0.00357 -0.00306 2.62611 R12 2.84592 -0.00179 0.00069 -0.00720 -0.00651 2.83941 R13 2.04583 0.00057 -0.00620 0.01553 0.00933 2.05516 R14 2.06034 -0.00115 -0.00555 0.01062 0.00507 2.06541 R15 2.06337 -0.00070 -0.00574 0.01192 0.00618 2.06956 R16 2.06345 -0.00074 -0.00575 0.01188 0.00613 2.06958 R17 2.06426 -0.00097 -0.00137 0.00054 -0.00083 2.06343 R18 2.06431 -0.00098 -0.00138 0.00057 -0.00080 2.06351 R19 2.05543 -0.00087 -0.00112 0.00021 -0.00091 2.05452 R20 1.81060 0.00023 0.00002 0.00041 0.00043 1.81103 A1 2.07257 0.00361 -0.00651 0.03155 0.02489 2.09745 A2 2.15028 -0.00441 0.00469 -0.02992 -0.02537 2.12491 A3 2.06023 0.00081 0.00178 -0.00120 0.00051 2.06074 A4 2.13619 -0.00182 -0.00348 0.00106 -0.00240 2.13379 A5 2.09974 0.00046 0.00067 -0.00075 -0.00010 2.09964 A6 2.04726 0.00136 0.00281 -0.00030 0.00249 2.04975 A7 2.05384 0.00162 0.00208 0.00183 0.00390 2.05775 A8 2.09398 0.00000 -0.00038 0.00061 0.00023 2.09421 A9 2.13536 -0.00162 -0.00170 -0.00243 -0.00413 2.13123 A10 2.12566 -0.00097 0.00057 -0.00486 -0.00431 2.12135 A11 2.08815 0.00005 -0.00045 0.00106 0.00062 2.08877 A12 2.06804 0.00092 -0.00002 0.00358 0.00357 2.07161 A13 2.06982 -0.00029 -0.00111 0.00161 0.00050 2.07033 A14 2.10239 -0.00028 0.00083 -0.00331 -0.00248 2.09991 A15 2.11096 0.00057 0.00028 0.00171 0.00199 2.11295 A16 2.12055 0.00065 0.00014 0.00167 0.00185 2.12240 A17 2.09923 -0.00003 -0.00110 0.00337 0.00224 2.10147 A18 2.06341 -0.00061 0.00096 -0.00504 -0.00410 2.05931 A19 1.92695 0.00052 -0.00114 0.00597 0.00482 1.93177 A20 1.94403 0.00044 -0.00215 0.00732 0.00516 1.94919 A21 1.93106 0.00075 -0.00152 0.00816 0.00663 1.93769 A22 1.89270 -0.00058 0.00135 -0.00698 -0.00563 1.88707 A23 1.89624 -0.00058 0.00112 -0.00555 -0.00444 1.89180 A24 1.87116 -0.00064 0.00251 -0.00993 -0.00743 1.86373 A25 1.92466 0.00070 -0.00093 0.00660 0.00566 1.93032 A26 1.92555 0.00066 -0.00094 0.00620 0.00525 1.93080 A27 1.94927 -0.00015 -0.00200 0.00356 0.00156 1.95083 A28 1.87585 -0.00055 0.00199 -0.00733 -0.00535 1.87050 A29 1.89167 -0.00035 0.00110 -0.00498 -0.00387 1.88780 A30 1.89489 -0.00035 0.00096 -0.00482 -0.00386 1.89104 A31 1.90853 0.00246 -0.00116 0.01792 0.01676 1.92529 A32 3.07786 0.00676 0.03199 0.04591 0.07790 3.15576 A33 3.09266 0.00034 0.00073 0.18928 0.19001 3.28266 D1 -3.13291 -0.00035 0.00052 -0.02168 -0.02155 3.12872 D2 0.00598 -0.00022 0.00047 -0.01515 -0.01499 -0.00901 D3 -0.00668 0.00015 -0.00101 0.00803 0.00705 0.00037 D4 3.13221 0.00027 -0.00105 0.01456 0.01361 -3.13736 D5 3.12560 0.00055 -0.00135 0.02885 0.02712 -3.13047 D6 -0.01541 0.00047 -0.00115 0.02468 0.02322 0.00781 D7 0.00010 -0.00005 0.00043 -0.00287 -0.00243 -0.00234 D8 -3.14091 -0.00012 0.00064 -0.00704 -0.00633 3.13594 D9 0.00327 -0.00007 0.00094 -0.00496 -0.00407 -0.00080 D10 -3.14039 -0.00003 0.00092 -0.00159 -0.00067 -3.14105 D11 -3.13570 -0.00019 0.00099 -0.01130 -0.01045 3.13704 D12 0.00383 -0.00015 0.00097 -0.00793 -0.00705 -0.00322 D13 0.00687 -0.00011 -0.00029 -0.00341 -0.00366 0.00321 D14 3.09207 -0.00007 0.00215 -0.00815 -0.00597 3.08611 D15 -3.13261 -0.00015 -0.00027 -0.00687 -0.00715 -3.13976 D16 -0.04741 -0.00011 0.00217 -0.01161 -0.00945 -0.05686 D17 -1.03457 -0.00008 -0.00067 0.00494 0.00425 -1.03032 D18 1.03492 0.00009 0.00062 0.00386 0.00447 1.03940 D19 -3.13907 -0.00001 -0.00012 0.00438 0.00424 -3.13483 D20 2.10486 -0.00004 -0.00069 0.00848 0.00780 2.11267 D21 -2.10883 0.00013 0.00061 0.00740 0.00803 -2.10079 D22 0.00037 0.00003 -0.00014 0.00792 0.00780 0.00816 D23 -0.01314 0.00020 -0.00027 0.00828 0.00804 -0.00510 D24 3.12312 0.00025 -0.00017 0.01093 0.01073 3.13385 D25 -3.09897 0.00019 -0.00267 0.01305 0.01041 -3.08856 D26 0.03729 0.00023 -0.00258 0.01569 0.01310 0.05039 D27 1.72329 0.00073 -0.00263 0.05819 0.05556 1.77886 D28 -1.47283 0.00071 -0.00025 0.05333 0.05307 -1.41976 D29 0.00951 -0.00011 0.00020 -0.00499 -0.00486 0.00465 D30 -3.13265 -0.00004 -0.00001 -0.00090 -0.00105 -3.13370 D31 -3.12672 -0.00015 0.00009 -0.00764 -0.00756 -3.13428 D32 0.01430 -0.00008 -0.00011 -0.00354 -0.00375 0.01055 D33 3.07537 0.00008 -0.00053 0.02120 0.02068 3.09605 D34 0.97149 0.00017 -0.00007 0.02112 0.02108 0.99257 D35 -1.10802 0.00018 -0.00084 0.02346 0.02265 -1.08537 D36 -0.07169 0.00012 -0.00044 0.02390 0.02344 -0.04825 D37 -2.17556 0.00021 0.00003 0.02383 0.02384 -2.15172 D38 2.02812 0.00023 -0.00074 0.02617 0.02541 2.05352 Item Value Threshold Converged? Maximum Force 0.006757 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.399049 0.001800 NO RMS Displacement 0.064771 0.001200 NO Predicted change in Energy=-5.952273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.756591 5.023338 -0.193550 2 17 0 4.544592 4.002992 0.979734 3 6 0 1.334754 5.997521 -1.339359 4 6 0 0.617472 5.299930 -2.304696 5 6 0 -0.360301 5.909068 -3.090120 6 6 0 -0.611853 7.263054 -2.883617 7 6 0 0.089079 7.998345 -1.926234 8 6 0 1.053615 7.350269 -1.164089 9 1 0 1.588226 7.931149 -0.416078 10 6 0 -0.197883 9.460570 -1.733334 11 1 0 0.404279 9.867735 -0.917127 12 1 0 -1.252966 9.638445 -1.499793 13 1 0 0.024627 10.027972 -2.643254 14 1 0 0.804335 4.244000 -2.468772 15 6 0 -1.104897 5.106613 -4.117815 16 1 0 -0.412864 4.676834 -4.844913 17 1 0 -1.634975 4.275992 -3.647214 18 1 0 -1.828691 5.713319 -4.656376 19 8 0 -1.525716 7.919150 -3.685669 20 1 0 -2.356943 8.029229 -3.221566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.369525 0.000000 3 C 2.069669 4.433891 0.000000 4 C 3.018157 5.281268 1.390325 0.000000 5 C 4.346223 6.652429 2.438483 1.394267 0.000000 6 C 4.857901 7.220970 2.788474 2.387519 1.392552 7 C 4.355282 6.652751 2.428874 2.775586 2.433444 8 C 3.042479 5.290289 1.392726 2.386440 2.790307 9 H 3.141649 5.110656 2.157687 3.381206 3.877637 10 C 5.548773 7.722497 3.807480 4.278106 3.805315 11 H 5.433702 7.425327 4.002827 4.778666 4.580124 12 H 6.251563 8.456835 4.469717 4.792612 4.151415 13 H 6.205726 8.358020 4.434085 4.777078 4.160917 14 H 3.097629 5.093112 2.152150 1.084816 2.124829 15 C 5.506167 7.688934 3.803345 2.508252 1.501503 16 H 5.639210 7.678343 4.133678 2.811147 2.144869 17 H 5.636681 7.724650 4.136321 2.815017 2.145246 18 H 6.435658 8.678115 4.592467 3.418333 2.155839 19 O 6.238491 8.599471 4.168947 3.655223 2.398604 20 H 6.659767 9.027330 4.615103 4.139671 2.915294 6 7 8 9 10 6 C 0.000000 7 C 1.395901 0.000000 8 C 2.395447 1.389676 0.000000 9 H 3.372751 2.128974 1.087543 0.000000 10 C 2.514677 1.502552 2.518662 2.695270 0.000000 11 H 3.418183 2.147619 2.611563 2.324467 1.092967 12 H 2.822850 2.161681 3.266308 3.487359 1.095162 13 H 2.847394 2.153522 3.227513 3.435378 1.095176 14 H 3.360412 3.860187 3.378349 4.292214 5.362640 15 C 2.533095 3.819780 4.291580 5.379012 5.046322 16 H 3.251894 4.450064 4.779779 5.848890 5.710716 17 H 3.248445 4.448600 4.779708 5.847173 5.710343 18 H 2.650480 4.043866 4.814910 5.879984 5.024500 19 O 1.381628 2.389444 3.651704 4.515197 2.819704 20 H 1.935607 2.768007 4.040558 4.841978 2.987493 11 12 13 14 15 11 H 0.000000 12 H 1.771591 0.000000 13 H 1.774635 1.758260 0.000000 14 H 5.847567 5.854182 5.838896 0.000000 15 C 5.932141 5.235787 5.260221 2.666198 0.000000 16 H 6.560540 6.042614 5.802877 2.704620 1.091921 17 H 6.548246 5.789063 6.070213 2.709241 1.091961 18 H 6.018913 5.069723 5.109175 3.725229 1.087206 19 O 3.897010 2.794355 2.817325 4.518484 2.876491 20 H 4.039171 2.602469 3.162483 4.988821 3.303417 16 17 18 19 20 16 H 0.000000 17 H 1.757473 0.000000 18 H 1.764770 1.766873 0.000000 19 O 3.618687 3.644999 2.428941 0.000000 20 H 4.201577 3.845673 2.775097 0.958357 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.454505 0.003004 -0.043531 2 17 0 3.817195 -0.022653 0.134466 3 6 0 -0.614642 -0.013867 -0.000201 4 6 0 -1.323231 1.182305 0.008433 5 6 0 -2.716878 1.221570 0.022175 6 6 0 -3.402890 0.009724 0.026230 7 6 0 -2.727418 -1.211851 0.020737 8 6 0 -1.337856 -1.204087 0.004781 9 1 0 -0.822199 -2.161538 -0.006944 10 6 0 -3.495387 -2.503235 0.035358 11 1 0 -2.815472 -3.357317 -0.017902 12 1 0 -4.191924 -2.569297 -0.807169 13 1 0 -4.093647 -2.594223 0.948165 14 1 0 -0.796427 2.130591 0.000971 15 6 0 -3.430424 2.542667 0.030332 16 1 0 -3.141661 3.129865 0.904463 17 1 0 -3.166273 3.128001 -0.852837 18 1 0 -4.510283 2.417683 0.047677 19 8 0 -4.782186 0.004721 0.106309 20 1 0 -5.164975 -0.156095 -0.757438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7599419 0.2469773 0.2175022 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.3015239876 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.2884088090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.454505 0.003004 -0.043531 2 Cl 2 1.9735 1.100 3.817195 -0.022653 0.134466 3 C 3 1.9255 1.100 -0.614642 -0.013867 -0.000201 4 C 4 1.9255 1.100 -1.323231 1.182305 0.008433 5 C 5 1.9255 1.100 -2.716878 1.221570 0.022175 6 C 6 1.9255 1.100 -3.402890 0.009724 0.026230 7 C 7 1.9255 1.100 -2.727418 -1.211851 0.020737 8 C 8 1.9255 1.100 -1.337856 -1.204087 0.004781 9 H 9 1.4430 1.100 -0.822199 -2.161538 -0.006944 10 C 10 1.9255 1.100 -3.495387 -2.503235 0.035358 11 H 11 1.4430 1.100 -2.815472 -3.357317 -0.017902 12 H 12 1.4430 1.100 -4.191924 -2.569297 -0.807169 13 H 13 1.4430 1.100 -4.093647 -2.594223 0.948165 14 H 14 1.4430 1.100 -0.796427 2.130591 0.000971 15 C 15 1.9255 1.100 -3.430424 2.542667 0.030332 16 H 16 1.4430 1.100 -3.141661 3.129865 0.904463 17 H 17 1.4430 1.100 -3.166273 3.128001 -0.852837 18 H 18 1.4430 1.100 -4.510283 2.417683 0.047677 19 O 19 1.7500 1.100 -4.782186 0.004721 0.106309 20 H 20 1.4430 1.100 -5.164975 -0.156095 -0.757438 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21854 LenP2D= 43339. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.26D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.99D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000587 -0.000029 -0.004140 Ang= -0.48 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9324507. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1032 254. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1746. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1458 1132. Error on total polarization charges = 0.02511 SCF Done: E(RwB97XD) = -999.346655960 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21854 LenP2D= 43339. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.002363920 0.002449069 -0.003186925 2 17 -0.001953514 -0.000682529 0.001904672 3 6 -0.001536045 -0.002804631 0.000486513 4 6 0.000237773 -0.001490603 -0.000320467 5 6 0.000853002 0.002246870 0.000886917 6 6 0.000191619 -0.000310562 -0.000403875 7 6 0.000335426 0.000834860 0.000897095 8 6 0.001177140 0.002238462 0.002766497 9 1 -0.001198250 -0.001467001 -0.001953754 10 6 -0.000162716 0.002412712 0.000036475 11 1 -0.001563556 -0.000917195 -0.002152693 12 1 0.002408443 -0.000566181 -0.000297736 13 1 -0.000647376 -0.001410699 0.002199813 14 1 0.000049335 0.000540663 0.000176377 15 6 -0.000742692 -0.001090707 -0.001317861 16 1 -0.000343091 0.000248887 0.000377860 17 1 0.000226792 0.000475657 -0.000172359 18 1 0.000393058 -0.000161898 0.000380975 19 8 -0.000726487 -0.001504626 -0.000705152 20 1 0.000637219 0.000959453 0.000397628 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186925 RMS 0.001348975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007627706 RMS 0.001107976 Search for a local minimum. Step number 6 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.92D-05 DEPred=-5.95D-04 R= 4.90D-02 Trust test= 4.90D-02 RLast= 2.39D-01 DXMaxT set to 1.26D-01 ITU= -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00425 0.00808 0.01362 0.01568 Eigenvalues --- 0.01667 0.01944 0.02023 0.02068 0.02146 Eigenvalues --- 0.02173 0.02197 0.02689 0.06823 0.07002 Eigenvalues --- 0.07117 0.07133 0.08024 0.11673 0.15837 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16037 0.17315 0.17776 0.20752 Eigenvalues --- 0.23340 0.23521 0.24928 0.24984 0.25044 Eigenvalues --- 0.25077 0.28597 0.31354 0.37186 0.37229 Eigenvalues --- 0.37230 0.37259 0.40742 0.41367 0.42496 Eigenvalues --- 0.44189 0.46059 0.46257 0.47339 0.48044 Eigenvalues --- 0.51371 0.51431 0.55477 0.55604 RFO step: Lambda=-2.77398382D-03 EMin= 2.35429751D-03 Quartic linear search produced a step of -0.48270. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.05451720 RMS(Int)= 0.00322288 Iteration 2 RMS(Cart)= 0.00564808 RMS(Int)= 0.00005831 Iteration 3 RMS(Cart)= 0.00003847 RMS(Int)= 0.00005220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47775 -0.00022 -0.00799 0.02673 0.01874 4.49649 R2 3.91111 -0.00114 0.00357 -0.00840 -0.00483 3.90628 R3 2.62733 -0.00029 0.00297 -0.01002 -0.00704 2.62029 R4 2.63187 0.00095 -0.00209 0.00642 0.00434 2.63621 R5 2.63478 0.00023 -0.00218 0.00630 0.00412 2.63890 R6 2.05000 -0.00074 -0.00051 0.00208 0.00158 2.05158 R7 2.63154 -0.00070 -0.00105 0.00304 0.00198 2.63352 R8 2.83743 0.00102 0.00175 -0.00763 -0.00588 2.83155 R9 2.63787 0.00035 -0.00148 0.00514 0.00365 2.64152 R10 2.61090 -0.00007 -0.00006 -0.00308 -0.00314 2.60776 R11 2.62611 -0.00038 0.00148 -0.00474 -0.00327 2.62284 R12 2.83941 -0.00050 0.00314 -0.00970 -0.00656 2.83286 R13 2.05516 -0.00272 -0.00450 0.01619 0.01169 2.06685 R14 2.06541 -0.00281 -0.00245 0.01016 0.00771 2.07312 R15 2.06956 -0.00244 -0.00299 0.01194 0.00896 2.07852 R16 2.06958 -0.00273 -0.00296 0.01179 0.00883 2.07842 R17 2.06343 -0.00061 0.00040 -0.00018 0.00022 2.06365 R18 2.06351 -0.00050 0.00039 -0.00010 0.00029 2.06380 R19 2.05452 -0.00054 0.00044 -0.00046 -0.00002 2.05451 R20 1.81103 -0.00014 -0.00021 0.00055 0.00035 1.81138 A1 2.09745 0.00183 -0.01201 0.04071 0.02862 2.12607 A2 2.12491 -0.00238 0.01224 -0.04035 -0.02816 2.09675 A3 2.06074 0.00054 -0.00025 -0.00085 -0.00113 2.05961 A4 2.13379 -0.00098 0.00116 -0.00044 0.00073 2.13452 A5 2.09964 0.00037 0.00005 -0.00050 -0.00046 2.09918 A6 2.04975 0.00061 -0.00120 0.00091 -0.00031 2.04944 A7 2.05775 0.00069 -0.00188 0.00368 0.00179 2.05954 A8 2.09421 -0.00016 -0.00011 0.00063 0.00051 2.09472 A9 2.13123 -0.00053 0.00199 -0.00431 -0.00232 2.12891 A10 2.12135 0.00024 0.00208 -0.00632 -0.00425 2.11711 A11 2.08877 -0.00056 -0.00030 0.00097 0.00066 2.08943 A12 2.07161 0.00033 -0.00172 0.00504 0.00331 2.07492 A13 2.07033 -0.00045 -0.00024 0.00147 0.00123 2.07155 A14 2.09991 -0.00017 0.00120 -0.00420 -0.00300 2.09690 A15 2.11295 0.00062 -0.00096 0.00274 0.00178 2.11473 A16 2.12240 -0.00005 -0.00089 0.00250 0.00162 2.12402 A17 2.10147 -0.00004 -0.00108 0.00400 0.00291 2.10438 A18 2.05931 0.00009 0.00198 -0.00651 -0.00454 2.05477 A19 1.93177 0.00021 -0.00233 0.00782 0.00547 1.93724 A20 1.94919 -0.00035 -0.00249 0.00881 0.00630 1.95550 A21 1.93769 0.00012 -0.00320 0.01058 0.00737 1.94506 A22 1.88707 -0.00007 0.00272 -0.00912 -0.00641 1.88066 A23 1.89180 -0.00003 0.00214 -0.00710 -0.00497 1.88683 A24 1.86373 0.00012 0.00359 -0.01258 -0.00901 1.85473 A25 1.93032 0.00014 -0.00273 0.00866 0.00593 1.93624 A26 1.93080 -0.00013 -0.00253 0.00783 0.00529 1.93609 A27 1.95083 -0.00027 -0.00075 0.00395 0.00319 1.95402 A28 1.87050 0.00008 0.00258 -0.00927 -0.00670 1.86380 A29 1.88780 0.00012 0.00187 -0.00615 -0.00429 1.88351 A30 1.89104 0.00008 0.00186 -0.00614 -0.00428 1.88676 A31 1.92529 -0.00037 -0.00809 0.02332 0.01523 1.94052 A32 3.15576 0.00097 -0.03760 0.03422 -0.00338 3.15238 A33 3.28266 -0.00763 -0.09172 -0.08833 -0.18005 3.10261 D1 3.12872 -0.00085 0.01040 -0.03230 -0.02215 3.10657 D2 -0.00901 -0.00056 0.00723 -0.02258 -0.01554 -0.02455 D3 0.00037 -0.00017 -0.00340 0.00957 0.00619 0.00656 D4 -3.13736 0.00012 -0.00657 0.01930 0.01280 -3.12457 D5 -3.13047 0.00078 -0.01309 0.03886 0.02552 -3.10494 D6 0.00781 0.00059 -0.01121 0.03282 0.02141 0.02922 D7 -0.00234 0.00012 0.00117 -0.00306 -0.00187 -0.00420 D8 3.13594 -0.00007 0.00306 -0.00910 -0.00598 3.12996 D9 -0.00080 0.00010 0.00196 -0.00636 -0.00443 -0.00524 D10 -3.14105 0.00030 0.00032 -0.00070 -0.00038 -3.14144 D11 3.13704 -0.00019 0.00504 -0.01583 -0.01087 3.12617 D12 -0.00322 0.00002 0.00340 -0.01016 -0.00681 -0.01003 D13 0.00321 0.00003 0.00177 -0.00351 -0.00173 0.00147 D14 3.08611 0.00027 0.00288 -0.00967 -0.00677 3.07933 D15 -3.13976 -0.00018 0.00345 -0.00930 -0.00587 3.13756 D16 -0.05686 0.00006 0.00456 -0.01546 -0.01090 -0.06776 D17 -1.03032 -0.00015 -0.00205 0.00148 -0.00058 -1.03091 D18 1.03940 -0.00004 -0.00216 0.00041 -0.00177 1.03763 D19 -3.13483 -0.00022 -0.00205 0.00068 -0.00138 -3.13621 D20 2.11267 0.00006 -0.00377 0.00738 0.00363 2.11630 D21 -2.10079 0.00017 -0.00388 0.00631 0.00244 -2.09835 D22 0.00816 0.00000 -0.00376 0.00658 0.00283 0.01099 D23 -0.00510 -0.00007 -0.00388 0.00968 0.00582 0.00072 D24 3.13385 0.00017 -0.00518 0.01432 0.00913 -3.14020 D25 -3.08856 -0.00028 -0.00502 0.01591 0.01090 -3.07766 D26 0.05039 -0.00003 -0.00632 0.02055 0.01421 0.06460 D27 1.77886 0.00087 -0.02682 0.07708 0.05027 1.82913 D28 -1.41976 0.00110 -0.02562 0.07073 0.04510 -1.37466 D29 0.00465 -0.00001 0.00235 -0.00629 -0.00397 0.00068 D30 -3.13370 0.00018 0.00051 -0.00041 0.00001 -3.13369 D31 -3.13428 -0.00025 0.00365 -0.01095 -0.00731 3.14159 D32 0.01055 -0.00006 0.00181 -0.00507 -0.00333 0.00722 D33 3.09605 -0.00007 -0.00998 0.02294 0.01297 3.10902 D34 0.99257 0.00011 -0.01018 0.02324 0.01308 1.00565 D35 -1.08537 0.00011 -0.01093 0.02623 0.01532 -1.07005 D36 -0.04825 0.00018 -0.01131 0.02769 0.01636 -0.03189 D37 -2.15172 0.00035 -0.01151 0.02799 0.01647 -2.13525 D38 2.05352 0.00036 -0.01226 0.03099 0.01871 2.07224 Item Value Threshold Converged? Maximum Force 0.007628 0.000450 NO RMS Force 0.001108 0.000300 NO Maximum Displacement 0.326244 0.001800 NO RMS Displacement 0.056971 0.001200 NO Predicted change in Energy=-1.155089D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.817174 5.067513 -0.237729 2 17 0 4.432388 4.009004 1.152375 3 6 0 1.379923 5.995560 -1.397901 4 6 0 0.645059 5.300249 -2.346147 5 6 0 -0.356381 5.907658 -3.106565 6 6 0 -0.616299 7.258992 -2.886444 7 6 0 0.101087 7.991102 -1.936016 8 6 0 1.089350 7.346317 -1.205272 9 1 0 1.635674 7.932166 -0.460587 10 6 0 -0.201289 9.443278 -1.719220 11 1 0 0.424357 9.860041 -0.920225 12 1 0 -1.252889 9.609148 -1.442796 13 1 0 -0.026302 10.031093 -2.632197 14 1 0 0.829689 4.243809 -2.514909 15 6 0 -1.119391 5.107256 -4.117676 16 1 0 -0.447684 4.682379 -4.866562 17 1 0 -1.634098 4.268754 -3.643647 18 1 0 -1.861190 5.709142 -4.636778 19 8 0 -1.546410 7.912918 -3.668482 20 1 0 -2.362285 8.059143 -3.187062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.379442 0.000000 3 C 2.067114 4.446106 0.000000 4 C 3.036062 5.315151 1.386597 0.000000 5 C 4.359761 6.683993 2.437624 1.396447 0.000000 6 C 4.858705 7.236278 2.792297 2.391573 1.393597 7 C 4.336897 6.644955 2.430468 2.775752 2.433146 8 C 3.019017 5.279400 1.395021 2.384404 2.788331 9 H 3.106742 5.080793 2.166659 3.385800 3.881767 10 C 5.518447 7.697295 3.806604 4.274814 3.801235 11 H 5.399972 7.388817 4.009425 4.782641 4.583771 12 H 6.216434 8.391597 4.471212 4.794253 4.156066 13 H 6.201287 8.394549 4.448199 4.786797 4.163735 14 H 3.132752 5.146216 2.149208 1.085650 2.127255 15 C 5.527396 7.733165 3.799056 2.507757 1.498390 16 H 5.677474 7.777926 4.134755 2.815731 2.146447 17 H 5.661459 7.737671 4.136370 2.818164 2.146398 18 H 6.453713 8.718594 4.590988 3.419864 2.155321 19 O 6.237568 8.615522 4.170758 3.657478 2.398538 20 H 6.668974 9.022301 4.632882 4.166864 2.942621 6 7 8 9 10 6 C 0.000000 7 C 1.397835 0.000000 8 C 2.396498 1.387947 0.000000 9 H 3.377770 2.129630 1.093730 0.000000 10 C 2.511126 1.499083 2.515380 2.691106 0.000000 11 H 3.422636 2.151573 2.615774 2.322769 1.097049 12 H 2.830654 2.166701 3.265410 3.481494 1.099903 13 H 2.845572 2.159273 3.238644 3.447252 1.099851 14 H 3.364558 3.861112 3.377593 4.298119 5.360086 15 C 2.529624 3.816513 4.286494 5.380037 5.039503 16 H 3.253957 4.453863 4.781640 5.857825 5.712498 17 H 3.248198 4.447779 4.778518 5.851826 5.703689 18 H 2.648671 4.043759 4.812615 5.883066 5.021075 19 O 1.379966 2.392027 3.651803 4.518475 2.819747 20 H 1.943986 2.763684 4.043439 4.840813 2.956399 11 12 13 14 15 11 H 0.000000 12 H 1.774593 0.000000 13 H 1.778538 1.759894 0.000000 14 H 5.852296 5.854351 5.851422 0.000000 15 C 5.932606 5.238305 5.257914 2.667080 0.000000 16 H 6.568273 6.053395 5.811944 2.711881 1.092036 17 H 6.551088 5.788685 6.067338 2.710151 1.092114 18 H 6.022163 5.077559 5.105332 3.726977 1.087198 19 O 3.902322 2.813721 2.805580 4.520945 2.873301 20 H 4.018352 2.583745 3.106972 5.019688 3.335336 16 17 18 19 20 16 H 0.000000 17 H 1.753336 0.000000 18 H 1.762113 1.764256 0.000000 19 O 3.616487 3.645304 2.427615 0.000000 20 H 4.229534 3.886615 2.806293 0.958540 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.452412 0.008050 0.017315 2 17 0 3.829707 -0.031397 -0.075715 3 6 0 -0.614502 0.018559 0.044124 4 6 0 -1.339788 1.200201 0.025831 5 6 0 -2.735917 1.218502 0.002334 6 6 0 -3.406209 -0.003257 -0.009001 7 6 0 -2.708587 -1.214490 0.004448 8 6 0 -1.321215 -1.184126 0.030445 9 1 0 -0.791204 -2.140853 0.033020 10 6 0 -3.455982 -2.513889 -0.010033 11 1 0 -2.764166 -3.365068 -0.030050 12 1 0 -4.118311 -2.599391 -0.883987 13 1 0 -4.099730 -2.617370 0.875717 14 1 0 -0.827003 2.157096 0.019640 15 6 0 -3.468250 2.525594 -0.016931 16 1 0 -3.216335 3.127022 0.859064 17 1 0 -3.191975 3.114686 -0.894060 18 1 0 -4.546549 2.387284 -0.028834 19 8 0 -4.785005 -0.027542 0.042370 20 1 0 -5.159942 -0.235927 -0.814833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7667944 0.2467421 0.2172702 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 755.8879478963 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 755.8748414558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.452412 0.008050 0.017315 2 Cl 2 1.9735 1.100 3.829707 -0.031397 -0.075715 3 C 3 1.9255 1.100 -0.614502 0.018559 0.044124 4 C 4 1.9255 1.100 -1.339788 1.200201 0.025831 5 C 5 1.9255 1.100 -2.735917 1.218502 0.002334 6 C 6 1.9255 1.100 -3.406209 -0.003257 -0.009001 7 C 7 1.9255 1.100 -2.708587 -1.214490 0.004448 8 C 8 1.9255 1.100 -1.321215 -1.184126 0.030445 9 H 9 1.4430 1.100 -0.791204 -2.140853 0.033020 10 C 10 1.9255 1.100 -3.455982 -2.513889 -0.010033 11 H 11 1.4430 1.100 -2.764166 -3.365068 -0.030050 12 H 12 1.4430 1.100 -4.118311 -2.599391 -0.883987 13 H 13 1.4430 1.100 -4.099730 -2.617370 0.875717 14 H 14 1.4430 1.100 -0.827003 2.157096 0.019640 15 C 15 1.9255 1.100 -3.468250 2.525594 -0.016931 16 H 16 1.4430 1.100 -3.216335 3.127022 0.859064 17 H 17 1.4430 1.100 -3.191975 3.114686 -0.894060 18 H 18 1.4430 1.100 -4.546549 2.387284 -0.028834 19 O 19 1.7500 1.100 -4.785005 -0.027542 0.042370 20 H 20 1.4430 1.100 -5.159942 -0.235927 -0.814833 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21850 LenP2D= 43331. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.22D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.94D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000307 0.000104 -0.002128 Ang= 0.25 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9292800. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1757. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1074 12. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1757. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 993 237. Error on total polarization charges = 0.02510 SCF Done: E(RwB97XD) = -999.346955865 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.1177 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21850 LenP2D= 43331. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.001220667 -0.000402433 -0.000159860 2 17 0.000246401 0.000449340 -0.000218962 3 6 0.000440330 0.001565095 0.001723189 4 6 -0.000946858 -0.003300657 -0.001958359 5 6 0.001287055 0.003513409 0.002251048 6 6 0.001468062 -0.001362001 0.000622554 7 6 -0.001148079 0.000024333 -0.000441096 8 6 0.002959385 0.003769309 0.005080496 9 1 -0.002932592 -0.003895439 -0.004684783 10 6 -0.001304236 0.008345000 0.000601760 11 1 -0.002842346 -0.002320865 -0.003843537 12 1 0.004857014 -0.001677305 -0.000953905 13 1 -0.000587372 -0.003512083 0.004198136 14 1 0.000182018 0.001147228 -0.000132791 15 6 -0.001965522 -0.002776789 -0.003182116 16 1 0.000171301 0.000570773 0.000540668 17 1 0.000331541 0.000659127 0.000426127 18 1 0.000466391 0.000224593 0.000589511 19 8 -0.001026752 -0.001591100 -0.001720612 20 1 0.001564923 0.000570466 0.001262534 ------------------------------------------------------------------- Cartesian Forces: Max 0.008345000 RMS 0.002367252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006744639 RMS 0.001385411 Search for a local minimum. Step number 7 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -3.00D-04 DEPred=-1.16D-03 R= 2.60D-01 Trust test= 2.60D-01 RLast= 2.12D-01 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00570 0.00877 0.01364 0.01569 Eigenvalues --- 0.01929 0.02011 0.02061 0.02118 0.02160 Eigenvalues --- 0.02173 0.02247 0.04621 0.06775 0.06930 Eigenvalues --- 0.07047 0.07081 0.08679 0.11118 0.15638 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16199 0.17153 0.17372 0.20889 Eigenvalues --- 0.21701 0.23480 0.24872 0.24981 0.25037 Eigenvalues --- 0.25250 0.28285 0.31329 0.31773 0.37228 Eigenvalues --- 0.37230 0.37279 0.37664 0.41645 0.42414 Eigenvalues --- 0.43946 0.45300 0.46296 0.47372 0.47917 Eigenvalues --- 0.51362 0.51436 0.55469 0.55710 RFO step: Lambda=-5.76494646D-04 EMin= 2.36766819D-03 Quartic linear search produced a step of -0.39810. Iteration 1 RMS(Cart)= 0.01409009 RMS(Int)= 0.00019618 Iteration 2 RMS(Cart)= 0.00032426 RMS(Int)= 0.00002255 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49649 -0.00016 -0.00746 -0.00568 -0.01314 4.48335 R2 3.90628 -0.00091 0.00192 -0.01029 -0.00837 3.89791 R3 2.62029 0.00163 0.00280 0.00308 0.00588 2.62617 R4 2.63621 0.00004 -0.00173 0.00128 -0.00046 2.63575 R5 2.63890 -0.00090 -0.00164 0.00055 -0.00109 2.63781 R6 2.05158 -0.00107 -0.00063 -0.00346 -0.00409 2.04749 R7 2.63352 -0.00182 -0.00079 -0.00190 -0.00268 2.63084 R8 2.83155 0.00232 0.00234 0.00944 0.01178 2.84333 R9 2.64152 -0.00035 -0.00145 -0.00126 -0.00271 2.63882 R10 2.60776 -0.00060 0.00125 0.00666 0.00791 2.61567 R11 2.62284 0.00009 0.00130 0.00028 0.00157 2.62441 R12 2.83286 0.00077 0.00261 0.00006 0.00267 2.83552 R13 2.06685 -0.00674 -0.00465 -0.01852 -0.02318 2.04367 R14 2.07312 -0.00528 -0.00307 -0.01719 -0.02026 2.05286 R15 2.07852 -0.00514 -0.00357 -0.01695 -0.02052 2.05800 R16 2.07842 -0.00548 -0.00352 -0.01739 -0.02091 2.05751 R17 2.06365 -0.00051 -0.00009 -0.00409 -0.00418 2.05947 R18 2.06380 -0.00048 -0.00012 -0.00400 -0.00411 2.05968 R19 2.05451 -0.00045 0.00001 -0.00345 -0.00344 2.05106 R20 1.81138 -0.00058 -0.00014 -0.00024 -0.00038 1.81100 A1 2.12607 -0.00048 -0.01139 -0.00580 -0.01716 2.10892 A2 2.09675 -0.00016 0.01121 0.00037 0.01161 2.10836 A3 2.05961 0.00066 0.00045 0.00544 0.00590 2.06551 A4 2.13452 -0.00129 -0.00029 -0.01017 -0.01047 2.12405 A5 2.09918 0.00062 0.00018 0.00231 0.00250 2.10168 A6 2.04944 0.00067 0.00012 0.00785 0.00799 2.05743 A7 2.05954 0.00047 -0.00071 0.00622 0.00551 2.06505 A8 2.09472 -0.00019 -0.00020 -0.00110 -0.00130 2.09342 A9 2.12891 -0.00028 0.00092 -0.00512 -0.00420 2.12471 A10 2.11711 0.00134 0.00169 0.00187 0.00356 2.12066 A11 2.08943 -0.00116 -0.00026 -0.00284 -0.00313 2.08631 A12 2.07492 -0.00017 -0.00132 0.00145 0.00011 2.07503 A13 2.07155 -0.00088 -0.00049 -0.00376 -0.00425 2.06730 A14 2.09690 0.00049 0.00120 0.00125 0.00245 2.09935 A15 2.11473 0.00039 -0.00071 0.00251 0.00180 2.11653 A16 2.12402 -0.00030 -0.00064 0.00043 -0.00023 2.12379 A17 2.10438 -0.00033 -0.00116 -0.00255 -0.00369 2.10068 A18 2.05477 0.00063 0.00181 0.00213 0.00394 2.05871 A19 1.93724 -0.00022 -0.00218 -0.00102 -0.00321 1.93404 A20 1.95550 -0.00102 -0.00251 -0.00569 -0.00821 1.94729 A21 1.94506 -0.00067 -0.00293 -0.00216 -0.00509 1.93997 A22 1.88066 0.00052 0.00255 0.00162 0.00416 1.88482 A23 1.88683 0.00053 0.00198 0.00239 0.00437 1.89120 A24 1.85473 0.00100 0.00359 0.00546 0.00904 1.86377 A25 1.93624 -0.00051 -0.00236 -0.00111 -0.00347 1.93277 A26 1.93609 -0.00067 -0.00211 -0.00227 -0.00439 1.93170 A27 1.95402 -0.00067 -0.00127 -0.00545 -0.00673 1.94729 A28 1.86380 0.00078 0.00267 0.00479 0.00746 1.87126 A29 1.88351 0.00061 0.00171 0.00279 0.00449 1.88800 A30 1.88676 0.00060 0.00170 0.00192 0.00360 1.89036 A31 1.94052 -0.00252 -0.00606 -0.00414 -0.01020 1.93032 A32 3.15238 0.00131 0.00135 0.00811 0.00945 3.16183 A33 3.10261 0.00142 0.07168 -0.03206 0.03962 3.14224 D1 3.10657 0.00024 0.00882 -0.00647 0.00245 3.10902 D2 -0.02455 0.00010 0.00619 -0.00532 0.00093 -0.02362 D3 0.00656 -0.00025 -0.00246 -0.00680 -0.00926 -0.00270 D4 -3.12457 -0.00038 -0.00509 -0.00565 -0.01077 -3.13533 D5 -3.10494 -0.00036 -0.01016 0.00332 -0.00674 -3.11168 D6 0.02922 -0.00012 -0.00852 0.00512 -0.00333 0.02589 D7 -0.00420 0.00011 0.00074 0.00349 0.00425 0.00005 D8 3.12996 0.00035 0.00238 0.00529 0.00766 3.13762 D9 -0.00524 0.00020 0.00177 0.00563 0.00740 0.00216 D10 -3.14144 0.00012 0.00015 0.00634 0.00648 -3.13496 D11 3.12617 0.00033 0.00433 0.00449 0.00885 3.13502 D12 -0.01003 0.00025 0.00271 0.00520 0.00793 -0.00211 D13 0.00147 -0.00001 0.00069 -0.00110 -0.00044 0.00104 D14 3.07933 0.00018 0.00270 0.00782 0.01049 3.08983 D15 3.13756 0.00007 0.00233 -0.00181 0.00052 3.13808 D16 -0.06776 0.00026 0.00434 0.00711 0.01144 -0.05632 D17 -1.03091 -0.00005 0.00023 -0.00264 -0.00240 -1.03330 D18 1.03763 0.00016 0.00070 0.00117 0.00187 1.03950 D19 -3.13621 -0.00001 0.00055 -0.00171 -0.00115 -3.13736 D20 2.11630 -0.00013 -0.00145 -0.00194 -0.00339 2.11291 D21 -2.09835 0.00007 -0.00097 0.00187 0.00088 -2.09747 D22 0.01099 -0.00010 -0.00113 -0.00101 -0.00214 0.00886 D23 0.00072 -0.00012 -0.00232 -0.00195 -0.00428 -0.00356 D24 -3.14020 -0.00011 -0.00363 0.00174 -0.00188 3.14110 D25 -3.07766 -0.00027 -0.00434 -0.01065 -0.01502 -3.09268 D26 0.06460 -0.00026 -0.00566 -0.00695 -0.01262 0.05198 D27 1.82913 0.00113 -0.02001 0.04848 0.02847 1.85760 D28 -1.37466 0.00136 -0.01795 0.05720 0.03924 -1.33542 D29 0.00068 0.00007 0.00158 0.00073 0.00233 0.00301 D30 -3.13369 -0.00016 -0.00001 -0.00100 -0.00097 -3.13466 D31 3.14159 0.00006 0.00291 -0.00301 -0.00009 3.14150 D32 0.00722 -0.00017 0.00132 -0.00474 -0.00339 0.00384 D33 3.10902 0.00003 -0.00516 0.00849 0.00332 3.11233 D34 1.00565 0.00022 -0.00521 0.01102 0.00580 1.01145 D35 -1.07005 0.00009 -0.00610 0.00937 0.00325 -1.06680 D36 -0.03189 0.00004 -0.00651 0.01228 0.00578 -0.02610 D37 -2.13525 0.00024 -0.00656 0.01481 0.00826 -2.12699 D38 2.07224 0.00011 -0.00745 0.01316 0.00572 2.07795 Item Value Threshold Converged? Maximum Force 0.006745 0.000450 NO RMS Force 0.001385 0.000300 NO Maximum Displacement 0.068570 0.001800 NO RMS Displacement 0.014032 0.001200 NO Predicted change in Energy=-4.085315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.795463 5.053354 -0.230377 2 17 0 4.445945 4.008538 1.116089 3 6 0 1.368598 5.998035 -1.382029 4 6 0 0.645440 5.295220 -2.338263 5 6 0 -0.350726 5.907341 -3.100772 6 6 0 -0.610826 7.257986 -2.885676 7 6 0 0.098971 7.995581 -1.935899 8 6 0 1.080300 7.349837 -1.195145 9 1 0 1.620576 7.927036 -0.457235 10 6 0 -0.203597 9.450338 -1.727047 11 1 0 0.415407 9.863589 -0.935742 12 1 0 -1.246392 9.607401 -1.455145 13 1 0 -0.025922 10.023000 -2.635865 14 1 0 0.837728 4.242385 -2.507096 15 6 0 -1.115343 5.106549 -4.119590 16 1 0 -0.440703 4.684852 -4.864406 17 1 0 -1.632909 4.273215 -3.644568 18 1 0 -1.851048 5.715443 -4.635366 19 8 0 -1.549879 7.905372 -3.669859 20 1 0 -2.350601 8.070450 -3.169850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.372488 0.000000 3 C 2.062685 4.434947 0.000000 4 C 3.020643 5.294520 1.389709 0.000000 5 C 4.343612 6.662988 2.432771 1.395871 0.000000 6 C 4.849105 7.221078 2.786853 2.393807 1.392178 7 C 4.340113 6.641335 2.430826 2.784327 2.433085 8 C 3.024301 5.275760 1.394779 2.391082 2.785685 9 H 3.112856 5.080618 2.154015 3.378700 3.866974 10 C 5.528820 7.701613 3.809098 4.284793 3.802840 11 H 5.413000 7.398437 4.006277 4.784347 4.574518 12 H 6.210958 8.388159 4.457694 4.791015 4.147378 13 H 6.200321 8.381438 4.440398 4.784475 4.154550 14 H 3.110282 5.118729 2.151722 1.083486 2.130012 15 C 5.515724 7.716598 3.802492 2.511788 1.504626 16 H 5.664167 7.752616 4.138232 2.816674 2.147785 17 H 5.645865 7.725696 4.135593 2.818120 2.147108 18 H 6.436797 8.697407 4.585867 3.418438 2.154710 19 O 6.232660 8.604680 4.170085 3.661348 2.398741 20 H 6.650214 9.003412 4.617753 4.167697 2.946747 6 7 8 9 10 6 C 0.000000 7 C 1.396401 0.000000 8 C 2.392956 1.388780 0.000000 9 H 3.365131 2.122835 1.081466 0.000000 10 C 2.512900 1.500494 2.518614 2.694527 0.000000 11 H 3.412414 2.142405 2.613106 2.330588 1.086327 12 H 2.823139 2.153854 3.252336 3.469720 1.089046 13 H 2.837221 2.148483 3.231904 3.442448 1.088788 14 H 3.366820 3.867624 3.381763 4.288524 5.368017 15 C 2.530960 3.819630 4.290171 5.371522 5.042226 16 H 3.250435 4.452901 4.783207 5.846690 5.710437 17 H 3.244907 4.446905 4.777738 5.839063 5.702843 18 H 2.641781 4.035930 4.806159 5.865160 5.012171 19 O 1.384151 2.394465 3.653857 4.513669 2.823812 20 H 1.941049 2.743837 4.023658 4.811350 2.931790 11 12 13 14 15 11 H 0.000000 12 H 1.759826 0.000000 13 H 1.763690 1.748247 0.000000 14 H 5.851961 5.850945 5.846194 0.000000 15 C 5.925328 5.232027 5.249740 2.676079 0.000000 16 H 6.556420 6.041827 5.799505 2.717917 1.089825 17 H 6.541072 5.778971 6.054743 2.720080 1.089938 18 H 6.002596 5.062287 5.087646 3.732151 1.085375 19 O 3.895172 2.809620 2.806410 4.524396 2.867837 20 H 3.982133 2.553763 3.082486 5.025810 3.348519 16 17 18 19 20 16 H 0.000000 17 H 1.754652 0.000000 18 H 1.761718 1.763317 0.000000 19 O 3.609565 3.633194 2.412198 0.000000 20 H 4.240460 3.893512 2.818395 0.958340 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450784 0.008499 0.003609 2 17 0 3.822600 -0.036246 -0.030826 3 6 0 -0.611666 0.005657 0.034638 4 6 0 -1.325752 1.197850 0.027654 5 6 0 -2.721378 1.216799 0.009655 6 6 0 -3.398314 0.000309 0.001270 7 6 0 -2.712923 -1.216271 0.011686 8 6 0 -1.324413 -1.193231 0.026484 9 1 0 -0.801647 -2.139953 0.027853 10 6 0 -3.470310 -2.511558 0.002892 11 1 0 -2.788624 -3.357148 -0.016832 12 1 0 -4.124803 -2.586801 -0.864286 13 1 0 -4.103788 -2.602253 0.883767 14 1 0 -0.806064 2.148569 0.027789 15 6 0 -3.454514 2.530635 -0.005993 16 1 0 -3.198163 3.126090 0.870041 17 1 0 -3.179656 3.114321 -0.884474 18 1 0 -4.530334 2.387206 -0.014843 19 8 0 -4.781702 -0.011093 0.045757 20 1 0 -5.144621 -0.246144 -0.809496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7676827 0.2474079 0.2177513 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.5841057634 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.5709986061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450784 0.008499 0.003609 2 Cl 2 1.9735 1.100 3.822600 -0.036246 -0.030826 3 C 3 1.9255 1.100 -0.611666 0.005657 0.034638 4 C 4 1.9255 1.100 -1.325752 1.197850 0.027654 5 C 5 1.9255 1.100 -2.721378 1.216799 0.009655 6 C 6 1.9255 1.100 -3.398314 0.000309 0.001270 7 C 7 1.9255 1.100 -2.712923 -1.216271 0.011686 8 C 8 1.9255 1.100 -1.324413 -1.193231 0.026484 9 H 9 1.4430 1.100 -0.801647 -2.139953 0.027853 10 C 10 1.9255 1.100 -3.470310 -2.511558 0.002892 11 H 11 1.4430 1.100 -2.788624 -3.357148 -0.016832 12 H 12 1.4430 1.100 -4.124803 -2.586801 -0.864286 13 H 13 1.4430 1.100 -4.103788 -2.602253 0.883767 14 H 14 1.4430 1.100 -0.806064 2.148569 0.027789 15 C 15 1.9255 1.100 -3.454514 2.530635 -0.005993 16 H 16 1.4430 1.100 -3.198163 3.126090 0.870041 17 H 17 1.4430 1.100 -3.179656 3.114321 -0.884474 18 H 18 1.4430 1.100 -4.530334 2.387206 -0.014843 19 O 19 1.7500 1.100 -4.781702 -0.011093 0.045757 20 H 20 1.4430 1.100 -5.144621 -0.246144 -0.809496 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21853 LenP2D= 43344. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.00D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 5.48D-07 NBFU= 600 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000084 -0.000003 0.000825 Ang= 0.10 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9356268. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1074 9. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1738. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1191 97. Error on total polarization charges = 0.02494 SCF Done: E(RwB97XD) = -999.347310265 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21853 LenP2D= 43344. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.000917235 0.001391522 -0.001392943 2 17 0.001447298 -0.001164988 0.001947493 3 6 -0.000568504 -0.000696966 -0.000364903 4 6 -0.000854423 0.002059507 0.000013268 5 6 -0.000319213 -0.000179520 -0.001249088 6 6 -0.001170523 0.000489626 -0.000452122 7 6 -0.000121319 -0.000565856 0.000135133 8 6 -0.000752969 -0.000769158 -0.000300107 9 1 0.000804834 0.000628270 0.000874709 10 6 0.000419834 -0.000444277 -0.000366307 11 1 0.000955673 0.000498461 0.001134833 12 1 -0.001588877 0.000105707 0.000641012 13 1 0.000168114 0.000519211 -0.001364392 14 1 -0.000065253 -0.000066484 -0.000261667 15 6 0.000332545 0.000411172 0.000278312 16 1 0.000676530 -0.000220710 -0.000384265 17 1 -0.000228496 -0.000525793 0.000561946 18 1 -0.000391901 0.000398449 -0.000248035 19 8 0.000997074 -0.002850854 -0.000127171 20 1 0.001176811 0.000982678 0.000924294 ------------------------------------------------------------------- Cartesian Forces: Max 0.002850854 RMS 0.000887948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002822886 RMS 0.000691240 Search for a local minimum. Step number 8 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -3.54D-04 DEPred=-4.09D-04 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 9.54D-02 DXNew= 2.1213D-01 2.8632D-01 Trust test= 8.67D-01 RLast= 9.54D-02 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00362 0.00737 0.01368 0.01567 Eigenvalues --- 0.01917 0.02013 0.02062 0.02122 0.02172 Eigenvalues --- 0.02173 0.02247 0.04973 0.06846 0.06995 Eigenvalues --- 0.07109 0.07144 0.08487 0.13276 0.15816 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16010 0.16329 0.16822 0.18839 0.21185 Eigenvalues --- 0.23438 0.24156 0.24872 0.25029 0.25036 Eigenvalues --- 0.26176 0.28534 0.31550 0.37158 0.37230 Eigenvalues --- 0.37231 0.37616 0.39169 0.41769 0.42145 Eigenvalues --- 0.44308 0.45747 0.46382 0.47652 0.50818 Eigenvalues --- 0.51358 0.51706 0.55498 0.56000 RFO step: Lambda=-9.55566750D-04 EMin= 2.36888060D-03 Quartic linear search produced a step of -0.15941. Iteration 1 RMS(Cart)= 0.06996926 RMS(Int)= 0.01018184 Iteration 2 RMS(Cart)= 0.01150464 RMS(Int)= 0.00042169 Iteration 3 RMS(Cart)= 0.00037867 RMS(Int)= 0.00018472 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00018472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48335 0.00262 0.00210 0.03917 0.04126 4.52462 R2 3.89791 0.00057 0.00133 -0.01567 -0.01433 3.88358 R3 2.62617 0.00002 -0.00094 -0.00495 -0.00586 2.62031 R4 2.63575 -0.00038 0.00007 0.00652 0.00662 2.64237 R5 2.63781 -0.00083 0.00017 0.00415 0.00433 2.64214 R6 2.04749 0.00010 0.00065 -0.00233 -0.00167 2.04582 R7 2.63084 -0.00099 0.00043 -0.00273 -0.00234 2.62850 R8 2.84333 -0.00036 -0.00188 0.00379 0.00191 2.84524 R9 2.63882 0.00031 0.00043 0.00402 0.00442 2.64324 R10 2.61567 -0.00282 -0.00126 -0.00358 -0.00484 2.61083 R11 2.62441 -0.00015 -0.00025 -0.00447 -0.00472 2.61969 R12 2.83552 0.00067 -0.00043 -0.00596 -0.00639 2.82913 R13 2.04367 0.00133 0.00369 -0.00811 -0.00442 2.03925 R14 2.05286 0.00158 0.00323 -0.01040 -0.00717 2.04569 R15 2.05800 0.00171 0.00327 -0.00806 -0.00479 2.05321 R16 2.05751 0.00141 0.00333 -0.00959 -0.00626 2.05125 R17 2.05947 0.00074 0.00067 -0.00295 -0.00229 2.05718 R18 2.05968 0.00077 0.00066 -0.00266 -0.00200 2.05768 R19 2.05106 0.00063 0.00055 -0.00272 -0.00217 2.04889 R20 1.81100 -0.00027 0.00006 -0.00050 -0.00044 1.81056 A1 2.10892 0.00130 0.00274 0.03913 0.04156 2.15048 A2 2.10836 -0.00107 -0.00185 -0.04488 -0.04691 2.06146 A3 2.06551 -0.00024 -0.00094 0.00483 0.00380 2.06931 A4 2.12405 0.00088 0.00167 -0.00901 -0.00729 2.11676 A5 2.10168 -0.00019 -0.00040 0.00249 0.00205 2.10373 A6 2.05743 -0.00070 -0.00127 0.00647 0.00515 2.06257 A7 2.06505 -0.00081 -0.00088 0.00669 0.00582 2.07087 A8 2.09342 0.00004 0.00021 -0.00016 0.00004 2.09346 A9 2.12471 0.00077 0.00067 -0.00655 -0.00589 2.11882 A10 2.12066 0.00059 -0.00057 -0.00017 -0.00076 2.11991 A11 2.08631 -0.00065 0.00050 -0.00656 -0.00604 2.08026 A12 2.07503 0.00005 -0.00002 0.00691 0.00690 2.08193 A13 2.06730 -0.00010 0.00068 -0.00391 -0.00323 2.06407 A14 2.09935 0.00018 -0.00039 -0.00116 -0.00157 2.09778 A15 2.11653 -0.00008 -0.00029 0.00504 0.00473 2.12126 A16 2.12379 -0.00033 0.00004 0.00155 0.00165 2.12543 A17 2.10068 0.00002 0.00059 -0.00043 0.00013 2.10081 A18 2.05871 0.00032 -0.00063 -0.00111 -0.00177 2.05694 A19 1.93404 -0.00011 0.00051 0.00457 0.00507 1.93910 A20 1.94729 -0.00013 0.00131 -0.00063 0.00068 1.94797 A21 1.93997 -0.00023 0.00081 0.00518 0.00597 1.94594 A22 1.88482 0.00004 -0.00066 -0.00665 -0.00731 1.87751 A23 1.89120 0.00024 -0.00070 -0.00106 -0.00179 1.88942 A24 1.86377 0.00023 -0.00144 -0.00197 -0.00342 1.86035 A25 1.93277 -0.00024 0.00055 0.00435 0.00490 1.93767 A26 1.93170 -0.00036 0.00070 0.00086 0.00156 1.93326 A27 1.94729 0.00002 0.00107 -0.00330 -0.00223 1.94506 A28 1.87126 0.00024 -0.00119 -0.00050 -0.00170 1.86956 A29 1.88800 0.00019 -0.00072 0.00013 -0.00058 1.88741 A30 1.89036 0.00018 -0.00057 -0.00155 -0.00212 1.88824 A31 1.93032 -0.00153 0.00163 0.00258 0.00420 1.93452 A32 3.16183 0.00045 -0.00151 0.04255 0.04104 3.20287 A33 3.14224 -0.00128 -0.00632 -0.02302 -0.02934 3.11290 D1 3.10902 -0.00020 -0.00039 -0.04189 -0.04312 3.06590 D2 -0.02362 -0.00018 -0.00015 -0.03405 -0.03488 -0.05849 D3 -0.00270 -0.00007 0.00148 -0.00623 -0.00470 -0.00740 D4 -3.13533 -0.00006 0.00172 0.00161 0.00354 -3.13179 D5 -3.11168 0.00011 0.00107 0.03742 0.03761 -3.07407 D6 0.02589 0.00016 0.00053 0.04035 0.04014 0.06604 D7 0.00005 0.00002 -0.00068 0.00328 0.00270 0.00274 D8 3.13762 0.00007 -0.00122 0.00620 0.00524 -3.14033 D9 0.00216 0.00004 -0.00118 0.00596 0.00466 0.00682 D10 -3.13496 0.00005 -0.00103 0.01008 0.00903 -3.12593 D11 3.13502 0.00002 -0.00141 -0.00171 -0.00341 3.13161 D12 -0.00211 0.00004 -0.00126 0.00241 0.00097 -0.00114 D13 0.00104 0.00005 0.00007 -0.00270 -0.00257 -0.00153 D14 3.08983 0.00001 -0.00167 0.00153 -0.00010 3.08972 D15 3.13808 0.00003 -0.00008 -0.00688 -0.00700 3.13108 D16 -0.05632 -0.00001 -0.00182 -0.00266 -0.00453 -0.06085 D17 -1.03330 0.00002 0.00038 -0.00963 -0.00929 -1.04259 D18 1.03950 -0.00006 -0.00030 -0.00693 -0.00726 1.03224 D19 -3.13736 -0.00006 0.00018 -0.01053 -0.01039 3.13544 D20 2.11291 0.00005 0.00054 -0.00539 -0.00482 2.10810 D21 -2.09747 -0.00004 -0.00014 -0.00269 -0.00279 -2.10026 D22 0.00886 -0.00004 0.00034 -0.00630 -0.00592 0.00294 D23 -0.00356 -0.00010 0.00068 -0.00011 0.00063 -0.00293 D24 3.14110 -0.00006 0.00030 0.01019 0.01043 -3.13165 D25 -3.09268 -0.00004 0.00239 -0.00391 -0.00146 -3.09414 D26 0.05198 0.00001 0.00201 0.00639 0.00834 0.06032 D27 1.85760 0.00134 -0.00454 0.26320 0.25866 2.11626 D28 -1.33542 0.00132 -0.00626 0.26711 0.26085 -1.07456 D29 0.00301 0.00006 -0.00037 -0.00017 -0.00068 0.00232 D30 -3.13466 0.00001 0.00015 -0.00303 -0.00316 -3.13782 D31 3.14150 0.00002 0.00001 -0.01060 -0.01063 3.13087 D32 0.00384 -0.00003 0.00054 -0.01345 -0.01311 -0.00928 D33 3.11233 0.00007 -0.00053 0.05197 0.05147 -3.11938 D34 1.01145 0.00018 -0.00092 0.05772 0.05684 1.06829 D35 -1.06680 0.00013 -0.00052 0.05717 0.05671 -1.01009 D36 -0.02610 0.00011 -0.00092 0.06260 0.06162 0.03552 D37 -2.12699 0.00022 -0.00132 0.06834 0.06698 -2.06000 D38 2.07795 0.00018 -0.00091 0.06779 0.06685 2.14480 Item Value Threshold Converged? Maximum Force 0.002823 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.330306 0.001800 NO RMS Displacement 0.075499 0.001200 NO Predicted change in Energy=-5.620414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.791421 5.078921 -0.223034 2 17 0 4.418710 4.168224 1.278748 3 6 0 1.385988 5.965113 -1.432521 4 6 0 0.657191 5.269938 -2.385551 5 6 0 -0.352186 5.893812 -3.125007 6 6 0 -0.612811 7.240470 -2.894128 7 6 0 0.108561 7.971304 -1.944401 8 6 0 1.098230 7.317869 -1.226517 9 1 0 1.648235 7.887077 -0.493025 10 6 0 -0.204279 9.416471 -1.709938 11 1 0 0.454401 9.841713 -0.963487 12 1 0 -1.224840 9.553861 -1.363400 13 1 0 -0.105536 9.997732 -2.621333 14 1 0 0.847211 4.219319 -2.564764 15 6 0 -1.138549 5.105093 -4.138167 16 1 0 -0.485130 4.694532 -4.905998 17 1 0 -1.644570 4.264941 -3.665153 18 1 0 -1.886855 5.720180 -4.625249 19 8 0 -1.564899 7.883713 -3.661306 20 1 0 -2.259811 8.245241 -3.109612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.394324 0.000000 3 C 2.055100 4.447155 0.000000 4 C 3.044324 5.365621 1.386608 0.000000 5 C 4.355199 6.718047 2.427106 1.398161 0.000000 6 C 4.836924 7.222728 2.785324 2.398865 1.390942 7 C 4.304267 6.590105 2.432826 2.791592 2.433535 8 C 2.981068 5.217491 1.398282 2.394139 2.781350 9 H 3.043930 4.964331 2.155313 3.378349 3.860326 10 C 5.477174 7.605811 3.810220 4.288626 3.799134 11 H 5.356689 7.275427 4.014458 4.792131 4.572600 12 H 6.120120 8.236242 4.438503 4.789450 4.154605 13 H 6.191842 8.346412 4.460934 4.794724 4.142062 14 H 3.162684 5.246980 2.149430 1.082601 2.134561 15 C 5.547397 7.816893 3.799137 2.514660 1.505635 16 H 5.728324 7.910483 4.144937 2.826419 2.151250 17 H 5.673514 7.823993 4.130316 2.818777 2.148310 18 H 6.455771 8.776440 4.578756 3.419230 2.153157 19 O 6.218207 8.603056 4.166083 3.660199 2.391233 20 H 6.623659 8.971199 4.615568 4.229136 3.027951 6 7 8 9 10 6 C 0.000000 7 C 1.398742 0.000000 8 C 2.390518 1.386282 0.000000 9 H 3.360912 2.117588 1.079127 0.000000 10 C 2.510813 1.497113 2.516813 2.692903 0.000000 11 H 3.410687 2.140146 2.617916 2.338199 1.082534 12 H 2.840683 2.149420 3.227235 3.433697 1.086513 13 H 2.816778 2.147204 3.252111 3.472790 1.085475 14 H 3.371572 3.873996 3.384513 4.287912 5.370916 15 C 2.526632 3.818777 4.286871 5.365879 5.035587 16 H 3.247418 4.456542 4.788268 5.849609 5.708799 17 H 3.242341 4.446525 4.773915 5.833081 5.695223 18 H 2.632727 4.029416 4.797366 5.853852 4.999267 19 O 1.381591 2.399147 3.652483 4.512455 2.829924 20 H 1.941290 2.653667 3.960114 4.716740 2.748832 11 12 13 14 15 11 H 0.000000 12 H 1.750040 0.000000 13 H 1.756795 1.741338 0.000000 14 H 5.859155 5.847564 5.856704 0.000000 15 C 5.920444 5.243883 5.225496 2.683922 0.000000 16 H 6.551304 6.058898 5.786857 2.735386 1.088614 17 H 6.542558 5.783330 6.026863 2.724318 1.088878 18 H 5.989743 5.076912 5.048389 3.738088 1.084224 19 O 3.897380 2.861015 2.771346 4.521997 2.851298 20 H 3.810712 2.415141 2.819670 5.114537 3.489367 16 17 18 19 20 16 H 0.000000 17 H 1.751727 0.000000 18 H 1.759433 1.760172 0.000000 19 O 3.589712 3.619651 2.390338 0.000000 20 H 4.357066 4.065702 2.968533 0.958108 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.444538 0.043772 0.017824 2 17 0 3.830044 -0.129179 -0.092805 3 6 0 -0.609577 0.065554 0.077605 4 6 0 -1.357753 1.232768 0.054689 5 6 0 -2.754681 1.198846 0.006756 6 6 0 -3.391624 -0.037582 -0.009609 7 6 0 -2.665992 -1.233042 0.018916 8 6 0 -1.282261 -1.160173 0.060805 9 1 0 -0.728918 -2.086452 0.079035 10 6 0 -3.380327 -2.548368 -0.012577 11 1 0 -2.680874 -3.373053 0.037822 12 1 0 -3.961572 -2.666363 -0.922929 13 1 0 -4.077106 -2.642452 0.814408 14 1 0 -0.869670 2.199096 0.057609 15 6 0 -3.536654 2.484730 -0.037491 16 1 0 -3.332552 3.096251 0.839701 17 1 0 -3.261051 3.074371 -0.910429 18 1 0 -4.603970 2.298390 -0.078187 19 8 0 -4.772333 -0.084538 0.005647 20 1 0 -5.106239 -0.545583 -0.765012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7609989 0.2480438 0.2182095 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.5709507144 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.5578608295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.444538 0.043772 0.017824 2 Cl 2 1.9735 1.100 3.830044 -0.129179 -0.092805 3 C 3 1.9255 1.100 -0.609577 0.065554 0.077605 4 C 4 1.9255 1.100 -1.357753 1.232768 0.054689 5 C 5 1.9255 1.100 -2.754681 1.198846 0.006756 6 C 6 1.9255 1.100 -3.391624 -0.037582 -0.009609 7 C 7 1.9255 1.100 -2.665992 -1.233042 0.018916 8 C 8 1.9255 1.100 -1.282261 -1.160173 0.060805 9 H 9 1.4430 1.100 -0.728918 -2.086452 0.079035 10 C 10 1.9255 1.100 -3.380327 -2.548368 -0.012577 11 H 11 1.4430 1.100 -2.680874 -3.373053 0.037822 12 H 12 1.4430 1.100 -3.961572 -2.666363 -0.922929 13 H 13 1.4430 1.100 -4.077106 -2.642452 0.814408 14 H 14 1.4430 1.100 -0.869670 2.199096 0.057609 15 C 15 1.9255 1.100 -3.536654 2.484730 -0.037491 16 H 16 1.4430 1.100 -3.332552 3.096251 0.839701 17 H 17 1.4430 1.100 -3.261051 3.074371 -0.910429 18 H 18 1.4430 1.100 -4.603970 2.298390 -0.078187 19 O 19 1.7500 1.100 -4.772333 -0.084538 0.005647 20 H 20 1.4430 1.100 -5.106239 -0.545583 -0.765012 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21850 LenP2D= 43347. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.17D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.94D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.002572 0.000180 -0.004782 Ang= 0.62 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9103692. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1724. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1291 629. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1724. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-15 for 1726 1702. Error on total polarization charges = 0.02527 SCF Done: E(RwB97XD) = -999.347644868 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21850 LenP2D= 43347. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.005504002 -0.002105311 0.006174379 2 17 -0.003469587 0.000191671 -0.004381423 3 6 -0.000357279 0.003274236 0.000861754 4 6 -0.002302761 0.003699456 -0.000218949 5 6 -0.000345354 -0.002069003 -0.002684990 6 6 -0.000550548 0.002304739 0.000334005 7 6 -0.001150644 -0.002647831 -0.001284746 8 6 -0.001708090 -0.002737864 -0.002172517 9 1 0.001461471 0.001306180 0.002172557 10 6 0.000386576 -0.000364788 -0.000723177 11 1 0.002694771 0.001125979 0.002878484 12 1 -0.003821376 0.000157858 0.001721723 13 1 0.000600082 0.001404384 -0.003555749 14 1 -0.000214333 -0.000479272 -0.000471383 15 6 0.000579491 0.000732161 0.000641756 16 1 0.001442036 -0.000305041 -0.000868885 17 1 -0.000373258 -0.001071321 0.001154759 18 1 -0.000894365 0.000794089 -0.000588624 19 8 0.000553648 -0.004905287 -0.000054419 20 1 0.001965520 0.001694966 0.001065443 ------------------------------------------------------------------- Cartesian Forces: Max 0.006174379 RMS 0.002149817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008991885 RMS 0.001905106 Search for a local minimum. Step number 9 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 DE= -3.35D-04 DEPred=-5.62D-04 R= 5.95D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 3.5676D-01 1.2484D+00 Trust test= 5.95D-01 RLast= 4.16D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00250 0.00707 0.01370 0.01566 Eigenvalues --- 0.01919 0.02014 0.02047 0.02106 0.02169 Eigenvalues --- 0.02181 0.02226 0.04395 0.06851 0.06960 Eigenvalues --- 0.07072 0.07097 0.11347 0.14214 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16047 0.16484 0.18781 0.19771 0.22391 Eigenvalues --- 0.23456 0.24402 0.24896 0.25023 0.25675 Eigenvalues --- 0.26675 0.29111 0.31470 0.37229 0.37230 Eigenvalues --- 0.37250 0.37634 0.41754 0.41902 0.42105 Eigenvalues --- 0.45028 0.46164 0.47012 0.47638 0.51348 Eigenvalues --- 0.51420 0.55455 0.55508 0.73091 RFO step: Lambda=-8.01953628D-04 EMin= 2.26442336D-03 Quartic linear search produced a step of -0.23962. Iteration 1 RMS(Cart)= 0.03375057 RMS(Int)= 0.00253337 Iteration 2 RMS(Cart)= 0.00258118 RMS(Int)= 0.00004464 Iteration 3 RMS(Cart)= 0.00001660 RMS(Int)= 0.00004332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.52462 -0.00518 -0.00989 0.00093 -0.00895 4.51566 R2 3.88358 0.00327 0.00343 -0.00918 -0.00574 3.87783 R3 2.62031 0.00092 0.00140 -0.00229 -0.00089 2.61942 R4 2.64237 -0.00133 -0.00159 0.00432 0.00273 2.64510 R5 2.64214 -0.00281 -0.00104 0.00084 -0.00020 2.64195 R6 2.04582 0.00049 0.00040 -0.00191 -0.00151 2.04431 R7 2.62850 -0.00121 0.00056 -0.00254 -0.00197 2.62653 R8 2.84524 -0.00071 -0.00046 0.00460 0.00414 2.84938 R9 2.64324 0.00010 -0.00106 0.00237 0.00132 2.64456 R10 2.61083 -0.00380 0.00116 -0.00182 -0.00066 2.61017 R11 2.61969 0.00163 0.00113 -0.00109 0.00004 2.61974 R12 2.82913 0.00234 0.00153 -0.00146 0.00007 2.82920 R13 2.03925 0.00291 0.00106 -0.00855 -0.00749 2.03176 R14 2.04569 0.00404 0.00172 -0.00889 -0.00717 2.03852 R15 2.05321 0.00418 0.00115 -0.00713 -0.00598 2.04723 R16 2.05125 0.00380 0.00150 -0.00846 -0.00696 2.04429 R17 2.05718 0.00158 0.00055 -0.00201 -0.00147 2.05572 R18 2.05768 0.00154 0.00048 -0.00190 -0.00142 2.05626 R19 2.04889 0.00130 0.00052 -0.00191 -0.00139 2.04750 R20 1.81056 -0.00015 0.00010 -0.00026 -0.00016 1.81040 A1 2.15048 -0.00466 -0.00996 0.01123 0.00134 2.15182 A2 2.06146 0.00600 0.01124 -0.01488 -0.00360 2.05786 A3 2.06931 -0.00132 -0.00091 0.00284 0.00195 2.07126 A4 2.11676 0.00320 0.00175 -0.00484 -0.00310 2.11365 A5 2.10373 -0.00113 -0.00049 0.00066 0.00018 2.10391 A6 2.06257 -0.00207 -0.00123 0.00414 0.00292 2.06549 A7 2.07087 -0.00202 -0.00139 0.00401 0.00261 2.07348 A8 2.09346 -0.00035 -0.00001 -0.00117 -0.00118 2.09229 A9 2.11882 0.00237 0.00141 -0.00285 -0.00144 2.11738 A10 2.11991 0.00073 0.00018 0.00039 0.00057 2.12048 A11 2.08026 -0.00156 0.00145 -0.00742 -0.00598 2.07429 A12 2.08193 0.00083 -0.00165 0.00727 0.00561 2.08754 A13 2.06407 0.00050 0.00078 -0.00245 -0.00167 2.06239 A14 2.09778 -0.00007 0.00038 -0.00098 -0.00060 2.09718 A15 2.12126 -0.00043 -0.00113 0.00338 0.00225 2.12350 A16 2.12543 -0.00110 -0.00039 0.00004 -0.00038 2.12506 A17 2.10081 0.00036 -0.00003 -0.00053 -0.00056 2.10025 A18 2.05694 0.00074 0.00042 0.00050 0.00093 2.05787 A19 1.93910 -0.00051 -0.00121 0.00124 0.00003 1.93913 A20 1.94797 -0.00019 -0.00016 -0.00198 -0.00215 1.94582 A21 1.94594 -0.00084 -0.00143 0.00126 -0.00017 1.94578 A22 1.87751 0.00028 0.00175 -0.00373 -0.00198 1.87553 A23 1.88942 0.00066 0.00043 0.00085 0.00128 1.89070 A24 1.86035 0.00072 0.00082 0.00230 0.00312 1.86347 A25 1.93767 -0.00079 -0.00117 0.00092 -0.00026 1.93741 A26 1.93326 -0.00078 -0.00037 -0.00129 -0.00166 1.93160 A27 1.94506 0.00034 0.00053 -0.00282 -0.00229 1.94277 A28 1.86956 0.00057 0.00041 0.00162 0.00202 1.87159 A29 1.88741 0.00034 0.00014 0.00137 0.00151 1.88892 A30 1.88824 0.00038 0.00051 0.00042 0.00093 1.88916 A31 1.93452 -0.00216 -0.00101 -0.00049 -0.00150 1.93302 A32 3.20287 -0.00899 -0.00983 -0.02405 -0.03389 3.16899 A33 3.11290 0.00162 0.00703 -0.03999 -0.03296 3.07994 D1 3.06590 0.00076 0.01033 -0.01748 -0.00695 3.05895 D2 -0.05849 0.00051 0.00836 -0.01502 -0.00651 -0.06500 D3 -0.00740 -0.00002 0.00113 -0.00272 -0.00160 -0.00900 D4 -3.13179 -0.00027 -0.00085 -0.00026 -0.00116 -3.13295 D5 -3.07407 -0.00046 -0.00901 0.01311 0.00431 -3.06977 D6 0.06604 -0.00026 -0.00962 0.01840 0.00895 0.07498 D7 0.00274 -0.00012 -0.00065 0.00010 -0.00057 0.00217 D8 -3.14033 0.00008 -0.00125 0.00539 0.00407 -3.13626 D9 0.00682 0.00003 -0.00112 0.00333 0.00224 0.00906 D10 -3.12593 -0.00009 -0.00216 0.00481 0.00264 -3.12328 D11 3.13161 0.00029 0.00082 0.00090 0.00178 3.13339 D12 -0.00114 0.00016 -0.00023 0.00238 0.00219 0.00105 D13 -0.00153 0.00009 0.00062 -0.00134 -0.00073 -0.00226 D14 3.08972 0.00003 0.00002 0.00445 0.00445 3.09417 D15 3.13108 0.00020 0.00168 -0.00283 -0.00114 3.12994 D16 -0.06085 0.00014 0.00109 0.00296 0.00404 -0.05681 D17 -1.04259 0.00013 0.00223 -0.01331 -0.01107 -1.05366 D18 1.03224 -0.00017 0.00174 -0.01153 -0.00978 1.02246 D19 3.13544 0.00001 0.00249 -0.01377 -0.01127 3.12417 D20 2.10810 0.00003 0.00115 -0.01182 -0.01068 2.09742 D21 -2.10026 -0.00028 0.00067 -0.01004 -0.00939 -2.10964 D22 0.00294 -0.00010 0.00142 -0.01228 -0.01087 -0.00793 D23 -0.00293 -0.00021 -0.00015 -0.00119 -0.00136 -0.00429 D24 -3.13165 -0.00029 -0.00250 0.00360 0.00111 -3.13054 D25 -3.09414 -0.00008 0.00035 -0.00658 -0.00625 -3.10039 D26 0.06032 -0.00016 -0.00200 -0.00178 -0.00378 0.05654 D27 2.11626 0.00214 -0.06198 0.23596 0.17398 2.29024 D28 -1.07456 0.00208 -0.06251 0.24143 0.17892 -0.89564 D29 0.00232 0.00022 0.00016 0.00183 0.00203 0.00435 D30 -3.13782 0.00002 0.00076 -0.00333 -0.00251 -3.14033 D31 3.13087 0.00031 0.00255 -0.00306 -0.00051 3.13036 D32 -0.00928 0.00011 0.00314 -0.00823 -0.00504 -0.01432 D33 -3.11938 0.00016 -0.01233 0.04282 0.03048 -3.08890 D34 1.06829 0.00028 -0.01362 0.04805 0.03442 1.10271 D35 -1.01009 0.00007 -0.01359 0.04562 0.03202 -0.97807 D36 0.03552 0.00007 -0.01477 0.04782 0.03307 0.06859 D37 -2.06000 0.00019 -0.01605 0.05305 0.03701 -2.02299 D38 2.14480 -0.00002 -0.01602 0.05062 0.03461 2.17941 Item Value Threshold Converged? Maximum Force 0.008992 0.000450 NO RMS Force 0.001905 0.000300 NO Maximum Displacement 0.192276 0.001800 NO RMS Displacement 0.033680 0.001200 NO Predicted change in Energy=-4.858974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.801201 5.099034 -0.225726 2 17 0 4.379496 4.122716 1.279567 3 6 0 1.394475 5.971601 -1.438451 4 6 0 0.669004 5.270342 -2.388873 5 6 0 -0.347169 5.889123 -3.123086 6 6 0 -0.616178 7.233201 -2.893073 7 6 0 0.103330 7.971228 -1.946471 8 6 0 1.098659 7.323871 -1.230868 9 1 0 1.648011 7.894528 -0.503864 10 6 0 -0.220992 9.414033 -1.712834 11 1 0 0.453894 9.852457 -0.994509 12 1 0 -1.227268 9.537789 -1.331079 13 1 0 -0.161994 9.986736 -2.628696 14 1 0 0.866956 4.222059 -2.568342 15 6 0 -1.134849 5.093926 -4.133417 16 1 0 -0.484473 4.696392 -4.909542 17 1 0 -1.624615 4.246541 -3.657930 18 1 0 -1.895303 5.702899 -4.607562 19 8 0 -1.580918 7.860058 -3.657376 20 1 0 -2.190789 8.346989 -3.101708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.389585 0.000000 3 C 2.052061 4.440309 0.000000 4 C 3.042173 5.342495 1.386136 0.000000 5 C 4.350996 6.696634 2.424483 1.398058 0.000000 6 C 4.831965 7.214069 2.783933 2.399734 1.389898 7 C 4.299880 6.595753 2.433855 2.794726 2.433626 8 C 2.976383 5.226238 1.399726 2.396364 2.780182 9 H 3.036773 4.986802 2.152994 3.376102 3.855219 10 C 5.473971 7.623450 3.812527 4.291770 3.798647 11 H 5.356856 7.308331 4.017813 4.794402 4.569524 12 H 6.095319 8.220358 4.427501 4.788097 4.159162 13 H 6.200357 8.383698 4.467728 4.795044 4.131482 14 H 3.162000 5.210970 2.148447 1.081800 2.135636 15 C 5.546401 7.787917 3.798767 2.515639 1.507829 16 H 5.735496 7.892552 4.147900 2.830848 2.152414 17 H 5.665211 7.774546 4.125145 2.814136 2.148488 18 H 6.451534 8.748049 4.575817 3.418385 2.152921 19 O 6.213086 8.594630 4.164476 3.657577 2.385830 20 H 6.613657 8.955931 4.611184 4.260552 3.072539 6 7 8 9 10 6 C 0.000000 7 C 1.399439 0.000000 8 C 2.389940 1.386304 0.000000 9 H 3.357413 2.114956 1.075161 0.000000 10 C 2.511008 1.497149 2.518442 2.695121 0.000000 11 H 3.407359 2.137322 2.620178 2.345237 1.078739 12 H 2.850330 2.145533 3.212696 3.413477 1.083348 13 H 2.803236 2.144318 3.260985 3.488319 1.081792 14 H 3.372256 3.876354 3.385818 4.284757 5.373278 15 C 2.526652 3.820300 4.287891 5.362960 5.035641 16 H 3.243285 4.455318 4.789843 5.846842 5.704778 17 H 3.243777 4.448391 4.772506 5.828037 5.697063 18 H 2.630106 4.027562 4.795146 5.847961 4.995526 19 O 1.381243 2.403382 3.654528 4.513514 2.836455 20 H 1.939962 2.595911 3.920113 4.657242 2.635840 11 12 13 14 15 11 H 0.000000 12 H 1.743158 0.000000 13 H 1.751547 1.737864 0.000000 14 H 5.860798 5.845817 5.856098 0.000000 15 C 5.917809 5.254480 5.210587 2.686417 0.000000 16 H 6.541637 6.065993 5.770094 2.744553 1.087838 17 H 6.545250 5.793913 6.012355 2.719508 1.088127 18 H 5.982617 5.088024 5.027079 3.739168 1.083491 19 O 3.898842 2.889897 2.755774 4.518087 2.842020 20 H 3.701496 2.341262 2.651136 5.162299 3.572373 16 17 18 19 20 16 H 0.000000 17 H 1.751805 0.000000 18 H 1.759173 1.759560 0.000000 19 O 3.574757 3.613780 2.378029 0.000000 20 H 4.416632 4.176554 3.057142 0.958025 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.443436 0.027506 0.029301 2 17 0 3.824878 -0.084685 -0.132759 3 6 0 -0.607481 0.064832 0.086748 4 6 0 -1.348135 1.236209 0.060685 5 6 0 -2.744691 1.206522 0.003093 6 6 0 -3.388018 -0.025364 -0.016992 7 6 0 -2.669683 -1.225911 0.016358 8 6 0 -1.285842 -1.159341 0.065270 9 1 0 -0.738096 -2.084195 0.089557 10 6 0 -3.392721 -2.536365 -0.020849 11 1 0 -2.704230 -3.362408 0.064653 12 1 0 -3.938118 -2.662468 -0.948364 13 1 0 -4.116433 -2.612443 0.779604 14 1 0 -0.854756 2.198921 0.068178 15 6 0 -3.521996 2.497543 -0.047985 16 1 0 -3.329945 3.103533 0.834787 17 1 0 -3.229761 3.087878 -0.914082 18 1 0 -4.588059 2.313273 -0.107195 19 8 0 -4.768918 -0.056135 -0.016535 20 1 0 -5.095642 -0.642575 -0.700020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7614846 0.2484751 0.2186225 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 757.1086282175 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 757.0955552622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.443436 0.027506 0.029301 2 Cl 2 1.9735 1.100 3.824878 -0.084685 -0.132759 3 C 3 1.9255 1.100 -0.607481 0.064832 0.086748 4 C 4 1.9255 1.100 -1.348135 1.236209 0.060685 5 C 5 1.9255 1.100 -2.744691 1.206522 0.003093 6 C 6 1.9255 1.100 -3.388018 -0.025364 -0.016992 7 C 7 1.9255 1.100 -2.669683 -1.225911 0.016358 8 C 8 1.9255 1.100 -1.285842 -1.159341 0.065270 9 H 9 1.4430 1.100 -0.738096 -2.084195 0.089557 10 C 10 1.9255 1.100 -3.392721 -2.536365 -0.020849 11 H 11 1.4430 1.100 -2.704230 -3.362408 0.064653 12 H 12 1.4430 1.100 -3.938118 -2.662468 -0.948364 13 H 13 1.4430 1.100 -4.116433 -2.612443 0.779604 14 H 14 1.4430 1.100 -0.854756 2.198921 0.068178 15 C 15 1.9255 1.100 -3.521996 2.497543 -0.047985 16 H 16 1.4430 1.100 -3.329945 3.103533 0.834787 17 H 17 1.4430 1.100 -3.229761 3.087878 -0.914082 18 H 18 1.4430 1.100 -4.588059 2.313273 -0.107195 19 O 19 1.7500 1.100 -4.768918 -0.056135 -0.016535 20 H 20 1.4430 1.100 -5.095642 -0.642575 -0.700020 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21855 LenP2D= 43357. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.15D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.82D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000207 0.000079 0.000761 Ang= -0.09 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9135075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1743. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1736 1651. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1743. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1352 1126. Error on total polarization charges = 0.02524 SCF Done: E(RwB97XD) = -999.348377362 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21855 LenP2D= 43357. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.003960978 -0.004684504 0.006199037 2 17 -0.001621746 0.001620892 -0.003935674 3 6 0.000118894 0.005124367 0.001363274 4 6 -0.002562176 0.005108332 0.000099392 5 6 -0.000892715 -0.003843128 -0.003977408 6 6 -0.001476475 0.003906331 -0.000177078 7 6 -0.001081018 -0.003387237 -0.001327831 8 6 -0.003348219 -0.004822634 -0.004936356 9 1 0.002719638 0.002788151 0.004092098 10 6 0.000886715 -0.003147994 -0.001083755 11 1 0.004328675 0.002260506 0.004433379 12 1 -0.006091197 0.000564810 0.002760639 13 1 0.000711761 0.002899630 -0.005661101 14 1 -0.000335505 -0.000960973 -0.000643273 15 6 0.001291258 0.001798311 0.001789403 16 1 0.001645354 -0.000462630 -0.001273592 17 1 -0.000536111 -0.001479385 0.001225563 18 1 -0.001300411 0.000822596 -0.000935742 19 8 0.001213029 -0.005947044 0.001329556 20 1 0.002369271 0.001841602 0.000659472 ------------------------------------------------------------------- Cartesian Forces: Max 0.006199037 RMS 0.002950611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006685125 RMS 0.002063201 Search for a local minimum. Step number 10 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -7.32D-04 DEPred=-4.86D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 6.0000D-01 8.0972D-01 Trust test= 1.51D+00 RLast= 2.70D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00091 0.00240 0.00685 0.01369 0.01559 Eigenvalues --- 0.01884 0.01954 0.02039 0.02101 0.02164 Eigenvalues --- 0.02177 0.02223 0.06298 0.06883 0.06976 Eigenvalues --- 0.07084 0.07103 0.12195 0.15509 0.15995 Eigenvalues --- 0.15997 0.16000 0.16001 0.16002 0.16009 Eigenvalues --- 0.16117 0.16920 0.17465 0.19106 0.22776 Eigenvalues --- 0.24034 0.24277 0.24674 0.25040 0.25647 Eigenvalues --- 0.26752 0.28706 0.31507 0.37226 0.37230 Eigenvalues --- 0.37273 0.37602 0.41197 0.42008 0.43393 Eigenvalues --- 0.44858 0.46183 0.46853 0.47753 0.51347 Eigenvalues --- 0.51418 0.55474 0.55555 0.58500 RFO step: Lambda=-2.34852719D-03 EMin= 9.05988142D-04 Quartic linear search produced a step of 0.86066. Iteration 1 RMS(Cart)= 0.04950468 RMS(Int)= 0.03048578 Iteration 2 RMS(Cart)= 0.03389575 RMS(Int)= 0.00344823 Iteration 3 RMS(Cart)= 0.00344868 RMS(Int)= 0.00004412 Iteration 4 RMS(Cart)= 0.00002596 RMS(Int)= 0.00003998 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51566 -0.00421 -0.00771 -0.04402 -0.05172 4.46394 R2 3.87783 0.00428 -0.00494 0.01586 0.01092 3.88875 R3 2.61942 0.00152 -0.00077 0.00164 0.00090 2.62031 R4 2.64510 -0.00238 0.00235 -0.00118 0.00118 2.64628 R5 2.64195 -0.00232 -0.00017 -0.00357 -0.00373 2.63821 R6 2.04431 0.00092 -0.00130 0.00049 -0.00081 2.04350 R7 2.62653 -0.00053 -0.00170 -0.00146 -0.00317 2.62335 R8 2.84938 -0.00147 0.00357 -0.00019 0.00338 2.85276 R9 2.64456 -0.00032 0.00113 0.00080 0.00191 2.64647 R10 2.61017 -0.00547 -0.00057 -0.01092 -0.01148 2.59869 R11 2.61974 0.00084 0.00004 0.00141 0.00144 2.62118 R12 2.82920 0.00258 0.00006 0.00578 0.00584 2.83504 R13 2.03176 0.00563 -0.00645 0.00435 -0.00210 2.02966 R14 2.03852 0.00659 -0.00617 0.00591 -0.00026 2.03826 R15 2.04723 0.00669 -0.00515 0.00753 0.00239 2.04962 R16 2.04429 0.00636 -0.00599 0.00612 0.00013 2.04442 R17 2.05572 0.00206 -0.00126 0.00265 0.00139 2.05710 R18 2.05626 0.00192 -0.00122 0.00237 0.00115 2.05741 R19 2.04750 0.00180 -0.00119 0.00226 0.00107 2.04857 R20 1.81040 -0.00019 -0.00014 -0.00019 -0.00033 1.81008 A1 2.15182 -0.00276 0.00115 -0.00641 -0.00541 2.14641 A2 2.05786 0.00477 -0.00310 0.01393 0.01069 2.06855 A3 2.07126 -0.00194 0.00168 -0.00550 -0.00388 2.06738 A4 2.11365 0.00356 -0.00267 0.00884 0.00619 2.11985 A5 2.10391 -0.00103 0.00015 -0.00193 -0.00181 2.10209 A6 2.06549 -0.00253 0.00251 -0.00674 -0.00427 2.06123 A7 2.07348 -0.00259 0.00225 -0.00550 -0.00325 2.07023 A8 2.09229 0.00032 -0.00101 0.00052 -0.00051 2.09178 A9 2.11738 0.00227 -0.00124 0.00504 0.00379 2.12117 A10 2.12048 0.00061 0.00049 0.00101 0.00148 2.12196 A11 2.07429 -0.00143 -0.00514 -0.01042 -0.01557 2.05871 A12 2.08754 0.00081 0.00483 0.00955 0.01438 2.10192 A13 2.06239 0.00071 -0.00144 0.00158 0.00015 2.06254 A14 2.09718 0.00049 -0.00052 0.00041 -0.00011 2.09707 A15 2.12350 -0.00120 0.00193 -0.00194 -0.00001 2.12349 A16 2.12506 -0.00035 -0.00032 -0.00042 -0.00073 2.12433 A17 2.10025 0.00001 -0.00048 -0.00044 -0.00097 2.09928 A18 2.05787 0.00033 0.00080 0.00084 0.00159 2.05945 A19 1.93913 -0.00063 0.00002 -0.00355 -0.00354 1.93559 A20 1.94582 0.00009 -0.00185 -0.00019 -0.00205 1.94377 A21 1.94578 -0.00066 -0.00014 -0.00148 -0.00162 1.94416 A22 1.87553 0.00018 -0.00171 -0.00269 -0.00442 1.87111 A23 1.89070 0.00048 0.00111 0.00102 0.00212 1.89282 A24 1.86347 0.00063 0.00268 0.00727 0.00996 1.87343 A25 1.93741 -0.00079 -0.00022 -0.00355 -0.00378 1.93364 A26 1.93160 -0.00060 -0.00143 -0.00325 -0.00469 1.92691 A27 1.94277 0.00064 -0.00197 0.00242 0.00044 1.94322 A28 1.87159 0.00046 0.00174 0.00221 0.00394 1.87553 A29 1.88892 0.00012 0.00130 0.00072 0.00203 1.89095 A30 1.88916 0.00020 0.00080 0.00165 0.00244 1.89161 A31 1.93302 -0.00216 -0.00129 -0.00712 -0.00841 1.92461 A32 3.16899 -0.00203 -0.02916 -0.02997 -0.05913 3.10985 A33 3.07994 0.00489 -0.02836 0.04937 0.02100 3.10094 D1 3.05895 0.00143 -0.00598 0.03679 0.03070 3.08965 D2 -0.06500 0.00096 -0.00560 0.02494 0.01923 -0.04577 D3 -0.00900 0.00009 -0.00138 0.00327 0.00192 -0.00709 D4 -3.13295 -0.00038 -0.00100 -0.00858 -0.00955 3.14068 D5 -3.06977 -0.00114 0.00371 -0.03526 -0.03166 -3.10143 D6 0.07498 -0.00082 0.00770 -0.02539 -0.01781 0.05718 D7 0.00217 -0.00017 -0.00049 -0.00438 -0.00484 -0.00267 D8 -3.13626 0.00015 0.00350 0.00549 0.00902 -3.12724 D9 0.00906 -0.00006 0.00193 -0.00196 -0.00007 0.00899 D10 -3.12328 -0.00033 0.00228 -0.00843 -0.00617 -3.12945 D11 3.13339 0.00041 0.00154 0.00968 0.01116 -3.13864 D12 0.00105 0.00014 0.00188 0.00321 0.00506 0.00611 D13 -0.00226 0.00010 -0.00063 0.00164 0.00102 -0.00124 D14 3.09417 -0.00009 0.00383 0.00568 0.00944 3.10362 D15 3.12994 0.00036 -0.00098 0.00818 0.00720 3.13714 D16 -0.05681 0.00017 0.00348 0.01221 0.01562 -0.04119 D17 -1.05366 0.00017 -0.00953 -0.01025 -0.01978 -1.07344 D18 1.02246 -0.00015 -0.00842 -0.01188 -0.02030 1.00216 D19 3.12417 0.00013 -0.00970 -0.01039 -0.02008 3.10410 D20 2.09742 -0.00007 -0.00919 -0.01682 -0.02602 2.07140 D21 -2.10964 -0.00039 -0.00808 -0.01846 -0.02654 -2.13618 D22 -0.00793 -0.00011 -0.00936 -0.01696 -0.02632 -0.03425 D23 -0.00429 -0.00015 -0.00117 -0.00259 -0.00375 -0.00804 D24 -3.13054 -0.00035 0.00096 -0.00681 -0.00585 -3.13639 D25 -3.10039 0.00010 -0.00538 -0.00616 -0.01161 -3.11200 D26 0.05654 -0.00010 -0.00325 -0.01037 -0.01371 0.04284 D27 2.29024 0.00250 0.14973 0.24748 0.39722 2.68746 D28 -0.89564 0.00231 0.15399 0.25123 0.40521 -0.49043 D29 0.00435 0.00018 0.00174 0.00397 0.00568 0.01003 D30 -3.14033 -0.00013 -0.00216 -0.00566 -0.00787 3.13498 D31 3.13036 0.00040 -0.00044 0.00828 0.00781 3.13817 D32 -0.01432 0.00009 -0.00434 -0.00136 -0.00574 -0.02006 D33 -3.08890 0.00022 0.02623 0.02159 0.04783 -3.04107 D34 1.10271 0.00036 0.02963 0.02752 0.05714 1.15985 D35 -0.97807 -0.00005 0.02756 0.01943 0.04699 -0.93108 D36 0.06859 -0.00001 0.02846 0.01719 0.04566 0.11424 D37 -2.02299 0.00013 0.03186 0.02312 0.05497 -1.96802 D38 2.17941 -0.00028 0.02979 0.01503 0.04481 2.22423 Item Value Threshold Converged? Maximum Force 0.006685 0.000450 NO RMS Force 0.002063 0.000300 NO Maximum Displacement 0.393036 0.001800 NO RMS Displacement 0.075119 0.001200 NO Predicted change in Energy=-1.920080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.814398 5.113685 -0.216066 2 17 0 4.408344 4.040214 1.157633 3 6 0 1.374247 5.979395 -1.404007 4 6 0 0.657958 5.272776 -2.358108 5 6 0 -0.354955 5.877678 -3.104532 6 6 0 -0.632966 7.219653 -2.883260 7 6 0 0.074881 7.968594 -1.934941 8 6 0 1.066645 7.330885 -1.204401 9 1 0 1.611930 7.909482 -0.482270 10 6 0 -0.256725 9.415430 -1.717184 11 1 0 0.440269 9.870991 -1.031585 12 1 0 -1.247941 9.534248 -1.293209 13 1 0 -0.234868 9.969425 -2.646179 14 1 0 0.869407 4.227858 -2.539215 15 6 0 -1.122449 5.069872 -4.123031 16 1 0 -0.457894 4.695936 -4.899903 17 1 0 -1.589521 4.207723 -3.649868 18 1 0 -1.897920 5.663223 -4.593938 19 8 0 -1.601884 7.813483 -3.657627 20 1 0 -1.990475 8.554975 -3.192153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.362214 0.000000 3 C 2.057837 4.419070 0.000000 4 C 3.043663 5.286307 1.386610 0.000000 5 C 4.355653 6.650665 2.427399 1.396082 0.000000 6 C 4.840799 7.200865 2.784839 2.394285 1.388218 7 C 4.313929 6.616274 2.434574 2.790427 2.434057 8 C 2.991224 5.251160 1.400352 2.394551 2.782670 9 H 3.055040 5.047816 2.152052 3.373581 3.856568 10 C 5.494557 7.675962 3.816344 4.290572 3.801325 11 H 5.378989 7.384867 4.019395 4.790682 4.569031 12 H 6.099525 8.257397 4.418724 4.788173 4.177179 13 H 6.227494 8.437058 4.478010 4.789429 4.119090 14 H 3.156691 5.121130 2.147427 1.081372 2.130857 15 C 5.546626 7.715911 3.801817 2.515149 1.509616 16 H 5.728938 7.797691 4.150336 2.835241 2.151852 17 H 5.657408 7.688596 4.119057 2.802525 2.147160 18 H 6.455517 8.688136 4.580688 3.418172 2.155242 19 O 6.215851 8.575963 4.159331 3.640169 2.368141 20 H 6.617127 8.958158 4.599176 4.299146 3.138554 6 7 8 9 10 6 C 0.000000 7 C 1.400453 0.000000 8 C 2.391572 1.387068 0.000000 9 H 3.358597 2.115719 1.074050 0.000000 10 C 2.514503 1.500238 2.521821 2.699030 0.000000 11 H 3.407363 2.137446 2.621899 2.349906 1.078602 12 H 2.874683 2.147778 3.196874 3.387676 1.084612 13 H 2.788536 2.145957 3.276363 3.512340 1.081859 14 H 3.365461 3.871631 3.383697 4.282139 5.371667 15 C 2.529464 3.824124 4.292169 5.366130 5.041969 16 H 3.235220 4.448048 4.787891 5.841791 5.695944 17 H 3.251832 4.455935 4.773852 5.829750 5.712427 18 H 2.636097 4.034470 4.801948 5.854105 5.004827 19 O 1.375166 2.408994 3.656811 4.518928 2.853245 20 H 1.929075 2.487995 3.846496 4.553839 2.433476 11 12 13 14 15 11 H 0.000000 12 H 1.741234 0.000000 13 H 1.752830 1.745344 0.000000 14 H 5.856796 5.847518 5.847774 0.000000 15 C 5.920294 5.287182 5.193700 2.680476 0.000000 16 H 6.523172 6.086187 5.739224 2.748394 1.088573 17 H 6.561102 5.834586 6.003306 2.698200 1.088733 18 H 5.988556 5.128560 5.010278 3.733666 1.084055 19 O 3.911500 2.945638 2.745878 4.496091 2.823803 20 H 3.508343 2.261929 2.319679 5.227733 3.710249 16 17 18 19 20 16 H 0.000000 17 H 1.755426 0.000000 18 H 1.761515 1.762061 0.000000 19 O 3.545569 3.605790 2.363881 0.000000 20 H 4.489698 4.389632 3.214933 0.957851 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.449120 -0.006397 0.019441 2 17 0 3.808965 0.008321 -0.085310 3 6 0 -0.607810 0.045146 0.052245 4 6 0 -1.333552 1.226587 0.038746 5 6 0 -2.729093 1.223996 -0.000045 6 6 0 -3.391550 0.004121 -0.014378 7 6 0 -2.693547 -1.209789 0.007611 8 6 0 -1.307379 -1.167818 0.034688 9 1 0 -0.775063 -2.100390 0.057773 10 6 0 -3.441842 -2.509879 -0.015548 11 1 0 -2.768565 -3.343615 0.106779 12 1 0 -3.959558 -2.651171 -0.958091 13 1 0 -4.184746 -2.551625 0.769799 14 1 0 -0.826177 2.181441 0.052477 15 6 0 -3.482377 2.531908 -0.029499 16 1 0 -3.279471 3.114917 0.867117 17 1 0 -3.171940 3.129547 -0.884951 18 1 0 -4.552140 2.369573 -0.096060 19 8 0 -4.766632 0.017147 -0.006516 20 1 0 -5.108401 -0.781208 -0.410624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7654290 0.2485266 0.2185499 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 758.0611092393 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 758.0480909172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.449120 -0.006397 0.019441 2 Cl 2 1.9735 1.100 3.808965 0.008321 -0.085310 3 C 3 1.9255 1.100 -0.607810 0.045146 0.052245 4 C 4 1.9255 1.100 -1.333552 1.226587 0.038746 5 C 5 1.9255 1.100 -2.729093 1.223996 -0.000045 6 C 6 1.9255 1.100 -3.391550 0.004121 -0.014378 7 C 7 1.9255 1.100 -2.693547 -1.209789 0.007611 8 C 8 1.9255 1.100 -1.307379 -1.167818 0.034688 9 H 9 1.4430 1.100 -0.775063 -2.100390 0.057773 10 C 10 1.9255 1.100 -3.441842 -2.509879 -0.015548 11 H 11 1.4430 1.100 -2.768565 -3.343615 0.106779 12 H 12 1.4430 1.100 -3.959558 -2.651171 -0.958091 13 H 13 1.4430 1.100 -4.184746 -2.551625 0.769799 14 H 14 1.4430 1.100 -0.826177 2.181441 0.052477 15 C 15 1.9255 1.100 -3.482377 2.531908 -0.029499 16 H 16 1.4430 1.100 -3.279471 3.114917 0.867117 17 H 17 1.4430 1.100 -3.171940 3.129547 -0.884951 18 H 18 1.4430 1.100 -4.552140 2.369573 -0.096060 19 O 19 1.7500 1.100 -4.766632 0.017147 -0.006516 20 H 20 1.4430 1.100 -5.108401 -0.781208 -0.410624 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21859 LenP2D= 43361. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.12D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.47D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001102 0.000011 0.002433 Ang= -0.31 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9208512. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1738. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 873 300. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 1738. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1356 1129. Error on total polarization charges = 0.02503 SCF Done: E(RwB97XD) = -999.350492931 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21859 LenP2D= 43361. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.001460360 -0.001802018 -0.001593245 2 17 0.002411564 -0.001125632 0.002199794 3 6 0.001084768 0.006119992 0.002939884 4 6 -0.001705123 0.004139125 0.000165420 5 6 -0.000221902 -0.005380614 -0.003570797 6 6 -0.001770024 0.005208312 -0.001578639 7 6 -0.001166316 -0.003041294 -0.000733871 8 6 -0.003576036 -0.005896571 -0.006759011 9 1 0.002765374 0.003368839 0.004724777 10 6 0.000522822 -0.005652868 -0.000540830 11 1 0.004387592 0.002799322 0.003754374 12 1 -0.005701755 0.000799003 0.002510510 13 1 0.000990676 0.003917842 -0.005441369 14 1 -0.000332573 -0.001504177 -0.000410496 15 6 0.001662848 0.002524357 0.002729103 16 1 0.001003640 -0.000370368 -0.001109393 17 1 -0.000472632 -0.001198562 0.000508148 18 1 -0.001157814 0.000258191 -0.000952289 19 8 0.001006081 -0.004204030 0.003775904 20 1 0.001729169 0.001041149 -0.000617975 ------------------------------------------------------------------- Cartesian Forces: Max 0.006759011 RMS 0.002971031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006665871 RMS 0.001822278 Search for a local minimum. Step number 11 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.12D-03 DEPred=-1.92D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-01 DXNew= 1.0091D+00 1.7800D+00 Trust test= 1.10D+00 RLast= 5.93D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00242 0.00639 0.01372 0.01558 Eigenvalues --- 0.01851 0.01949 0.02052 0.02100 0.02151 Eigenvalues --- 0.02183 0.02221 0.06628 0.06875 0.07016 Eigenvalues --- 0.07139 0.07213 0.10805 0.13552 0.15992 Eigenvalues --- 0.15996 0.16000 0.16000 0.16006 0.16044 Eigenvalues --- 0.16076 0.16566 0.17745 0.18977 0.23354 Eigenvalues --- 0.23932 0.24568 0.24734 0.25117 0.25663 Eigenvalues --- 0.26464 0.28743 0.31516 0.37220 0.37231 Eigenvalues --- 0.37302 0.37540 0.40038 0.42013 0.42943 Eigenvalues --- 0.44783 0.46188 0.46709 0.47879 0.51035 Eigenvalues --- 0.51417 0.51596 0.55521 0.55642 RFO step: Lambda=-1.54640562D-03 EMin= 1.14212868D-03 Quartic linear search produced a step of 0.66995. Iteration 1 RMS(Cart)= 0.04497876 RMS(Int)= 0.03708238 Iteration 2 RMS(Cart)= 0.03344095 RMS(Int)= 0.00806188 Iteration 3 RMS(Cart)= 0.00888508 RMS(Int)= 0.00026559 Iteration 4 RMS(Cart)= 0.00024958 RMS(Int)= 0.00009715 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00009715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.46394 0.00341 -0.03465 0.01030 -0.02435 4.43959 R2 3.88875 0.00224 0.00731 0.00770 0.01501 3.90376 R3 2.62031 0.00142 0.00060 0.00217 0.00276 2.62308 R4 2.64628 -0.00305 0.00079 -0.00489 -0.00411 2.64217 R5 2.63821 -0.00138 -0.00250 -0.00255 -0.00505 2.63316 R6 2.04350 0.00146 -0.00054 0.00412 0.00357 2.04707 R7 2.62335 0.00153 -0.00213 0.00482 0.00271 2.62607 R8 2.85276 -0.00196 0.00226 -0.00535 -0.00308 2.84968 R9 2.64647 -0.00083 0.00128 -0.00063 0.00066 2.64714 R10 2.59869 -0.00509 -0.00769 -0.01394 -0.02163 2.57706 R11 2.62118 0.00002 0.00097 -0.00033 0.00064 2.62181 R12 2.83504 0.00179 0.00391 0.00445 0.00836 2.84340 R13 2.02966 0.00639 -0.00141 0.01408 0.01268 2.04234 R14 2.03826 0.00642 -0.00017 0.01316 0.01298 2.05125 R15 2.04962 0.00629 0.00160 0.01398 0.01558 2.06519 R16 2.04442 0.00667 0.00009 0.01475 0.01484 2.05925 R17 2.05710 0.00150 0.00093 0.00290 0.00383 2.06094 R18 2.05741 0.00138 0.00077 0.00253 0.00330 2.06071 R19 2.04857 0.00141 0.00071 0.00267 0.00338 2.05195 R20 1.81008 -0.00015 -0.00022 -0.00034 -0.00056 1.80951 A1 2.14641 -0.00257 -0.00362 -0.01112 -0.01484 2.13157 A2 2.06855 0.00413 0.00716 0.01743 0.02450 2.09305 A3 2.06738 -0.00156 -0.00260 -0.00712 -0.00976 2.05762 A4 2.11985 0.00242 0.00415 0.00881 0.01299 2.13284 A5 2.10209 -0.00061 -0.00122 -0.00189 -0.00316 2.09893 A6 2.06123 -0.00181 -0.00286 -0.00701 -0.00992 2.05131 A7 2.07023 -0.00196 -0.00217 -0.00494 -0.00705 2.06319 A8 2.09178 0.00070 -0.00034 0.00207 0.00168 2.09346 A9 2.12117 0.00127 0.00254 0.00283 0.00532 2.12649 A10 2.12196 -0.00021 0.00099 -0.00227 -0.00143 2.12053 A11 2.05871 -0.00033 -0.01043 -0.00437 -0.01509 2.04363 A12 2.10192 0.00054 0.00963 0.00776 0.01710 2.11902 A13 2.06254 0.00071 0.00010 0.00240 0.00257 2.06511 A14 2.09707 0.00102 -0.00007 0.00369 0.00358 2.10065 A15 2.12349 -0.00173 -0.00001 -0.00614 -0.00619 2.11730 A16 2.12433 0.00060 -0.00049 0.00312 0.00263 2.12697 A17 2.09928 -0.00021 -0.00065 0.00029 -0.00043 2.09885 A18 2.05945 -0.00038 0.00106 -0.00309 -0.00209 2.05736 A19 1.93559 -0.00037 -0.00237 -0.00312 -0.00550 1.93009 A20 1.94377 0.00030 -0.00137 0.00433 0.00291 1.94669 A21 1.94416 0.00050 -0.00109 0.00698 0.00586 1.95001 A22 1.87111 0.00006 -0.00296 -0.00169 -0.00467 1.86644 A23 1.89282 -0.00063 0.00142 -0.01221 -0.01079 1.88202 A24 1.87343 0.00012 0.00667 0.00521 0.01180 1.88523 A25 1.93364 -0.00034 -0.00253 -0.00096 -0.00350 1.93014 A26 1.92691 -0.00004 -0.00314 0.00122 -0.00193 1.92498 A27 1.94322 0.00095 0.00030 0.00684 0.00714 1.95036 A28 1.87553 0.00000 0.00264 -0.00153 0.00110 1.87662 A29 1.89095 -0.00031 0.00136 -0.00340 -0.00204 1.88891 A30 1.89161 -0.00030 0.00164 -0.00257 -0.00094 1.89067 A31 1.92461 -0.00074 -0.00563 0.00203 -0.00361 1.92100 A32 3.10985 0.00197 -0.03962 -0.00312 -0.04273 3.06712 A33 3.10094 0.00052 0.01407 -0.03551 -0.02144 3.07950 D1 3.08965 -0.00004 0.02057 -0.02610 -0.00555 3.08409 D2 -0.04577 0.00011 0.01288 -0.00864 0.00418 -0.04160 D3 -0.00709 -0.00004 0.00128 -0.00495 -0.00363 -0.01072 D4 3.14068 0.00010 -0.00640 0.01251 0.00610 -3.13641 D5 -3.10143 0.00020 -0.02121 0.02658 0.00536 -3.09607 D6 0.05718 -0.00011 -0.01193 0.00453 -0.00748 0.04970 D7 -0.00267 0.00004 -0.00324 0.00568 0.00248 -0.00019 D8 -3.12724 -0.00027 0.00604 -0.01637 -0.01036 -3.13760 D9 0.00899 -0.00004 -0.00005 0.00030 0.00017 0.00915 D10 -3.12945 0.00002 -0.00413 0.01196 0.00768 -3.12177 D11 -3.13864 -0.00018 0.00748 -0.01676 -0.00929 3.13526 D12 0.00611 -0.00012 0.00339 -0.00510 -0.00177 0.00434 D13 -0.00124 0.00012 0.00069 0.00388 0.00462 0.00338 D14 3.10362 0.00045 0.00633 0.03912 0.04506 -3.13451 D15 3.13714 0.00006 0.00483 -0.00799 -0.00306 3.13408 D16 -0.04119 0.00038 0.01047 0.02726 0.03738 -0.00380 D17 -1.07344 -0.00006 -0.01325 -0.03846 -0.05170 -1.12514 D18 1.00216 -0.00030 -0.01360 -0.04019 -0.05378 0.94838 D19 3.10410 -0.00008 -0.01345 -0.03810 -0.05153 3.05256 D20 2.07140 0.00000 -0.01743 -0.02643 -0.04388 2.02752 D21 -2.13618 -0.00023 -0.01778 -0.02817 -0.04595 -2.18214 D22 -0.03425 -0.00002 -0.01763 -0.02607 -0.04371 -0.07796 D23 -0.00804 -0.00011 -0.00251 -0.00313 -0.00562 -0.01366 D24 -3.13639 -0.00010 -0.00392 0.00158 -0.00227 -3.13866 D25 -3.11200 -0.00042 -0.00778 -0.03898 -0.04712 3.12407 D26 0.04284 -0.00041 -0.00918 -0.03427 -0.04377 -0.00093 D27 2.68746 0.00156 0.26612 0.16039 0.42649 3.11395 D28 -0.49043 0.00187 0.27147 0.19499 0.46649 -0.02394 D29 0.01003 0.00003 0.00381 -0.00172 0.00199 0.01203 D30 3.13498 0.00034 -0.00528 0.01987 0.01455 -3.13365 D31 3.13817 0.00005 0.00523 -0.00643 -0.00131 3.13686 D32 -0.02006 0.00035 -0.00385 0.01517 0.01125 -0.00882 D33 -3.04107 0.00012 0.03204 -0.02137 0.01066 -3.03041 D34 1.15985 0.00009 0.03828 -0.02003 0.01826 1.17811 D35 -0.93108 -0.00060 0.03148 -0.03428 -0.00284 -0.93392 D36 0.11424 0.00010 0.03059 -0.01656 0.01404 0.12829 D37 -1.96802 0.00008 0.03683 -0.01522 0.02164 -1.94638 D38 2.22423 -0.00061 0.03002 -0.02947 0.00054 2.22477 Item Value Threshold Converged? Maximum Force 0.006666 0.000450 NO RMS Force 0.001822 0.000300 NO Maximum Displacement 0.365993 0.001800 NO RMS Displacement 0.072260 0.001200 NO Predicted change in Energy=-1.430709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.834530 5.115949 -0.225327 2 17 0 4.376129 3.933481 1.095502 3 6 0 1.384691 6.004621 -1.398219 4 6 0 0.668551 5.294032 -2.351607 5 6 0 -0.355605 5.875163 -3.096579 6 6 0 -0.651256 7.214636 -2.873998 7 6 0 0.055620 7.973459 -1.932315 8 6 0 1.059101 7.350480 -1.204433 9 1 0 1.594796 7.940699 -0.474561 10 6 0 -0.288540 9.421159 -1.709311 11 1 0 0.424075 9.883115 -1.033273 12 1 0 -1.276513 9.533409 -1.255838 13 1 0 -0.279203 9.986178 -2.641049 14 1 0 0.885715 4.247815 -2.529726 15 6 0 -1.117842 5.048597 -4.101466 16 1 0 -0.459524 4.721009 -4.906895 17 1 0 -1.524430 4.155445 -3.625953 18 1 0 -1.939881 5.606087 -4.540230 19 8 0 -1.663135 7.757810 -3.609387 20 1 0 -1.796800 8.672380 -3.359178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.349329 0.000000 3 C 2.065779 4.411004 0.000000 4 C 3.040435 5.242118 1.388072 0.000000 5 C 4.358607 6.613091 2.435122 1.393410 0.000000 6 C 4.854961 7.197048 2.790545 2.388200 1.389654 7 C 4.336071 6.644990 2.434751 2.780434 2.434638 8 C 3.017271 5.288502 1.398177 2.386947 2.785350 9 H 3.094878 5.124325 2.155386 3.374326 3.865939 10 C 5.521830 7.729212 3.816964 4.285060 3.808293 11 H 5.402679 7.453090 4.012317 4.780947 4.574802 12 H 6.121812 8.297008 4.422061 4.791273 4.197519 13 H 6.264996 8.501121 4.490654 4.795648 4.136881 14 H 3.140349 5.042229 2.148407 1.083263 2.123785 15 C 5.536265 7.644323 3.805811 2.512657 1.507984 16 H 5.737930 7.748065 4.166485 2.851386 2.149445 17 H 5.611359 7.560291 4.104295 2.780198 2.145651 18 H 6.453961 8.628503 4.591715 3.419263 2.160199 19 O 6.217739 8.557696 4.153574 3.617867 2.348822 20 H 6.627098 8.966960 4.591752 4.301904 3.157597 6 7 8 9 10 6 C 0.000000 7 C 1.400804 0.000000 8 C 2.393998 1.387404 0.000000 9 H 3.365890 2.120184 1.080759 0.000000 10 C 2.521270 1.504663 2.521656 2.695055 0.000000 11 H 3.415463 2.142621 2.616638 2.335750 1.085473 12 H 2.895876 2.160011 3.197329 3.375134 1.092854 13 H 2.806089 2.159965 3.286613 3.519876 1.089711 14 H 3.358992 3.863468 3.378313 4.285311 5.368002 15 C 2.533003 3.825840 4.293082 5.373742 5.052667 16 H 3.222980 4.437558 4.788378 5.850830 5.687282 17 H 3.269024 4.465669 4.769344 5.830008 5.738352 18 H 2.650342 4.048172 4.812935 5.871458 5.029493 19 O 1.363721 2.411056 3.655173 4.524897 2.875157 20 H 1.916426 2.440469 3.813989 4.512127 2.357451 11 12 13 14 15 11 H 0.000000 12 H 1.750380 0.000000 13 H 1.757887 1.765910 0.000000 14 H 5.848854 5.851113 5.856470 0.000000 15 C 5.929915 5.313786 5.216881 2.669431 0.000000 16 H 6.514064 6.095644 5.734856 2.772096 1.090601 17 H 6.582163 5.882296 6.043019 2.649348 1.090480 18 H 6.014982 5.162475 5.054695 3.724382 1.085844 19 O 3.938240 2.973453 2.796171 4.470164 2.807013 20 H 3.436277 2.331547 2.131871 5.240291 3.760822 16 17 18 19 20 16 H 0.000000 17 H 1.759176 0.000000 18 H 1.763310 1.764331 0.000000 19 O 3.514877 3.605072 2.360714 0.000000 20 H 4.449389 4.532996 3.288998 0.957554 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.454608 -0.033884 0.027911 2 17 0 3.796446 0.085018 -0.117022 3 6 0 -0.610358 0.013301 0.061584 4 6 0 -1.321802 1.205150 0.052226 5 6 0 -2.714081 1.238536 0.007124 6 6 0 -3.399713 0.030062 -0.018143 7 6 0 -2.722743 -1.196085 0.004802 8 6 0 -1.335792 -1.181709 0.037210 9 1 0 -0.820661 -2.131751 0.047176 10 6 0 -3.490823 -2.489544 -0.027270 11 1 0 -2.822376 -3.333848 0.109043 12 1 0 -3.994162 -2.633562 -0.986561 13 1 0 -4.244776 -2.530587 0.758440 14 1 0 -0.798366 2.153463 0.065489 15 6 0 -3.434605 2.562810 -0.026909 16 1 0 -3.261168 3.117616 0.895869 17 1 0 -3.065108 3.173331 -0.851459 18 1 0 -4.505835 2.434932 -0.150078 19 8 0 -4.761125 0.089403 -0.070781 20 1 0 -5.127267 -0.794563 -0.108914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7548178 0.2483313 0.2182939 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 758.1986946980 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 758.1857212329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.454608 -0.033884 0.027911 2 Cl 2 1.9735 1.100 3.796446 0.085018 -0.117022 3 C 3 1.9255 1.100 -0.610358 0.013301 0.061584 4 C 4 1.9255 1.100 -1.321802 1.205150 0.052226 5 C 5 1.9255 1.100 -2.714081 1.238536 0.007124 6 C 6 1.9255 1.100 -3.399713 0.030062 -0.018143 7 C 7 1.9255 1.100 -2.722743 -1.196085 0.004802 8 C 8 1.9255 1.100 -1.335792 -1.181709 0.037210 9 H 9 1.4430 1.100 -0.820661 -2.131751 0.047176 10 C 10 1.9255 1.100 -3.490823 -2.489544 -0.027270 11 H 11 1.4430 1.100 -2.822376 -3.333848 0.109043 12 H 12 1.4430 1.100 -3.994162 -2.633562 -0.986561 13 H 13 1.4430 1.100 -4.244776 -2.530587 0.758440 14 H 14 1.4430 1.100 -0.798366 2.153463 0.065489 15 C 15 1.9255 1.100 -3.434605 2.562810 -0.026909 16 H 16 1.4430 1.100 -3.261168 3.117616 0.895869 17 H 17 1.4430 1.100 -3.065108 3.173331 -0.851459 18 H 18 1.4430 1.100 -4.505835 2.434932 -0.150078 19 O 19 1.7500 1.100 -4.761125 0.089403 -0.070781 20 H 20 1.4430 1.100 -5.127267 -0.794563 -0.108914 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21863 LenP2D= 43361. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.10D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.43D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001598 0.000069 0.002625 Ang= -0.35 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9240075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 521 315. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1746 1661. Error on total polarization charges = 0.02516 SCF Done: E(RwB97XD) = -999.351685798 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21863 LenP2D= 43361. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.005138515 -0.001536838 -0.002962585 2 17 0.003852343 -0.000376030 0.002335631 3 6 0.001555504 0.005357839 0.002409022 4 6 -0.000807649 -0.000539649 0.000179326 5 6 0.000903845 -0.003590098 -0.000306635 6 6 -0.000084057 0.000880779 0.000319046 7 6 -0.001821193 -0.000573751 -0.001078592 8 6 -0.000224848 -0.002991614 -0.002819583 9 1 0.000747181 0.001063248 0.001252413 10 6 -0.000918519 -0.003189291 0.001491533 11 1 0.001578968 0.001012981 0.000408347 12 1 -0.000887229 0.000074019 -0.000798632 13 1 0.000498699 0.002007830 -0.001275475 14 1 0.000055342 -0.000529007 -0.000182739 15 6 0.001037028 0.001412501 0.001505915 16 1 0.000022095 -0.000132411 -0.000424487 17 1 0.000026607 -0.000265874 -0.000272695 18 1 -0.000201550 -0.000153163 -0.000272445 19 8 0.000160096 0.001891320 0.000695879 20 1 -0.000354148 0.000177210 -0.000203242 ------------------------------------------------------------------- Cartesian Forces: Max 0.005357839 RMS 0.001684597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007204385 RMS 0.001221538 Search for a local minimum. Step number 12 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.19D-03 DEPred=-1.43D-03 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 6.56D-01 DXNew= 1.6971D+00 1.9674D+00 Trust test= 8.34D-01 RLast= 6.56D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00263 0.00594 0.01367 0.01558 Eigenvalues --- 0.01836 0.01943 0.02053 0.02101 0.02127 Eigenvalues --- 0.02174 0.02221 0.06033 0.06839 0.07029 Eigenvalues --- 0.07151 0.07257 0.10329 0.14335 0.15992 Eigenvalues --- 0.15997 0.16000 0.16005 0.16007 0.16043 Eigenvalues --- 0.16077 0.16644 0.18870 0.18912 0.23338 Eigenvalues --- 0.23470 0.24341 0.24957 0.25117 0.25703 Eigenvalues --- 0.26429 0.28711 0.31525 0.36632 0.37233 Eigenvalues --- 0.37246 0.37369 0.38055 0.42091 0.42824 Eigenvalues --- 0.44439 0.45397 0.46215 0.47795 0.48140 Eigenvalues --- 0.51385 0.51491 0.55508 0.55655 RFO step: Lambda=-7.43736445D-04 EMin= 2.17996059D-03 Quartic linear search produced a step of -0.10960. Iteration 1 RMS(Cart)= 0.04073453 RMS(Int)= 0.00129123 Iteration 2 RMS(Cart)= 0.00139064 RMS(Int)= 0.00004328 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00004327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43959 0.00403 0.00267 0.00116 0.00383 4.44342 R2 3.90376 -0.00041 -0.00164 0.01079 0.00915 3.91290 R3 2.62308 0.00114 -0.00030 0.00522 0.00493 2.62800 R4 2.64217 -0.00231 0.00045 -0.00918 -0.00872 2.63345 R5 2.63316 -0.00002 0.00055 -0.00463 -0.00408 2.62908 R6 2.04707 0.00052 -0.00039 0.00353 0.00314 2.05021 R7 2.62607 0.00264 -0.00030 0.00680 0.00649 2.63256 R8 2.84968 -0.00126 0.00034 -0.00750 -0.00716 2.84251 R9 2.64714 -0.00179 -0.00007 -0.00486 -0.00494 2.64219 R10 2.57706 0.00069 0.00237 -0.00311 -0.00074 2.57632 R11 2.62181 -0.00004 -0.00007 0.00305 0.00299 2.62480 R12 2.84340 -0.00020 -0.00092 0.00481 0.00390 2.84730 R13 2.04234 0.00179 -0.00139 0.01221 0.01082 2.05316 R14 2.05125 0.00176 -0.00142 0.01334 0.01192 2.06317 R15 2.06519 0.00047 -0.00171 0.01041 0.00870 2.07389 R16 2.05925 0.00211 -0.00163 0.01403 0.01241 2.07166 R17 2.06094 0.00035 -0.00042 0.00385 0.00343 2.06436 R18 2.06071 0.00007 -0.00036 0.00309 0.00273 2.06344 R19 2.05195 0.00023 -0.00037 0.00316 0.00279 2.05473 R20 1.80951 0.00020 0.00006 0.00034 0.00041 1.80992 A1 2.13157 -0.00090 0.00163 -0.02885 -0.02726 2.10431 A2 2.09305 0.00104 -0.00269 0.03500 0.03229 2.12534 A3 2.05762 -0.00012 0.00107 -0.00567 -0.00461 2.05301 A4 2.13284 -0.00025 -0.00142 0.00930 0.00787 2.14071 A5 2.09893 0.00029 0.00035 -0.00168 -0.00135 2.09759 A6 2.05131 -0.00003 0.00109 -0.00752 -0.00644 2.04487 A7 2.06319 -0.00024 0.00077 -0.00661 -0.00585 2.05734 A8 2.09346 0.00049 -0.00018 0.00112 0.00094 2.09440 A9 2.12649 -0.00025 -0.00058 0.00550 0.00492 2.13141 A10 2.12053 -0.00063 0.00016 -0.00178 -0.00162 2.11891 A11 2.04363 0.00267 0.00165 0.00958 0.01126 2.05489 A12 2.11902 -0.00203 -0.00187 -0.00783 -0.00968 2.10934 A13 2.06511 0.00046 -0.00028 0.00443 0.00413 2.06924 A14 2.10065 0.00048 -0.00039 0.00248 0.00208 2.10273 A15 2.11730 -0.00094 0.00068 -0.00680 -0.00613 2.11117 A16 2.12697 0.00078 -0.00029 0.00042 0.00012 2.12709 A17 2.09885 -0.00029 0.00005 0.00051 0.00054 2.09939 A18 2.05736 -0.00049 0.00023 -0.00088 -0.00068 2.05668 A19 1.93009 -0.00014 0.00060 -0.00395 -0.00335 1.92674 A20 1.94669 -0.00002 -0.00032 0.00195 0.00163 1.94831 A21 1.95001 0.00105 -0.00064 0.00330 0.00266 1.95267 A22 1.86644 0.00063 0.00051 0.00939 0.00990 1.87634 A23 1.88202 -0.00102 0.00118 -0.01092 -0.00975 1.87227 A24 1.88523 -0.00056 -0.00129 0.00015 -0.00114 1.88410 A25 1.93014 0.00019 0.00038 -0.00233 -0.00195 1.92820 A26 1.92498 0.00037 0.00021 0.00055 0.00076 1.92574 A27 1.95036 0.00029 -0.00078 0.00569 0.00491 1.95527 A28 1.87662 -0.00030 -0.00012 -0.00154 -0.00166 1.87496 A29 1.88891 -0.00034 0.00022 -0.00230 -0.00207 1.88684 A30 1.89067 -0.00025 0.00010 -0.00035 -0.00026 1.89041 A31 1.92100 0.00069 0.00040 -0.00036 0.00004 1.92104 A32 3.06712 0.00720 0.00468 0.01347 0.01816 3.08528 A33 3.07950 0.00375 0.00235 0.04757 0.04992 3.12942 D1 3.08409 0.00067 0.00061 0.01572 0.01613 3.10023 D2 -0.04160 0.00027 -0.00046 0.00836 0.00774 -0.03386 D3 -0.01072 0.00016 0.00040 0.00314 0.00356 -0.00716 D4 -3.13641 -0.00024 -0.00067 -0.00422 -0.00484 -3.14125 D5 -3.09607 -0.00038 -0.00059 -0.00551 -0.00629 -3.10236 D6 0.04970 -0.00039 0.00082 -0.01870 -0.01804 0.03166 D7 -0.00019 0.00007 -0.00027 0.00504 0.00478 0.00459 D8 -3.13760 0.00006 0.00114 -0.00816 -0.00697 3.13861 D9 0.00915 -0.00024 -0.00002 -0.00912 -0.00916 -0.00001 D10 -3.12177 -0.00041 -0.00084 -0.01003 -0.01086 -3.13263 D11 3.13526 0.00015 0.00102 -0.00191 -0.00096 3.13429 D12 0.00434 -0.00002 0.00019 -0.00282 -0.00267 0.00167 D13 0.00338 0.00010 -0.00051 0.00721 0.00669 0.01006 D14 -3.13451 0.00002 -0.00494 0.01776 0.01288 -3.12163 D15 3.13408 0.00027 0.00034 0.00811 0.00841 -3.14070 D16 -0.00380 0.00019 -0.00410 0.01866 0.01460 0.01079 D17 -1.12514 -0.00004 0.00567 -0.03593 -0.03027 -1.15541 D18 0.94838 -0.00006 0.00589 -0.03895 -0.03307 0.91531 D19 3.05256 0.00007 0.00565 -0.03524 -0.02960 3.02296 D20 2.02752 -0.00022 0.00481 -0.03680 -0.03198 1.99554 D21 -2.18214 -0.00024 0.00504 -0.03982 -0.03478 -2.21692 D22 -0.07796 -0.00011 0.00479 -0.03611 -0.03131 -0.10927 D23 -0.01366 0.00011 0.00062 0.00054 0.00115 -0.01251 D24 -3.13866 -0.00006 0.00025 -0.00660 -0.00641 3.13812 D25 3.12407 0.00021 0.00516 -0.01043 -0.00519 3.11888 D26 -0.00093 0.00003 0.00480 -0.01756 -0.01275 -0.01368 D27 3.11395 0.00000 -0.04674 -0.05833 -0.10507 3.00888 D28 -0.02394 -0.00009 -0.05113 -0.04780 -0.09893 -0.12287 D29 0.01203 -0.00019 -0.00022 -0.00683 -0.00707 0.00496 D30 -3.13365 -0.00018 -0.00160 0.00607 0.00441 -3.12924 D31 3.13686 0.00000 0.00014 0.00047 0.00061 3.13746 D32 -0.00882 0.00001 -0.00123 0.01336 0.01208 0.00327 D33 -3.03041 0.00025 -0.00117 -0.05371 -0.05488 -3.08528 D34 1.17811 -0.00044 -0.00200 -0.06415 -0.06615 1.11196 D35 -0.93392 -0.00044 0.00031 -0.06802 -0.06770 -1.00162 D36 0.12829 0.00005 -0.00154 -0.06117 -0.06272 0.06557 D37 -1.94638 -0.00063 -0.00237 -0.07161 -0.07399 -2.02037 D38 2.22477 -0.00064 -0.00006 -0.07548 -0.07554 2.14923 Item Value Threshold Converged? Maximum Force 0.007204 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.167406 0.001800 NO RMS Displacement 0.040634 0.001200 NO Predicted change in Energy=-4.373928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.814223 5.078955 -0.222553 2 17 0 4.413678 3.899059 1.033814 3 6 0 1.370118 6.014973 -1.374030 4 6 0 0.653866 5.300563 -2.328277 5 6 0 -0.358231 5.873694 -3.091665 6 6 0 -0.652883 7.218476 -2.878489 7 6 0 0.049627 7.978055 -1.938037 8 6 0 1.049635 7.359770 -1.198452 9 1 0 1.580068 7.957927 -0.462723 10 6 0 -0.283517 9.432341 -1.727593 11 1 0 0.399293 9.877854 -1.001458 12 1 0 -1.303663 9.562328 -1.344425 13 1 0 -0.194753 10.010146 -2.655001 14 1 0 0.868980 4.250950 -2.498861 15 6 0 -1.102760 5.041854 -4.099788 16 1 0 -0.436426 4.735705 -4.909504 17 1 0 -1.487864 4.133450 -3.632032 18 1 0 -1.939162 5.582232 -4.536461 19 8 0 -1.661132 7.771001 -3.611167 20 1 0 -1.848615 8.656189 -3.297140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.351355 0.000000 3 C 2.070620 4.420188 0.000000 4 C 3.024951 5.234888 1.390679 0.000000 5 C 4.350618 6.609831 2.440783 1.391251 0.000000 6 C 4.863370 7.210734 2.793627 2.385103 1.393090 7 C 4.357827 6.671959 2.432178 2.772428 2.434243 8 C 3.044383 5.317548 1.393563 2.381906 2.788326 9 H 3.141544 5.171400 2.156301 3.376349 3.874580 10 C 5.550956 7.765708 3.812863 4.279147 3.811855 11 H 5.428444 7.483556 4.000395 4.772510 4.579967 12 H 6.190009 8.391461 4.442264 4.791923 4.189595 13 H 6.267965 8.496492 4.477848 4.796569 4.162647 14 H 3.106629 5.016822 2.151316 1.084924 2.119142 15 C 5.511541 7.621741 3.806816 2.508170 1.504193 16 H 5.714197 7.716639 4.171296 2.858414 2.146083 17 H 5.570141 7.526835 4.099605 2.765670 2.143949 18 H 6.438770 8.615080 4.597779 3.417485 2.161418 19 O 6.225641 8.571528 4.156548 3.620509 2.359493 20 H 6.632627 8.977959 4.586351 4.296665 3.163186 6 7 8 9 10 6 C 0.000000 7 C 1.398189 0.000000 8 C 2.396050 1.388984 0.000000 9 H 3.371763 2.125842 1.086485 0.000000 10 C 2.522339 1.506725 2.520483 2.691978 0.000000 11 H 3.420908 2.146784 2.608160 2.317452 1.091780 12 H 2.875850 2.166493 3.226543 3.415758 1.097457 13 H 2.837826 2.168676 3.270249 3.488220 1.096276 14 H 3.356545 3.857094 3.374680 4.288728 5.363760 15 C 2.536068 3.823930 4.292237 5.378596 5.057158 16 H 3.214969 4.424782 4.781841 5.850028 5.675062 17 H 3.283656 4.473755 4.771829 5.838095 5.758088 18 H 2.660954 4.055497 4.820254 5.884237 5.045219 19 O 1.363329 2.401860 3.652199 4.522501 2.864563 20 H 1.916263 2.431121 3.805922 4.503039 2.348493 11 12 13 14 15 11 H 0.000000 12 H 1.765571 0.000000 13 H 1.761987 1.774213 0.000000 14 H 5.841650 5.853532 5.858690 0.000000 15 C 5.936557 5.297837 5.253172 2.660123 0.000000 16 H 6.512522 6.062852 5.741160 2.783931 1.092414 17 H 6.593895 5.894047 6.096087 2.617746 1.091924 18 H 6.034648 5.141411 5.117546 3.716152 1.087318 19 O 3.936338 2.911143 2.842233 4.475427 2.828211 20 H 3.437399 2.220621 2.231771 5.237242 3.776766 16 17 18 19 20 16 H 0.000000 17 H 1.760729 0.000000 18 H 1.764649 1.766531 0.000000 19 O 3.521165 3.641735 2.392525 0.000000 20 H 4.468130 4.549446 3.315618 0.957769 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.456210 -0.034945 0.009132 2 17 0 3.804016 0.078579 -0.052433 3 6 0 -0.614036 -0.018449 0.044857 4 6 0 -1.311948 1.184403 0.037687 5 6 0 -2.701613 1.245824 0.012406 6 6 0 -3.406489 0.044366 -0.006235 7 6 0 -2.746300 -1.188008 0.012109 8 6 0 -1.357525 -1.197064 0.034462 9 1 0 -0.856392 -2.161071 0.036698 10 6 0 -3.529695 -2.474962 -0.004120 11 1 0 -2.856469 -3.331144 0.071388 12 1 0 -4.103870 -2.587362 -0.932614 13 1 0 -4.230838 -2.537064 0.836335 14 1 0 -0.774579 2.126869 0.044976 15 6 0 -3.395262 2.580409 -0.005743 16 1 0 -3.221980 3.113957 0.931630 17 1 0 -3.001993 3.201538 -0.813106 18 1 0 -4.469080 2.480059 -0.143963 19 8 0 -4.767462 0.107878 -0.055072 20 1 0 -5.132977 -0.768184 -0.182492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7569982 0.2477024 0.2177333 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 757.5947443516 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 757.5817574458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.456210 -0.034945 0.009132 2 Cl 2 1.9735 1.100 3.804016 0.078579 -0.052433 3 C 3 1.9255 1.100 -0.614036 -0.018449 0.044857 4 C 4 1.9255 1.100 -1.311948 1.184403 0.037687 5 C 5 1.9255 1.100 -2.701613 1.245824 0.012406 6 C 6 1.9255 1.100 -3.406489 0.044366 -0.006235 7 C 7 1.9255 1.100 -2.746300 -1.188008 0.012109 8 C 8 1.9255 1.100 -1.357525 -1.197064 0.034462 9 H 9 1.4430 1.100 -0.856392 -2.161071 0.036698 10 C 10 1.9255 1.100 -3.529695 -2.474962 -0.004120 11 H 11 1.4430 1.100 -2.856469 -3.331144 0.071388 12 H 12 1.4430 1.100 -4.103870 -2.587362 -0.932614 13 H 13 1.4430 1.100 -4.230838 -2.537064 0.836335 14 H 14 1.4430 1.100 -0.774579 2.126869 0.044976 15 C 15 1.9255 1.100 -3.395262 2.580409 -0.005743 16 H 16 1.4430 1.100 -3.221980 3.113957 0.931630 17 H 17 1.4430 1.100 -3.001993 3.201538 -0.813106 18 H 18 1.4430 1.100 -4.469080 2.480059 -0.143963 19 O 19 1.7500 1.100 -4.767462 0.107878 -0.055072 20 H 20 1.4430 1.100 -5.132977 -0.768184 -0.182492 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21861 LenP2D= 43345. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.14D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.49D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000646 -0.000080 0.002145 Ang= -0.26 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9250608. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 514. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1022 251. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 514. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 686 616. Error on total polarization charges = 0.02515 SCF Done: E(RwB97XD) = -999.351917352 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21861 LenP2D= 43345. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.004646785 0.002603044 -0.004606889 2 17 0.002747902 -0.002128320 0.003324996 3 6 0.001048493 0.000279797 0.000844147 4 6 0.000983168 -0.002292860 -0.000346877 5 6 0.000232291 0.001030381 0.000957783 6 6 -0.000772154 -0.000001284 0.001072954 7 6 0.000413927 0.001264589 0.000401988 8 6 0.001225443 0.000942247 0.001622107 9 1 -0.000896258 -0.000950055 -0.001519724 10 6 0.000193156 0.000215589 0.000428415 11 1 -0.002039210 -0.000856636 -0.001333026 12 1 0.002218127 0.000307663 -0.000906936 13 1 -0.000477595 -0.001218092 0.001707574 14 1 -0.000059846 0.000388940 0.000294703 15 6 -0.000222853 -0.000280954 -0.000379124 16 1 -0.000755908 0.000177955 0.000219345 17 1 0.000315751 0.000550945 -0.000714623 18 1 0.000436773 -0.000193881 0.000320525 19 8 -0.000331889 -0.000077406 -0.000663305 20 1 0.000387467 0.000238339 -0.000724033 ------------------------------------------------------------------- Cartesian Forces: Max 0.004646785 RMS 0.001395291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004708804 RMS 0.000915529 Search for a local minimum. Step number 13 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -2.32D-04 DEPred=-4.37D-04 R= 5.29D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 2.8541D+00 7.4799D-01 Trust test= 5.29D-01 RLast= 2.49D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00305 0.00583 0.01366 0.01566 Eigenvalues --- 0.01931 0.02037 0.02053 0.02100 0.02168 Eigenvalues --- 0.02207 0.02302 0.06800 0.06990 0.07059 Eigenvalues --- 0.07177 0.07880 0.11359 0.15014 0.15795 Eigenvalues --- 0.15995 0.16000 0.16002 0.16008 0.16011 Eigenvalues --- 0.16118 0.16362 0.17663 0.19106 0.22072 Eigenvalues --- 0.23566 0.24135 0.25041 0.25520 0.26154 Eigenvalues --- 0.26489 0.28625 0.31475 0.37219 0.37233 Eigenvalues --- 0.37252 0.37646 0.40176 0.42222 0.42912 Eigenvalues --- 0.44193 0.44931 0.46254 0.47448 0.48182 Eigenvalues --- 0.51374 0.51524 0.55509 0.55651 RFO step: Lambda=-5.67578118D-04 EMin= 1.58456214D-03 Quartic linear search produced a step of -0.29965. Iteration 1 RMS(Cart)= 0.04524460 RMS(Int)= 0.00393779 Iteration 2 RMS(Cart)= 0.00410784 RMS(Int)= 0.00004345 Iteration 3 RMS(Cart)= 0.00004334 RMS(Int)= 0.00002158 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.44342 0.00471 -0.00115 0.02996 0.02882 4.47223 R2 3.91290 -0.00226 -0.00274 -0.00950 -0.01224 3.90066 R3 2.62800 0.00022 -0.00148 0.00265 0.00118 2.62919 R4 2.63345 0.00014 0.00261 -0.00420 -0.00158 2.63187 R5 2.62908 0.00068 0.00122 -0.00105 0.00017 2.62926 R6 2.05021 -0.00043 -0.00094 0.00055 -0.00039 2.04982 R7 2.63256 -0.00025 -0.00195 0.00487 0.00291 2.63547 R8 2.84251 0.00034 0.00215 -0.00254 -0.00039 2.84212 R9 2.64219 -0.00013 0.00148 -0.00291 -0.00143 2.64076 R10 2.57632 0.00077 0.00022 -0.00016 0.00006 2.57638 R11 2.62480 -0.00010 -0.00089 0.00104 0.00015 2.62495 R12 2.84730 -0.00148 -0.00117 -0.00212 -0.00329 2.84401 R13 2.05316 -0.00199 -0.00324 -0.00108 -0.00432 2.04884 R14 2.06317 -0.00252 -0.00357 -0.00151 -0.00508 2.05808 R15 2.07389 -0.00230 -0.00261 -0.00286 -0.00547 2.06842 R16 2.07166 -0.00216 -0.00372 0.00015 -0.00357 2.06810 R17 2.06436 -0.00071 -0.00103 -0.00040 -0.00142 2.06294 R18 2.06344 -0.00084 -0.00082 -0.00128 -0.00209 2.06134 R19 2.05473 -0.00056 -0.00083 -0.00061 -0.00145 2.05329 R20 1.80992 -0.00008 -0.00012 0.00022 0.00010 1.81002 A1 2.10431 -0.00024 0.00817 -0.01126 -0.00317 2.10114 A2 2.12534 -0.00050 -0.00968 0.01012 0.00035 2.12569 A3 2.05301 0.00073 0.00138 0.00055 0.00189 2.05490 A4 2.14071 -0.00130 -0.00236 -0.00171 -0.00404 2.13667 A5 2.09759 0.00047 0.00040 0.00067 0.00107 2.09865 A6 2.04487 0.00083 0.00193 0.00105 0.00297 2.04784 A7 2.05734 0.00077 0.00175 0.00154 0.00330 2.06064 A8 2.09440 0.00077 -0.00028 0.00197 0.00168 2.09609 A9 2.13141 -0.00154 -0.00148 -0.00348 -0.00496 2.12645 A10 2.11891 -0.00003 0.00049 -0.00256 -0.00208 2.11682 A11 2.05489 -0.00081 -0.00337 0.00344 0.00006 2.05495 A12 2.10934 0.00084 0.00290 -0.00084 0.00206 2.11141 A13 2.06924 -0.00010 -0.00124 0.00140 0.00017 2.06941 A14 2.10273 -0.00057 -0.00062 -0.00041 -0.00103 2.10170 A15 2.11117 0.00067 0.00184 -0.00098 0.00086 2.11203 A16 2.12709 -0.00007 -0.00004 0.00079 0.00077 2.12786 A17 2.09939 0.00016 -0.00016 0.00078 0.00061 2.10000 A18 2.05668 -0.00009 0.00020 -0.00162 -0.00142 2.05526 A19 1.92674 0.00046 0.00101 0.00106 0.00206 1.92880 A20 1.94831 0.00059 -0.00049 0.00244 0.00195 1.95026 A21 1.95267 -0.00019 -0.00080 0.00537 0.00457 1.95724 A22 1.87634 -0.00061 -0.00297 0.00354 0.00057 1.87691 A23 1.87227 0.00014 0.00292 -0.00964 -0.00672 1.86556 A24 1.88410 -0.00043 0.00034 -0.00336 -0.00303 1.88107 A25 1.92820 0.00059 0.00058 0.00267 0.00325 1.93144 A26 1.92574 0.00042 -0.00023 0.00263 0.00241 1.92814 A27 1.95527 -0.00041 -0.00147 0.00061 -0.00086 1.95441 A28 1.87496 -0.00034 0.00050 -0.00208 -0.00159 1.87338 A29 1.88684 -0.00020 0.00062 -0.00283 -0.00221 1.88463 A30 1.89041 -0.00009 0.00008 -0.00129 -0.00121 1.88920 A31 1.92104 0.00044 -0.00001 0.00522 0.00521 1.92625 A32 3.08528 0.00229 -0.00544 0.02854 0.02310 3.10837 A33 3.12942 -0.00184 -0.01496 0.02084 0.00588 3.13530 D1 3.10023 -0.00053 -0.00483 -0.01700 -0.02175 3.07847 D2 -0.03386 -0.00035 -0.00232 -0.01911 -0.02137 -0.05522 D3 -0.00716 0.00001 -0.00107 0.00214 0.00105 -0.00611 D4 -3.14125 0.00019 0.00145 0.00002 0.00144 -3.13980 D5 -3.10236 0.00054 0.00188 0.02469 0.02665 -3.07571 D6 0.03166 0.00049 0.00541 0.01649 0.02196 0.05362 D7 0.00459 0.00000 -0.00143 0.00486 0.00342 0.00801 D8 3.13861 -0.00005 0.00209 -0.00333 -0.00126 3.13735 D9 -0.00001 0.00001 0.00274 -0.00640 -0.00364 -0.00364 D10 -3.13263 -0.00005 0.00326 -0.01142 -0.00817 -3.14080 D11 3.13429 -0.00017 0.00029 -0.00434 -0.00402 3.13027 D12 0.00167 -0.00023 0.00080 -0.00937 -0.00856 -0.00689 D13 0.01006 -0.00004 -0.00200 0.00388 0.00188 0.01194 D14 -3.12163 -0.00053 -0.00386 -0.00043 -0.00429 -3.12592 D15 -3.14070 0.00004 -0.00252 0.00905 0.00653 -3.13416 D16 0.01079 -0.00045 -0.00437 0.00474 0.00037 0.01116 D17 -1.15541 -0.00024 0.00907 -0.08272 -0.07366 -1.22906 D18 0.91531 -0.00003 0.00991 -0.08197 -0.07206 0.84326 D19 3.02296 -0.00012 0.00887 -0.08137 -0.07251 2.95046 D20 1.99554 -0.00032 0.00958 -0.08799 -0.07841 1.91713 D21 -2.21692 -0.00011 0.01042 -0.08724 -0.07682 -2.29373 D22 -0.10927 -0.00020 0.00938 -0.08665 -0.07726 -0.18653 D23 -0.01251 0.00005 -0.00034 0.00269 0.00234 -0.01016 D24 3.13812 0.00012 0.00192 0.00150 0.00343 3.14156 D25 3.11888 0.00054 0.00156 0.00716 0.00870 3.12758 D26 -0.01368 0.00062 0.00382 0.00596 0.00979 -0.00389 D27 3.00888 0.00084 0.03148 0.18004 0.21152 -3.06278 D28 -0.12287 0.00036 0.02964 0.17576 0.20540 0.08253 D29 0.00496 -0.00003 0.00212 -0.00719 -0.00506 -0.00010 D30 -3.12924 0.00002 -0.00132 0.00080 -0.00050 -3.12974 D31 3.13746 -0.00011 -0.00018 -0.00599 -0.00616 3.13130 D32 0.00327 -0.00006 -0.00362 0.00200 -0.00160 0.00167 D33 -3.08528 -0.00024 0.01644 -0.02042 -0.00397 -3.08926 D34 1.11196 -0.00016 0.01982 -0.02717 -0.00735 1.10461 D35 -1.00162 0.00012 0.02029 -0.02835 -0.00807 -1.00969 D36 0.06557 -0.00016 0.01879 -0.02165 -0.00285 0.06272 D37 -2.02037 -0.00008 0.02217 -0.02840 -0.00623 -2.02660 D38 2.14923 0.00020 0.02264 -0.02959 -0.00695 2.14228 Item Value Threshold Converged? Maximum Force 0.004709 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.218261 0.001800 NO RMS Displacement 0.046331 0.001200 NO Predicted change in Energy=-3.761814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.804947 5.072529 -0.227072 2 17 0 4.416663 3.924260 1.070874 3 6 0 1.379470 6.013476 -1.386087 4 6 0 0.655414 5.294968 -2.332248 5 6 0 -0.364997 5.868836 -3.084092 6 6 0 -0.663750 7.213595 -2.866455 7 6 0 0.046368 7.972808 -1.932571 8 6 0 1.058258 7.356800 -1.207239 9 1 0 1.593147 7.955135 -0.478282 10 6 0 -0.292452 9.422686 -1.713414 11 1 0 0.391484 9.869802 -0.993388 12 1 0 -1.308157 9.547488 -1.325041 13 1 0 -0.212449 10.008714 -2.634206 14 1 0 0.870578 4.245684 -2.503487 15 6 0 -1.114887 5.042688 -4.092612 16 1 0 -0.477893 4.806256 -4.947048 17 1 0 -1.431245 4.096588 -3.651373 18 1 0 -1.997192 5.556657 -4.464054 19 8 0 -1.677216 7.764218 -3.593408 20 1 0 -1.745611 8.702336 -3.412639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.366604 0.000000 3 C 2.064142 4.430127 0.000000 4 C 3.016908 5.254243 1.391305 0.000000 5 C 4.341107 6.626416 2.438709 1.391342 0.000000 6 C 4.856168 7.220311 2.794015 2.388871 1.394631 7 C 4.350874 6.671649 2.432033 2.775159 2.433499 8 C 3.038016 5.315168 1.392725 2.383082 2.786085 9 H 3.137034 5.159465 2.154021 3.375355 3.870041 10 C 5.543191 7.756334 3.811191 4.280125 3.809707 11 H 5.424562 7.470790 4.000197 4.774025 4.577230 12 H 6.176441 8.374644 4.440304 4.791034 4.185246 13 H 6.266171 8.495697 4.478162 4.802475 4.167044 14 H 3.099600 5.045204 2.152357 1.084719 2.120937 15 C 5.505305 7.649216 3.806510 2.509281 1.503984 16 H 5.755529 7.807047 4.193759 2.891436 2.147657 17 H 5.533862 7.518467 4.087309 2.744149 2.144657 18 H 6.422378 8.627727 4.591776 3.413121 2.160049 19 O 6.218295 8.581151 4.157005 3.623380 2.360888 20 H 6.635580 8.994750 4.593801 4.306080 3.169032 6 7 8 9 10 6 C 0.000000 7 C 1.397431 0.000000 8 C 2.395583 1.389062 0.000000 9 H 3.368507 2.123156 1.084200 0.000000 10 C 2.519414 1.504984 2.519627 2.689747 0.000000 11 H 3.417211 2.144704 2.608735 2.318464 1.089091 12 H 2.870239 2.164127 3.226905 3.416161 1.094562 13 H 2.840827 2.168915 3.268575 3.482151 1.094389 14 H 3.360716 3.859627 3.375578 4.287609 5.364533 15 C 2.533737 3.820981 4.289878 5.373935 5.051868 16 H 3.187271 4.403291 4.780294 5.845898 5.639345 17 H 3.304675 4.490290 4.774976 5.839849 5.780991 18 H 2.660044 4.052448 4.814887 5.876190 5.041661 19 O 1.363363 2.402630 3.652754 4.520590 2.863994 20 H 1.919659 2.435981 3.812603 4.507335 2.349030 11 12 13 14 15 11 H 0.000000 12 H 1.761438 0.000000 13 H 1.753943 1.768395 0.000000 14 H 5.842999 5.851901 5.865369 0.000000 15 C 5.930883 5.290560 5.253832 2.665071 0.000000 16 H 6.482804 6.023915 5.699585 2.846683 1.091660 17 H 6.611900 5.927839 6.121546 2.576483 1.090816 18 H 6.029471 5.123954 5.133660 3.713028 1.086552 19 O 3.933587 2.908907 2.846642 4.478757 2.823498 20 H 3.432627 2.294278 2.159437 5.247167 3.775341 16 17 18 19 20 16 H 0.000000 17 H 1.758204 0.000000 18 H 1.762002 1.764241 0.000000 19 O 3.467024 3.676325 2.394522 0.000000 20 H 4.375039 4.622633 3.326269 0.957821 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.451691 -0.023591 0.010775 2 17 0 3.816122 0.045962 -0.063005 3 6 0 -0.611713 -0.015778 0.065413 4 6 0 -1.311657 1.186501 0.047120 5 6 0 -2.701425 1.240066 0.008294 6 6 0 -3.404036 0.035621 -0.017142 7 6 0 -2.739043 -1.193142 0.010030 8 6 0 -1.350588 -1.196260 0.051003 9 1 0 -0.847852 -2.156811 0.060361 10 6 0 -3.516804 -2.481268 -0.018137 11 1 0 -2.844873 -3.334598 0.062205 12 1 0 -4.082316 -2.593184 -0.948588 13 1 0 -4.224234 -2.554229 0.813673 14 1 0 -0.776907 2.130209 0.055693 15 6 0 -3.404703 2.569350 -0.010983 16 1 0 -3.309302 3.069677 0.954570 17 1 0 -2.961376 3.224711 -0.761877 18 1 0 -4.463496 2.466089 -0.232093 19 8 0 -4.764877 0.095872 -0.074043 20 1 0 -5.140183 -0.783452 -0.016118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7603356 0.2478072 0.2178854 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 757.3753339496 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 757.3623555571 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.451691 -0.023591 0.010775 2 Cl 2 1.9735 1.100 3.816122 0.045962 -0.063005 3 C 3 1.9255 1.100 -0.611713 -0.015778 0.065413 4 C 4 1.9255 1.100 -1.311657 1.186501 0.047120 5 C 5 1.9255 1.100 -2.701425 1.240066 0.008294 6 C 6 1.9255 1.100 -3.404036 0.035621 -0.017142 7 C 7 1.9255 1.100 -2.739043 -1.193142 0.010030 8 C 8 1.9255 1.100 -1.350588 -1.196260 0.051003 9 H 9 1.4430 1.100 -0.847852 -2.156811 0.060361 10 C 10 1.9255 1.100 -3.516804 -2.481268 -0.018137 11 H 11 1.4430 1.100 -2.844873 -3.334598 0.062205 12 H 12 1.4430 1.100 -4.082316 -2.593184 -0.948588 13 H 13 1.4430 1.100 -4.224234 -2.554229 0.813673 14 H 14 1.4430 1.100 -0.776907 2.130209 0.055693 15 C 15 1.9255 1.100 -3.404703 2.569350 -0.010983 16 H 16 1.4430 1.100 -3.309302 3.069677 0.954570 17 H 17 1.4430 1.100 -2.961376 3.224711 -0.761877 18 H 18 1.4430 1.100 -4.463496 2.466089 -0.232093 19 O 19 1.7500 1.100 -4.764877 0.095872 -0.074043 20 H 20 1.4430 1.100 -5.140183 -0.783452 -0.016118 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21858 LenP2D= 43351. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.13D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.85D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 0.000138 -0.000551 Ang= -0.07 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9187500. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1714. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1674 22. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1714. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1379 1143. Error on total polarization charges = 0.02519 SCF Done: E(RwB97XD) = -999.352228467 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21858 LenP2D= 43351. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.001467111 0.001545488 -0.001763477 2 17 0.001236149 -0.001415714 0.001744695 3 6 -0.000289303 -0.000311089 -0.000198476 4 6 0.000031922 -0.000870002 0.000003933 5 6 -0.000672831 0.001098715 0.000738358 6 6 0.000870178 -0.000355532 -0.000250399 7 6 0.000125218 0.000923976 0.000094666 8 6 0.000472772 0.000536662 0.001017516 9 1 -0.000131593 -0.000217505 -0.000404110 10 6 0.000257413 0.000219517 0.000507918 11 1 -0.000693796 -0.000328767 -0.000128285 12 1 0.000753920 -0.000049109 -0.000536644 13 1 -0.000099689 -0.000459449 0.000181186 14 1 -0.000163720 0.000400757 0.000188693 15 6 -0.000355574 -0.000339201 -0.000156233 16 1 -0.000216221 0.000266000 -0.000228036 17 1 0.000285432 0.000109828 -0.000215653 18 1 0.000001802 0.000133878 0.000035608 19 8 0.000230551 -0.000516641 -0.001212969 20 1 -0.000175519 -0.000371813 0.000581709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001763477 RMS 0.000661020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002479795 RMS 0.000470106 Search for a local minimum. Step number 14 out of a maximum of 101 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 12 13 14 DE= -3.11D-04 DEPred=-3.76D-04 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 2.8541D+00 1.0631D+00 Trust test= 8.27D-01 RLast= 3.54D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00136 0.00502 0.00572 0.01367 0.01565 Eigenvalues --- 0.01910 0.02043 0.02055 0.02159 0.02171 Eigenvalues --- 0.02209 0.02322 0.06782 0.06887 0.07012 Eigenvalues --- 0.07169 0.08079 0.11241 0.12047 0.15156 Eigenvalues --- 0.15993 0.15999 0.16003 0.16009 0.16019 Eigenvalues --- 0.16103 0.16214 0.16953 0.18987 0.22049 Eigenvalues --- 0.23551 0.24096 0.25010 0.25630 0.26112 Eigenvalues --- 0.27291 0.29310 0.31432 0.37226 0.37232 Eigenvalues --- 0.37317 0.37640 0.40013 0.42218 0.42932 Eigenvalues --- 0.44769 0.45794 0.46302 0.47739 0.49089 Eigenvalues --- 0.51354 0.51521 0.55531 0.55656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-5.62328408D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92021 0.07979 Iteration 1 RMS(Cart)= 0.04818970 RMS(Int)= 0.00260197 Iteration 2 RMS(Cart)= 0.00270397 RMS(Int)= 0.00000972 Iteration 3 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47223 0.00248 -0.00230 0.03360 0.03130 4.50354 R2 3.90066 -0.00024 0.00098 -0.00516 -0.00419 3.89648 R3 2.62919 0.00020 -0.00009 0.00254 0.00244 2.63163 R4 2.63187 0.00041 0.00013 -0.00250 -0.00237 2.62949 R5 2.62926 0.00006 -0.00001 -0.00032 -0.00033 2.62892 R6 2.04982 -0.00045 0.00003 -0.00047 -0.00044 2.04938 R7 2.63547 -0.00139 -0.00023 0.00009 -0.00014 2.63533 R8 2.84212 0.00042 0.00003 -0.00151 -0.00148 2.84064 R9 2.64076 0.00046 0.00011 -0.00157 -0.00146 2.63930 R10 2.57638 -0.00005 -0.00001 0.00197 0.00197 2.57835 R11 2.62495 0.00018 -0.00001 0.00129 0.00127 2.62622 R12 2.84401 -0.00063 0.00026 -0.00355 -0.00328 2.84072 R13 2.04884 -0.00046 0.00034 0.00060 0.00094 2.04978 R14 2.05808 -0.00067 0.00041 -0.00006 0.00035 2.05843 R15 2.06842 -0.00086 0.00044 -0.00193 -0.00149 2.06693 R16 2.06810 -0.00043 0.00028 0.00098 0.00127 2.06937 R17 2.06294 -0.00004 0.00011 0.00013 0.00025 2.06318 R18 2.06134 -0.00022 0.00017 -0.00085 -0.00068 2.06066 R19 2.05329 0.00004 0.00012 0.00023 0.00035 2.05363 R20 1.81002 -0.00026 -0.00001 -0.00024 -0.00025 1.80977 A1 2.10114 -0.00005 0.00025 -0.00878 -0.00853 2.09261 A2 2.12569 -0.00032 -0.00003 0.00628 0.00624 2.13193 A3 2.05490 0.00036 -0.00015 0.00195 0.00179 2.05669 A4 2.13667 -0.00032 0.00032 -0.00170 -0.00138 2.13529 A5 2.09865 0.00012 -0.00009 0.00090 0.00081 2.09947 A6 2.04784 0.00020 -0.00024 0.00081 0.00057 2.04841 A7 2.06064 0.00011 -0.00026 0.00003 -0.00024 2.06040 A8 2.09609 0.00069 -0.00013 0.00448 0.00434 2.10043 A9 2.12645 -0.00080 0.00040 -0.00448 -0.00409 2.12236 A10 2.11682 0.00056 0.00017 0.00066 0.00082 2.11764 A11 2.05495 -0.00144 0.00000 0.00003 0.00003 2.05498 A12 2.11141 0.00089 -0.00016 -0.00068 -0.00084 2.11056 A13 2.06941 -0.00025 -0.00001 0.00056 0.00054 2.06995 A14 2.10170 -0.00012 0.00008 -0.00089 -0.00081 2.10089 A15 2.11203 0.00037 -0.00007 0.00035 0.00028 2.11232 A16 2.12786 -0.00046 -0.00006 -0.00142 -0.00149 2.12637 A17 2.10000 0.00024 -0.00005 0.00156 0.00151 2.10152 A18 2.05526 0.00021 0.00011 -0.00014 -0.00002 2.05524 A19 1.92880 0.00025 -0.00016 0.00311 0.00294 1.93174 A20 1.95026 -0.00006 -0.00016 0.00109 0.00093 1.95119 A21 1.95724 -0.00034 -0.00036 -0.00055 -0.00092 1.95633 A22 1.87691 -0.00011 -0.00005 0.00237 0.00232 1.87923 A23 1.86556 0.00031 0.00054 -0.00056 -0.00002 1.86553 A24 1.88107 -0.00002 0.00024 -0.00559 -0.00535 1.87572 A25 1.93144 0.00024 -0.00026 0.00287 0.00261 1.93405 A26 1.92814 0.00005 -0.00019 0.00300 0.00280 1.93095 A27 1.95441 -0.00025 0.00007 -0.00141 -0.00134 1.95307 A28 1.87338 -0.00003 0.00013 -0.00140 -0.00127 1.87210 A29 1.88463 -0.00013 0.00018 -0.00355 -0.00337 1.88125 A30 1.88920 0.00013 0.00010 0.00030 0.00039 1.88959 A31 1.92625 -0.00044 -0.00042 0.00018 -0.00024 1.92601 A32 3.10837 -0.00021 -0.00184 0.02780 0.02596 3.13433 A33 3.13530 -0.00122 -0.00047 0.00432 0.00385 3.13916 D1 3.07847 -0.00015 0.00174 -0.00461 -0.00284 3.07563 D2 -0.05522 -0.00007 0.00170 -0.00561 -0.00387 -0.05910 D3 -0.00611 0.00007 -0.00008 0.00598 0.00589 -0.00021 D4 -3.13980 0.00015 -0.00012 0.00499 0.00486 -3.13494 D5 -3.07571 0.00014 -0.00213 0.00916 0.00707 -3.06864 D6 0.05362 0.00019 -0.00175 0.00933 0.00761 0.06123 D7 0.00801 -0.00008 -0.00027 -0.00212 -0.00239 0.00562 D8 3.13735 -0.00003 0.00010 -0.00194 -0.00185 3.13550 D9 -0.00364 0.00004 0.00029 -0.00250 -0.00220 -0.00584 D10 -3.14080 0.00004 0.00065 -0.01005 -0.00941 3.13297 D11 3.13027 -0.00005 0.00032 -0.00153 -0.00119 3.12908 D12 -0.00689 -0.00004 0.00068 -0.00908 -0.00840 -0.01529 D13 0.01194 -0.00014 -0.00015 -0.00501 -0.00516 0.00678 D14 -3.12592 0.00005 0.00034 -0.00895 -0.00860 -3.13452 D15 -3.13416 -0.00014 -0.00052 0.00270 0.00217 -3.13200 D16 0.01116 0.00005 -0.00003 -0.00123 -0.00127 0.00989 D17 -1.22906 -0.00034 0.00588 -0.13340 -0.12752 -1.35659 D18 0.84326 -0.00020 0.00575 -0.13141 -0.12566 0.71760 D19 2.95046 -0.00016 0.00579 -0.12991 -0.12413 2.82633 D20 1.91713 -0.00034 0.00626 -0.14125 -0.13500 1.78213 D21 -2.29373 -0.00020 0.00613 -0.13927 -0.13314 -2.42687 D22 -0.18653 -0.00016 0.00616 -0.13777 -0.13161 -0.31814 D23 -0.01016 0.00014 -0.00019 0.00867 0.00848 -0.00169 D24 3.14156 0.00019 -0.00027 0.00698 0.00671 -3.13492 D25 3.12758 -0.00007 -0.00069 0.01273 0.01203 3.13961 D26 -0.00389 -0.00002 -0.00078 0.01104 0.01026 0.00637 D27 -3.06278 -0.00071 -0.01688 -0.05187 -0.06875 -3.13153 D28 0.08253 -0.00051 -0.01639 -0.05579 -0.07218 0.01035 D29 -0.00010 -0.00003 0.00040 -0.00501 -0.00460 -0.00471 D30 -3.12974 -0.00008 0.00004 -0.00519 -0.00514 -3.13488 D31 3.13130 -0.00008 0.00049 -0.00332 -0.00283 3.12847 D32 0.00167 -0.00013 0.00013 -0.00350 -0.00337 -0.00170 D33 -3.08926 -0.00027 0.00032 -0.04565 -0.04533 -3.13459 D34 1.10461 -0.00025 0.00059 -0.05145 -0.05087 1.05374 D35 -1.00969 0.00006 0.00064 -0.04461 -0.04397 -1.05367 D36 0.06272 -0.00022 0.00023 -0.04738 -0.04714 0.01557 D37 -2.02660 -0.00020 0.00050 -0.05318 -0.05269 -2.07929 D38 2.14228 0.00011 0.00055 -0.04635 -0.04579 2.09649 Item Value Threshold Converged? Maximum Force 0.002480 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.207332 0.001800 NO RMS Displacement 0.048216 0.001200 NO Predicted change in Energy=-1.962039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.792590 5.056894 -0.227088 2 17 0 4.418788 3.936828 1.107238 3 6 0 1.380192 6.012377 -1.386279 4 6 0 0.649639 5.289947 -2.326342 5 6 0 -0.367735 5.865588 -3.080616 6 6 0 -0.657861 7.213323 -2.870325 7 6 0 0.052725 7.972264 -1.937732 8 6 0 1.064936 7.356343 -1.211485 9 1 0 1.603674 7.956845 -0.486413 10 6 0 -0.283848 9.421424 -1.722324 11 1 0 0.369368 9.860223 -0.969144 12 1 0 -1.315701 9.552763 -1.384137 13 1 0 -0.159235 10.013230 -2.635229 14 1 0 0.857913 4.238366 -2.490386 15 6 0 -1.120454 5.046192 -4.091369 16 1 0 -0.531448 4.915971 -5.001380 17 1 0 -1.332909 4.051486 -3.698285 18 1 0 -2.062630 5.510954 -4.369390 19 8 0 -1.662440 7.769256 -3.607452 20 1 0 -1.765084 8.695248 -3.385702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.383169 0.000000 3 C 2.061927 4.445065 0.000000 4 C 3.008890 5.275119 1.392598 0.000000 5 C 4.334081 6.645979 2.438764 1.391166 0.000000 6 C 4.852061 7.233864 2.792547 2.388482 1.394555 7 C 4.351155 6.679753 2.430519 2.775274 2.433321 8 C 3.039949 5.321455 1.391468 2.384401 2.787211 9 H 3.144914 5.159954 2.154219 3.377553 3.871653 10 C 5.545208 7.758995 3.808354 4.278474 3.807356 11 H 5.430895 7.469657 4.000211 4.775768 4.578072 12 H 6.199166 8.404169 4.449964 4.787683 4.167966 13 H 6.251214 8.478621 4.465034 4.801988 4.176694 14 H 3.087958 5.070863 2.153820 1.084487 2.120951 15 C 5.499518 7.677200 3.808445 2.511567 1.503203 16 H 5.819189 7.923306 4.233843 2.947992 2.148933 17 H 5.484505 7.495880 4.068339 2.710445 2.145703 18 H 6.398281 8.630186 4.582946 3.402836 2.158559 19 O 6.215389 8.596345 4.156662 3.624076 2.361730 20 H 6.632259 9.003852 4.592194 4.306879 3.170589 6 7 8 9 10 6 C 0.000000 7 C 1.396658 0.000000 8 C 2.395879 1.389736 0.000000 9 H 3.369036 2.124149 1.084698 0.000000 10 C 2.516646 1.503246 2.518876 2.689834 0.000000 11 H 3.416983 2.145418 2.609973 2.319351 1.089274 12 H 2.848595 2.162645 3.243687 3.446102 1.093773 13 H 2.853661 2.167249 3.253412 3.457452 1.095061 14 H 3.360400 3.859501 3.376422 4.289423 5.362614 15 C 2.530098 3.817905 4.290275 5.374801 5.045289 16 H 3.136112 4.366707 4.781962 5.847272 5.577869 17 H 3.337427 4.515753 4.780786 5.847347 5.817318 18 H 2.668076 4.055334 4.812431 5.873813 5.046068 19 O 1.364404 2.402284 3.653729 4.521458 2.860749 20 H 1.920328 2.433876 3.811679 4.505513 2.342695 11 12 13 14 15 11 H 0.000000 12 H 1.762445 0.000000 13 H 1.754615 1.764844 0.000000 14 H 5.844496 5.847324 5.865545 0.000000 15 C 5.928133 5.260838 5.264575 2.670143 0.000000 16 H 6.443294 5.932903 5.631986 2.948655 1.091790 17 H 6.639833 5.968218 6.168467 2.508714 1.090454 18 H 6.032614 5.079946 5.186590 3.698609 1.086736 19 O 3.932056 2.871281 2.870586 4.479643 2.818334 20 H 3.428237 2.223407 2.208855 5.248380 3.772151 16 17 18 19 20 16 H 0.000000 17 H 1.757194 0.000000 18 H 1.760095 1.764347 0.000000 19 O 3.370966 3.733450 2.416739 0.000000 20 H 4.291295 4.674292 3.346028 0.957690 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.449018 -0.012498 0.010522 2 17 0 3.830921 0.013948 -0.062533 3 6 0 -0.612034 -0.020453 0.070018 4 6 0 -1.311885 1.183222 0.043447 5 6 0 -2.701503 1.235453 0.003768 6 6 0 -3.402779 0.030222 -0.016559 7 6 0 -2.737639 -1.197591 0.010231 8 6 0 -1.348661 -1.200863 0.056006 9 1 0 -0.845950 -2.161934 0.069936 10 6 0 -3.514891 -2.483921 -0.021113 11 1 0 -2.842775 -3.340429 0.013111 12 1 0 -4.118551 -2.571629 -0.928991 13 1 0 -4.192241 -2.576722 0.834307 14 1 0 -0.777463 2.126881 0.046886 15 6 0 -3.411523 2.560302 -0.012582 16 1 0 -3.432218 3.001690 0.985794 17 1 0 -2.896507 3.264260 -0.667023 18 1 0 -4.438525 2.465641 -0.355077 19 8 0 -4.765098 0.088826 -0.063999 20 1 0 -5.136620 -0.793864 -0.064918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7643228 0.2474675 0.2176799 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.8459832191 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.8329999001 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.449018 -0.012498 0.010522 2 Cl 2 1.9735 1.100 3.830921 0.013948 -0.062533 3 C 3 1.9255 1.100 -0.612034 -0.020453 0.070018 4 C 4 1.9255 1.100 -1.311885 1.183222 0.043447 5 C 5 1.9255 1.100 -2.701503 1.235453 0.003768 6 C 6 1.9255 1.100 -3.402779 0.030222 -0.016559 7 C 7 1.9255 1.100 -2.737639 -1.197591 0.010231 8 C 8 1.9255 1.100 -1.348661 -1.200863 0.056006 9 H 9 1.4430 1.100 -0.845950 -2.161934 0.069936 10 C 10 1.9255 1.100 -3.514891 -2.483921 -0.021113 11 H 11 1.4430 1.100 -2.842775 -3.340429 0.013111 12 H 12 1.4430 1.100 -4.118551 -2.571629 -0.928991 13 H 13 1.4430 1.100 -4.192241 -2.576722 0.834307 14 H 14 1.4430 1.100 -0.777463 2.126881 0.046886 15 C 15 1.9255 1.100 -3.411523 2.560302 -0.012582 16 H 16 1.4430 1.100 -3.432218 3.001690 0.985794 17 H 17 1.4430 1.100 -2.896507 3.264260 -0.667023 18 H 18 1.4430 1.100 -4.438525 2.465641 -0.355077 19 O 19 1.7500 1.100 -4.765098 0.088826 -0.063999 20 H 20 1.4430 1.100 -5.136620 -0.793864 -0.064918 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21855 LenP2D= 43349. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.02D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 5.46D-07 NBFU= 600 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000509 0.000125 -0.000210 Ang= -0.06 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9187500. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 1749. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1074 10. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 1749. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1446 1132. Error on total polarization charges = 0.02530 SCF Done: E(RwB97XD) = -999.352539719 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21855 LenP2D= 43349. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.000525311 0.000813938 0.000558017 2 17 -0.000046786 -0.000328380 0.000086332 3 6 -0.001074146 -0.001929348 -0.001009307 4 6 -0.000129554 0.000088433 -0.000031832 5 6 -0.000458569 0.000818734 0.000410820 6 6 0.000228422 0.000466799 -0.000548002 7 6 0.000643879 0.000368000 0.000378374 8 6 0.000397793 0.001077062 0.001243393 9 1 -0.000375531 -0.000523345 -0.000511243 10 6 0.000692412 0.001631133 -0.000609942 11 1 -0.000962888 -0.000518506 -0.000100424 12 1 0.000369395 0.000031938 0.000440310 13 1 -0.000037747 -0.000886070 0.000350898 14 1 -0.000132871 0.000372396 0.000229164 15 6 -0.000491188 -0.000753061 -0.000251837 16 1 -0.000177674 0.000582266 -0.000386658 17 1 0.000491910 0.000198380 0.000045194 18 1 -0.000183485 0.000206429 0.000047603 19 8 0.000598899 -0.001535066 -0.000582450 20 1 0.000122417 -0.000181731 0.000241591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001929348 RMS 0.000635399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002093156 RMS 0.000497566 Search for a local minimum. Step number 15 out of a maximum of 101 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 13 14 15 DE= -3.11D-04 DEPred=-1.96D-04 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 2.8541D+00 1.0700D+00 Trust test= 1.59D+00 RLast= 3.57D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00020 0.00494 0.00636 0.01366 0.01569 Eigenvalues --- 0.01964 0.02051 0.02131 0.02141 0.02200 Eigenvalues --- 0.02257 0.02337 0.06786 0.06959 0.07000 Eigenvalues --- 0.07260 0.08501 0.11460 0.14330 0.15652 Eigenvalues --- 0.15997 0.16002 0.16009 0.16016 0.16096 Eigenvalues --- 0.16141 0.16822 0.17143 0.19701 0.22652 Eigenvalues --- 0.23550 0.24431 0.24991 0.25836 0.26956 Eigenvalues --- 0.28444 0.29383 0.32266 0.37213 0.37243 Eigenvalues --- 0.37292 0.37683 0.40916 0.42598 0.44418 Eigenvalues --- 0.44833 0.45388 0.46757 0.47657 0.48787 Eigenvalues --- 0.51478 0.52336 0.55544 0.55978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-8.51217170D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.23568 -1.40766 -0.82802 Iteration 1 RMS(Cart)= 0.11341604 RMS(Int)= 0.28838056 Iteration 2 RMS(Cart)= 0.08315257 RMS(Int)= 0.23516277 Iteration 3 RMS(Cart)= 0.06959757 RMS(Int)= 0.18378828 Iteration 4 RMS(Cart)= 0.06947224 RMS(Int)= 0.13247522 Iteration 5 RMS(Cart)= 0.06946528 RMS(Int)= 0.08122030 Iteration 6 RMS(Cart)= 0.06946327 RMS(Int)= 0.03030065 Iteration 7 RMS(Cart)= 0.04050708 RMS(Int)= 0.00222516 Iteration 8 RMS(Cart)= 0.00226790 RMS(Int)= 0.00042869 Iteration 9 RMS(Cart)= 0.00000539 RMS(Int)= 0.00042867 Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50354 0.00017 0.09385 0.14582 0.23967 4.74321 R2 3.89648 0.00046 -0.01950 -0.01687 -0.03636 3.86012 R3 2.63163 -0.00028 0.00644 0.01008 0.01667 2.64830 R4 2.62949 0.00084 -0.00662 -0.01007 -0.01666 2.61283 R5 2.62892 -0.00013 -0.00060 -0.00376 -0.00424 2.62469 R6 2.04938 -0.00042 -0.00130 -0.00267 -0.00397 2.04541 R7 2.63533 -0.00123 0.00209 0.00081 0.00287 2.63819 R8 2.84064 0.00041 -0.00363 -0.00693 -0.01055 2.83009 R9 2.63930 0.00077 -0.00445 -0.00532 -0.00992 2.62938 R10 2.57835 -0.00104 0.00445 -0.00019 0.00427 2.58262 R11 2.62622 0.00002 0.00297 0.00607 0.00891 2.63513 R12 2.84072 0.00026 -0.01007 -0.01082 -0.02089 2.81983 R13 2.04978 -0.00082 -0.00147 0.00243 0.00096 2.05074 R14 2.05843 -0.00087 -0.00344 -0.00087 -0.00430 2.05412 R15 2.06693 -0.00018 -0.00786 -0.00604 -0.01390 2.05303 R16 2.06937 -0.00079 -0.00012 0.00484 0.00473 2.07409 R17 2.06318 0.00013 -0.00063 0.00225 0.00162 2.06481 R18 2.06066 -0.00023 -0.00326 -0.00471 -0.00798 2.05268 R19 2.05363 0.00023 -0.00042 0.00289 0.00247 2.05611 R20 1.80977 -0.00015 -0.00047 -0.00105 -0.00153 1.80824 A1 2.09261 0.00114 -0.02169 -0.03343 -0.05563 2.03698 A2 2.13193 -0.00130 0.01424 0.02432 0.03766 2.16959 A3 2.05669 0.00017 0.00557 0.00799 0.01309 2.06978 A4 2.13529 -0.00014 -0.00643 -0.00727 -0.01351 2.12178 A5 2.09947 -0.00003 0.00270 0.00287 0.00547 2.10494 A6 2.04841 0.00016 0.00374 0.00441 0.00805 2.05646 A7 2.06040 0.00014 0.00220 0.00042 0.00213 2.06253 A8 2.10043 0.00061 0.01109 0.02400 0.03448 2.13490 A9 2.12236 -0.00074 -0.01325 -0.02452 -0.03826 2.08410 A10 2.11764 0.00057 0.00011 0.00420 0.00397 2.12161 A11 2.05498 -0.00209 0.00011 -0.01334 -0.01319 2.04179 A12 2.11056 0.00153 -0.00018 0.00915 0.00902 2.11958 A13 2.06995 -0.00056 0.00134 -0.00097 0.00003 2.06997 A14 2.10089 0.00022 -0.00266 -0.00005 -0.00260 2.09830 A15 2.11232 0.00034 0.00135 0.00111 0.00257 2.11489 A16 2.12637 -0.00018 -0.00268 -0.00428 -0.00712 2.11925 A17 2.10152 0.00002 0.00389 0.00556 0.00952 2.11104 A18 2.05524 0.00016 -0.00123 -0.00120 -0.00237 2.05287 A19 1.93174 0.00008 0.00829 0.01080 0.01889 1.95063 A20 1.95119 0.00010 0.00369 0.00618 0.00968 1.96088 A21 1.95633 -0.00060 0.00174 -0.00138 0.00033 1.95666 A22 1.87923 -0.00047 0.00567 0.00103 0.00637 1.88560 A23 1.86553 0.00055 -0.00562 -0.00220 -0.00785 1.85768 A24 1.87572 0.00037 -0.01446 -0.01536 -0.02983 1.84589 A25 1.93405 0.00008 0.00852 0.01274 0.02110 1.95516 A26 1.93095 -0.00036 0.00826 0.00902 0.01709 1.94804 A27 1.95307 -0.00019 -0.00370 -0.00642 -0.01009 1.94299 A28 1.87210 0.00030 -0.00416 -0.00032 -0.00484 1.86726 A29 1.88125 -0.00013 -0.00937 -0.02137 -0.03069 1.85057 A30 1.88959 0.00034 -0.00012 0.00575 0.00564 1.89523 A31 1.92601 -0.00046 0.00377 0.00021 0.00399 1.93000 A32 3.13433 -0.00095 0.07715 0.10967 0.18682 3.32115 A33 3.13916 0.00002 0.01348 0.05282 0.06630 3.20546 D1 3.07563 0.00017 -0.02436 0.00272 -0.02002 3.05561 D2 -0.05910 0.00023 -0.02635 0.00251 -0.02265 -0.08175 D3 -0.00021 -0.00002 0.01405 0.02054 0.03412 0.03390 D4 -3.13494 0.00004 0.01206 0.02033 0.03148 -3.10346 D5 -3.06864 -0.00037 0.03787 0.01033 0.04959 -3.01905 D6 0.06123 -0.00020 0.03519 0.01755 0.05388 0.11511 D7 0.00562 -0.00008 -0.00251 -0.01025 -0.01278 -0.00716 D8 3.13550 0.00009 -0.00518 -0.00303 -0.00849 3.12700 D9 -0.00584 0.00012 -0.00793 -0.00188 -0.00934 -0.01518 D10 3.13297 0.00008 -0.02781 -0.03985 -0.06871 3.06427 D11 3.12908 0.00005 -0.00600 -0.00169 -0.00678 3.12230 D12 -0.01529 0.00001 -0.02587 -0.03965 -0.06615 -0.08144 D13 0.00678 -0.00012 -0.00998 -0.02784 -0.03771 -0.03093 D14 -3.13452 -0.00011 -0.02279 -0.03731 -0.05971 3.08895 D15 -3.13200 -0.00008 0.01026 0.01055 0.01976 -3.11224 D16 0.00989 -0.00007 -0.00255 0.00108 -0.00224 0.00764 D17 -1.35659 -0.00049 -0.34608 -0.95019 -1.29641 -2.65300 D18 0.71760 -0.00030 -0.34060 -0.93666 -1.27709 -0.55949 D19 2.82633 -0.00024 -0.33754 -0.92743 -1.26493 1.56140 D20 1.78213 -0.00053 -0.36675 -0.98948 -1.35642 0.42571 D21 -2.42687 -0.00034 -0.36126 -0.97595 -1.33709 2.51922 D22 -0.31814 -0.00029 -0.35821 -0.96673 -1.32494 -1.64308 D23 -0.00169 0.00003 0.02090 0.03767 0.05827 0.05659 D24 -3.13492 0.00000 0.01784 0.02394 0.04177 -3.09315 D25 3.13961 0.00002 0.03410 0.04743 0.08125 -3.06233 D26 0.00637 -0.00001 0.03105 0.03371 0.06475 0.07112 D27 -3.13153 -0.00018 0.02144 -0.10939 -0.08804 3.06361 D28 0.01035 -0.00017 0.00870 -0.11882 -0.11002 -0.09967 D29 -0.00471 0.00007 -0.01448 -0.01809 -0.03228 -0.03699 D30 -3.13488 -0.00009 -0.01190 -0.02516 -0.03651 3.11180 D31 3.12847 0.00010 -0.01143 -0.00427 -0.01564 3.11283 D32 -0.00170 -0.00006 -0.00885 -0.01135 -0.01987 -0.02157 D33 -3.13459 -0.00025 -0.10463 -0.20145 -0.30610 2.84250 D34 1.05374 0.00022 -0.11982 -0.21423 -0.33430 0.71944 D35 -1.05367 0.00010 -0.10499 -0.19783 -0.30295 -1.35661 D36 0.01557 -0.00028 -0.10776 -0.21550 -0.32302 -0.30745 D37 -2.07929 0.00019 -0.12295 -0.22828 -0.35122 -2.43051 D38 2.09649 0.00007 -0.10812 -0.21188 -0.31986 1.77663 Item Value Threshold Converged? Maximum Force 0.002093 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 1.879868 0.001800 NO RMS Displacement 0.437105 0.001200 NO Predicted change in Energy=-1.496577D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.669681 4.942978 -0.195556 2 17 0 4.438682 4.075886 1.359715 3 6 0 1.362344 5.987609 -1.366955 4 6 0 0.586834 5.241846 -2.264953 5 6 0 -0.403964 5.835018 -3.036689 6 6 0 -0.626826 7.204714 -2.884109 7 6 0 0.089972 7.960873 -1.961918 8 6 0 1.097646 7.337430 -1.226792 9 1 0 1.665488 7.948445 -0.532613 10 6 0 -0.215145 9.410138 -1.779784 11 1 0 0.193757 9.794172 -0.848722 12 1 0 -1.282691 9.611622 -1.786777 13 1 0 0.209734 10.025836 -2.582928 14 1 0 0.742500 4.176327 -2.374462 15 6 0 -1.176280 5.074934 -4.070449 16 1 0 -1.526231 5.722034 -4.878335 17 1 0 -0.573554 4.295069 -4.526996 18 1 0 -2.067158 4.619341 -3.643116 19 8 0 -1.562991 7.775372 -3.700018 20 1 0 -1.691315 8.695882 -3.472386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.509996 0.000000 3 C 2.042685 4.533572 0.000000 4 C 2.951268 5.416126 1.401421 0.000000 5 C 4.279610 6.773044 2.435393 1.388923 0.000000 6 C 4.817751 7.311565 2.782067 2.389388 1.396071 7 C 4.345414 6.711010 2.422123 2.780613 2.432769 8 C 3.044363 5.337623 1.382652 2.393780 2.790663 9 H 3.186667 5.125253 2.152417 3.389717 3.875513 10 C 5.548650 7.743953 3.791121 4.272378 3.794331 11 H 5.485519 7.456231 4.015480 4.783712 4.562825 12 H 6.320560 8.560310 4.506210 4.776895 4.073964 13 H 6.130769 8.296406 4.371999 4.809353 4.259751 14 H 3.008224 5.255086 2.163336 1.082384 2.122305 15 C 5.461101 7.874806 3.819223 2.529079 1.497618 16 H 6.335695 8.786539 4.554579 3.394906 2.159609 17 H 5.449746 7.734592 4.074096 2.712881 2.149702 18 H 5.867543 8.224939 4.337574 3.054589 2.147519 19 O 6.182170 8.677971 4.146910 3.619380 2.355488 20 H 6.621193 9.070305 4.592648 4.310246 3.167278 6 7 8 9 10 6 C 0.000000 7 C 1.391406 0.000000 8 C 2.395436 1.394452 0.000000 9 H 3.367102 2.127280 1.085204 0.000000 10 C 2.500582 1.492192 2.515022 2.688636 0.000000 11 H 3.394326 2.147315 2.644907 2.381728 1.086996 12 H 2.725345 2.154032 3.339391 3.609826 1.086416 13 H 2.957917 2.159645 3.139270 3.261682 1.097563 14 H 3.362428 3.862483 3.381694 4.298045 5.353831 15 C 2.499053 3.791825 4.286725 5.371126 4.996490 16 H 2.642765 4.016217 4.777866 5.833462 4.992201 17 H 3.341848 4.523053 4.789595 5.857949 5.817178 18 H 3.055291 4.318040 4.821059 5.889890 5.463853 19 O 1.366662 2.405762 3.658911 4.526090 2.859449 20 H 1.924263 2.448415 3.829671 4.524274 2.356722 11 12 13 14 15 11 H 0.000000 12 H 1.758741 0.000000 13 H 1.749684 1.741482 0.000000 14 H 5.847152 5.830027 5.877419 0.000000 15 C 5.876030 5.080160 5.352119 2.713960 0.000000 16 H 5.981509 4.974529 5.177372 3.715606 1.092650 17 H 6.660226 6.023074 6.102019 2.525767 1.086234 18 H 6.300734 5.383703 5.961411 3.114470 1.088045 19 O 3.910449 2.666623 3.074903 4.474988 2.753022 20 H 3.412235 1.961334 2.484733 5.249312 3.705969 16 17 18 19 20 16 H 0.000000 17 H 1.751360 0.000000 18 H 1.741924 1.765573 0.000000 19 O 2.367695 3.711521 3.196554 0.000000 20 H 3.293588 4.661411 4.097389 0.956882 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.428317 0.074570 -0.005196 2 17 0 3.920254 -0.225954 -0.008809 3 6 0 -0.608539 -0.044406 0.092919 4 6 0 -1.314404 1.164010 0.018995 5 6 0 -2.702284 1.193847 -0.025820 6 6 0 -3.388461 -0.021898 -0.013959 7 6 0 -2.713886 -1.238707 0.004370 8 6 0 -1.321525 -1.228979 0.080102 9 1 0 -0.813235 -2.186870 0.121985 10 6 0 -3.475781 -2.520752 -0.045749 11 1 0 -2.839320 -3.357239 -0.322815 12 1 0 -4.304405 -2.481731 -0.747290 13 1 0 -3.919046 -2.776078 0.925318 14 1 0 -0.787552 2.109104 -0.008919 15 6 0 -3.476653 2.475589 -0.007133 16 1 0 -4.469183 2.348261 0.431681 17 1 0 -2.969188 3.241234 0.572669 18 1 0 -3.639654 2.854108 -1.014106 19 8 0 -4.753729 0.036726 0.005280 20 1 0 -5.129026 -0.841234 -0.057650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7692754 0.2461932 0.2167381 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 753.7867378856 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 753.7738349314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.428317 0.074570 -0.005196 2 Cl 2 1.9735 1.100 3.920254 -0.225954 -0.008809 3 C 3 1.9255 1.100 -0.608539 -0.044406 0.092919 4 C 4 1.9255 1.100 -1.314404 1.164010 0.018995 5 C 5 1.9255 1.100 -2.702284 1.193847 -0.025820 6 C 6 1.9255 1.100 -3.388461 -0.021898 -0.013959 7 C 7 1.9255 1.100 -2.713886 -1.238707 0.004370 8 C 8 1.9255 1.100 -1.321525 -1.228979 0.080102 9 H 9 1.4430 1.100 -0.813235 -2.186870 0.121985 10 C 10 1.9255 1.100 -3.475781 -2.520752 -0.045749 11 H 11 1.4430 1.100 -2.839320 -3.357239 -0.322815 12 H 12 1.4430 1.100 -4.304405 -2.481731 -0.747290 13 H 13 1.4430 1.100 -3.919046 -2.776078 0.925318 14 H 14 1.4430 1.100 -0.787552 2.109104 -0.008919 15 C 15 1.9255 1.100 -3.476653 2.475589 -0.007133 16 H 16 1.4430 1.100 -4.469183 2.348261 0.431681 17 H 17 1.4430 1.100 -2.969188 3.241234 0.572669 18 H 18 1.4430 1.100 -3.639654 2.854108 -1.014106 19 O 19 1.7500 1.100 -4.753729 0.036726 0.005280 20 H 20 1.4430 1.100 -5.129026 -0.841234 -0.057650 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21846 LenP2D= 43352. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.07D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 6.61D-07 NBFU= 600 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004710 0.000899 -0.002842 Ang= -0.64 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9240075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1469 1148. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 1746. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 924 873. Error on total polarization charges = 0.02620 SCF Done: E(RwB97XD) = -999.345990143 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21846 LenP2D= 43352. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.021418566 -0.000995370 0.017508920 2 17 -0.012692821 0.003638301 -0.010793043 3 6 -0.010540422 -0.013835502 -0.006605486 4 6 -0.001928402 0.006619545 0.000332585 5 6 0.003963508 0.004860094 -0.005505264 6 6 -0.001031097 0.000267004 -0.001984207 7 6 0.002939679 -0.003032491 0.001289208 8 6 -0.001555674 0.005319236 0.001760716 9 1 -0.000930445 -0.001403973 0.000103602 10 6 0.005448326 0.009680441 -0.005450963 11 1 -0.000697954 -0.000975315 0.001503811 12 1 -0.004346845 0.000421929 0.003919592 13 1 0.000110811 -0.002483609 0.000672172 14 1 0.000974335 -0.000152496 -0.001002198 15 6 -0.003967897 0.000007794 -0.005496387 16 1 0.002301173 -0.000139326 0.003098882 17 1 0.001322697 -0.003142256 0.002058493 18 1 -0.001570963 -0.002584447 0.001551045 19 8 -0.000275492 -0.002918186 0.003102118 20 1 0.001058917 0.000848625 -0.000063595 ------------------------------------------------------------------- Cartesian Forces: Max 0.021418566 RMS 0.005612510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016889040 RMS 0.003335335 Search for a local minimum. Step number 16 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 16 15 DE= 6.55D-03 DEPred=-1.50D-03 R=-4.38D+00 Trust test=-4.38D+00 RLast= 3.33D+00 DXMaxT set to 8.49D-01 ITU= -1 1 1 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85413. Iteration 1 RMS(Cart)= 0.11076184 RMS(Int)= 0.23755566 Iteration 2 RMS(Cart)= 0.07593704 RMS(Int)= 0.18526546 Iteration 3 RMS(Cart)= 0.06971963 RMS(Int)= 0.13392791 Iteration 4 RMS(Cart)= 0.06970541 RMS(Int)= 0.08266928 Iteration 5 RMS(Cart)= 0.06970630 RMS(Int)= 0.03172438 Iteration 6 RMS(Cart)= 0.04258567 RMS(Int)= 0.00240691 Iteration 7 RMS(Cart)= 0.00249589 RMS(Int)= 0.00004833 Iteration 8 RMS(Cart)= 0.00000630 RMS(Int)= 0.00004808 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74321 -0.01689 -0.20471 0.00000 -0.20471 4.53850 R2 3.86012 0.00809 0.03106 0.00000 0.03106 3.89117 R3 2.64830 -0.00361 -0.01424 0.00000 -0.01426 2.63404 R4 2.61283 0.00388 0.01423 0.00000 0.01423 2.62706 R5 2.62469 -0.00083 0.00362 0.00000 0.00361 2.62829 R6 2.04541 0.00037 0.00339 0.00000 0.00339 2.04880 R7 2.63819 0.00209 -0.00245 0.00000 -0.00245 2.63575 R8 2.83009 0.00312 0.00901 0.00000 0.00901 2.83910 R9 2.62938 0.00380 0.00848 0.00000 0.00849 2.63787 R10 2.58262 -0.00321 -0.00364 0.00000 -0.00364 2.57897 R11 2.63513 -0.00190 -0.00761 0.00000 -0.00760 2.62753 R12 2.81983 0.00643 0.01784 0.00000 0.01784 2.83768 R13 2.05074 -0.00121 -0.00082 0.00000 -0.00082 2.04992 R14 2.05412 0.00068 0.00368 0.00000 0.00368 2.05780 R15 2.05303 0.00434 0.01188 0.00000 0.01188 2.06490 R16 2.07409 -0.00186 -0.00404 0.00000 -0.00404 2.07006 R17 2.06481 -0.00312 -0.00139 0.00000 -0.00139 2.06342 R18 2.05268 0.00212 0.00681 0.00000 0.00681 2.05950 R19 2.05611 0.00299 -0.00211 0.00000 -0.00211 2.05399 R20 1.80824 0.00066 0.00130 0.00000 0.00130 1.80955 A1 2.03698 0.01018 0.04751 0.00000 0.04756 2.08455 A2 2.16959 -0.00850 -0.03217 0.00000 -0.03209 2.13750 A3 2.06978 -0.00147 -0.01118 0.00000 -0.01113 2.05865 A4 2.12178 0.00234 0.01154 0.00000 0.01152 2.13330 A5 2.10494 -0.00120 -0.00467 0.00000 -0.00466 2.10028 A6 2.05646 -0.00115 -0.00688 0.00000 -0.00687 2.04959 A7 2.06253 -0.00070 -0.00182 0.00000 -0.00176 2.06077 A8 2.13490 -0.00604 -0.02945 0.00000 -0.02938 2.10552 A9 2.08410 0.00681 0.03268 0.00000 0.03274 2.11684 A10 2.12161 -0.00020 -0.00339 0.00000 -0.00335 2.11826 A11 2.04179 0.00008 0.01127 0.00000 0.01126 2.05305 A12 2.11958 0.00012 -0.00770 0.00000 -0.00771 2.11187 A13 2.06997 -0.00160 -0.00002 0.00000 0.00002 2.06999 A14 2.09830 0.00405 0.00222 0.00000 0.00220 2.10050 A15 2.11489 -0.00245 -0.00219 0.00000 -0.00221 2.11268 A16 2.11925 0.00167 0.00608 0.00000 0.00610 2.12536 A17 2.11104 -0.00150 -0.00813 0.00000 -0.00814 2.10290 A18 2.05287 -0.00018 0.00202 0.00000 0.00201 2.05488 A19 1.95063 -0.00171 -0.01613 0.00000 -0.01611 1.93452 A20 1.96088 0.00070 -0.00827 0.00000 -0.00825 1.95262 A21 1.95666 -0.00146 -0.00029 0.00000 -0.00028 1.95638 A22 1.88560 -0.00141 -0.00544 0.00000 -0.00541 1.88020 A23 1.85768 0.00187 0.00670 0.00000 0.00671 1.86439 A24 1.84589 0.00225 0.02547 0.00000 0.02548 1.87137 A25 1.95516 -0.00216 -0.01803 0.00000 -0.01801 1.93715 A26 1.94804 -0.00180 -0.01460 0.00000 -0.01458 1.93346 A27 1.94299 0.00043 0.00861 0.00000 0.00861 1.95160 A28 1.86726 0.00277 0.00413 0.00000 0.00418 1.87144 A29 1.85057 0.00187 0.02621 0.00000 0.02620 1.87677 A30 1.89523 -0.00084 -0.00482 0.00000 -0.00482 1.89041 A31 1.93000 -0.00109 -0.00341 0.00000 -0.00341 1.92659 A32 3.32115 -0.01053 -0.15957 0.00000 -0.15957 3.16158 A33 3.20546 -0.00183 -0.05663 0.00000 -0.05663 3.14883 D1 3.05561 0.00044 0.01710 0.00000 0.01692 3.07254 D2 -0.08175 0.00046 0.01935 0.00000 0.01922 -0.06253 D3 0.03390 -0.00073 -0.02914 0.00000 -0.02909 0.00482 D4 -3.10346 -0.00071 -0.02689 0.00000 -0.02679 -3.13025 D5 -3.01905 -0.00236 -0.04236 0.00000 -0.04251 -3.06157 D6 0.11511 -0.00201 -0.04602 0.00000 -0.04615 0.06896 D7 -0.00716 0.00034 0.01092 0.00000 0.01092 0.00376 D8 3.12700 0.00069 0.00725 0.00000 0.00728 3.13429 D9 -0.01518 0.00033 0.00798 0.00000 0.00792 -0.00726 D10 3.06427 0.00198 0.05868 0.00000 0.05881 3.12308 D11 3.12230 0.00031 0.00579 0.00000 0.00569 3.12799 D12 -0.08144 0.00196 0.05650 0.00000 0.05657 -0.02486 D13 -0.03093 0.00049 0.03221 0.00000 0.03220 0.00127 D14 3.08895 0.00094 0.05100 0.00000 0.05095 3.13991 D15 -3.11224 -0.00065 -0.01688 0.00000 -0.01675 -3.12899 D16 0.00764 -0.00019 0.00192 0.00000 0.00201 0.00965 D17 -2.65300 0.00001 1.10730 0.00000 1.10731 -1.54568 D18 -0.55949 0.00082 1.09079 0.00000 1.09077 0.53128 D19 1.56140 -0.00122 1.08041 0.00000 1.08041 2.64180 D20 0.42571 0.00141 1.15855 0.00000 1.15858 1.58429 D21 2.51922 0.00222 1.14205 0.00000 1.14204 -2.62193 D22 -1.64308 0.00018 1.13167 0.00000 1.13167 -0.51141 D23 0.05659 -0.00098 -0.04977 0.00000 -0.04974 0.00685 D24 -3.09315 -0.00098 -0.03568 0.00000 -0.03568 -3.12883 D25 -3.06233 -0.00145 -0.06940 0.00000 -0.06937 -3.13169 D26 0.07112 -0.00145 -0.05531 0.00000 -0.05531 0.01582 D27 3.06361 0.00061 0.07520 0.00000 0.07521 3.13883 D28 -0.09967 0.00105 0.09397 0.00000 0.09396 -0.00571 D29 -0.03699 0.00054 0.02757 0.00000 0.02753 -0.00945 D30 3.11180 0.00020 0.03118 0.00000 0.03112 -3.14027 D31 3.11283 0.00050 0.01336 0.00000 0.01335 3.12618 D32 -0.02157 0.00017 0.01697 0.00000 0.01693 -0.00464 D33 2.84250 -0.00020 0.26145 0.00000 0.26145 3.10395 D34 0.71944 0.00236 0.28554 0.00000 0.28556 1.00501 D35 -1.35661 0.00000 0.25875 0.00000 0.25877 -1.09784 D36 -0.30745 -0.00019 0.27590 0.00000 0.27587 -0.03158 D37 -2.43051 0.00237 0.29999 0.00000 0.29999 -2.13052 D38 1.77663 0.00001 0.27320 0.00000 0.27319 2.04981 Item Value Threshold Converged? Maximum Force 0.016889 0.000450 NO RMS Force 0.003335 0.000300 NO Maximum Displacement 1.680819 0.001800 NO RMS Displacement 0.379356 0.001200 NO Predicted change in Energy=-2.813901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.777614 5.041903 -0.223894 2 17 0 4.427363 3.956965 1.143312 3 6 0 1.378541 6.009748 -1.384000 4 6 0 0.639796 5.282417 -2.315739 5 6 0 -0.374687 5.859942 -3.071848 6 6 0 -0.654266 7.211669 -2.871662 7 6 0 0.058968 7.971373 -1.942853 8 6 0 1.071427 7.355120 -1.215903 9 1 0 1.615760 7.958250 -0.497108 10 6 0 -0.272120 9.421096 -1.734080 11 1 0 0.350749 9.851937 -0.951645 12 1 0 -1.316067 9.562647 -1.444026 13 1 0 -0.103004 10.016602 -2.637812 14 1 0 0.839695 4.228114 -2.470435 15 6 0 -1.132681 5.047919 -4.083399 16 1 0 -0.636780 5.072793 -5.055892 17 1 0 -1.189562 4.003661 -3.776743 18 1 0 -2.144924 5.418639 -4.222473 19 8 0 -1.650034 7.769594 -3.619767 20 1 0 -1.755306 8.695135 -3.397877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.401670 0.000000 3 C 2.059120 4.460554 0.000000 4 C 3.000654 5.297879 1.393877 0.000000 5 C 4.326318 6.666977 2.438254 1.390831 0.000000 6 C 4.847304 7.248177 2.791067 2.388652 1.394777 7 C 4.350592 6.687508 2.429313 2.776129 2.433275 8 C 3.040745 5.326881 1.390181 2.385801 2.787712 9 H 3.151132 5.158137 2.153953 3.379351 3.872217 10 C 5.546068 7.760235 3.805855 4.277684 3.805517 11 H 5.436517 7.467149 4.000713 4.777532 4.577940 12 H 6.219652 8.432377 4.459552 4.785985 4.152833 13 H 6.234789 8.458152 4.452180 4.802915 4.188081 14 H 3.076479 5.099417 2.155207 1.084180 2.121152 15 C 5.494198 7.708617 3.810263 2.514216 1.502388 16 H 5.916692 8.082126 4.292109 3.030186 2.150519 17 H 5.425787 7.467193 4.042864 2.667639 2.146317 18 H 6.353104 8.609477 4.563019 3.377700 2.156948 19 O 6.210984 8.611494 4.155476 3.623515 2.360826 20 H 6.630810 9.016544 4.592168 4.307457 3.170288 6 7 8 9 10 6 C 0.000000 7 C 1.395901 0.000000 8 C 2.395857 1.390431 0.000000 9 H 3.368814 2.124607 1.084772 0.000000 10 C 2.514299 1.501633 2.518309 2.689630 0.000000 11 H 3.415777 2.145728 2.612145 2.322263 1.088941 12 H 2.828997 2.161412 3.259653 3.473665 1.092700 13 H 2.868140 2.166141 3.237993 3.431264 1.095426 14 H 3.360730 3.860035 3.377236 4.290713 5.361475 15 C 2.525668 3.814255 4.289965 5.374517 5.038307 16 H 3.057116 4.310087 4.782521 5.846565 5.484082 17 H 3.375948 4.545846 4.785630 5.853598 5.861977 18 H 2.694755 4.070658 4.809816 5.871176 5.071406 19 O 1.364733 2.402799 3.654682 4.522389 2.860406 20 H 1.920902 2.435676 3.814063 4.507943 2.344159 11 12 13 14 15 11 H 0.000000 12 H 1.761931 0.000000 13 H 1.753900 1.761454 0.000000 14 H 5.845783 5.844491 5.867137 0.000000 15 C 5.923430 5.232847 5.276151 2.676565 0.000000 16 H 6.376541 5.802224 5.529311 3.094843 1.091916 17 H 6.675032 6.029917 6.215564 2.423779 1.089839 18 H 6.048208 5.057625 5.274642 3.659910 1.086927 19 O 3.931686 2.839088 2.899411 4.479040 2.808936 20 H 3.428951 2.182440 2.248127 5.248663 3.762949 16 17 18 19 20 16 H 0.000000 17 H 1.756369 0.000000 18 H 1.757469 1.764526 0.000000 19 O 3.218987 3.797226 2.476925 0.000000 20 H 4.137811 4.740626 3.401057 0.957572 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.445925 -0.000277 0.008286 2 17 0 3.846686 -0.020254 -0.054685 3 6 0 -0.612031 -0.024135 0.073248 4 6 0 -1.312471 1.180491 0.039315 5 6 0 -2.701840 1.229757 -0.001158 6 6 0 -3.401260 0.023115 -0.016348 7 6 0 -2.735039 -1.203268 0.009637 8 6 0 -1.345515 -1.204992 0.059805 9 1 0 -0.842190 -2.165750 0.078217 10 6 0 -3.510391 -2.488803 -0.024004 11 1 0 -2.838923 -3.346001 -0.035672 12 1 0 -4.150275 -2.555355 -0.907244 13 1 0 -4.155899 -2.603679 0.853539 14 1 0 -0.778936 2.124305 0.037706 15 6 0 -3.421154 2.548702 -0.012999 16 1 0 -3.615890 2.897161 1.003335 17 1 0 -2.820278 3.312384 -0.506442 18 1 0 -4.377468 2.482713 -0.525367 19 8 0 -4.764201 0.081991 -0.054058 20 1 0 -5.136040 -0.800383 -0.063808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7679960 0.2471566 0.2174835 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.2982901758 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.2852927994 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.445925 -0.000277 0.008286 2 Cl 2 1.9735 1.100 3.846686 -0.020254 -0.054685 3 C 3 1.9255 1.100 -0.612031 -0.024135 0.073248 4 C 4 1.9255 1.100 -1.312471 1.180491 0.039315 5 C 5 1.9255 1.100 -2.701840 1.229757 -0.001158 6 C 6 1.9255 1.100 -3.401260 0.023115 -0.016348 7 C 7 1.9255 1.100 -2.735039 -1.203268 0.009637 8 C 8 1.9255 1.100 -1.345515 -1.204992 0.059805 9 H 9 1.4430 1.100 -0.842190 -2.165750 0.078217 10 C 10 1.9255 1.100 -3.510391 -2.488803 -0.024004 11 H 11 1.4430 1.100 -2.838923 -3.346001 -0.035672 12 H 12 1.4430 1.100 -4.150275 -2.555355 -0.907244 13 H 13 1.4430 1.100 -4.155899 -2.603679 0.853539 14 H 14 1.4430 1.100 -0.778936 2.124305 0.037706 15 C 15 1.9255 1.100 -3.421154 2.548702 -0.012999 16 H 16 1.4430 1.100 -3.615890 2.897161 1.003335 17 H 17 1.4430 1.100 -2.820278 3.312384 -0.506442 18 H 18 1.4430 1.100 -4.377468 2.482713 -0.525367 19 O 19 1.7500 1.100 -4.764201 0.081991 -0.054058 20 H 20 1.4430 1.100 -5.136040 -0.800383 -0.063808 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21855 LenP2D= 43351. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.00D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 5.59D-07 NBFU= 600 Defaulting to unpruned grid for atomic number 80. Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000761 0.000204 -0.000363 Ang= -0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004484 -0.000847 0.002481 Ang= 0.60 deg. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9145548. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1740. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 1282 940. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1740. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 989 244. Error on total polarization charges = 0.02544 SCF Done: E(RwB97XD) = -999.352876039 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21855 LenP2D= 43351. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.003392479 -0.000064938 0.003227696 2 17 -0.001950291 0.000835552 -0.001831111 3 6 -0.002002106 -0.003261092 -0.001699172 4 6 -0.000531298 0.001046708 -0.000006686 5 6 -0.000079077 0.000254087 -0.000085242 6 6 0.000195811 0.001008517 -0.000706648 7 6 0.000798463 -0.000181350 0.000302656 8 6 0.000342946 0.001375342 0.001370376 9 1 -0.000477611 -0.000673656 -0.000407054 10 6 0.001106947 0.002789549 -0.001478540 11 1 -0.000876873 -0.000591390 0.000110020 12 1 -0.000213622 0.000016999 0.001140334 13 1 -0.000019204 -0.001161846 0.000328178 14 1 -0.000071674 0.000359887 0.000201788 15 6 -0.000197693 -0.000989516 -0.000286948 16 1 -0.000259055 0.001005211 -0.000454074 17 1 0.000557321 0.000237872 0.000354223 18 1 -0.000676124 0.000413594 0.000021020 19 8 0.000776662 -0.002429101 -0.000303787 20 1 0.000183998 0.000009572 0.000202970 ------------------------------------------------------------------- Cartesian Forces: Max 0.003392479 RMS 0.001164073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002787604 RMS 0.000802900 Search for a local minimum. Step number 17 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 17 ITU= 0 -1 1 1 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00482 0.00659 0.01370 0.01569 Eigenvalues --- 0.01966 0.02055 0.02122 0.02149 0.02199 Eigenvalues --- 0.02296 0.02330 0.06787 0.06925 0.07010 Eigenvalues --- 0.07232 0.08541 0.11390 0.14557 0.15812 Eigenvalues --- 0.15997 0.16002 0.16011 0.16014 0.16098 Eigenvalues --- 0.16145 0.16822 0.17723 0.19878 0.22849 Eigenvalues --- 0.23539 0.24417 0.25148 0.25828 0.26851 Eigenvalues --- 0.28548 0.30871 0.34477 0.37226 0.37246 Eigenvalues --- 0.37375 0.37889 0.41253 0.42616 0.44526 Eigenvalues --- 0.45222 0.45765 0.47624 0.47928 0.48567 Eigenvalues --- 0.51479 0.53738 0.55589 0.56963 RFO step: Lambda=-4.42012036D-04 EMin= 2.95270129D-04 Quartic linear search produced a step of 0.89505. Iteration 1 RMS(Cart)= 0.07212038 RMS(Int)= 0.02767451 Iteration 2 RMS(Cart)= 0.03705676 RMS(Int)= 0.00182546 Iteration 3 RMS(Cart)= 0.00189545 RMS(Int)= 0.00001961 Iteration 4 RMS(Cart)= 0.00000374 RMS(Int)= 0.00001939 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.53850 -0.00276 0.03129 0.00802 0.03931 4.57781 R2 3.89117 0.00140 -0.00475 0.00114 -0.00360 3.88757 R3 2.63404 -0.00048 0.00216 -0.00019 0.00197 2.63602 R4 2.62706 0.00119 -0.00218 0.00187 -0.00031 2.62675 R5 2.62829 -0.00034 -0.00057 0.00025 -0.00032 2.62797 R6 2.04880 -0.00039 -0.00052 -0.00147 -0.00199 2.04682 R7 2.63575 -0.00134 0.00038 -0.00284 -0.00247 2.63328 R8 2.83910 0.00017 -0.00138 -0.00019 -0.00157 2.83754 R9 2.63787 0.00077 -0.00128 0.00055 -0.00073 2.63714 R10 2.57897 -0.00163 0.00056 -0.00048 0.00008 2.57905 R11 2.62753 0.00004 0.00118 0.00025 0.00143 2.62896 R12 2.83768 0.00104 -0.00273 -0.00058 -0.00331 2.83437 R13 2.04992 -0.00088 0.00012 -0.00200 -0.00188 2.04804 R14 2.05780 -0.00067 -0.00056 -0.00240 -0.00297 2.05483 R15 2.06490 0.00053 -0.00182 -0.00163 -0.00344 2.06146 R16 2.07006 -0.00091 0.00062 -0.00246 -0.00184 2.06822 R17 2.06342 0.00029 0.00021 0.00001 0.00022 2.06364 R18 2.05950 -0.00013 -0.00104 -0.00117 -0.00222 2.05728 R19 2.05399 0.00076 0.00032 0.00171 0.00203 2.05602 R20 1.80955 0.00002 -0.00020 -0.00001 -0.00021 1.80933 A1 2.08455 0.00230 -0.00722 0.00851 0.00128 2.08583 A2 2.13750 -0.00220 0.00499 -0.00998 -0.00501 2.13250 A3 2.05865 -0.00006 0.00175 0.00222 0.00396 2.06261 A4 2.13330 0.00004 -0.00178 -0.00325 -0.00503 2.12827 A5 2.10028 -0.00014 0.00072 0.00057 0.00130 2.10157 A6 2.04959 0.00010 0.00106 0.00267 0.00373 2.05333 A7 2.06077 0.00013 0.00033 0.00141 0.00172 2.06249 A8 2.10552 0.00108 0.00456 0.00709 0.01163 2.11715 A9 2.11684 -0.00121 -0.00494 -0.00852 -0.01347 2.10337 A10 2.11826 0.00073 0.00055 0.00260 0.00314 2.12139 A11 2.05305 -0.00279 -0.00173 -0.00868 -0.01040 2.04265 A12 2.11187 0.00206 0.00117 0.00607 0.00725 2.11912 A13 2.06999 -0.00083 0.00004 -0.00283 -0.00281 2.06718 A14 2.10050 0.00053 -0.00035 0.00095 0.00060 2.10110 A15 2.11268 0.00030 0.00032 0.00190 0.00222 2.11490 A16 2.12536 0.00000 -0.00091 -0.00013 -0.00106 2.12430 A17 2.10290 -0.00016 0.00123 -0.00021 0.00102 2.10391 A18 2.05488 0.00016 -0.00032 0.00041 0.00009 2.05497 A19 1.93452 -0.00014 0.00249 0.00080 0.00328 1.93780 A20 1.95262 0.00010 0.00128 -0.00008 0.00120 1.95382 A21 1.95638 -0.00081 0.00005 -0.00256 -0.00252 1.95386 A22 1.88020 -0.00058 0.00086 -0.00447 -0.00362 1.87658 A23 1.86439 0.00080 -0.00102 0.00570 0.00468 1.86907 A24 1.87137 0.00069 -0.00389 0.00077 -0.00313 1.86824 A25 1.93715 -0.00014 0.00277 0.00126 0.00402 1.94117 A26 1.93346 -0.00070 0.00225 -0.00029 0.00195 1.93541 A27 1.95160 -0.00019 -0.00132 -0.00358 -0.00490 1.94670 A28 1.87144 0.00072 -0.00059 0.00475 0.00413 1.87557 A29 1.87677 -0.00013 -0.00401 -0.00438 -0.00840 1.86837 A30 1.89041 0.00052 0.00074 0.00250 0.00324 1.89365 A31 1.92659 -0.00047 0.00052 -0.00075 -0.00023 1.92636 A32 3.16158 -0.00201 0.02439 0.00444 0.02883 3.19041 A33 3.14883 0.00054 0.00866 -0.00508 0.00358 3.15240 D1 3.07254 0.00039 -0.00277 0.01092 0.00818 3.08072 D2 -0.06253 0.00043 -0.00307 0.01177 0.00871 -0.05382 D3 0.00482 -0.00009 0.00450 0.00028 0.00475 0.00957 D4 -3.13025 -0.00005 0.00420 0.00112 0.00528 -3.12497 D5 -3.06157 -0.00076 0.00633 -0.01489 -0.00854 -3.07010 D6 0.06896 -0.00053 0.00692 -0.00813 -0.00119 0.06777 D7 0.00376 -0.00006 -0.00166 -0.00305 -0.00471 -0.00095 D8 3.13429 0.00017 -0.00108 0.00371 0.00264 3.13693 D9 -0.00726 0.00016 -0.00127 0.00372 0.00247 -0.00479 D10 3.12308 0.00015 -0.00886 0.00262 -0.00632 3.11676 D11 3.12799 0.00012 -0.00098 0.00289 0.00194 3.12993 D12 -0.02486 0.00011 -0.00857 0.00179 -0.00684 -0.03170 D13 0.00127 -0.00008 -0.00493 -0.00513 -0.01006 -0.00879 D14 3.13991 -0.00009 -0.00784 -0.00601 -0.01382 3.12609 D15 -3.12899 -0.00008 0.00269 -0.00413 -0.00152 -3.13051 D16 0.00965 -0.00009 -0.00021 -0.00501 -0.00527 0.00438 D17 -1.54568 -0.00068 -0.16925 -0.13542 -0.30469 -1.85037 D18 0.53128 -0.00033 -0.16676 -0.12885 -0.29560 0.23568 D19 2.64180 -0.00029 -0.16516 -0.12830 -0.29347 2.34834 D20 1.58429 -0.00068 -0.17708 -0.13649 -0.31357 1.27071 D21 -2.62193 -0.00033 -0.17459 -0.12992 -0.30449 -2.92642 D22 -0.51141 -0.00029 -0.17299 -0.12936 -0.30235 -0.81376 D23 0.00685 -0.00007 0.00764 0.00252 0.01014 0.01698 D24 -3.12883 -0.00014 0.00545 0.00059 0.00604 -3.12278 D25 -3.13169 -0.00005 0.01064 0.00346 0.01409 -3.11761 D26 0.01582 -0.00012 0.00845 0.00153 0.00999 0.02581 D27 3.13883 -0.00005 -0.01148 -0.05031 -0.06181 3.07702 D28 -0.00571 -0.00007 -0.01438 -0.05120 -0.06556 -0.07127 D29 -0.00945 0.00015 -0.00425 0.00170 -0.00253 -0.01198 D30 -3.14027 -0.00008 -0.00482 -0.00488 -0.00969 3.13323 D31 3.12618 0.00021 -0.00205 0.00364 0.00159 3.12777 D32 -0.00464 -0.00001 -0.00263 -0.00295 -0.00557 -0.01020 D33 3.10395 -0.00022 -0.03996 -0.00616 -0.04612 3.05783 D34 1.00501 0.00054 -0.04362 -0.00096 -0.04459 0.96042 D35 -1.09784 0.00015 -0.03954 -0.00009 -0.03963 -1.13748 D36 -0.03158 -0.00029 -0.04220 -0.00812 -0.05031 -0.08189 D37 -2.13052 0.00048 -0.04586 -0.00292 -0.04878 -2.17930 D38 2.04981 0.00009 -0.04178 -0.00205 -0.04382 2.00599 Item Value Threshold Converged? Maximum Force 0.002788 0.000450 NO RMS Force 0.000803 0.000300 NO Maximum Displacement 0.467888 0.001800 NO RMS Displacement 0.105362 0.001200 NO Predicted change in Energy=-5.345885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.759765 5.030467 -0.206776 2 17 0 4.435874 4.001029 1.207187 3 6 0 1.366296 5.995291 -1.372744 4 6 0 0.624511 5.265929 -2.302040 5 6 0 -0.379228 5.852261 -3.065368 6 6 0 -0.640979 7.208083 -2.878300 7 6 0 0.068927 7.967030 -1.946909 8 6 0 1.071601 7.344018 -1.210770 9 1 0 1.621026 7.945930 -0.496339 10 6 0 -0.250769 9.419132 -1.749816 11 1 0 0.332318 9.839791 -0.934076 12 1 0 -1.304505 9.576444 -1.515489 13 1 0 -0.028813 10.011727 -2.642786 14 1 0 0.813345 4.209203 -2.446396 15 6 0 -1.147621 5.060902 -4.084193 16 1 0 -0.840897 5.320388 -5.099637 17 1 0 -0.978524 3.993284 -3.954612 18 1 0 -2.216483 5.251991 -4.015156 19 8 0 -1.617803 7.763896 -3.652570 20 1 0 -1.757559 8.678727 -3.407052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.422473 0.000000 3 C 2.057212 4.478329 0.000000 4 C 3.000815 5.333024 1.394921 0.000000 5 C 4.324369 6.698283 2.435629 1.390663 0.000000 6 C 4.841912 7.262977 2.786883 2.388619 1.393471 7 C 4.346501 6.689373 2.429112 2.780420 2.433935 8 C 3.034868 5.323573 1.390017 2.389396 2.787432 9 H 3.143326 5.136888 2.153594 3.381716 3.870966 10 C 5.541179 7.750118 3.805229 4.280205 3.803912 11 H 5.436088 7.450860 4.005211 4.782981 4.577018 12 H 6.236740 8.452820 4.469700 4.787515 4.138575 13 H 6.206711 8.419276 4.437465 4.802659 4.195536 14 H 3.078787 5.149245 2.156060 1.083129 2.122497 15 C 5.504813 7.765144 3.813767 2.521618 1.501560 16 H 6.081851 8.328328 4.383711 3.158628 2.152737 17 H 5.394148 7.480638 4.021474 2.630654 2.146091 18 H 6.270238 8.549364 4.513440 3.317560 2.153585 19 O 6.205501 8.626901 4.150954 3.618251 2.352281 20 H 6.630067 9.029434 4.593225 4.306100 3.163140 6 7 8 9 10 6 C 0.000000 7 C 1.395513 0.000000 8 C 2.394173 1.391186 0.000000 9 H 3.366722 2.124525 1.083779 0.000000 10 C 2.512862 1.499884 2.518993 2.691681 0.000000 11 H 3.413678 2.145329 2.617628 2.332186 1.087372 12 H 2.811878 2.159318 3.274516 3.500853 1.090878 13 H 2.879346 2.162079 3.221529 3.405396 1.094454 14 H 3.360786 3.863277 3.379429 4.291643 5.362921 15 C 2.514210 3.807040 4.288838 5.372289 5.024721 16 H 2.921933 4.215707 4.782888 5.843362 5.326278 17 H 3.406951 4.573695 4.791566 5.860096 5.901743 18 H 2.756982 4.107576 4.801318 5.862240 5.134282 19 O 1.364774 2.407406 3.656718 4.526030 2.868634 20 H 1.920710 2.444296 3.822205 4.519301 2.359035 11 12 13 14 15 11 H 0.000000 12 H 1.756867 0.000000 13 H 1.754898 1.757174 0.000000 14 H 5.849959 5.844584 5.866608 0.000000 15 C 5.911957 5.197401 5.276367 2.693169 0.000000 16 H 6.257262 5.583463 5.357635 3.318273 1.092034 17 H 6.709962 6.101415 6.232535 2.352048 1.088666 18 H 6.085832 5.077493 5.415200 3.567671 1.088001 19 O 3.937325 2.819682 2.932115 4.472268 2.777327 20 H 3.439661 2.142234 2.312910 5.244908 3.730845 16 17 18 19 20 16 H 0.000000 17 H 1.758189 0.000000 18 H 1.753001 1.766509 0.000000 19 O 2.944200 3.836329 2.607595 0.000000 20 H 3.870859 4.781223 3.510402 0.957459 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.443710 0.016742 0.006113 2 17 0 3.864423 -0.062126 -0.041883 3 6 0 -0.612423 -0.016406 0.063898 4 6 0 -1.320245 1.185055 0.028065 5 6 0 -2.710032 1.219410 -0.007379 6 6 0 -3.398158 0.007709 -0.012365 7 6 0 -2.724774 -1.214440 0.006675 8 6 0 -1.334360 -1.204181 0.051864 9 1 0 -0.823285 -2.159627 0.074273 10 6 0 -3.491128 -2.503408 -0.023572 11 1 0 -2.818854 -3.355598 -0.088354 12 1 0 -4.169341 -2.554568 -0.876464 13 1 0 -4.097635 -2.639950 0.877168 14 1 0 -0.793742 2.131577 0.020488 15 6 0 -3.458357 2.521197 -0.013864 16 1 0 -3.923962 2.714306 0.954877 17 1 0 -2.788677 3.352883 -0.226044 18 1 0 -4.254103 2.520784 -0.755845 19 8 0 -4.761477 0.068605 -0.028561 20 1 0 -5.133742 -0.811475 -0.088605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7739724 0.2466132 0.2171282 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 755.7087231989 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 755.6956889162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.443710 0.016742 0.006113 2 Cl 2 1.9735 1.100 3.864423 -0.062126 -0.041883 3 C 3 1.9255 1.100 -0.612423 -0.016406 0.063898 4 C 4 1.9255 1.100 -1.320245 1.185055 0.028065 5 C 5 1.9255 1.100 -2.710032 1.219410 -0.007379 6 C 6 1.9255 1.100 -3.398158 0.007709 -0.012365 7 C 7 1.9255 1.100 -2.724774 -1.214440 0.006675 8 C 8 1.9255 1.100 -1.334360 -1.204181 0.051864 9 H 9 1.4430 1.100 -0.823285 -2.159627 0.074273 10 C 10 1.9255 1.100 -3.491128 -2.503408 -0.023572 11 H 11 1.4430 1.100 -2.818854 -3.355598 -0.088354 12 H 12 1.4430 1.100 -4.169341 -2.554568 -0.876464 13 H 13 1.4430 1.100 -4.097635 -2.639950 0.877168 14 H 14 1.4430 1.100 -0.793742 2.131577 0.020488 15 C 15 1.9255 1.100 -3.458357 2.521197 -0.013864 16 H 16 1.4430 1.100 -3.923962 2.714306 0.954877 17 H 17 1.4430 1.100 -2.788677 3.352883 -0.226044 18 H 18 1.4430 1.100 -4.254103 2.520784 -0.755845 19 O 19 1.7500 1.100 -4.761477 0.068605 -0.028561 20 H 20 1.4430 1.100 -5.133742 -0.811475 -0.088605 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21847 LenP2D= 43347. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.15D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.62D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001093 0.000326 -0.001517 Ang= -0.22 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9187500. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1697 29. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1206 875. Error on total polarization charges = 0.02564 SCF Done: E(RwB97XD) = -999.353272154 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21847 LenP2D= 43347. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.006957866 -0.000495062 0.006847131 2 17 -0.005000766 0.001323580 -0.004990699 3 6 -0.002438095 -0.003530184 -0.001650339 4 6 -0.001184859 0.002429539 0.000073600 5 6 0.001364515 -0.001259295 -0.001269530 6 6 -0.000276343 0.001824530 -0.000389827 7 6 0.000425053 -0.001239881 -0.000200839 8 6 -0.000003208 0.000675080 0.000431740 9 1 -0.000328056 -0.000424331 0.000222034 10 6 0.001270340 0.002921026 -0.002288943 11 1 -0.000016193 -0.000268760 0.000653830 12 1 -0.001501914 0.000070654 0.001584453 13 1 0.000165557 -0.000788696 -0.000004446 14 1 0.000173045 -0.000065646 -0.000073074 15 6 0.000637481 -0.000630747 -0.000575431 16 1 -0.000277175 0.001071987 0.000052329 17 1 0.000277067 -0.000130331 0.000674024 18 1 -0.001196231 0.000221071 0.000217992 19 8 0.000611864 -0.002189327 0.000837752 20 1 0.000340053 0.000484794 -0.000151757 ------------------------------------------------------------------- Cartesian Forces: Max 0.006957866 RMS 0.001910633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007953654 RMS 0.001273008 Search for a local minimum. Step number 18 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -3.96D-04 DEPred=-5.35D-04 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 7.58D-01 DXNew= 1.4270D+00 2.2728D+00 Trust test= 7.41D-01 RLast= 7.58D-01 DXMaxT set to 1.43D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.00452 0.00653 0.01377 0.01567 Eigenvalues --- 0.01950 0.02039 0.02058 0.02151 0.02201 Eigenvalues --- 0.02284 0.02327 0.06797 0.06830 0.06998 Eigenvalues --- 0.07122 0.08581 0.10976 0.14985 0.15952 Eigenvalues --- 0.15994 0.16000 0.16005 0.16013 0.16098 Eigenvalues --- 0.16120 0.16615 0.18616 0.22488 0.23420 Eigenvalues --- 0.23638 0.24154 0.25156 0.25478 0.26420 Eigenvalues --- 0.27567 0.30269 0.32359 0.37116 0.37279 Eigenvalues --- 0.37363 0.37758 0.41403 0.42490 0.43205 Eigenvalues --- 0.45027 0.45448 0.46762 0.47703 0.48544 Eigenvalues --- 0.51458 0.52421 0.55606 0.55956 RFO step: Lambda=-6.18537391D-04 EMin= 8.17581521D-04 Quartic linear search produced a step of -0.07063. Iteration 1 RMS(Cart)= 0.02642439 RMS(Int)= 0.00065164 Iteration 2 RMS(Cart)= 0.00068696 RMS(Int)= 0.00001852 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57781 -0.00693 -0.00278 -0.01181 -0.01459 4.56322 R2 3.88757 0.00198 0.00025 0.00447 0.00472 3.89229 R3 2.63602 -0.00093 -0.00014 -0.00087 -0.00100 2.63502 R4 2.62675 0.00103 0.00002 0.00215 0.00218 2.62893 R5 2.62797 -0.00137 0.00002 -0.00116 -0.00114 2.62683 R6 2.04682 0.00010 0.00014 -0.00086 -0.00072 2.04610 R7 2.63328 -0.00003 0.00017 -0.00229 -0.00212 2.63115 R8 2.83754 -0.00027 0.00011 0.00044 0.00055 2.83809 R9 2.63714 0.00017 0.00005 0.00069 0.00073 2.63786 R10 2.57905 -0.00175 -0.00001 -0.00335 -0.00336 2.57569 R11 2.62896 0.00058 -0.00010 0.00051 0.00041 2.62937 R12 2.83437 0.00191 0.00023 0.00168 0.00191 2.83628 R13 2.04804 -0.00025 0.00013 -0.00029 -0.00016 2.04789 R14 2.05483 0.00032 0.00021 -0.00025 -0.00004 2.05479 R15 2.06146 0.00185 0.00024 0.00155 0.00179 2.06325 R16 2.06822 -0.00037 0.00013 -0.00077 -0.00064 2.06758 R17 2.06364 0.00009 -0.00002 -0.00016 -0.00018 2.06347 R18 2.05728 0.00031 0.00016 -0.00021 -0.00005 2.05723 R19 2.05602 0.00120 -0.00014 0.00246 0.00232 2.05834 R20 1.80933 0.00033 0.00002 -0.00005 -0.00003 1.80930 A1 2.08583 0.00053 -0.00009 0.00415 0.00397 2.08980 A2 2.13250 -0.00007 0.00035 -0.00343 -0.00317 2.12933 A3 2.06261 -0.00042 -0.00028 0.00073 0.00041 2.06302 A4 2.12827 0.00090 0.00036 -0.00049 -0.00011 2.12816 A5 2.10157 -0.00059 -0.00009 -0.00044 -0.00054 2.10103 A6 2.05333 -0.00031 -0.00026 0.00092 0.00065 2.05397 A7 2.06249 -0.00021 -0.00012 -0.00022 -0.00034 2.06215 A8 2.11715 0.00043 -0.00082 0.00535 0.00452 2.12167 A9 2.10337 -0.00021 0.00095 -0.00501 -0.00407 2.09930 A10 2.12139 0.00039 -0.00022 0.00274 0.00251 2.12391 A11 2.04265 -0.00165 0.00073 -0.00962 -0.00888 2.03377 A12 2.11912 0.00126 -0.00051 0.00689 0.00638 2.12550 A13 2.06718 -0.00060 0.00020 -0.00252 -0.00232 2.06487 A14 2.10110 0.00020 -0.00004 0.00050 0.00045 2.10155 A15 2.11490 0.00040 -0.00016 0.00202 0.00186 2.11676 A16 2.12430 -0.00006 0.00007 -0.00020 -0.00010 2.12419 A17 2.10391 -0.00013 -0.00007 -0.00038 -0.00047 2.10345 A18 2.05497 0.00019 -0.00001 0.00060 0.00057 2.05554 A19 1.93780 -0.00040 -0.00023 -0.00056 -0.00079 1.93700 A20 1.95382 0.00001 -0.00008 -0.00042 -0.00051 1.95332 A21 1.95386 -0.00066 0.00018 -0.00328 -0.00310 1.95076 A22 1.87658 -0.00038 0.00026 -0.00575 -0.00550 1.87108 A23 1.86907 0.00069 -0.00033 0.00677 0.00644 1.87551 A24 1.86824 0.00081 0.00022 0.00356 0.00379 1.87202 A25 1.94117 -0.00051 -0.00028 -0.00004 -0.00033 1.94084 A26 1.93541 -0.00079 -0.00014 -0.00107 -0.00121 1.93420 A27 1.94670 0.00000 0.00035 -0.00292 -0.00258 1.94412 A28 1.87557 0.00101 -0.00029 0.00631 0.00602 1.88159 A29 1.86837 0.00007 0.00059 -0.00302 -0.00243 1.86594 A30 1.89365 0.00030 -0.00023 0.00105 0.00082 1.89447 A31 1.92636 -0.00010 0.00002 -0.00198 -0.00196 1.92440 A32 3.19041 -0.00795 -0.00204 -0.03094 -0.03298 3.15743 A33 3.15240 0.00078 -0.00025 -0.00791 -0.00817 3.14424 D1 3.08072 0.00050 -0.00058 0.02071 0.02018 3.10090 D2 -0.05382 0.00050 -0.00062 0.02118 0.02061 -0.03321 D3 0.00957 -0.00023 -0.00034 -0.00187 -0.00221 0.00736 D4 -3.12497 -0.00023 -0.00037 -0.00140 -0.00178 -3.12674 D5 -3.07010 -0.00075 0.00060 -0.02611 -0.02546 -3.09556 D6 0.06777 -0.00064 0.00008 -0.01967 -0.01956 0.04821 D7 -0.00095 0.00002 0.00033 -0.00255 -0.00223 -0.00318 D8 3.13693 0.00013 -0.00019 0.00388 0.00367 3.14060 D9 -0.00479 0.00017 -0.00017 0.00409 0.00392 -0.00088 D10 3.11676 0.00036 0.00045 0.01065 0.01111 3.12787 D11 3.12993 0.00017 -0.00014 0.00362 0.00349 3.13342 D12 -0.03170 0.00036 0.00048 0.01018 0.01069 -0.02102 D13 -0.00879 0.00009 0.00071 -0.00201 -0.00130 -0.01010 D14 3.12609 0.00004 0.00098 -0.00053 0.00043 3.12652 D15 -3.13051 -0.00011 0.00011 -0.00864 -0.00851 -3.13901 D16 0.00438 -0.00016 0.00037 -0.00716 -0.00678 -0.00240 D17 -1.85037 -0.00060 0.02152 -0.09626 -0.07474 -1.92511 D18 0.23568 -0.00019 0.02088 -0.08905 -0.06817 0.16751 D19 2.34834 -0.00034 0.02073 -0.09046 -0.06973 2.27861 D20 1.27071 -0.00040 0.02215 -0.08949 -0.06734 1.20337 D21 -2.92642 0.00001 0.02151 -0.08228 -0.06078 -2.98720 D22 -0.81376 -0.00015 0.02136 -0.08369 -0.06233 -0.87610 D23 0.01698 -0.00029 -0.00072 -0.00221 -0.00292 0.01406 D24 -3.12278 -0.00033 -0.00043 -0.00286 -0.00329 -3.12607 D25 -3.11761 -0.00023 -0.00099 -0.00368 -0.00468 -3.12229 D26 0.02581 -0.00027 -0.00071 -0.00434 -0.00505 0.02076 D27 3.07702 0.00039 0.00437 -0.02942 -0.02505 3.05196 D28 -0.07127 0.00034 0.00463 -0.02797 -0.02334 -0.09462 D29 -0.01198 0.00023 0.00018 0.00457 0.00475 -0.00723 D30 3.13323 0.00013 0.00068 -0.00169 -0.00100 3.13223 D31 3.12777 0.00028 -0.00011 0.00523 0.00511 3.13289 D32 -0.01020 0.00017 0.00039 -0.00103 -0.00063 -0.01083 D33 3.05783 -0.00005 0.00326 -0.00162 0.00164 3.05947 D34 0.96042 0.00070 0.00315 0.00638 0.00952 0.96994 D35 -1.13748 0.00012 0.00280 0.00439 0.00719 -1.13029 D36 -0.08189 -0.00009 0.00355 -0.00229 0.00127 -0.08062 D37 -2.17930 0.00066 0.00345 0.00571 0.00915 -2.17015 D38 2.00599 0.00008 0.00310 0.00372 0.00682 2.01281 Item Value Threshold Converged? Maximum Force 0.007954 0.000450 NO RMS Force 0.001273 0.000300 NO Maximum Displacement 0.091696 0.001800 NO RMS Displacement 0.026405 0.001200 NO Predicted change in Energy=-3.200643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.767066 5.043742 -0.195671 2 17 0 4.432370 3.961528 1.177867 3 6 0 1.355684 5.995888 -1.354907 4 6 0 0.623183 5.266703 -2.290890 5 6 0 -0.372958 5.852739 -3.063244 6 6 0 -0.632872 7.208502 -2.881640 7 6 0 0.068817 7.970826 -1.946213 8 6 0 1.061127 7.346318 -1.197008 9 1 0 1.606461 7.948315 -0.479649 10 6 0 -0.248616 9.425931 -1.760212 11 1 0 0.328200 9.848670 -0.941125 12 1 0 -1.303511 9.586605 -1.528987 13 1 0 -0.020515 10.008950 -2.657513 14 1 0 0.813699 4.210335 -2.432786 15 6 0 -1.144968 5.063378 -4.081316 16 1 0 -0.886003 5.368912 -5.097150 17 1 0 -0.931937 3.999780 -3.989045 18 1 0 -2.218086 5.212736 -3.969393 19 8 0 -1.603342 7.753027 -3.668686 20 1 0 -1.763315 8.662639 -3.416274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.414753 0.000000 3 C 2.059710 4.474322 0.000000 4 C 3.005975 5.314664 1.394393 0.000000 5 C 4.328649 6.682431 2.434566 1.390060 0.000000 6 C 4.843572 7.258038 2.784907 2.386890 1.392347 7 C 4.348880 6.698876 2.430236 2.781798 2.434998 8 C 3.035582 5.334989 1.391171 2.390223 2.787510 9 H 3.140731 5.160193 2.154283 3.382081 3.870982 10 C 5.544880 7.771978 3.808312 4.282619 3.805398 11 H 5.439770 7.482833 4.008849 4.785739 4.578480 12 H 6.243791 8.477552 4.471563 4.791054 4.142660 13 H 6.203592 8.432653 4.437947 4.799756 4.190814 14 H 3.084622 5.117959 2.154941 1.082749 2.122056 15 C 5.513858 7.744661 3.815252 2.524545 1.501853 16 H 6.121694 8.345158 4.407113 3.187976 2.152691 17 H 5.400201 7.448103 4.019496 2.628161 2.145466 18 H 6.254701 8.502257 4.496744 3.300470 2.152953 19 O 6.205040 8.619418 4.146920 3.610754 2.343395 20 H 6.632726 9.032890 4.592271 4.300493 3.154879 6 7 8 9 10 6 C 0.000000 7 C 1.395897 0.000000 8 C 2.393034 1.391401 0.000000 9 H 3.366229 2.125009 1.083695 0.000000 10 C 2.514407 1.500896 2.521392 2.695274 0.000000 11 H 3.414636 2.145642 2.620005 2.336292 1.087349 12 H 2.816877 2.160580 3.274235 3.500434 1.091826 13 H 2.875364 2.160527 3.223761 3.411210 1.094116 14 H 3.359024 3.864310 3.379756 4.291353 5.365007 15 C 2.510582 3.805942 4.289277 5.372637 5.022234 16 H 2.890788 4.196433 4.786706 5.846967 5.291580 17 H 3.407593 4.576449 4.792399 5.860910 5.905738 18 H 2.771136 4.114638 4.794948 5.855670 5.148816 19 O 1.362997 2.410491 3.657048 4.528899 2.876832 20 H 1.917876 2.448754 3.825614 4.526524 2.370543 11 12 13 14 15 11 H 0.000000 12 H 1.754064 0.000000 13 H 1.758771 1.760121 0.000000 14 H 5.852485 5.848394 5.862623 0.000000 15 C 5.910164 5.196066 5.267855 2.698464 0.000000 16 H 6.230174 5.540310 5.313272 3.366025 1.091940 17 H 6.714706 6.115764 6.222041 2.348089 1.088640 18 H 6.094740 5.091440 5.436360 3.543683 1.089228 19 O 3.944890 2.833763 2.935473 4.463205 2.759454 20 H 3.450720 2.151043 2.329298 5.237486 3.712049 16 17 18 19 20 16 H 0.000000 17 H 1.761967 0.000000 18 H 1.752333 1.768001 0.000000 19 O 2.870382 3.826262 2.630858 0.000000 20 H 3.800481 4.770902 3.523433 0.957442 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.445994 0.001034 0.005746 2 17 0 3.860385 -0.014654 -0.033011 3 6 0 -0.613289 -0.018152 0.043050 4 6 0 -1.316716 1.185574 0.019286 5 6 0 -2.706003 1.224964 -0.005150 6 6 0 -3.397538 0.016491 -0.006571 7 6 0 -2.730897 -1.209891 0.003724 8 6 0 -1.339811 -1.204498 0.032862 9 1 0 -0.831354 -2.161361 0.049625 10 6 0 -3.504963 -2.495593 -0.018209 11 1 0 -2.837328 -3.350848 -0.089828 12 1 0 -4.187035 -2.546172 -0.869269 13 1 0 -4.105726 -2.623054 0.887291 14 1 0 -0.786509 2.129597 0.012387 15 6 0 -3.455519 2.526396 -0.013091 16 1 0 -3.975510 2.688422 0.933318 17 1 0 -2.776387 3.363134 -0.167317 18 1 0 -4.211434 2.544697 -0.797103 19 8 0 -4.758325 0.093850 -0.012457 20 1 0 -5.139770 -0.780591 -0.093377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7768709 0.2464859 0.2170566 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 755.9398620695 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 755.9268143047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.445994 0.001034 0.005746 2 Cl 2 1.9735 1.100 3.860385 -0.014654 -0.033011 3 C 3 1.9255 1.100 -0.613289 -0.018152 0.043050 4 C 4 1.9255 1.100 -1.316716 1.185574 0.019286 5 C 5 1.9255 1.100 -2.706003 1.224964 -0.005150 6 C 6 1.9255 1.100 -3.397538 0.016491 -0.006571 7 C 7 1.9255 1.100 -2.730897 -1.209891 0.003724 8 C 8 1.9255 1.100 -1.339811 -1.204498 0.032862 9 H 9 1.4430 1.100 -0.831354 -2.161361 0.049625 10 C 10 1.9255 1.100 -3.504963 -2.495593 -0.018209 11 H 11 1.4430 1.100 -2.837328 -3.350848 -0.089828 12 H 12 1.4430 1.100 -4.187035 -2.546172 -0.869269 13 H 13 1.4430 1.100 -4.105726 -2.623054 0.887291 14 H 14 1.4430 1.100 -0.786509 2.129597 0.012387 15 C 15 1.9255 1.100 -3.455519 2.526396 -0.013091 16 H 16 1.4430 1.100 -3.975510 2.688422 0.933318 17 H 17 1.4430 1.100 -2.776387 3.363134 -0.167317 18 H 18 1.4430 1.100 -4.211434 2.544697 -0.797103 19 O 19 1.7500 1.100 -4.758325 0.093850 -0.012457 20 H 20 1.4430 1.100 -5.139770 -0.780591 -0.093377 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21850 LenP2D= 43348. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.14D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.67D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000491 0.000068 0.000472 Ang= -0.08 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9261147. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1737. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1737 1629. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 1737. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 532 334. Error on total polarization charges = 0.02557 SCF Done: E(RwB97XD) = -999.353693124 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21850 LenP2D= 43348. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.004053883 -0.001011966 0.003906341 2 17 -0.003066368 0.001635300 -0.002886634 3 6 -0.001236115 -0.001994678 -0.000648621 4 6 -0.000950086 0.001670056 0.000129752 5 6 0.001479424 -0.001917926 -0.000796772 6 6 -0.000076123 0.001107988 -0.000015946 7 6 -0.000128521 -0.001262177 -0.000321644 8 6 0.000061470 0.000094451 -0.000233512 9 1 -0.000357766 -0.000363755 0.000247662 10 6 0.000570182 0.001854832 -0.001717413 11 1 0.000401099 -0.000092825 0.000308360 12 1 -0.001098919 0.000026571 0.000944246 13 1 0.000083986 -0.000407956 0.000259123 14 1 0.000242854 -0.000373702 -0.000111142 15 6 0.000649648 -0.000239309 -0.000281302 16 1 -0.000188690 0.000610622 0.000116830 17 1 0.000201193 -0.000099146 0.000382173 18 1 -0.000633339 -0.000025016 0.000242477 19 8 -0.000178858 -0.000000885 0.000943221 20 1 0.000171045 0.000789519 -0.000467199 ------------------------------------------------------------------- Cartesian Forces: Max 0.004053883 RMS 0.001194165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004489749 RMS 0.000708761 Search for a local minimum. Step number 19 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 DE= -4.21D-04 DEPred=-3.20D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 2.4000D+00 5.4355D-01 Trust test= 1.32D+00 RLast= 1.81D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00076 0.00474 0.00617 0.01369 0.01562 Eigenvalues --- 0.01900 0.02001 0.02058 0.02148 0.02175 Eigenvalues --- 0.02222 0.02331 0.06730 0.06860 0.07014 Eigenvalues --- 0.07073 0.08645 0.10245 0.14721 0.15807 Eigenvalues --- 0.15969 0.16000 0.16002 0.16015 0.16071 Eigenvalues --- 0.16146 0.16504 0.17973 0.18783 0.22641 Eigenvalues --- 0.23535 0.24517 0.24733 0.25706 0.26099 Eigenvalues --- 0.27980 0.31077 0.31800 0.37132 0.37251 Eigenvalues --- 0.37346 0.37710 0.40747 0.42426 0.43398 Eigenvalues --- 0.45038 0.46072 0.46859 0.47922 0.50253 Eigenvalues --- 0.51434 0.52078 0.55685 0.55716 RFO step: Lambda=-1.42757629D-03 EMin= 7.61288061D-04 Quartic linear search produced a step of 1.40310. Iteration 1 RMS(Cart)= 0.06899247 RMS(Int)= 0.04293256 Iteration 2 RMS(Cart)= 0.05788061 RMS(Int)= 0.00443698 Iteration 3 RMS(Cart)= 0.00458296 RMS(Int)= 0.00009068 Iteration 4 RMS(Cart)= 0.00002019 RMS(Int)= 0.00008931 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.56322 -0.00449 -0.02047 0.01585 -0.00462 4.55860 R2 3.89229 0.00096 0.00662 -0.00474 0.00188 3.89417 R3 2.63502 -0.00052 -0.00140 0.00163 0.00027 2.63529 R4 2.62893 0.00007 0.00306 -0.00334 -0.00024 2.62869 R5 2.62683 -0.00047 -0.00160 -0.00067 -0.00226 2.62457 R6 2.04610 0.00042 -0.00101 0.00119 0.00019 2.04628 R7 2.63115 0.00173 -0.00298 0.00698 0.00396 2.63512 R8 2.83809 -0.00047 0.00078 -0.00331 -0.00254 2.83555 R9 2.63786 -0.00074 0.00102 -0.00470 -0.00373 2.63414 R10 2.57569 0.00005 -0.00471 0.00433 -0.00039 2.57530 R11 2.62937 -0.00005 0.00057 0.00045 0.00101 2.63038 R12 2.83628 0.00133 0.00269 -0.00054 0.00215 2.83843 R13 2.04789 -0.00022 -0.00022 -0.00037 -0.00059 2.04730 R14 2.05479 0.00039 -0.00006 0.00020 0.00014 2.05493 R15 2.06325 0.00128 0.00251 -0.00053 0.00198 2.06523 R16 2.06758 -0.00041 -0.00089 -0.00060 -0.00150 2.06608 R17 2.06347 0.00000 -0.00025 -0.00074 -0.00099 2.06248 R18 2.05723 0.00019 -0.00007 -0.00064 -0.00071 2.05653 R19 2.05834 0.00064 0.00325 0.00167 0.00492 2.06327 R20 1.80930 0.00058 -0.00004 0.00127 0.00123 1.81053 A1 2.08980 0.00169 0.00557 0.00238 0.00754 2.09734 A2 2.12933 -0.00130 -0.00445 -0.00266 -0.00752 2.12180 A3 2.06302 -0.00036 0.00057 0.00061 0.00099 2.06401 A4 2.12816 0.00028 -0.00015 -0.00245 -0.00249 2.12567 A5 2.10103 -0.00024 -0.00076 0.00022 -0.00060 2.10043 A6 2.05397 -0.00004 0.00091 0.00226 0.00311 2.05708 A7 2.06215 -0.00004 -0.00048 0.00162 0.00110 2.06325 A8 2.12167 -0.00011 0.00634 0.00323 0.00949 2.13116 A9 2.09930 0.00015 -0.00571 -0.00475 -0.01054 2.08876 A10 2.12391 -0.00033 0.00352 -0.00206 0.00144 2.12535 A11 2.03377 0.00105 -0.01246 0.01001 -0.00244 2.03133 A12 2.12550 -0.00072 0.00895 -0.00796 0.00100 2.12651 A13 2.06487 -0.00013 -0.00325 0.00049 -0.00276 2.06211 A14 2.10155 0.00019 0.00064 -0.00073 -0.00010 2.10145 A15 2.11676 -0.00006 0.00262 0.00025 0.00286 2.11962 A16 2.12419 0.00059 -0.00015 0.00184 0.00178 2.12597 A17 2.10345 -0.00044 -0.00065 -0.00099 -0.00170 2.10175 A18 2.05554 -0.00015 0.00080 -0.00084 -0.00009 2.05546 A19 1.93700 -0.00048 -0.00111 -0.00134 -0.00246 1.93454 A20 1.95332 0.00000 -0.00071 0.00030 -0.00042 1.95290 A21 1.95076 -0.00014 -0.00435 0.00188 -0.00247 1.94829 A22 1.87108 -0.00001 -0.00772 0.00401 -0.00373 1.86735 A23 1.87551 0.00022 0.00903 -0.00317 0.00587 1.88138 A24 1.87202 0.00044 0.00531 -0.00174 0.00357 1.87560 A25 1.94084 -0.00030 -0.00046 0.00250 0.00201 1.94285 A26 1.93420 -0.00046 -0.00170 0.00162 -0.00010 1.93410 A27 1.94412 -0.00001 -0.00362 -0.00344 -0.00709 1.93703 A28 1.88159 0.00060 0.00845 0.00402 0.01244 1.89403 A29 1.86594 0.00009 -0.00341 -0.00335 -0.00679 1.85915 A30 1.89447 0.00014 0.00114 -0.00135 -0.00023 1.89424 A31 1.92440 0.00051 -0.00275 0.00684 0.00409 1.92849 A32 3.15743 -0.00196 -0.04628 0.01804 -0.02824 3.12919 A33 3.14424 0.00070 -0.01146 -0.00772 -0.01918 3.12505 D1 3.10090 0.00030 0.02831 0.00568 0.03422 3.13511 D2 -0.03321 0.00025 0.02892 0.00079 0.02992 -0.00329 D3 0.00736 -0.00017 -0.00310 -0.00178 -0.00488 0.00248 D4 -3.12674 -0.00022 -0.00249 -0.00667 -0.00917 -3.13592 D5 -3.09556 -0.00050 -0.03572 -0.00351 -0.03899 -3.13455 D6 0.04821 -0.00053 -0.02744 -0.01139 -0.03864 0.00958 D7 -0.00318 0.00007 -0.00313 0.00428 0.00112 -0.00205 D8 3.14060 0.00004 0.00515 -0.00360 0.00147 -3.14111 D9 -0.00088 0.00007 0.00550 -0.00302 0.00250 0.00163 D10 3.12787 0.00017 0.01559 0.00540 0.02113 -3.13418 D11 3.13342 0.00012 0.00490 0.00174 0.00668 3.14010 D12 -0.02102 0.00022 0.01500 0.01016 0.02531 0.00430 D13 -0.01010 0.00014 -0.00183 0.00555 0.00371 -0.00639 D14 3.12652 -0.00002 0.00060 0.00435 0.00489 3.13141 D15 -3.13901 0.00004 -0.01193 -0.00281 -0.01461 3.12956 D16 -0.00240 -0.00012 -0.00951 -0.00402 -0.01342 -0.01582 D17 -1.92511 -0.00038 -0.10486 -0.27683 -0.38168 -2.30678 D18 0.16751 -0.00014 -0.09565 -0.26903 -0.36467 -0.19716 D19 2.27861 -0.00029 -0.09783 -0.27198 -0.36980 1.90881 D20 1.20337 -0.00028 -0.09449 -0.26819 -0.36269 0.84068 D21 -2.98720 -0.00003 -0.08528 -0.26039 -0.34568 2.95030 D22 -0.87610 -0.00018 -0.08746 -0.26333 -0.35082 -1.22691 D23 0.01406 -0.00023 -0.00410 -0.00318 -0.00727 0.00679 D24 -3.12607 -0.00030 -0.00461 -0.00570 -0.01029 -3.13636 D25 -3.12229 -0.00007 -0.00657 -0.00196 -0.00851 -3.13080 D26 0.02076 -0.00014 -0.00708 -0.00448 -0.01153 0.00924 D27 3.05196 0.00062 -0.03515 0.04955 0.01441 3.06637 D28 -0.09462 0.00046 -0.03275 0.04836 0.01560 -0.07902 D29 -0.00723 0.00012 0.00666 -0.00190 0.00478 -0.00246 D30 3.13223 0.00015 -0.00140 0.00577 0.00443 3.13666 D31 3.13289 0.00019 0.00718 0.00064 0.00782 3.14071 D32 -0.01083 0.00022 -0.00088 0.00830 0.00747 -0.00336 D33 3.05947 0.00019 0.00230 0.00392 0.00622 3.06569 D34 0.96994 0.00052 0.01336 -0.00046 0.01290 0.98284 D35 -1.13029 0.00005 0.01009 0.00024 0.01033 -1.11996 D36 -0.08062 0.00012 0.00178 0.00132 0.00311 -0.07751 D37 -2.17015 0.00046 0.01284 -0.00305 0.00979 -2.16036 D38 2.01281 -0.00001 0.00956 -0.00235 0.00722 2.02003 Item Value Threshold Converged? Maximum Force 0.004490 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.552845 0.001800 NO RMS Displacement 0.123401 0.001200 NO Predicted change in Energy=-1.520190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.759284 5.056117 -0.166639 2 17 0 4.408392 3.936085 1.191741 3 6 0 1.328863 5.985911 -1.322443 4 6 0 0.611348 5.256963 -2.270357 5 6 0 -0.365167 5.847621 -3.061864 6 6 0 -0.619010 7.207996 -2.890350 7 6 0 0.071942 7.970766 -1.950245 8 6 0 1.042832 7.339539 -1.177968 9 1 0 1.579315 7.939216 -0.452508 10 6 0 -0.231080 9.432787 -1.786625 11 1 0 0.339901 9.856519 -0.963873 12 1 0 -1.287050 9.607897 -1.566086 13 1 0 0.013747 9.998596 -2.689553 14 1 0 0.802807 4.200013 -2.407316 15 6 0 -1.147884 5.068068 -4.077336 16 1 0 -1.178556 5.585975 -5.037553 17 1 0 -0.710757 4.083155 -4.229622 18 1 0 -2.184729 4.942146 -3.759220 19 8 0 -1.575502 7.751729 -3.694513 20 1 0 -1.728216 8.668424 -3.461514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.412307 0.000000 3 C 2.060705 4.472852 0.000000 4 C 3.013237 5.305505 1.394537 0.000000 5 C 4.332551 6.673379 2.431963 1.388863 0.000000 6 C 4.843765 7.255594 2.783170 2.388452 1.394444 7 C 4.347211 6.704889 2.431797 2.785348 2.436084 8 C 3.030349 5.340975 1.391042 2.390945 2.785201 9 H 3.128308 5.170328 2.152885 3.381718 3.868399 10 C 5.542732 7.785185 3.811804 4.287330 3.807575 11 H 5.434415 7.500056 4.011013 4.789207 4.579296 12 H 6.248998 8.497831 4.474500 4.799015 4.150530 13 H 6.191217 8.433942 4.438486 4.797492 4.184827 14 H 3.095375 5.101285 2.154789 1.082847 2.123019 15 C 5.528079 7.740592 3.816562 2.528982 1.500511 16 H 6.285948 8.528789 4.499905 3.312005 2.152536 17 H 5.430992 7.457781 4.028923 2.639035 2.143929 18 H 6.112519 8.306227 4.401438 3.183374 2.148720 19 O 6.205046 8.616357 4.144896 3.610318 2.343242 20 H 6.636462 9.039125 4.595349 4.304705 3.158251 6 7 8 9 10 6 C 0.000000 7 C 1.393926 0.000000 8 C 2.389827 1.391937 0.000000 9 H 3.363092 2.125179 1.083383 0.000000 10 C 2.513642 1.502032 2.524877 2.699658 0.000000 11 H 3.412550 2.144947 2.622048 2.339592 1.087423 12 H 2.821255 2.162090 3.274818 3.498657 1.092874 13 H 2.868475 2.159179 3.227148 3.420003 1.093325 14 H 3.361971 3.868031 3.380168 4.290207 5.369926 15 C 2.503585 3.799756 4.285458 5.368471 5.013847 16 H 2.748550 4.096639 4.786016 5.845189 5.124862 17 H 3.400985 4.574024 4.794966 5.863465 5.900584 18 H 2.887990 4.187779 4.777814 5.838218 5.279558 19 O 1.362792 2.409257 3.654938 4.527540 2.876363 20 H 1.920785 2.451780 3.828736 4.530521 2.372956 11 12 13 14 15 11 H 0.000000 12 H 1.752553 0.000000 13 H 1.761969 1.762639 0.000000 14 H 5.856097 5.858360 5.858825 0.000000 15 C 5.902239 5.189971 5.252183 2.710661 0.000000 16 H 6.094107 5.314012 5.138669 3.572792 1.091415 17 H 6.715708 6.160302 6.155416 2.371779 1.088266 18 H 6.191832 5.233058 5.616508 3.362109 1.091834 19 O 3.944022 2.838797 2.929858 4.464070 2.744348 20 H 3.453533 2.160992 2.323729 5.242529 3.698457 16 17 18 19 20 16 H 0.000000 17 H 1.769196 0.000000 18 H 1.749582 1.769672 0.000000 19 O 2.579111 3.806909 2.875605 0.000000 20 H 3.505356 4.759191 3.765923 0.958092 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.447564 -0.010622 0.006835 2 17 0 3.859463 0.020785 -0.024543 3 6 0 -0.613138 -0.012098 0.009631 4 6 0 -1.314825 1.193040 0.006250 5 6 0 -2.703147 1.231374 0.000344 6 6 0 -3.396090 0.021290 -0.000194 7 6 0 -2.732476 -1.204532 -0.002575 8 6 0 -1.340571 -1.197765 0.003896 9 1 0 -0.831167 -2.153912 0.006726 10 6 0 -3.509802 -2.489759 -0.009875 11 1 0 -2.842678 -3.344944 -0.087934 12 1 0 -4.199218 -2.544226 -0.856108 13 1 0 -4.100261 -2.608788 0.902567 14 1 0 -0.782521 2.136019 0.005212 15 6 0 -3.465228 2.523889 -0.012743 16 1 0 -4.257748 2.524818 0.737655 17 1 0 -2.803156 3.365193 0.182687 18 1 0 -3.951127 2.681534 -0.977705 19 8 0 -4.756453 0.102356 0.006366 20 1 0 -5.144856 -0.770805 -0.061983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7814040 0.2462794 0.2169523 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.0656224950 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.0525754075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.447564 -0.010622 0.006835 2 Cl 2 1.9735 1.100 3.859463 0.020785 -0.024543 3 C 3 1.9255 1.100 -0.613138 -0.012098 0.009631 4 C 4 1.9255 1.100 -1.314825 1.193040 0.006250 5 C 5 1.9255 1.100 -2.703147 1.231374 0.000344 6 C 6 1.9255 1.100 -3.396090 0.021290 -0.000194 7 C 7 1.9255 1.100 -2.732476 -1.204532 -0.002575 8 C 8 1.9255 1.100 -1.340571 -1.197765 0.003896 9 H 9 1.4430 1.100 -0.831167 -2.153912 0.006726 10 C 10 1.9255 1.100 -3.509802 -2.489759 -0.009875 11 H 11 1.4430 1.100 -2.842678 -3.344944 -0.087934 12 H 12 1.4430 1.100 -4.199218 -2.544226 -0.856108 13 H 13 1.4430 1.100 -4.100261 -2.608788 0.902567 14 H 14 1.4430 1.100 -0.782521 2.136019 0.005212 15 C 15 1.9255 1.100 -3.465228 2.523889 -0.012743 16 H 16 1.4430 1.100 -4.257748 2.524818 0.737655 17 H 17 1.4430 1.100 -2.803156 3.365193 0.182687 18 H 18 1.4430 1.100 -3.951127 2.681534 -0.977705 19 O 19 1.7500 1.100 -4.756453 0.102356 0.006366 20 H 20 1.4430 1.100 -5.144856 -0.770805 -0.061983 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21850 LenP2D= 43345. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.15D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.81D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001560 0.000430 -0.000100 Ang= -0.19 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9208512. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1729. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1402 1097. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1443 1123. Error on total polarization charges = 0.02557 SCF Done: E(RwB97XD) = -999.353707637 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21850 LenP2D= 43345. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.002794641 -0.002184112 0.002972014 2 17 -0.002494043 0.002290614 -0.002417259 3 6 -0.000141103 -0.001019235 -0.000400427 4 6 -0.000354887 0.001185391 0.000055995 5 6 0.000132783 0.000779286 -0.000576676 6 6 -0.000362659 -0.000215703 -0.000326788 7 6 0.000196272 -0.000790401 0.000213604 8 6 -0.000270611 0.000331169 -0.000131361 9 1 -0.000099837 -0.000078631 0.000166304 10 6 -0.000050334 0.000544727 -0.000439553 11 1 0.000668757 0.000207318 -0.000060951 12 1 -0.000547412 -0.000055044 0.000401634 13 1 0.000171705 0.000115879 0.000219414 14 1 0.000159163 -0.000334744 -0.000303596 15 6 0.000098408 0.000082745 -0.001144592 16 1 0.000696410 -0.000591897 0.000601025 17 1 -0.000369480 -0.000577033 0.000371875 18 1 -0.000003594 -0.000407383 0.000138369 19 8 -0.000840501 0.000710850 0.001012878 20 1 0.000616322 0.000006204 -0.000351911 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972014 RMS 0.000926467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004129301 RMS 0.000731656 Search for a local minimum. Step number 20 out of a maximum of 101 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 19 20 DE= -1.45D-05 DEPred=-1.52D-04 R= 9.55D-02 Trust test= 9.55D-02 RLast= 8.94D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00147 0.00439 0.00549 0.01358 0.01556 Eigenvalues --- 0.01791 0.01985 0.02058 0.02143 0.02156 Eigenvalues --- 0.02215 0.02337 0.06664 0.06958 0.07024 Eigenvalues --- 0.07059 0.08548 0.09911 0.14281 0.15490 Eigenvalues --- 0.15988 0.16000 0.16003 0.16017 0.16084 Eigenvalues --- 0.16146 0.16355 0.17155 0.18749 0.22691 Eigenvalues --- 0.23555 0.24519 0.25032 0.25844 0.26251 Eigenvalues --- 0.28214 0.31209 0.31679 0.37142 0.37262 Eigenvalues --- 0.37339 0.37710 0.40610 0.42414 0.43377 Eigenvalues --- 0.45053 0.46128 0.47032 0.47957 0.49992 Eigenvalues --- 0.51417 0.51755 0.55625 0.55694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-1.26459109D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.49968 0.50032 Iteration 1 RMS(Cart)= 0.07230399 RMS(Int)= 0.00889514 Iteration 2 RMS(Cart)= 0.01080361 RMS(Int)= 0.00015861 Iteration 3 RMS(Cart)= 0.00017699 RMS(Int)= 0.00003686 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55860 -0.00413 0.00231 -0.03802 -0.03571 4.52289 R2 3.89417 0.00047 -0.00094 0.00356 0.00262 3.89679 R3 2.63529 -0.00032 -0.00014 -0.00348 -0.00363 2.63166 R4 2.62869 -0.00019 0.00012 0.00293 0.00304 2.63172 R5 2.62457 0.00011 0.00113 0.00051 0.00164 2.62621 R6 2.04628 0.00039 -0.00009 0.00078 0.00068 2.04697 R7 2.63512 0.00112 -0.00198 0.00298 0.00101 2.63613 R8 2.83555 0.00058 0.00127 0.00294 0.00421 2.83977 R9 2.63414 0.00047 0.00186 0.00075 0.00263 2.63677 R10 2.57530 0.00005 0.00019 0.00119 0.00138 2.57668 R11 2.63038 -0.00052 -0.00051 -0.00195 -0.00246 2.62792 R12 2.83843 0.00075 -0.00107 0.00378 0.00270 2.84113 R13 2.04730 0.00002 0.00030 -0.00263 -0.00234 2.04496 R14 2.05493 0.00039 -0.00007 -0.00144 -0.00151 2.05343 R15 2.06523 0.00059 -0.00099 0.00096 -0.00003 2.06520 R16 2.06608 -0.00008 0.00075 -0.00386 -0.00311 2.06297 R17 2.06248 -0.00082 0.00050 -0.00243 -0.00194 2.06054 R18 2.05653 0.00032 0.00035 0.00059 0.00094 2.05747 R19 2.06327 0.00009 -0.00246 0.00075 -0.00172 2.06155 R20 1.81053 -0.00017 -0.00061 0.00069 0.00007 1.81060 A1 2.09734 0.00169 -0.00377 0.01953 0.01590 2.11324 A2 2.12180 -0.00129 0.00376 -0.01802 -0.01411 2.10770 A3 2.06401 -0.00040 -0.00050 -0.00136 -0.00180 2.06221 A4 2.12567 0.00062 0.00125 0.00034 0.00154 2.12721 A5 2.10043 -0.00018 0.00030 -0.00113 -0.00081 2.09962 A6 2.05708 -0.00043 -0.00156 0.00080 -0.00073 2.05636 A7 2.06325 -0.00029 -0.00055 0.00109 0.00054 2.06379 A8 2.13116 -0.00200 -0.00475 -0.00694 -0.01166 2.11950 A9 2.08876 0.00229 0.00527 0.00576 0.01106 2.09982 A10 2.12535 -0.00062 -0.00072 -0.00158 -0.00230 2.12304 A11 2.03133 0.00165 0.00122 0.00606 0.00727 2.03860 A12 2.12651 -0.00102 -0.00050 -0.00446 -0.00497 2.12154 A13 2.06211 0.00031 0.00138 -0.00081 0.00057 2.06267 A14 2.10145 0.00060 0.00005 0.00079 0.00085 2.10230 A15 2.11962 -0.00091 -0.00143 0.00002 -0.00141 2.11821 A16 2.12597 0.00039 -0.00089 0.00240 0.00147 2.12744 A17 2.10175 -0.00026 0.00085 -0.00269 -0.00182 2.09993 A18 2.05546 -0.00013 0.00004 0.00030 0.00036 2.05582 A19 1.93454 -0.00024 0.00123 -0.00414 -0.00291 1.93163 A20 1.95290 -0.00006 0.00021 -0.00225 -0.00204 1.95086 A21 1.94829 0.00022 0.00124 -0.00003 0.00120 1.94949 A22 1.86735 0.00021 0.00187 -0.00113 0.00074 1.86809 A23 1.88138 -0.00032 -0.00294 0.00144 -0.00149 1.87988 A24 1.87560 0.00018 -0.00179 0.00647 0.00468 1.88028 A25 1.94285 -0.00014 -0.00101 -0.00081 -0.00181 1.94104 A26 1.93410 0.00004 0.00005 -0.00319 -0.00314 1.93096 A27 1.93703 0.00016 0.00355 -0.00204 0.00151 1.93854 A28 1.89403 0.00002 -0.00623 0.00524 -0.00098 1.89305 A29 1.85915 0.00042 0.00340 0.00477 0.00817 1.86732 A30 1.89424 -0.00049 0.00011 -0.00360 -0.00348 1.89076 A31 1.92849 -0.00032 -0.00204 0.00134 -0.00070 1.92779 A32 3.12919 0.00151 0.01413 -0.02959 -0.01546 3.11374 A33 3.12505 0.00108 0.00960 -0.02039 -0.01080 3.11426 D1 3.13511 0.00019 -0.01712 0.01048 -0.00673 3.12839 D2 -0.00329 0.00003 -0.01497 0.00749 -0.00757 -0.01085 D3 0.00248 -0.00007 0.00244 -0.00905 -0.00663 -0.00415 D4 -3.13592 -0.00023 0.00459 -0.01204 -0.00747 3.13980 D5 -3.13455 -0.00022 0.01951 -0.01624 0.00317 -3.13138 D6 0.00958 -0.00024 0.01933 -0.01897 0.00029 0.00987 D7 -0.00205 0.00006 -0.00056 0.00378 0.00324 0.00118 D8 -3.14111 0.00004 -0.00074 0.00105 0.00036 -3.14075 D9 0.00163 -0.00004 -0.00125 0.00308 0.00182 0.00345 D10 -3.13418 -0.00003 -0.01057 0.02024 0.00957 -3.12461 D11 3.14010 0.00012 -0.00334 0.00599 0.00264 -3.14044 D12 0.00430 0.00012 -0.01266 0.02316 0.01039 0.01469 D13 -0.00639 0.00017 -0.00185 0.00847 0.00663 0.00024 D14 3.13141 0.00013 -0.00245 0.01692 0.01453 -3.13725 D15 3.12956 0.00015 0.00731 -0.00830 -0.00110 3.12846 D16 -0.01582 0.00011 0.00672 0.00015 0.00680 -0.00903 D17 -2.30678 0.00050 0.19096 0.03256 0.22352 -2.08327 D18 -0.19716 0.00046 0.18245 0.03649 0.21893 0.02177 D19 1.90881 -0.00003 0.18502 0.02844 0.21345 2.12226 D20 0.84068 0.00052 0.18146 0.04998 0.23146 1.07213 D21 2.95030 0.00047 0.17295 0.05391 0.22687 -3.10601 D22 -1.22691 -0.00001 0.17552 0.04586 0.22139 -1.00552 D23 0.00679 -0.00018 0.00364 -0.01346 -0.00983 -0.00304 D24 -3.13636 -0.00021 0.00515 -0.01111 -0.00597 3.14086 D25 -3.13080 -0.00014 0.00426 -0.02239 -0.01813 3.13425 D26 0.00924 -0.00017 0.00577 -0.02004 -0.01427 -0.00503 D27 3.06637 0.00059 -0.00721 0.06683 0.05961 3.12598 D28 -0.07902 0.00056 -0.00780 0.07530 0.06751 -0.01151 D29 -0.00246 0.00006 -0.00239 0.00715 0.00477 0.00231 D30 3.13666 0.00007 -0.00222 0.00981 0.00757 -3.13895 D31 3.14071 0.00009 -0.00391 0.00477 0.00087 3.14157 D32 -0.00336 0.00010 -0.00374 0.00743 0.00367 0.00032 D33 3.06569 0.00037 -0.00311 0.06687 0.06376 3.12945 D34 0.98284 0.00030 -0.00645 0.07258 0.06613 1.04897 D35 -1.11996 -0.00005 -0.00517 0.06586 0.06070 -1.05926 D36 -0.07751 0.00034 -0.00156 0.06930 0.06774 -0.00976 D37 -2.16036 0.00027 -0.00490 0.07501 0.07011 -2.09025 D38 2.02003 -0.00008 -0.00361 0.06829 0.06468 2.08471 Item Value Threshold Converged? Maximum Force 0.004129 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.341016 0.001800 NO RMS Displacement 0.079609 0.001200 NO Predicted change in Energy=-4.225236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.774010 5.075894 -0.173164 2 17 0 4.400729 3.955193 1.178219 3 6 0 1.334025 5.983425 -1.337229 4 6 0 0.620260 5.261577 -2.290567 5 6 0 -0.364312 5.852727 -3.073197 6 6 0 -0.628886 7.209760 -2.887656 7 6 0 0.066787 7.969126 -1.946211 8 6 0 1.041340 7.336136 -1.182380 9 1 0 1.575202 7.930472 -0.452451 10 6 0 -0.239555 9.430354 -1.769100 11 1 0 0.383534 9.861294 -0.990122 12 1 0 -1.279187 9.593838 -1.474528 13 1 0 -0.061392 9.994198 -2.686759 14 1 0 0.820801 4.207794 -2.441125 15 6 0 -1.143443 5.059408 -4.084052 16 1 0 -0.998098 5.452126 -5.090829 17 1 0 -0.834567 4.015432 -4.073233 18 1 0 -2.213537 5.102810 -3.876369 19 8 0 -1.603881 7.758293 -3.667201 20 1 0 -1.719347 8.685668 -3.455884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.393413 0.000000 3 C 2.062090 4.454871 0.000000 4 C 3.025973 5.294437 1.392616 0.000000 5 C 4.343124 6.661891 2.432081 1.389730 0.000000 6 C 4.847840 7.240206 2.785811 2.390042 1.394979 7 C 4.340915 6.682573 2.433056 2.784913 2.436204 8 C 3.021482 5.318712 1.392648 2.389390 2.784161 9 H 3.108658 5.142522 2.152206 3.378400 3.866142 10 C 5.530814 7.758629 3.813658 4.288346 3.809941 11 H 5.411271 7.464690 4.007716 4.785875 4.578983 12 H 6.207557 8.431656 4.459014 4.800240 4.169970 13 H 6.208653 8.445008 4.455864 4.797846 4.170477 14 H 3.116451 5.096993 2.152870 1.083209 2.123632 15 C 5.535499 7.723253 3.812701 2.523511 1.502740 16 H 6.209168 8.407681 4.450909 3.239885 2.152441 17 H 5.418205 7.415504 4.007681 2.616733 2.144029 18 H 6.212091 8.403237 4.450608 3.251212 2.151068 19 O 6.210434 8.602152 4.148520 3.616008 2.349586 20 H 6.633022 9.017075 4.594986 4.307682 3.163562 6 7 8 9 10 6 C 0.000000 7 C 1.395320 0.000000 8 C 2.390312 1.390636 0.000000 9 H 3.362685 2.123235 1.082146 0.000000 10 C 2.516700 1.503462 2.524021 2.697509 0.000000 11 H 3.414127 2.143533 2.616505 2.331788 1.086626 12 H 2.846691 2.161901 3.250756 3.458173 1.092856 13 H 2.848772 2.160036 3.247225 3.453916 1.091678 14 H 3.363448 3.867957 3.379289 4.287455 5.371322 15 C 2.513990 3.808081 4.286778 5.368665 5.028040 16 H 2.842458 4.166280 4.794244 5.854795 5.237897 17 H 3.413448 4.579122 4.785721 5.851887 5.914765 18 H 2.815655 4.140188 4.779073 5.837245 5.202386 19 O 1.363523 2.407777 3.653731 4.524471 2.874015 20 H 1.921013 2.445980 3.822493 4.521613 2.364229 11 12 13 14 15 11 H 0.000000 12 H 1.752377 0.000000 13 H 1.759034 1.764318 0.000000 14 H 5.853091 5.861205 5.858419 0.000000 15 C 5.912882 5.233459 5.241700 2.698650 0.000000 16 H 6.177821 5.505490 5.223733 3.446402 1.090391 17 H 6.720375 6.170053 6.185932 2.332600 1.088764 18 H 6.141528 5.177951 5.474722 3.473930 1.090925 19 O 3.941978 2.877928 2.887874 4.470837 2.769431 20 H 3.447345 2.223575 2.247803 5.247232 3.725054 16 17 18 19 20 16 H 0.000000 17 H 1.768144 0.000000 18 H 1.753348 1.767117 0.000000 19 O 2.777066 3.842618 2.732585 0.000000 20 H 3.694461 4.793231 3.641140 0.958130 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.449517 -0.014482 0.010721 2 17 0 3.841912 0.031290 -0.041955 3 6 0 -0.612489 0.003291 0.016444 4 6 0 -1.321093 1.202148 0.017538 5 6 0 -2.710418 1.233574 0.005797 6 6 0 -3.398181 0.019957 -0.003135 7 6 0 -2.725631 -1.202575 -0.000232 8 6 0 -1.335106 -1.187182 0.008202 9 1 0 -0.820004 -2.138870 0.007880 10 6 0 -3.493858 -2.494917 -0.009104 11 1 0 -2.815981 -3.344132 -0.017732 12 1 0 -4.128751 -2.583088 -0.894243 13 1 0 -4.134023 -2.589944 0.870054 14 1 0 -0.794071 2.148470 0.025531 15 6 0 -3.464876 2.533036 -0.014673 16 1 0 -4.101266 2.633685 0.865003 17 1 0 -2.776398 3.376088 -0.040477 18 1 0 -4.115918 2.594843 -0.887853 19 8 0 -4.760043 0.085126 -0.019844 20 1 0 -5.137182 -0.795452 -0.038843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7739604 0.2468553 0.2173011 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.5849627727 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.5719019785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.449517 -0.014482 0.010721 2 Cl 2 1.9735 1.100 3.841912 0.031290 -0.041955 3 C 3 1.9255 1.100 -0.612489 0.003291 0.016444 4 C 4 1.9255 1.100 -1.321093 1.202148 0.017538 5 C 5 1.9255 1.100 -2.710418 1.233574 0.005797 6 C 6 1.9255 1.100 -3.398181 0.019957 -0.003135 7 C 7 1.9255 1.100 -2.725631 -1.202575 -0.000232 8 C 8 1.9255 1.100 -1.335106 -1.187182 0.008202 9 H 9 1.4430 1.100 -0.820004 -2.138870 0.007880 10 C 10 1.9255 1.100 -3.493858 -2.494917 -0.009104 11 H 11 1.4430 1.100 -2.815981 -3.344132 -0.017732 12 H 12 1.4430 1.100 -4.128751 -2.583088 -0.894243 13 H 13 1.4430 1.100 -4.134023 -2.589944 0.870054 14 H 14 1.4430 1.100 -0.794071 2.148470 0.025531 15 C 15 1.9255 1.100 -3.464876 2.533036 -0.014673 16 H 16 1.4430 1.100 -4.101266 2.633685 0.865003 17 H 17 1.4430 1.100 -2.776398 3.376088 -0.040477 18 H 18 1.4430 1.100 -4.115918 2.594843 -0.887853 19 O 19 1.7500 1.100 -4.760043 0.085126 -0.019844 20 H 20 1.4430 1.100 -5.137182 -0.795452 -0.038843 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21847 LenP2D= 43350. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.12D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.73D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001244 -0.000190 -0.000505 Ang= 0.16 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9388083. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1737. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1288 242. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1737. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1691 20. Error on total polarization charges = 0.02541 SCF Done: E(RwB97XD) = -999.354058031 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21847 LenP2D= 43350. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.000468220 -0.001747417 0.000834903 2 17 -0.000717615 0.001097966 -0.000812236 3 6 0.000992255 0.001429548 0.000568579 4 6 -0.000158295 0.000652911 -0.000028762 5 6 -0.000993920 -0.000736025 -0.000041087 6 6 -0.000329266 0.000365615 0.000028405 7 6 -0.000290207 -0.000540417 -0.000445102 8 6 -0.000245948 -0.000961888 -0.000687932 9 1 0.000378866 0.000517719 0.000589777 10 6 -0.000563231 -0.001204406 0.000558795 11 1 0.000907979 0.000518111 0.000267373 12 1 -0.000591686 0.000005454 -0.000096112 13 1 0.000328926 0.000800234 -0.000625154 14 1 -0.000204576 -0.000188243 0.000010015 15 6 0.000517343 0.000720918 0.000847682 16 1 -0.000122947 0.000103407 -0.000569737 17 1 0.000107174 0.000113813 -0.000190748 18 1 -0.000113152 0.000082449 -0.000161043 19 8 0.000385990 -0.000735433 -0.000041773 20 1 0.000244091 -0.000294314 -0.000005844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747417 RMS 0.000610214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001813066 RMS 0.000450012 Search for a local minimum. Step number 21 out of a maximum of 101 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 18 19 20 21 DE= -3.50D-04 DEPred=-4.23D-04 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 5.79D-01 DXNew= 1.2000D+00 1.7379D+00 Trust test= 8.29D-01 RLast= 5.79D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 -1 0 0 -1 1 ITU= 0 Eigenvalues --- 0.00151 0.00463 0.00507 0.01403 0.01561 Eigenvalues --- 0.01861 0.02051 0.02097 0.02120 0.02157 Eigenvalues --- 0.02216 0.02343 0.06804 0.06938 0.06999 Eigenvalues --- 0.07221 0.08613 0.10811 0.13084 0.15122 Eigenvalues --- 0.15991 0.16001 0.16003 0.16025 0.16085 Eigenvalues --- 0.16162 0.16211 0.16986 0.18761 0.22647 Eigenvalues --- 0.23560 0.24481 0.25253 0.25774 0.26809 Eigenvalues --- 0.28608 0.31207 0.31706 0.37143 0.37285 Eigenvalues --- 0.37402 0.37711 0.40359 0.42484 0.43501 Eigenvalues --- 0.45160 0.46269 0.46907 0.48775 0.49896 Eigenvalues --- 0.51468 0.51620 0.55636 0.55719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-3.64894259D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84595 0.10682 0.04723 Iteration 1 RMS(Cart)= 0.01078995 RMS(Int)= 0.00012287 Iteration 2 RMS(Cart)= 0.00013046 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.52289 -0.00146 0.00572 -0.01182 -0.00610 4.51679 R2 3.89679 0.00013 -0.00049 0.00164 0.00115 3.89793 R3 2.63166 0.00060 0.00055 0.00159 0.00213 2.63379 R4 2.63172 -0.00057 -0.00046 -0.00175 -0.00221 2.62951 R5 2.62621 0.00005 -0.00015 -0.00083 -0.00098 2.62523 R6 2.04697 0.00014 -0.00011 0.00079 0.00067 2.04764 R7 2.63613 -0.00101 -0.00034 -0.00070 -0.00104 2.63509 R8 2.83977 -0.00069 -0.00053 -0.00170 -0.00223 2.83753 R9 2.63677 -0.00021 -0.00023 -0.00072 -0.00095 2.63583 R10 2.57668 -0.00084 -0.00019 -0.00207 -0.00226 2.57442 R11 2.62792 0.00023 0.00033 0.00089 0.00122 2.62914 R12 2.84113 0.00011 -0.00052 0.00129 0.00077 2.84190 R13 2.04496 0.00087 0.00039 0.00172 0.00211 2.04707 R14 2.05343 0.00093 0.00023 0.00229 0.00252 2.05594 R15 2.06520 0.00054 -0.00009 0.00167 0.00158 2.06678 R16 2.06297 0.00099 0.00055 0.00223 0.00278 2.06575 R17 2.06054 0.00055 0.00034 0.00083 0.00118 2.06172 R18 2.05747 -0.00009 -0.00011 0.00021 0.00010 2.05756 R19 2.06155 0.00009 0.00003 0.00052 0.00055 2.06210 R20 1.81060 -0.00031 -0.00007 -0.00044 -0.00051 1.81009 A1 2.11324 -0.00011 -0.00281 -0.00403 -0.00683 2.10641 A2 2.10770 0.00054 0.00253 0.00611 0.00864 2.11634 A3 2.06221 -0.00043 0.00023 -0.00213 -0.00189 2.06032 A4 2.12721 0.00033 -0.00012 0.00279 0.00268 2.12988 A5 2.09962 -0.00001 0.00015 -0.00038 -0.00023 2.09939 A6 2.05636 -0.00032 -0.00003 -0.00241 -0.00245 2.05391 A7 2.06379 -0.00018 -0.00014 -0.00151 -0.00165 2.06214 A8 2.11950 0.00105 0.00135 0.00191 0.00324 2.12274 A9 2.09982 -0.00087 -0.00121 -0.00030 -0.00152 2.09830 A10 2.12304 0.00012 0.00029 -0.00038 -0.00009 2.12296 A11 2.03860 -0.00094 -0.00100 -0.00159 -0.00260 2.03600 A12 2.12154 0.00083 0.00072 0.00198 0.00269 2.12423 A13 2.06267 0.00020 0.00004 0.00139 0.00144 2.06411 A14 2.10230 0.00024 -0.00013 0.00082 0.00069 2.10299 A15 2.11821 -0.00044 0.00008 -0.00221 -0.00213 2.11608 A16 2.12744 -0.00004 -0.00031 -0.00017 -0.00048 2.12696 A17 2.09993 0.00007 0.00036 0.00028 0.00064 2.10057 A18 2.05582 -0.00003 -0.00005 -0.00012 -0.00017 2.05565 A19 1.93163 -0.00003 0.00056 -0.00106 -0.00050 1.93114 A20 1.95086 -0.00008 0.00033 0.00015 0.00049 1.95135 A21 1.94949 0.00033 -0.00007 0.00133 0.00126 1.95074 A22 1.86809 0.00031 0.00006 0.00400 0.00406 1.87215 A23 1.87988 -0.00044 -0.00005 -0.00511 -0.00516 1.87473 A24 1.88028 -0.00009 -0.00089 0.00064 -0.00025 1.88003 A25 1.94104 0.00021 0.00018 0.00058 0.00077 1.94181 A26 1.93096 0.00004 0.00049 0.00014 0.00063 1.93159 A27 1.93854 0.00010 0.00010 0.00090 0.00100 1.93954 A28 1.89305 -0.00018 -0.00044 -0.00074 -0.00118 1.89187 A29 1.86732 -0.00025 -0.00094 -0.00059 -0.00153 1.86579 A30 1.89076 0.00006 0.00055 -0.00037 0.00018 1.89094 A31 1.92779 -0.00036 -0.00009 -0.00235 -0.00243 1.92536 A32 3.11374 0.00181 0.00372 0.00202 0.00573 3.11947 A33 3.11426 0.00091 0.00257 0.00370 0.00627 3.12053 D1 3.12839 0.00008 -0.00058 -0.00361 -0.00418 3.12420 D2 -0.01085 0.00001 -0.00025 -0.00482 -0.00506 -0.01592 D3 -0.00415 0.00010 0.00125 0.00165 0.00290 -0.00124 D4 3.13980 0.00004 0.00158 0.00045 0.00203 -3.14136 D5 -3.13138 -0.00001 0.00135 0.00511 0.00647 -3.12491 D6 0.00987 -0.00001 0.00178 0.00130 0.00309 0.01296 D7 0.00118 -0.00004 -0.00055 -0.00020 -0.00075 0.00044 D8 -3.14075 -0.00004 -0.00012 -0.00400 -0.00413 3.13831 D9 0.00345 -0.00009 -0.00040 -0.00231 -0.00271 0.00074 D10 -3.12461 -0.00032 -0.00247 -0.01133 -0.01381 -3.13842 D11 -3.14044 -0.00003 -0.00072 -0.00113 -0.00185 3.14089 D12 0.01469 -0.00025 -0.00280 -0.01016 -0.01295 0.00173 D13 0.00024 0.00002 -0.00120 0.00155 0.00035 0.00059 D14 -3.13725 -0.00015 -0.00247 -0.00018 -0.00264 -3.13989 D15 3.12846 0.00025 0.00086 0.01048 0.01133 3.13979 D16 -0.00903 0.00009 -0.00041 0.00876 0.00833 -0.00069 D17 -2.08327 0.00005 -0.01641 -0.00132 -0.01772 -2.10099 D18 0.02177 -0.00001 -0.01650 -0.00178 -0.01828 0.00350 D19 2.12226 0.00016 -0.01542 -0.00155 -0.01696 2.10530 D20 1.07213 -0.00019 -0.01853 -0.01052 -0.02905 1.04308 D21 -3.10601 -0.00024 -0.01862 -0.01098 -0.02960 -3.13562 D22 -1.00552 -0.00007 -0.01754 -0.01075 -0.02829 -1.03382 D23 -0.00304 0.00005 0.00186 -0.00017 0.00169 -0.00135 D24 3.14086 0.00001 0.00141 -0.00072 0.00068 3.14154 D25 3.13425 0.00022 0.00320 0.00163 0.00482 3.13908 D26 -0.00503 0.00017 0.00274 0.00108 0.00382 -0.00122 D27 3.12598 0.00016 -0.00986 0.03657 0.02671 -3.13050 D28 -0.01151 0.00000 -0.01114 0.03485 0.02371 0.01220 D29 0.00231 -0.00004 -0.00096 -0.00053 -0.00149 0.00082 D30 -3.13895 -0.00003 -0.00138 0.00318 0.00181 -3.13714 D31 3.14157 0.00001 -0.00050 0.00004 -0.00047 3.14111 D32 0.00032 0.00001 -0.00092 0.00375 0.00283 0.00315 D33 3.12945 0.00027 -0.01012 0.00950 -0.00061 3.12883 D34 1.04897 -0.00005 -0.01080 0.00507 -0.00573 1.04324 D35 -1.05926 -0.00010 -0.00984 0.00320 -0.00664 -1.06590 D36 -0.00976 0.00022 -0.01058 0.00892 -0.00166 -0.01142 D37 -2.09025 -0.00009 -0.01126 0.00449 -0.00677 -2.09702 D38 2.08471 -0.00014 -0.01031 0.00262 -0.00768 2.07703 Item Value Threshold Converged? Maximum Force 0.001813 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.038792 0.001800 NO RMS Displacement 0.010802 0.001200 NO Predicted change in Energy=-4.834494D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.771649 5.067232 -0.173648 2 17 0 4.399656 3.947387 1.171164 3 6 0 1.336585 5.987857 -1.334580 4 6 0 0.617118 5.263583 -2.283429 5 6 0 -0.369344 5.850598 -3.065876 6 6 0 -0.633472 7.207513 -2.882977 7 6 0 0.064458 7.968859 -1.945551 8 6 0 1.043368 7.339620 -1.183015 9 1 0 1.577600 7.937312 -0.454445 10 6 0 -0.241441 9.430745 -1.769657 11 1 0 0.384722 9.862814 -0.991911 12 1 0 -1.282360 9.595658 -1.477334 13 1 0 -0.060058 9.996191 -2.687449 14 1 0 0.815619 4.208683 -2.431407 15 6 0 -1.141698 5.060566 -4.082732 16 1 0 -1.011027 5.471126 -5.085068 17 1 0 -0.814990 4.021961 -4.091541 18 1 0 -2.211350 5.082282 -3.867956 19 8 0 -1.607805 7.751255 -3.664608 20 1 0 -1.706746 8.684282 -3.471820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.390184 0.000000 3 C 2.062698 4.452491 0.000000 4 C 3.021876 5.289063 1.393744 0.000000 5 C 4.341023 6.657182 2.434423 1.389214 0.000000 6 C 4.849342 7.238568 2.786794 2.387948 1.394430 7 C 4.346028 6.684317 2.432275 2.781746 2.435229 8 C 3.028123 5.321098 1.391478 2.387997 2.785337 9 H 3.121211 5.150351 2.152464 3.378837 3.868402 10 C 5.537708 7.762437 3.812209 4.285596 3.809724 11 H 5.418909 7.469328 4.004841 4.782777 4.579063 12 H 6.216206 8.438176 4.460434 4.798403 4.169236 13 H 6.215497 8.447839 4.455065 4.797851 4.174303 14 H 3.108156 5.088429 2.154042 1.083565 2.121927 15 C 5.531299 7.716813 3.814983 2.524310 1.501559 16 H 6.212393 8.410572 4.454712 3.247016 2.152416 17 H 5.413544 7.409059 4.011839 2.619508 2.143479 18 H 6.203098 8.389644 4.452629 3.247126 2.150960 19 O 6.210508 8.599052 4.148257 3.611987 2.346224 20 H 6.634532 9.015743 4.593513 4.302766 3.159621 6 7 8 9 10 6 C 0.000000 7 C 1.394819 0.000000 8 C 2.391467 1.391282 0.000000 9 H 3.364404 2.124616 1.083261 0.000000 10 C 2.517128 1.503870 2.523428 2.696115 0.000000 11 H 3.415183 2.144543 2.614735 2.327957 1.087957 12 H 2.846071 2.163243 3.253511 3.460604 1.093691 13 H 2.853727 2.162404 3.246265 3.450683 1.093147 14 H 3.361066 3.865129 3.378331 4.288551 5.368913 15 C 2.511391 3.805328 4.286835 5.369797 5.025858 16 H 2.829628 4.153541 4.789345 5.850277 5.221379 17 H 3.411937 4.577849 4.787471 5.855162 5.913971 18 H 2.824268 4.148164 4.785151 5.844604 5.214646 19 O 1.362325 2.408106 3.654650 4.526209 2.877235 20 H 1.918202 2.445095 3.822285 4.522106 2.366788 11 12 13 14 15 11 H 0.000000 12 H 1.756749 0.000000 13 H 1.757973 1.766020 0.000000 14 H 5.850386 5.859289 5.858977 0.000000 15 C 5.911405 5.232106 5.241865 2.698828 0.000000 16 H 6.163519 5.486449 5.208563 3.460104 1.091014 17 H 6.720310 6.174026 6.183269 2.334480 1.088814 18 H 6.153430 5.191209 5.492554 3.462570 1.091218 19 O 3.946157 2.879566 2.896566 4.465825 2.762588 20 H 3.451539 2.233535 2.246758 5.241734 3.718038 16 17 18 19 20 16 H 0.000000 17 H 1.767938 0.000000 18 H 1.753093 1.767511 0.000000 19 O 2.751879 3.836465 2.743908 0.000000 20 H 3.662099 4.787120 3.658682 0.957860 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450469 -0.013809 0.009418 2 17 0 3.839784 0.029639 -0.038159 3 6 0 -0.612188 -0.005915 0.019771 4 6 0 -1.318955 1.195323 0.014464 5 6 0 -2.707585 1.233183 0.000714 6 6 0 -3.398712 0.022102 -0.006983 7 6 0 -2.729986 -1.201942 -0.000494 8 6 0 -1.338795 -1.192591 0.012373 9 1 0 -0.827465 -2.147576 0.013070 10 6 0 -3.501279 -2.492935 -0.008989 11 1 0 -2.824028 -3.344371 -0.015261 12 1 0 -4.139326 -2.579136 -0.893084 13 1 0 -4.139966 -2.589430 0.872905 14 1 0 -0.789660 2.140803 0.019702 15 6 0 -3.459721 2.532751 -0.008954 16 1 0 -4.111502 2.619043 0.861705 17 1 0 -2.770581 3.375721 -0.007188 18 1 0 -4.096851 2.611899 -0.891313 19 8 0 -4.759007 0.094809 -0.022499 20 1 0 -5.139109 -0.784387 -0.016733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7753635 0.2468221 0.2172939 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.7314252606 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.7183614935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450469 -0.013809 0.009418 2 Cl 2 1.9735 1.100 3.839784 0.029639 -0.038159 3 C 3 1.9255 1.100 -0.612188 -0.005915 0.019771 4 C 4 1.9255 1.100 -1.318955 1.195323 0.014464 5 C 5 1.9255 1.100 -2.707585 1.233183 0.000714 6 C 6 1.9255 1.100 -3.398712 0.022102 -0.006983 7 C 7 1.9255 1.100 -2.729986 -1.201942 -0.000494 8 C 8 1.9255 1.100 -1.338795 -1.192591 0.012373 9 H 9 1.4430 1.100 -0.827465 -2.147576 0.013070 10 C 10 1.9255 1.100 -3.501279 -2.492935 -0.008989 11 H 11 1.4430 1.100 -2.824028 -3.344371 -0.015261 12 H 12 1.4430 1.100 -4.139326 -2.579136 -0.893084 13 H 13 1.4430 1.100 -4.139966 -2.589430 0.872905 14 H 14 1.4430 1.100 -0.789660 2.140803 0.019702 15 C 15 1.9255 1.100 -3.459721 2.532751 -0.008954 16 H 16 1.4430 1.100 -4.111502 2.619043 0.861705 17 H 17 1.4430 1.100 -2.770581 3.375721 -0.007188 18 H 18 1.4430 1.100 -4.096851 2.611899 -0.891313 19 O 19 1.7500 1.100 -4.759007 0.094809 -0.022499 20 H 20 1.4430 1.100 -5.139109 -0.784387 -0.016733 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21846 LenP2D= 43344. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.12D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.68D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000194 0.000019 0.000348 Ang= -0.05 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9356268. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 721 209. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-15 for 722 283. Error on total polarization charges = 0.02539 SCF Done: E(RwB97XD) = -999.354112710 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21846 LenP2D= 43344. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.000147268 -0.000679622 0.000373723 2 17 -0.000416542 0.000547891 -0.000386862 3 6 0.000212415 -0.000041051 0.000087803 4 6 0.000098935 -0.000106078 0.000029203 5 6 0.000079138 -0.000290213 -0.000045290 6 6 0.000168017 0.000012233 0.000046517 7 6 -0.000067181 0.000122407 -0.000017804 8 6 -0.000170881 -0.000101025 -0.000023695 9 1 0.000098222 0.000134121 -0.000000670 10 6 -0.000198687 -0.000329589 0.000241550 11 1 0.000100686 0.000081948 -0.000075635 12 1 0.000107309 -0.000024249 -0.000099062 13 1 0.000010318 0.000174767 -0.000110101 14 1 -0.000017007 0.000015999 0.000044007 15 6 0.000010566 0.000116660 0.000365305 16 1 -0.000034410 0.000079583 -0.000072140 17 1 0.000005342 0.000077906 -0.000058155 18 1 -0.000007952 0.000020477 -0.000139552 19 8 0.000028629 0.000107556 -0.000136325 20 1 -0.000154185 0.000080279 -0.000022817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679622 RMS 0.000186223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000936349 RMS 0.000164364 Search for a local minimum. Step number 22 out of a maximum of 101 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 19 20 21 22 DE= -5.47D-05 DEPred=-4.83D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-02 DXNew= 2.0182D+00 2.3357D-01 Trust test= 1.13D+00 RLast= 7.79D-02 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 -1 0 0 -1 ITU= 1 0 Eigenvalues --- 0.00149 0.00467 0.00558 0.01432 0.01561 Eigenvalues --- 0.01855 0.02043 0.02097 0.02138 0.02184 Eigenvalues --- 0.02227 0.02371 0.06775 0.06944 0.07003 Eigenvalues --- 0.07129 0.08604 0.10654 0.12247 0.15073 Eigenvalues --- 0.15976 0.15993 0.16002 0.16006 0.16055 Eigenvalues --- 0.16173 0.16269 0.16966 0.18594 0.22111 Eigenvalues --- 0.23692 0.24174 0.25080 0.25694 0.26141 Eigenvalues --- 0.28278 0.30782 0.31723 0.37144 0.37283 Eigenvalues --- 0.37312 0.37704 0.39992 0.42409 0.43545 Eigenvalues --- 0.44849 0.45978 0.46602 0.47991 0.50845 Eigenvalues --- 0.51443 0.51732 0.55633 0.55971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-5.44114258D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09050 -0.10423 0.01845 -0.00472 Iteration 1 RMS(Cart)= 0.00501931 RMS(Int)= 0.00001963 Iteration 2 RMS(Cart)= 0.00002072 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51679 -0.00076 -0.00008 -0.00531 -0.00540 4.51140 R2 3.89793 -0.00014 0.00008 -0.00069 -0.00061 3.89732 R3 2.63379 0.00001 0.00024 -0.00014 0.00010 2.63389 R4 2.62951 0.00016 -0.00024 0.00057 0.00033 2.62984 R5 2.62523 0.00014 -0.00012 0.00018 0.00006 2.62529 R6 2.04764 -0.00003 0.00005 -0.00011 -0.00006 2.04758 R7 2.63509 0.00008 -0.00009 -0.00014 -0.00023 2.63486 R8 2.83753 -0.00021 -0.00027 -0.00052 -0.00079 2.83675 R9 2.63583 -0.00017 -0.00014 -0.00023 -0.00036 2.63546 R10 2.57442 0.00026 -0.00023 0.00081 0.00059 2.57501 R11 2.62914 0.00000 0.00015 0.00010 0.00025 2.62939 R12 2.84190 -0.00010 0.00004 -0.00015 -0.00011 2.84180 R13 2.04707 0.00012 0.00022 -0.00008 0.00014 2.04721 R14 2.05594 0.00004 0.00025 -0.00017 0.00008 2.05602 R15 2.06678 -0.00013 0.00015 -0.00040 -0.00025 2.06653 R16 2.06575 0.00018 0.00029 -0.00005 0.00024 2.06599 R17 2.06172 0.00009 0.00013 0.00009 0.00022 2.06194 R18 2.05756 -0.00007 -0.00001 -0.00015 -0.00016 2.05740 R19 2.06210 -0.00001 0.00010 -0.00001 0.00009 2.06219 R20 1.81009 0.00009 -0.00004 0.00013 0.00009 1.81019 A1 2.10641 0.00015 -0.00080 0.00078 -0.00002 2.10639 A2 2.11634 -0.00013 0.00094 -0.00085 0.00009 2.11643 A3 2.06032 -0.00003 -0.00014 0.00004 -0.00010 2.06022 A4 2.12988 -0.00014 0.00021 -0.00042 -0.00021 2.12968 A5 2.09939 0.00005 -0.00001 0.00000 -0.00002 2.09938 A6 2.05391 0.00009 -0.00020 0.00042 0.00022 2.05413 A7 2.06214 0.00011 -0.00015 0.00038 0.00022 2.06236 A8 2.12274 0.00029 0.00050 0.00084 0.00133 2.12407 A9 2.09830 -0.00041 -0.00034 -0.00121 -0.00156 2.09675 A10 2.12296 0.00000 0.00003 0.00014 0.00017 2.12312 A11 2.03600 -0.00002 -0.00035 -0.00010 -0.00045 2.03555 A12 2.12423 0.00002 0.00032 -0.00003 0.00028 2.12451 A13 2.06411 -0.00005 0.00011 -0.00029 -0.00018 2.06393 A14 2.10299 -0.00003 0.00005 -0.00024 -0.00019 2.10280 A15 2.11608 0.00008 -0.00016 0.00054 0.00038 2.11646 A16 2.12696 0.00010 -0.00005 0.00016 0.00010 2.12706 A17 2.10057 0.00001 0.00007 0.00018 0.00026 2.10083 A18 2.05565 -0.00011 -0.00002 -0.00033 -0.00036 2.05529 A19 1.93114 0.00005 -0.00002 0.00035 0.00034 1.93147 A20 1.95135 -0.00004 0.00007 -0.00038 -0.00031 1.95104 A21 1.95074 0.00011 0.00009 0.00008 0.00017 1.95091 A22 1.87215 0.00005 0.00034 0.00070 0.00104 1.87319 A23 1.87473 -0.00012 -0.00042 -0.00041 -0.00083 1.87390 A24 1.88003 -0.00006 -0.00007 -0.00034 -0.00041 1.87962 A25 1.94181 -0.00006 0.00010 -0.00075 -0.00065 1.94116 A26 1.93159 0.00004 0.00010 0.00013 0.00023 1.93182 A27 1.93954 0.00014 0.00004 0.00078 0.00081 1.94035 A28 1.89187 -0.00001 -0.00003 0.00011 0.00008 1.89195 A29 1.86579 -0.00010 -0.00028 -0.00060 -0.00088 1.86491 A30 1.89094 -0.00001 0.00006 0.00032 0.00039 1.89133 A31 1.92536 0.00024 -0.00019 0.00090 0.00071 1.92607 A32 3.11947 0.00094 0.00060 0.00328 0.00388 3.12335 A33 3.12053 0.00040 0.00062 0.00403 0.00466 3.12518 D1 3.12420 0.00003 -0.00012 -0.00251 -0.00263 3.12157 D2 -0.01592 0.00002 -0.00021 -0.00093 -0.00114 -0.01706 D3 -0.00124 0.00000 0.00033 -0.00123 -0.00090 -0.00214 D4 -3.14136 0.00000 0.00024 0.00036 0.00060 -3.14076 D5 -3.12491 -0.00001 0.00036 0.00253 0.00289 -3.12202 D6 0.01296 0.00003 0.00009 0.00337 0.00347 0.01642 D7 0.00044 0.00002 -0.00011 0.00125 0.00114 0.00158 D8 3.13831 0.00005 -0.00037 0.00209 0.00172 3.14002 D9 0.00074 -0.00001 -0.00026 0.00032 0.00006 0.00080 D10 -3.13842 -0.00002 -0.00128 0.00152 0.00024 -3.13819 D11 3.14089 -0.00001 -0.00017 -0.00123 -0.00140 3.13950 D12 0.00173 -0.00002 -0.00120 -0.00002 -0.00122 0.00051 D13 0.00059 0.00000 -0.00004 0.00062 0.00058 0.00117 D14 -3.13989 0.00000 -0.00042 0.00038 -0.00003 -3.13992 D15 3.13979 0.00001 0.00097 -0.00056 0.00041 3.14020 D16 -0.00069 0.00001 0.00060 -0.00080 -0.00020 -0.00090 D17 -2.10099 -0.00003 -0.00647 -0.00205 -0.00852 -2.10951 D18 0.00350 -0.00005 -0.00638 -0.00232 -0.00870 -0.00521 D19 2.10530 0.00005 -0.00621 -0.00131 -0.00752 2.09777 D20 1.04308 -0.00004 -0.00752 -0.00083 -0.00835 1.03474 D21 -3.13562 -0.00006 -0.00743 -0.00110 -0.00853 3.13904 D22 -1.03382 0.00004 -0.00726 -0.00009 -0.00735 -1.04116 D23 -0.00135 0.00002 0.00025 -0.00060 -0.00035 -0.00170 D24 3.14154 0.00001 0.00009 0.00036 0.00045 -3.14119 D25 3.13908 0.00002 0.00065 -0.00035 0.00029 3.13937 D26 -0.00122 0.00001 0.00049 0.00061 0.00109 -0.00012 D27 -3.13050 -0.00008 0.00167 -0.01347 -0.01180 3.14089 D28 0.01220 -0.00008 0.00129 -0.01370 -0.01241 -0.00021 D29 0.00082 -0.00003 -0.00018 -0.00036 -0.00054 0.00028 D30 -3.13714 -0.00006 0.00008 -0.00119 -0.00110 -3.13824 D31 3.14111 -0.00002 -0.00002 -0.00133 -0.00135 3.13976 D32 0.00315 -0.00006 0.00024 -0.00215 -0.00191 0.00124 D33 3.12883 0.00007 -0.00090 0.00887 0.00797 3.13680 D34 1.04324 -0.00001 -0.00137 0.00800 0.00663 1.04987 D35 -1.06590 0.00003 -0.00138 0.00865 0.00726 -1.05864 D36 -0.01142 0.00006 -0.00107 0.00986 0.00879 -0.00263 D37 -2.09702 -0.00001 -0.00153 0.00898 0.00745 -2.08956 D38 2.07703 0.00002 -0.00155 0.00963 0.00809 2.08511 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.015970 0.001800 NO RMS Displacement 0.005021 0.001200 NO Predicted change in Energy=-8.326176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.767861 5.064281 -0.170067 2 17 0 4.396658 3.953516 1.176245 3 6 0 1.336983 5.986368 -1.334426 4 6 0 0.617649 5.262415 -2.283698 5 6 0 -0.368316 5.850097 -3.066324 6 6 0 -0.632068 7.206957 -2.883405 7 6 0 0.066005 7.968234 -1.946317 8 6 0 1.044716 7.338600 -1.183613 9 1 0 1.579798 7.936754 -0.455937 10 6 0 -0.240290 9.429972 -1.770364 11 1 0 0.391476 9.864453 -0.998457 12 1 0 -1.279305 9.593798 -1.471230 13 1 0 -0.066421 9.994459 -2.690349 14 1 0 0.814953 4.207199 -2.430776 15 6 0 -1.141689 5.062490 -4.083670 16 1 0 -1.016899 5.479577 -5.084185 17 1 0 -0.810653 4.025435 -4.099903 18 1 0 -2.210740 5.078777 -3.865214 19 8 0 -1.606234 7.750666 -3.665811 20 1 0 -1.713004 8.681474 -3.466341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.387328 0.000000 3 C 2.062374 4.449446 0.000000 4 C 3.021607 5.288226 1.393796 0.000000 5 C 4.340670 6.655929 2.434355 1.389244 0.000000 6 C 4.848998 7.235587 2.786815 2.388029 1.394307 7 C 4.346036 6.680038 2.432609 2.782012 2.435067 8 C 3.028041 5.316319 1.391652 2.388120 2.785121 9 H 3.121588 5.144405 2.152837 3.379132 3.868256 10 C 5.537976 7.757278 3.812642 4.285802 3.809384 11 H 5.419879 7.463912 4.005796 4.783487 4.579128 12 H 6.212012 8.428431 4.458388 4.797855 4.170074 13 H 6.220259 8.447639 4.457899 4.798495 4.172317 14 H 3.107933 5.089555 2.154053 1.083533 2.122065 15 C 5.531805 7.718148 3.815194 2.524903 1.501141 16 H 6.216545 8.415963 4.456264 3.249866 2.151676 17 H 5.415586 7.413434 4.013161 2.620833 2.143208 18 H 6.200064 8.386909 4.451399 3.245720 2.151206 19 O 6.210442 8.596427 4.148569 3.612102 2.346058 20 H 6.635333 9.013055 4.594679 4.303550 3.159888 6 7 8 9 10 6 C 0.000000 7 C 1.394626 0.000000 8 C 2.391281 1.391413 0.000000 9 H 3.364158 2.124569 1.083335 0.000000 10 C 2.516773 1.503813 2.523758 2.696320 0.000000 11 H 3.415107 2.144765 2.615519 2.328618 1.088000 12 H 2.847835 2.162874 3.251109 3.457034 1.093559 13 H 2.850859 2.162570 3.249379 3.454966 1.093274 14 H 3.361145 3.865360 3.378444 4.288888 5.369082 15 C 2.509798 3.803965 4.286184 5.369202 5.023823 16 H 2.824069 4.148772 4.787555 5.848182 5.214418 17 H 3.410842 4.577349 4.787923 5.855866 5.912790 18 H 2.825828 4.149060 4.784953 5.844603 5.215742 19 O 1.362636 2.408397 3.654947 4.526447 2.877253 20 H 1.918967 2.446233 3.823502 4.523238 2.367588 11 12 13 14 15 11 H 0.000000 12 H 1.757350 0.000000 13 H 1.757575 1.765749 0.000000 14 H 5.851102 5.858506 5.859742 0.000000 15 C 5.909990 5.232258 5.236589 2.700376 0.000000 16 H 6.156609 5.481707 5.197886 3.466295 1.091130 17 H 6.719987 6.175453 6.178185 2.337010 1.088730 18 H 6.155690 5.194626 5.490204 3.460070 1.091264 19 O 3.946355 2.884476 2.890875 4.465828 2.759837 20 H 3.452351 2.236269 2.244399 5.242337 3.715446 16 17 18 19 20 16 H 0.000000 17 H 1.768015 0.000000 18 H 1.752651 1.767726 0.000000 19 O 2.741705 3.833893 2.746667 0.000000 20 H 3.654330 4.784803 3.658724 0.957910 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450832 -0.011775 0.008162 2 17 0 3.837494 0.024083 -0.035325 3 6 0 -0.611487 -0.005291 0.021875 4 6 0 -1.319097 1.195510 0.016271 5 6 0 -2.707781 1.232136 0.001644 6 6 0 -3.398035 0.020701 -0.006568 7 6 0 -2.728803 -1.202841 0.000947 8 6 0 -1.337498 -1.192539 0.014967 9 1 0 -0.825837 -2.147426 0.017511 10 6 0 -3.499660 -2.494018 -0.008732 11 1 0 -2.822438 -3.345550 -0.005858 12 1 0 -4.131097 -2.583086 -0.897116 13 1 0 -4.145287 -2.587582 0.868570 14 1 0 -0.790440 2.141315 0.020565 15 6 0 -3.462584 2.529668 -0.008656 16 1 0 -4.121353 2.610237 0.857425 17 1 0 -2.775662 3.374269 0.002295 18 1 0 -4.093895 2.611406 -0.895010 19 8 0 -4.758647 0.093130 -0.022904 20 1 0 -5.139081 -0.785980 -0.028051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7765848 0.2468815 0.2173564 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.8825359010 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.8694709727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450832 -0.011775 0.008162 2 Cl 2 1.9735 1.100 3.837494 0.024083 -0.035325 3 C 3 1.9255 1.100 -0.611487 -0.005291 0.021875 4 C 4 1.9255 1.100 -1.319097 1.195510 0.016271 5 C 5 1.9255 1.100 -2.707781 1.232136 0.001644 6 C 6 1.9255 1.100 -3.398035 0.020701 -0.006568 7 C 7 1.9255 1.100 -2.728803 -1.202841 0.000947 8 C 8 1.9255 1.100 -1.337498 -1.192539 0.014967 9 H 9 1.4430 1.100 -0.825837 -2.147426 0.017511 10 C 10 1.9255 1.100 -3.499660 -2.494018 -0.008732 11 H 11 1.4430 1.100 -2.822438 -3.345550 -0.005858 12 H 12 1.4430 1.100 -4.131097 -2.583086 -0.897116 13 H 13 1.4430 1.100 -4.145287 -2.587582 0.868570 14 H 14 1.4430 1.100 -0.790440 2.141315 0.020565 15 C 15 1.9255 1.100 -3.462584 2.529668 -0.008656 16 H 16 1.4430 1.100 -4.121353 2.610237 0.857425 17 H 17 1.4430 1.100 -2.775662 3.374269 0.002295 18 H 18 1.4430 1.100 -4.093895 2.611406 -0.895010 19 O 19 1.7500 1.100 -4.758647 0.093130 -0.022904 20 H 20 1.4430 1.100 -5.139081 -0.785980 -0.028051 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21847 LenP2D= 43349. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.12D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.68D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000020 -0.000118 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9303363. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1721. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1480 1137. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1721. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1358 1133. Error on total polarization charges = 0.02536 SCF Done: E(RwB97XD) = -999.354121063 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21847 LenP2D= 43349. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.000104582 -0.000153577 -0.000028925 2 17 -0.000029286 0.000064733 0.000065261 3 6 0.000088504 0.000049476 0.000022218 4 6 -0.000054171 -0.000060065 0.000055517 5 6 0.000094166 -0.000164165 -0.000015168 6 6 -0.000013330 0.000164710 -0.000056627 7 6 0.000032128 0.000124862 0.000057323 8 6 -0.000177700 -0.000098828 -0.000054343 9 1 0.000053589 0.000062286 0.000025534 10 6 -0.000006186 -0.000222431 0.000071013 11 1 0.000009772 0.000034314 -0.000017023 12 1 0.000044637 0.000016552 -0.000012451 13 1 0.000005498 0.000092877 -0.000068763 14 1 0.000001789 0.000000911 -0.000002634 15 6 0.000030970 -0.000015634 0.000064431 16 1 -0.000015112 -0.000003434 -0.000019977 17 1 -0.000020660 0.000002516 -0.000046328 18 1 0.000025320 0.000014269 -0.000050350 19 8 0.000056686 0.000061200 0.000052575 20 1 -0.000022033 0.000029429 -0.000041283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222431 RMS 0.000070699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402657 RMS 0.000059222 Search for a local minimum. Step number 23 out of a maximum of 101 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 19 20 21 22 23 DE= -8.35D-06 DEPred=-8.33D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 2.0182D+00 1.0293D-01 Trust test= 1.00D+00 RLast= 3.43D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 -1 0 0 ITU= -1 1 0 Eigenvalues --- 0.00145 0.00435 0.00558 0.01439 0.01534 Eigenvalues --- 0.01734 0.02045 0.02093 0.02147 0.02190 Eigenvalues --- 0.02225 0.02369 0.06767 0.06900 0.07009 Eigenvalues --- 0.07170 0.08598 0.10236 0.13919 0.14884 Eigenvalues --- 0.15870 0.15996 0.16002 0.16004 0.16087 Eigenvalues --- 0.16175 0.16266 0.16937 0.18353 0.21694 Eigenvalues --- 0.23623 0.24009 0.25201 0.25835 0.26041 Eigenvalues --- 0.28516 0.29927 0.31782 0.37144 0.37277 Eigenvalues --- 0.37313 0.37724 0.39787 0.42525 0.43474 Eigenvalues --- 0.44550 0.45765 0.46671 0.47869 0.50880 Eigenvalues --- 0.51491 0.51754 0.55632 0.55928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-7.25642414D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25463 -0.25599 -0.00660 0.00133 0.00663 Iteration 1 RMS(Cart)= 0.00261793 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51140 -0.00001 -0.00105 0.00055 -0.00050 4.51090 R2 3.89732 -0.00003 -0.00019 -0.00008 -0.00027 3.89705 R3 2.63389 0.00001 0.00005 0.00000 0.00005 2.63394 R4 2.62984 0.00002 0.00006 -0.00001 0.00005 2.62989 R5 2.62529 0.00002 0.00002 -0.00006 -0.00004 2.62525 R6 2.04758 0.00000 -0.00002 0.00000 -0.00002 2.04756 R7 2.63486 0.00024 -0.00009 0.00054 0.00045 2.63531 R8 2.83675 0.00002 -0.00021 0.00020 -0.00001 2.83673 R9 2.63546 -0.00002 -0.00009 0.00004 -0.00005 2.63541 R10 2.57501 0.00001 0.00014 -0.00018 -0.00003 2.57498 R11 2.62939 -0.00007 0.00007 -0.00013 -0.00006 2.62933 R12 2.84180 -0.00009 -0.00006 -0.00030 -0.00037 2.84143 R13 2.04721 0.00008 0.00006 0.00019 0.00024 2.04745 R14 2.05602 0.00000 0.00003 0.00003 0.00006 2.05608 R15 2.06653 -0.00003 -0.00008 -0.00002 -0.00010 2.06642 R16 2.06599 0.00010 0.00009 0.00024 0.00033 2.06632 R17 2.06194 0.00000 0.00008 -0.00002 0.00005 2.06199 R18 2.05740 0.00000 -0.00004 0.00002 -0.00002 2.05738 R19 2.06219 -0.00003 0.00000 -0.00006 -0.00006 2.06213 R20 1.81019 0.00002 0.00002 0.00000 0.00001 1.81020 A1 2.10639 0.00006 -0.00017 0.00003 -0.00015 2.10625 A2 2.11643 -0.00007 0.00017 -0.00006 0.00012 2.11655 A3 2.06022 0.00001 -0.00002 0.00000 -0.00001 2.06020 A4 2.12968 -0.00004 -0.00005 -0.00003 -0.00008 2.12959 A5 2.09938 0.00002 0.00001 0.00001 0.00002 2.09939 A6 2.05413 0.00002 0.00004 0.00002 0.00006 2.05419 A7 2.06236 0.00000 0.00005 -0.00002 0.00003 2.06239 A8 2.12407 0.00001 0.00036 -0.00017 0.00020 2.12427 A9 2.09675 -0.00001 -0.00041 0.00018 -0.00023 2.09652 A10 2.12312 -0.00002 0.00005 -0.00005 0.00000 2.12312 A11 2.03555 0.00008 -0.00015 0.00020 0.00005 2.03560 A12 2.12451 -0.00005 0.00010 -0.00015 -0.00005 2.12446 A13 2.06393 -0.00003 -0.00004 -0.00010 -0.00014 2.06379 A14 2.10280 0.00001 -0.00006 0.00002 -0.00003 2.10276 A15 2.11646 0.00002 0.00009 0.00008 0.00017 2.11663 A16 2.12706 0.00008 0.00000 0.00020 0.00021 2.12726 A17 2.10083 -0.00002 0.00009 0.00000 0.00009 2.10092 A18 2.05529 -0.00006 -0.00009 -0.00020 -0.00030 2.05500 A19 1.93147 0.00003 0.00013 0.00023 0.00036 1.93183 A20 1.95104 0.00000 -0.00006 -0.00004 -0.00010 1.95093 A21 1.95091 0.00006 0.00005 0.00048 0.00052 1.95144 A22 1.87319 -0.00002 0.00028 -0.00020 0.00008 1.87327 A23 1.87390 -0.00004 -0.00023 -0.00026 -0.00050 1.87340 A24 1.87962 -0.00004 -0.00017 -0.00025 -0.00041 1.87920 A25 1.94116 0.00002 -0.00017 0.00024 0.00008 1.94124 A26 1.93182 0.00006 0.00008 0.00047 0.00055 1.93237 A27 1.94035 0.00001 0.00024 -0.00012 0.00013 1.94048 A28 1.89195 -0.00003 -0.00005 -0.00016 -0.00022 1.89173 A29 1.86491 -0.00004 -0.00024 -0.00031 -0.00056 1.86436 A30 1.89133 -0.00002 0.00013 -0.00016 -0.00003 1.89129 A31 1.92607 0.00009 0.00016 0.00036 0.00052 1.92659 A32 3.12335 0.00040 0.00129 0.00150 0.00279 3.12613 A33 3.12518 0.00003 0.00139 0.00032 0.00171 3.12689 D1 3.12157 -0.00001 -0.00084 -0.00085 -0.00169 3.11988 D2 -0.01706 -0.00002 -0.00042 -0.00186 -0.00229 -0.01934 D3 -0.00214 0.00002 -0.00015 0.00098 0.00084 -0.00130 D4 -3.14076 0.00000 0.00027 -0.00003 0.00024 -3.14052 D5 -3.12202 0.00002 0.00096 0.00141 0.00237 -3.11965 D6 0.01642 0.00003 0.00113 0.00198 0.00311 0.01953 D7 0.00158 0.00000 0.00026 -0.00043 -0.00017 0.00141 D8 3.14002 0.00001 0.00043 0.00013 0.00057 3.14059 D9 0.00080 -0.00002 -0.00001 -0.00097 -0.00099 -0.00019 D10 -3.13819 -0.00001 -0.00014 0.00007 -0.00007 -3.13826 D11 3.13950 0.00000 -0.00042 0.00002 -0.00040 3.13910 D12 0.00051 0.00001 -0.00054 0.00106 0.00051 0.00102 D13 0.00117 0.00000 0.00007 0.00041 0.00048 0.00165 D14 -3.13992 0.00002 -0.00015 0.00151 0.00136 -3.13857 D15 3.14020 -0.00001 0.00019 -0.00062 -0.00042 3.13978 D16 -0.00090 0.00001 -0.00003 0.00049 0.00046 -0.00044 D17 -2.10951 -0.00002 -0.00139 -0.00351 -0.00490 -2.11441 D18 -0.00521 -0.00001 -0.00152 -0.00323 -0.00475 -0.00996 D19 2.09777 0.00001 -0.00114 -0.00320 -0.00434 2.09344 D20 1.03474 -0.00001 -0.00152 -0.00245 -0.00397 1.03077 D21 3.13904 0.00000 -0.00164 -0.00217 -0.00382 3.13522 D22 -1.04116 0.00002 -0.00127 -0.00214 -0.00340 -1.04457 D23 -0.00170 0.00001 0.00004 0.00012 0.00015 -0.00154 D24 -3.14119 0.00002 0.00023 0.00089 0.00112 -3.14007 D25 3.13937 -0.00001 0.00027 -0.00104 -0.00077 3.13860 D26 -0.00012 0.00000 0.00046 -0.00027 0.00020 0.00008 D27 3.14089 -0.00001 -0.00361 0.00214 -0.00147 3.13941 D28 -0.00021 0.00000 -0.00383 0.00324 -0.00059 -0.00080 D29 0.00028 -0.00001 -0.00020 -0.00010 -0.00031 -0.00002 D30 -3.13824 -0.00002 -0.00037 -0.00065 -0.00103 -3.13927 D31 3.13976 -0.00001 -0.00040 -0.00089 -0.00129 3.13847 D32 0.00124 -0.00003 -0.00057 -0.00144 -0.00201 -0.00077 D33 3.13680 0.00001 0.00148 0.00203 0.00351 3.14032 D34 1.04987 0.00001 0.00108 0.00216 0.00324 1.05311 D35 -1.05864 0.00002 0.00131 0.00217 0.00348 -1.05516 D36 -0.00263 0.00002 0.00168 0.00284 0.00452 0.00189 D37 -2.08956 0.00002 0.00128 0.00296 0.00425 -2.08532 D38 2.08511 0.00002 0.00151 0.00297 0.00448 2.08959 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.009147 0.001800 NO RMS Displacement 0.002618 0.001200 NO Predicted change in Energy=-1.298193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.765873 5.062605 -0.168895 2 17 0 4.394637 3.956822 1.181085 3 6 0 1.337825 5.985916 -1.335501 4 6 0 0.617857 5.261944 -2.284316 5 6 0 -0.367699 5.850003 -3.067133 6 6 0 -0.631248 7.207125 -2.884049 7 6 0 0.067069 7.968206 -1.947023 8 6 0 1.045853 7.338246 -1.184738 9 1 0 1.581782 7.936691 -0.457734 10 6 0 -0.239953 9.429458 -1.769971 11 1 0 0.394420 9.865030 -1.000780 12 1 0 -1.277922 9.592146 -1.466813 13 1 0 -0.070594 9.994602 -2.690600 14 1 0 0.814729 4.206633 -2.431206 15 6 0 -1.141895 5.062756 -4.084123 16 1 0 -1.020852 5.482285 -5.084107 17 1 0 -0.808907 4.026399 -4.103850 18 1 0 -2.210445 5.076368 -3.863201 19 8 0 -1.606147 7.750861 -3.665493 20 1 0 -1.713901 8.681427 -3.465396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.387064 0.000000 3 C 2.062231 4.449104 0.000000 4 C 3.021376 5.289273 1.393822 0.000000 5 C 4.340398 6.656676 2.434303 1.389222 0.000000 6 C 4.848862 7.235282 2.786862 2.388237 1.394546 7 C 4.346009 6.678629 2.432745 2.782263 2.435252 8 C 3.028027 5.314650 1.391680 2.388155 2.785032 9 H 3.121838 5.141715 2.153024 3.379323 3.868295 10 C 5.537855 7.754863 3.812627 4.285856 3.809389 11 H 5.420250 7.461178 4.006192 4.783910 4.579419 12 H 6.209156 8.422955 4.456935 4.797181 4.170511 13 H 6.223274 8.448847 4.459764 4.799696 4.172259 14 H 3.107683 5.091835 2.154077 1.083520 2.122076 15 C 5.531696 7.720019 3.815253 2.525017 1.501135 16 H 6.218901 8.420641 4.457471 3.251577 2.151746 17 H 5.416331 7.417023 4.013965 2.621627 2.143590 18 H 6.197728 8.386019 4.450479 3.244474 2.151267 19 O 6.210272 8.596130 4.148597 3.612278 2.346284 20 H 6.635598 9.012542 4.595134 4.304058 3.160353 6 7 8 9 10 6 C 0.000000 7 C 1.394600 0.000000 8 C 2.391133 1.391382 0.000000 9 H 3.364042 2.124460 1.083463 0.000000 10 C 2.516554 1.503619 2.523680 2.696115 0.000000 11 H 3.415137 2.144872 2.615883 2.328780 1.088029 12 H 2.848697 2.162588 3.249548 3.454950 1.093505 13 H 2.849874 2.162901 3.251200 3.457027 1.093448 14 H 3.361380 3.865599 3.378476 4.289090 5.369124 15 C 2.509832 3.804002 4.286085 5.369229 5.023633 16 H 2.822609 4.147852 4.787582 5.848174 5.212819 17 H 3.411231 4.577890 4.788494 5.856615 5.913015 18 H 2.827141 4.149884 4.784740 5.844625 5.216689 19 O 1.362619 2.408326 3.654791 4.526272 2.877009 20 H 1.919288 2.446630 3.823843 4.523515 2.367813 11 12 13 14 15 11 H 0.000000 12 H 1.757379 0.000000 13 H 1.757419 1.765578 0.000000 14 H 5.851516 5.857730 5.861029 0.000000 15 C 5.910085 5.232991 5.235713 2.700641 0.000000 16 H 6.155080 5.481046 5.195466 3.469083 1.091158 17 H 6.720614 6.176689 6.177526 2.338037 1.088718 18 H 6.157115 5.196588 5.490262 3.458140 1.091234 19 O 3.946223 2.886565 2.888375 4.466056 2.759835 20 H 3.452574 2.239157 2.241694 5.242833 3.715480 16 17 18 19 20 16 H 0.000000 17 H 1.767889 0.000000 18 H 1.752288 1.767671 0.000000 19 O 2.738881 3.833975 2.749032 0.000000 20 H 3.651719 4.784969 3.660772 0.957916 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450814 -0.010373 0.007928 2 17 0 3.837288 0.020049 -0.035565 3 6 0 -0.611345 -0.004927 0.024172 4 6 0 -1.319420 1.195624 0.017382 5 6 0 -2.708095 1.231600 0.002416 6 6 0 -3.397934 0.019657 -0.006123 7 6 0 -2.728186 -1.203569 0.001967 8 6 0 -1.336930 -1.192466 0.017091 9 1 0 -0.824955 -2.147326 0.021059 10 6 0 -3.498399 -2.494889 -0.009538 11 1 0 -2.821162 -3.346421 -0.002342 12 1 0 -4.125791 -2.585189 -0.900592 13 1 0 -4.148333 -2.588044 0.864840 14 1 0 -0.791148 2.141630 0.021542 15 6 0 -3.463743 2.528624 -0.009077 16 1 0 -4.126464 2.607364 0.854188 17 1 0 -2.777936 3.374049 0.006190 18 1 0 -4.091612 2.611286 -0.897749 19 8 0 -4.758539 0.091422 -0.024439 20 1 0 -5.138984 -0.787681 -0.030979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7766712 0.2468957 0.2173693 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.8957111354 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.8826463277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450814 -0.010373 0.007928 2 Cl 2 1.9735 1.100 3.837288 0.020049 -0.035565 3 C 3 1.9255 1.100 -0.611345 -0.004927 0.024172 4 C 4 1.9255 1.100 -1.319420 1.195624 0.017382 5 C 5 1.9255 1.100 -2.708095 1.231600 0.002416 6 C 6 1.9255 1.100 -3.397934 0.019657 -0.006123 7 C 7 1.9255 1.100 -2.728186 -1.203569 0.001967 8 C 8 1.9255 1.100 -1.336930 -1.192466 0.017091 9 H 9 1.4430 1.100 -0.824955 -2.147326 0.021059 10 C 10 1.9255 1.100 -3.498399 -2.494889 -0.009538 11 H 11 1.4430 1.100 -2.821162 -3.346421 -0.002342 12 H 12 1.4430 1.100 -4.125791 -2.585189 -0.900592 13 H 13 1.4430 1.100 -4.148333 -2.588044 0.864840 14 H 14 1.4430 1.100 -0.791148 2.141630 0.021542 15 C 15 1.9255 1.100 -3.463743 2.528624 -0.009077 16 H 16 1.4430 1.100 -4.126464 2.607364 0.854188 17 H 17 1.4430 1.100 -2.777936 3.374049 0.006190 18 H 18 1.4430 1.100 -4.091612 2.611286 -0.897749 19 O 19 1.7500 1.100 -4.758539 0.091422 -0.024439 20 H 20 1.4430 1.100 -5.138984 -0.787681 -0.030979 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43352. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.12D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.68D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000013 -0.000065 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9303363. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1755. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1076 11. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1760 1636. Error on total polarization charges = 0.02535 SCF Done: E(RwB97XD) = -999.354121647 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43352. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.000105199 -0.000004498 -0.000072579 2 17 0.000036379 -0.000039289 0.000146713 3 6 -0.000032067 0.000017142 0.000040796 4 6 -0.000017984 0.000008872 -0.000021672 5 6 0.000009834 -0.000013408 -0.000010459 6 6 -0.000052489 0.000028602 -0.000013656 7 6 0.000028401 0.000017435 0.000009703 8 6 -0.000020010 -0.000037082 -0.000004338 9 1 -0.000005034 -0.000015530 0.000013853 10 6 0.000041241 -0.000011246 -0.000023686 11 1 -0.000003016 -0.000005255 -0.000005639 12 1 0.000006624 0.000009661 0.000008452 13 1 0.000012056 0.000004554 -0.000003672 14 1 -0.000007300 -0.000006993 -0.000000980 15 6 0.000028528 0.000011535 -0.000042964 16 1 0.000017026 -0.000002666 0.000002935 17 1 -0.000001214 0.000001502 0.000003823 18 1 -0.000004267 0.000009141 -0.000005570 19 8 0.000041311 0.000015046 -0.000004172 20 1 0.000027182 0.000012478 -0.000016888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146713 RMS 0.000032025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229446 RMS 0.000034863 Search for a local minimum. Step number 24 out of a maximum of 101 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 19 20 21 22 23 24 DE= -5.85D-07 DEPred=-1.30D-06 R= 4.51D-01 Trust test= 4.51D-01 RLast= 1.59D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 -1 0 ITU= 0 -1 1 0 Eigenvalues --- 0.00146 0.00363 0.00570 0.01397 0.01482 Eigenvalues --- 0.01678 0.02051 0.02126 0.02158 0.02176 Eigenvalues --- 0.02232 0.02406 0.06796 0.06932 0.06995 Eigenvalues --- 0.07197 0.08531 0.09662 0.13337 0.15515 Eigenvalues --- 0.15961 0.16001 0.16003 0.16033 0.16086 Eigenvalues --- 0.16153 0.16344 0.17342 0.18940 0.21582 Eigenvalues --- 0.23679 0.23882 0.25175 0.25656 0.26377 Eigenvalues --- 0.28380 0.28665 0.32063 0.37162 0.37254 Eigenvalues --- 0.37398 0.37734 0.39615 0.42471 0.43185 Eigenvalues --- 0.44001 0.45446 0.46432 0.47790 0.50598 Eigenvalues --- 0.51470 0.52234 0.55661 0.55989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.81189118D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34350 -0.29373 -0.07259 0.02277 0.00006 Iteration 1 RMS(Cart)= 0.00226993 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51090 0.00013 -0.00030 0.00084 0.00054 4.51144 R2 3.89705 0.00001 -0.00015 0.00010 -0.00005 3.89700 R3 2.63394 0.00002 -0.00003 0.00002 -0.00001 2.63393 R4 2.62989 -0.00005 0.00008 -0.00008 0.00001 2.62990 R5 2.62525 0.00002 0.00001 0.00003 0.00004 2.62529 R6 2.04756 0.00001 -0.00003 0.00000 -0.00003 2.04753 R7 2.63531 0.00005 0.00017 -0.00004 0.00013 2.63543 R8 2.83673 0.00000 0.00001 -0.00006 -0.00005 2.83668 R9 2.63541 0.00000 -0.00001 0.00007 0.00006 2.63547 R10 2.57498 -0.00002 0.00007 -0.00010 -0.00003 2.57495 R11 2.62933 -0.00003 -0.00004 -0.00002 -0.00006 2.62927 R12 2.84143 -0.00001 -0.00015 -0.00010 -0.00025 2.84118 R13 2.04745 0.00000 0.00004 -0.00002 0.00002 2.04747 R14 2.05608 -0.00001 -0.00003 -0.00006 -0.00010 2.05598 R15 2.06642 0.00001 -0.00008 -0.00003 -0.00011 2.06631 R16 2.06632 0.00000 0.00006 -0.00002 0.00004 2.06636 R17 2.06199 -0.00001 0.00000 -0.00004 -0.00003 2.06196 R18 2.05738 0.00000 -0.00002 -0.00002 -0.00004 2.05734 R19 2.06213 0.00001 -0.00003 0.00003 0.00000 2.06214 R20 1.81020 0.00000 0.00002 -0.00002 0.00000 1.81020 A1 2.10625 0.00011 0.00010 0.00052 0.00062 2.10687 A2 2.11655 -0.00011 -0.00015 -0.00049 -0.00065 2.11590 A3 2.06020 -0.00001 0.00003 -0.00003 0.00000 2.06021 A4 2.12959 -0.00001 -0.00010 -0.00001 -0.00011 2.12949 A5 2.09939 0.00001 0.00001 0.00002 0.00003 2.09942 A6 2.05419 0.00000 0.00009 -0.00001 0.00008 2.05427 A7 2.06239 0.00000 0.00006 0.00004 0.00010 2.06250 A8 2.12427 -0.00002 0.00006 -0.00003 0.00003 2.12429 A9 2.09652 0.00002 -0.00012 -0.00001 -0.00013 2.09639 A10 2.12312 -0.00002 0.00001 -0.00006 -0.00005 2.12307 A11 2.03560 0.00004 0.00005 -0.00005 0.00001 2.03561 A12 2.12446 -0.00002 -0.00006 0.00011 0.00004 2.12450 A13 2.06379 0.00000 -0.00009 0.00001 -0.00008 2.06370 A14 2.10276 0.00001 -0.00004 0.00004 0.00000 2.10276 A15 2.11663 -0.00002 0.00013 -0.00004 0.00008 2.11671 A16 2.12726 0.00004 0.00009 0.00005 0.00014 2.12740 A17 2.10092 -0.00003 0.00003 -0.00008 -0.00005 2.10087 A18 2.05500 -0.00001 -0.00012 0.00003 -0.00009 2.05491 A19 1.93183 0.00000 0.00015 0.00001 0.00017 1.93200 A20 1.95093 0.00000 -0.00006 -0.00005 -0.00011 1.95083 A21 1.95144 0.00001 0.00016 0.00019 0.00035 1.95178 A22 1.87327 -0.00001 -0.00001 -0.00010 -0.00011 1.87316 A23 1.87340 0.00000 -0.00009 -0.00004 -0.00013 1.87327 A24 1.87920 0.00000 -0.00016 -0.00003 -0.00019 1.87902 A25 1.94124 0.00001 -0.00002 0.00018 0.00016 1.94140 A26 1.93237 -0.00001 0.00019 -0.00009 0.00010 1.93247 A27 1.94048 -0.00001 0.00006 -0.00014 -0.00008 1.94040 A28 1.89173 0.00001 -0.00004 0.00004 -0.00001 1.89173 A29 1.86436 0.00001 -0.00020 0.00006 -0.00014 1.86422 A30 1.89129 0.00000 0.00000 -0.00006 -0.00005 1.89124 A31 1.92659 -0.00001 0.00027 -0.00012 0.00015 1.92674 A32 3.12613 0.00023 0.00102 0.00137 0.00239 3.12852 A33 3.12689 -0.00004 0.00068 -0.00046 0.00022 3.12711 D1 3.11988 -0.00002 -0.00061 -0.00099 -0.00161 3.11828 D2 -0.01934 -0.00001 -0.00073 -0.00063 -0.00136 -0.02070 D3 -0.00130 -0.00001 0.00018 -0.00065 -0.00047 -0.00177 D4 -3.14052 -0.00001 0.00007 -0.00029 -0.00022 -3.14075 D5 -3.11965 0.00001 0.00081 0.00070 0.00151 -3.11814 D6 0.01953 0.00001 0.00117 0.00060 0.00177 0.02131 D7 0.00141 0.00001 0.00001 0.00037 0.00038 0.00179 D8 3.14059 0.00000 0.00037 0.00027 0.00065 3.14124 D9 -0.00019 0.00001 -0.00027 0.00036 0.00009 -0.00010 D10 -3.13826 0.00001 0.00030 0.00034 0.00064 -3.13762 D11 3.13910 0.00000 -0.00017 0.00001 -0.00016 3.13894 D12 0.00102 0.00000 0.00041 -0.00001 0.00040 0.00143 D13 0.00165 0.00001 0.00018 0.00022 0.00041 0.00205 D14 -3.13857 0.00000 0.00052 -0.00047 0.00006 -3.13851 D15 3.13978 0.00000 -0.00038 0.00024 -0.00014 3.13964 D16 -0.00044 -0.00001 -0.00004 -0.00045 -0.00049 -0.00093 D17 -2.11441 0.00000 -0.00172 0.00001 -0.00171 -2.11612 D18 -0.00996 0.00001 -0.00166 0.00012 -0.00154 -0.01150 D19 2.09344 -0.00001 -0.00149 -0.00011 -0.00159 2.09184 D20 1.03077 0.00000 -0.00113 -0.00001 -0.00114 1.02963 D21 3.13522 0.00001 -0.00107 0.00010 -0.00097 3.13425 D22 -1.04457 0.00000 -0.00090 -0.00012 -0.00103 -1.04559 D23 -0.00154 -0.00001 0.00000 -0.00049 -0.00049 -0.00204 D24 -3.14007 0.00000 0.00039 -0.00018 0.00021 -3.13986 D25 3.13860 0.00000 -0.00036 0.00024 -0.00012 3.13847 D26 0.00008 0.00001 0.00004 0.00054 0.00058 0.00066 D27 3.13941 0.00001 -0.00171 0.00003 -0.00168 3.13774 D28 -0.00080 0.00000 -0.00137 -0.00066 -0.00203 -0.00282 D29 -0.00002 0.00000 -0.00010 0.00019 0.00009 0.00006 D30 -3.13927 0.00001 -0.00045 0.00028 -0.00017 -3.13944 D31 3.13847 0.00000 -0.00050 -0.00013 -0.00062 3.13785 D32 -0.00077 0.00000 -0.00085 -0.00003 -0.00088 -0.00165 D33 3.14032 0.00000 0.00161 0.00134 0.00296 -3.13991 D34 1.05311 0.00002 0.00157 0.00149 0.00306 1.05617 D35 -1.05516 0.00001 0.00170 0.00143 0.00313 -1.05203 D36 0.00189 0.00000 0.00202 0.00166 0.00368 0.00557 D37 -2.08532 0.00002 0.00198 0.00181 0.00379 -2.08153 D38 2.08959 0.00001 0.00211 0.00175 0.00386 2.09345 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.010429 0.001800 NO RMS Displacement 0.002270 0.001200 NO Predicted change in Energy=-5.431850D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.764785 5.061933 -0.168142 2 17 0 4.393396 3.961144 1.186603 3 6 0 1.338263 5.985127 -1.336657 4 6 0 0.618226 5.261530 -2.285698 5 6 0 -0.367474 5.850007 -3.068058 6 6 0 -0.631039 7.207114 -2.884382 7 6 0 0.067807 7.967909 -1.947473 8 6 0 1.046605 7.337499 -1.185638 9 1 0 1.583051 7.935756 -0.458847 10 6 0 -0.239338 9.428893 -1.769550 11 1 0 0.397435 9.865055 -1.002755 12 1 0 -1.276237 9.590937 -1.462626 13 1 0 -0.073846 9.994292 -2.690750 14 1 0 0.814976 4.206264 -2.432954 15 6 0 -1.142399 5.063156 -4.084758 16 1 0 -1.023128 5.483617 -5.084544 17 1 0 -0.808822 4.027036 -4.105894 18 1 0 -2.210663 5.075864 -3.862392 19 8 0 -1.606123 7.751122 -3.665376 20 1 0 -1.714991 8.681271 -3.463950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.387351 0.000000 3 C 2.062203 4.449403 0.000000 4 C 3.021854 5.291483 1.393817 0.000000 5 C 4.340693 6.658515 2.434244 1.389243 0.000000 6 C 4.848853 7.235619 2.786907 2.388384 1.394612 7 C 4.345619 6.677373 2.432813 2.782417 2.435301 8 C 3.027481 5.313032 1.391683 2.388156 2.784917 9 H 3.120876 5.138393 2.153004 3.379314 3.868189 10 C 5.537111 7.752247 3.812577 4.285876 3.809326 11 H 5.419493 7.457691 4.006306 4.784050 4.579430 12 H 6.206241 8.417702 4.455709 4.796895 4.171069 13 H 6.224913 8.449200 4.461056 4.800215 4.171772 14 H 3.108584 5.095721 2.154077 1.083504 2.122129 15 C 5.532266 7.723128 3.815203 2.525028 1.501107 16 H 6.220700 8.425197 4.458064 3.252215 2.151822 17 H 5.417339 7.421451 4.014071 2.621746 2.143622 18 H 6.196996 8.387404 4.449828 3.243924 2.151188 19 O 6.210251 8.596503 4.148624 3.612382 2.346333 20 H 6.635536 9.012193 4.595315 4.304277 3.160473 6 7 8 9 10 6 C 0.000000 7 C 1.394630 0.000000 8 C 2.391071 1.391350 0.000000 9 H 3.363976 2.124384 1.083472 0.000000 10 C 2.516462 1.503485 2.523595 2.696016 0.000000 11 H 3.415104 2.144834 2.615990 2.328887 1.087977 12 H 2.849611 2.162348 3.248122 3.452930 1.093444 13 H 2.848915 2.163043 3.252587 3.458941 1.093469 14 H 3.361524 3.865737 3.378473 4.289073 5.369127 15 C 2.509770 3.803968 4.285939 5.369092 5.023481 16 H 2.822213 4.147657 4.787707 5.848268 5.212361 17 H 3.411245 4.577962 4.788494 5.856629 5.912941 18 H 2.827356 4.149972 4.784329 5.844260 5.216797 19 O 1.362603 2.408367 3.654744 4.526230 2.877008 20 H 1.919372 2.446825 3.823982 4.523662 2.368011 11 12 13 14 15 11 H 0.000000 12 H 1.757214 0.000000 13 H 1.757310 1.765426 0.000000 14 H 5.851643 5.857423 5.861546 0.000000 15 C 5.909998 5.233955 5.234612 2.700747 0.000000 16 H 6.154348 5.482010 5.193994 3.470041 1.091140 17 H 6.720640 6.177567 6.176647 2.338284 1.088699 18 H 6.157602 5.197876 5.489050 3.457454 1.091236 19 O 3.946203 2.888919 2.886102 4.466161 2.759725 20 H 3.452705 2.241717 2.239468 5.243030 3.715376 16 17 18 19 20 16 H 0.000000 17 H 1.767855 0.000000 18 H 1.752187 1.767623 0.000000 19 O 2.737791 3.833870 2.749780 0.000000 20 H 3.651026 4.784886 3.661067 0.957916 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450768 -0.008943 0.008044 2 17 0 3.837568 0.016149 -0.036682 3 6 0 -0.611352 -0.003813 0.025728 4 6 0 -1.320363 1.196179 0.018739 5 6 0 -2.709080 1.230918 0.002842 6 6 0 -3.397987 0.018372 -0.006341 7 6 0 -2.727205 -1.204316 0.002505 8 6 0 -1.336002 -1.191926 0.018456 9 1 0 -0.823229 -2.146365 0.023174 10 6 0 -3.496250 -2.496168 -0.009996 11 1 0 -2.818526 -3.347204 0.000989 12 1 0 -4.120065 -2.588224 -0.903304 13 1 0 -4.149650 -2.588834 0.861873 14 1 0 -0.792873 2.142601 0.023246 15 6 0 -3.465889 2.527222 -0.009683 16 1 0 -4.130569 2.605116 0.852129 17 1 0 -2.780994 3.373328 0.007257 18 1 0 -4.091998 2.609575 -0.899628 19 8 0 -4.758619 0.089051 -0.025635 20 1 0 -5.138470 -0.790292 -0.034060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7767600 0.2468875 0.2173655 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.8852857501 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.8722209816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450768 -0.008943 0.008044 2 Cl 2 1.9735 1.100 3.837568 0.016149 -0.036682 3 C 3 1.9255 1.100 -0.611352 -0.003813 0.025728 4 C 4 1.9255 1.100 -1.320363 1.196179 0.018739 5 C 5 1.9255 1.100 -2.709080 1.230918 0.002842 6 C 6 1.9255 1.100 -3.397987 0.018372 -0.006341 7 C 7 1.9255 1.100 -2.727205 -1.204316 0.002505 8 C 8 1.9255 1.100 -1.336002 -1.191926 0.018456 9 H 9 1.4430 1.100 -0.823229 -2.146365 0.023174 10 C 10 1.9255 1.100 -3.496250 -2.496168 -0.009996 11 H 11 1.4430 1.100 -2.818526 -3.347204 0.000989 12 H 12 1.4430 1.100 -4.120065 -2.588224 -0.903304 13 H 13 1.4430 1.100 -4.149650 -2.588834 0.861873 14 H 14 1.4430 1.100 -0.792873 2.142601 0.023246 15 C 15 1.9255 1.100 -3.465889 2.527222 -0.009683 16 H 16 1.4430 1.100 -4.130569 2.605116 0.852129 17 H 17 1.4430 1.100 -2.780994 3.373328 0.007257 18 H 18 1.4430 1.100 -4.091998 2.609575 -0.899628 19 O 19 1.7500 1.100 -4.758619 0.089051 -0.025635 20 H 20 1.4430 1.100 -5.138470 -0.790292 -0.034060 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21847 LenP2D= 43349. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.12D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.68D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000009 -0.000118 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9345675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1730. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1007 260. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1730. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1320 614. Error on total polarization charges = 0.02535 SCF Done: E(RwB97XD) = -999.354121709 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21847 LenP2D= 43349. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.000090090 0.000017972 -0.000057044 2 17 0.000037937 -0.000046398 0.000141398 3 6 -0.000039555 0.000002927 0.000011000 4 6 -0.000041763 0.000041751 -0.000006137 5 6 -0.000006601 0.000022819 -0.000002242 6 6 0.000008528 0.000002937 -0.000018190 7 6 -0.000007591 -0.000060774 -0.000027770 8 6 0.000019448 -0.000016276 0.000012788 9 1 -0.000022494 -0.000023193 0.000028564 10 6 0.000037027 0.000069357 -0.000053660 11 1 0.000026273 -0.000003734 0.000022986 12 1 -0.000042683 0.000008784 0.000011873 13 1 0.000030523 -0.000017703 -0.000000159 14 1 -0.000012520 -0.000016849 0.000000552 15 6 0.000016169 0.000006397 -0.000064571 16 1 0.000030793 0.000004880 -0.000002491 17 1 0.000006881 -0.000010108 0.000009975 18 1 -0.000009051 0.000007988 0.000000506 19 8 0.000012874 -0.000002313 0.000006393 20 1 0.000045895 0.000011537 -0.000013771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141398 RMS 0.000034442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180079 RMS 0.000033221 Search for a local minimum. Step number 25 out of a maximum of 101 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 19 20 21 22 23 24 25 DE= -6.13D-08 DEPred=-5.43D-07 R= 1.13D-01 Trust test= 1.13D-01 RLast= 1.05D-02 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 -1 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00146 0.00325 0.00583 0.01378 0.01450 Eigenvalues --- 0.01642 0.02039 0.02126 0.02171 0.02205 Eigenvalues --- 0.02231 0.02499 0.06665 0.06778 0.06966 Eigenvalues --- 0.07120 0.07451 0.08905 0.11420 0.15390 Eigenvalues --- 0.15936 0.15989 0.16002 0.16009 0.16113 Eigenvalues --- 0.16119 0.16369 0.17286 0.18702 0.20880 Eigenvalues --- 0.23635 0.24017 0.25126 0.25648 0.26563 Eigenvalues --- 0.27403 0.28487 0.32452 0.37173 0.37265 Eigenvalues --- 0.37334 0.37820 0.39602 0.42215 0.42689 Eigenvalues --- 0.44026 0.45149 0.46383 0.47886 0.50910 Eigenvalues --- 0.51439 0.54310 0.55702 0.57760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.64352591D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.96683 -0.85330 -0.17209 0.05524 0.00331 Iteration 1 RMS(Cart)= 0.00305669 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51144 0.00013 0.00080 0.00073 0.00154 4.51298 R2 3.89700 0.00002 -0.00005 -0.00001 -0.00006 3.89694 R3 2.63393 0.00002 -0.00002 0.00000 -0.00001 2.63392 R4 2.62990 -0.00005 0.00000 -0.00002 -0.00002 2.62988 R5 2.62529 0.00000 0.00003 0.00001 0.00004 2.62533 R6 2.04753 0.00001 -0.00003 0.00001 -0.00002 2.04750 R7 2.63543 -0.00001 0.00019 -0.00009 0.00010 2.63553 R8 2.83668 0.00001 0.00000 0.00004 0.00004 2.83672 R9 2.63547 -0.00002 0.00007 -0.00005 0.00003 2.63550 R10 2.57495 -0.00003 -0.00006 0.00000 -0.00006 2.57488 R11 2.62927 -0.00002 -0.00008 0.00001 -0.00007 2.62920 R12 2.84118 0.00004 -0.00028 0.00012 -0.00016 2.84101 R13 2.04747 0.00000 0.00003 -0.00004 -0.00001 2.04745 R14 2.05598 0.00003 -0.00010 0.00001 -0.00010 2.05588 R15 2.06631 0.00006 -0.00011 0.00005 -0.00007 2.06624 R16 2.06636 -0.00001 0.00005 -0.00007 -0.00001 2.06634 R17 2.06196 -0.00001 -0.00004 -0.00001 -0.00006 2.06190 R18 2.05734 0.00001 -0.00003 0.00001 -0.00002 2.05732 R19 2.06214 0.00002 -0.00001 0.00003 0.00002 2.06216 R20 1.81020 0.00000 0.00000 0.00001 0.00001 1.81021 A1 2.10687 0.00012 0.00061 0.00057 0.00118 2.10804 A2 2.11590 -0.00011 -0.00064 -0.00061 -0.00125 2.11465 A3 2.06021 -0.00001 0.00001 0.00003 0.00004 2.06025 A4 2.12949 0.00000 -0.00011 -0.00004 -0.00015 2.12933 A5 2.09942 0.00000 0.00003 0.00003 0.00006 2.09948 A6 2.05427 -0.00001 0.00008 0.00002 0.00009 2.05437 A7 2.06250 -0.00001 0.00009 0.00002 0.00012 2.06261 A8 2.12429 -0.00002 -0.00004 0.00001 -0.00003 2.12426 A9 2.09639 0.00003 -0.00006 -0.00003 -0.00009 2.09630 A10 2.12307 0.00000 -0.00006 0.00002 -0.00004 2.12303 A11 2.03561 0.00003 0.00005 0.00001 0.00006 2.03567 A12 2.12450 -0.00003 0.00001 -0.00003 -0.00002 2.12448 A13 2.06370 0.00001 -0.00009 0.00001 -0.00009 2.06362 A14 2.10276 0.00003 0.00000 0.00005 0.00006 2.10282 A15 2.11671 -0.00003 0.00009 -0.00006 0.00003 2.11674 A16 2.12740 0.00001 0.00015 -0.00003 0.00012 2.12752 A17 2.10087 -0.00002 -0.00006 -0.00001 -0.00007 2.10081 A18 2.05491 0.00001 -0.00010 0.00004 -0.00005 2.05486 A19 1.93200 -0.00002 0.00018 -0.00010 0.00008 1.93208 A20 1.95083 0.00000 -0.00010 -0.00002 -0.00012 1.95071 A21 1.95178 -0.00001 0.00038 -0.00009 0.00029 1.95207 A22 1.87316 0.00001 -0.00018 0.00010 -0.00008 1.87308 A23 1.87327 0.00001 -0.00012 0.00001 -0.00011 1.87317 A24 1.87902 0.00002 -0.00020 0.00011 -0.00009 1.87893 A25 1.94140 0.00000 0.00020 -0.00003 0.00017 1.94157 A26 1.93247 -0.00002 0.00014 -0.00009 0.00006 1.93252 A27 1.94040 -0.00001 -0.00011 -0.00007 -0.00018 1.94022 A28 1.89173 0.00001 -0.00003 0.00009 0.00006 1.89178 A29 1.86422 0.00002 -0.00014 0.00012 -0.00002 1.86420 A30 1.89124 0.00000 -0.00008 -0.00001 -0.00009 1.89115 A31 1.92674 -0.00004 0.00017 -0.00014 0.00004 1.92678 A32 3.12852 0.00018 0.00238 0.00141 0.00379 3.13232 A33 3.12711 -0.00002 0.00011 -0.00039 -0.00028 3.12682 D1 3.11828 0.00000 -0.00158 -0.00014 -0.00171 3.11656 D2 -0.02070 0.00000 -0.00149 -0.00025 -0.00174 -0.02244 D3 -0.00177 0.00000 -0.00032 0.00023 -0.00009 -0.00186 D4 -3.14075 0.00000 -0.00023 0.00011 -0.00012 -3.14087 D5 -3.11814 -0.00001 0.00154 0.00003 0.00156 -3.11658 D6 0.02131 -0.00001 0.00185 -0.00001 0.00184 0.02315 D7 0.00179 0.00000 0.00028 -0.00032 -0.00004 0.00175 D8 3.14124 -0.00001 0.00060 -0.00036 0.00024 3.14148 D9 -0.00010 0.00000 -0.00002 0.00002 -0.00001 -0.00011 D10 -3.13762 0.00000 0.00065 -0.00007 0.00058 -3.13704 D11 3.13894 0.00000 -0.00011 0.00013 0.00002 3.13896 D12 0.00143 0.00000 0.00056 0.00004 0.00060 0.00203 D13 0.00205 0.00000 0.00041 -0.00018 0.00024 0.00229 D14 -3.13851 0.00000 0.00022 0.00043 0.00065 -3.13786 D15 3.13964 0.00000 -0.00025 -0.00009 -0.00034 3.13930 D16 -0.00093 0.00000 -0.00044 0.00051 0.00007 -0.00086 D17 -2.11612 0.00000 -0.00165 0.00033 -0.00133 -2.11745 D18 -0.01150 0.00001 -0.00146 0.00036 -0.00110 -0.01260 D19 2.09184 -0.00001 -0.00154 0.00024 -0.00130 2.09055 D20 1.02963 0.00000 -0.00097 0.00024 -0.00073 1.02890 D21 3.13425 0.00001 -0.00078 0.00027 -0.00051 3.13374 D22 -1.04559 -0.00001 -0.00085 0.00015 -0.00070 -1.04629 D23 -0.00204 0.00000 -0.00044 0.00009 -0.00036 -0.00239 D24 -3.13986 -0.00001 0.00030 0.00001 0.00031 -3.13954 D25 3.13847 -0.00001 -0.00024 -0.00055 -0.00079 3.13769 D26 0.00066 -0.00001 0.00051 -0.00063 -0.00012 0.00053 D27 3.13774 0.00001 -0.00118 0.00005 -0.00113 3.13661 D28 -0.00282 0.00001 -0.00138 0.00066 -0.00072 -0.00354 D29 0.00006 0.00000 0.00008 0.00017 0.00025 0.00032 D30 -3.13944 0.00001 -0.00023 0.00021 -0.00002 -3.13946 D31 3.13785 0.00001 -0.00067 0.00025 -0.00042 3.13743 D32 -0.00165 0.00001 -0.00098 0.00029 -0.00069 -0.00234 D33 -3.13991 0.00000 0.00279 0.00047 0.00326 -3.13665 D34 1.05617 0.00001 0.00296 0.00042 0.00338 1.05955 D35 -1.05203 0.00000 0.00302 0.00035 0.00338 -1.04865 D36 0.00557 0.00000 0.00356 0.00038 0.00395 0.00952 D37 -2.08153 0.00001 0.00373 0.00034 0.00407 -2.07747 D38 2.09345 0.00000 0.00379 0.00027 0.00406 2.09752 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.015278 0.001800 NO RMS Displacement 0.003059 0.001200 NO Predicted change in Energy=-5.381991D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.763811 5.061325 -0.167690 2 17 0 4.392770 3.968738 1.194688 3 6 0 1.338760 5.983793 -1.338514 4 6 0 0.618371 5.260771 -2.287716 5 6 0 -0.367451 5.849965 -3.069419 6 6 0 -0.630773 7.207061 -2.884934 7 6 0 0.068680 7.967274 -1.947984 8 6 0 1.047435 7.336143 -1.186763 9 1 0 1.584376 7.933916 -0.459949 10 6 0 -0.238354 9.428040 -1.768810 11 1 0 0.401136 9.864484 -1.004513 12 1 0 -1.274076 9.589504 -1.457761 13 1 0 -0.076864 9.993795 -2.690493 14 1 0 0.814917 4.205570 -2.435622 15 6 0 -1.143369 5.063704 -4.085847 16 1 0 -1.025609 5.484931 -5.085457 17 1 0 -0.809641 4.027669 -4.108181 18 1 0 -2.211340 5.075969 -3.861996 19 8 0 -1.606499 7.751515 -3.664758 20 1 0 -1.715800 8.681356 -3.462125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.388164 0.000000 3 C 2.062170 4.450229 0.000000 4 C 3.022780 5.295524 1.393809 0.000000 5 C 4.341288 6.661931 2.434152 1.389264 0.000000 6 C 4.848793 7.236438 2.786908 2.388530 1.394662 7 C 4.344850 6.675510 2.432849 2.782578 2.435329 8 C 3.026426 5.310555 1.391672 2.388172 2.784784 9 H 3.119016 5.132985 2.152948 3.379290 3.868050 10 C 5.535773 7.748136 3.812517 4.285951 3.809314 11 H 5.417827 7.451809 4.006303 4.784138 4.579403 12 H 6.202678 8.410805 4.454468 4.796677 4.171758 13 H 6.226012 8.448288 4.462281 4.800739 4.171253 14 H 3.110309 5.102575 2.154097 1.083492 2.122199 15 C 5.533355 7.728637 3.815149 2.525042 1.501126 16 H 6.222827 8.431957 4.458552 3.252733 2.151936 17 H 5.418992 7.428929 4.014113 2.621804 2.143670 18 H 6.196792 8.391084 4.449193 3.243420 2.151087 19 O 6.210170 8.597374 4.148591 3.612492 2.346393 20 H 6.635122 9.011621 4.595314 4.304416 3.160544 6 7 8 9 10 6 C 0.000000 7 C 1.394645 0.000000 8 C 2.390989 1.391311 0.000000 9 H 3.363889 2.124310 1.083465 0.000000 10 C 2.516440 1.503399 2.523502 2.695898 0.000000 11 H 3.415072 2.144777 2.615994 2.328884 1.087925 12 H 2.850736 2.162161 3.246612 3.450702 1.093408 13 H 2.847895 2.163166 3.253976 3.460945 1.093461 14 H 3.361673 3.865887 3.378492 4.289046 5.369191 15 C 2.509766 3.803977 4.285824 5.368970 5.023459 16 H 2.822043 4.147678 4.787934 5.848493 5.212295 17 H 3.411285 4.578034 4.788468 5.856593 5.912955 18 H 2.827437 4.149889 4.783814 5.843736 5.216763 19 O 1.362570 2.408338 3.654635 4.526119 2.877008 20 H 1.919370 2.446816 3.823917 4.523592 2.368058 11 12 13 14 15 11 H 0.000000 12 H 1.757095 0.000000 13 H 1.757194 1.765331 0.000000 14 H 5.851718 5.857205 5.862063 0.000000 15 C 5.909958 5.235149 5.233568 2.700837 0.000000 16 H 6.153876 5.483560 5.192862 3.470724 1.091109 17 H 6.720651 6.178547 6.175878 2.338438 1.088688 18 H 6.157931 5.199116 5.487570 3.456930 1.091248 19 O 3.946155 2.891287 2.883885 4.466291 2.759734 20 H 3.452690 2.244399 2.236968 5.243176 3.715388 16 17 18 19 20 16 H 0.000000 17 H 1.767858 0.000000 18 H 1.752160 1.767569 0.000000 19 O 2.737375 3.833880 2.750142 0.000000 20 H 3.650849 4.784905 3.661185 0.957920 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450643 -0.006614 0.008356 2 17 0 3.838291 0.009830 -0.038531 3 6 0 -0.611431 -0.001839 0.027595 4 6 0 -1.322071 1.197178 0.020173 5 6 0 -2.710849 1.229808 0.003297 6 6 0 -3.398073 0.016254 -0.006449 7 6 0 -2.725529 -1.205477 0.003075 8 6 0 -1.334395 -1.190962 0.019857 9 1 0 -0.820224 -2.144637 0.025112 10 6 0 -3.492573 -2.498407 -0.010456 11 1 0 -2.813748 -3.348439 0.004568 12 1 0 -4.112532 -2.592721 -0.906166 13 1 0 -4.149487 -2.590903 0.858777 14 1 0 -0.795939 2.144341 0.025130 15 6 0 -3.469580 2.524998 -0.010429 16 1 0 -4.135996 2.601935 0.850088 17 1 0 -2.786030 3.372155 0.007665 18 1 0 -4.094142 2.606361 -0.901566 19 8 0 -4.758748 0.084940 -0.027486 20 1 0 -5.137323 -0.794946 -0.037181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7767897 0.2468686 0.2173533 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.8527932676 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.8397286157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450643 -0.006614 0.008356 2 Cl 2 1.9735 1.100 3.838291 0.009830 -0.038531 3 C 3 1.9255 1.100 -0.611431 -0.001839 0.027595 4 C 4 1.9255 1.100 -1.322071 1.197178 0.020173 5 C 5 1.9255 1.100 -2.710849 1.229808 0.003297 6 C 6 1.9255 1.100 -3.398073 0.016254 -0.006449 7 C 7 1.9255 1.100 -2.725529 -1.205477 0.003075 8 C 8 1.9255 1.100 -1.334395 -1.190962 0.019857 9 H 9 1.4430 1.100 -0.820224 -2.144637 0.025112 10 C 10 1.9255 1.100 -3.492573 -2.498407 -0.010456 11 H 11 1.4430 1.100 -2.813748 -3.348439 0.004568 12 H 12 1.4430 1.100 -4.112532 -2.592721 -0.906166 13 H 13 1.4430 1.100 -4.149487 -2.590903 0.858777 14 H 14 1.4430 1.100 -0.795939 2.144341 0.025130 15 C 15 1.9255 1.100 -3.469580 2.524998 -0.010429 16 H 16 1.4430 1.100 -4.135996 2.601935 0.850088 17 H 17 1.4430 1.100 -2.786030 3.372155 0.007665 18 H 18 1.4430 1.100 -4.094142 2.606361 -0.901566 19 O 19 1.7500 1.100 -4.758748 0.084940 -0.027486 20 H 20 1.4430 1.100 -5.137323 -0.794946 -0.037181 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21847 LenP2D= 43351. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.12D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.68D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000010 -0.000204 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9377472. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 4.55D-15 for 1288 242. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1363 1136. Error on total polarization charges = 0.02536 SCF Done: E(RwB97XD) = -999.354121769 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21847 LenP2D= 43351. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.000032926 -0.000019940 0.000028480 2 17 -0.000006665 0.000004334 0.000072797 3 6 -0.000066092 -0.000037083 0.000002239 4 6 -0.000025372 0.000082036 -0.000008670 5 6 -0.000019266 0.000028262 -0.000017416 6 6 0.000015798 -0.000032244 0.000030707 7 6 -0.000026699 -0.000108607 -0.000060012 8 6 0.000061305 0.000012347 0.000000390 9 1 -0.000031298 -0.000019451 0.000042456 10 6 0.000018636 0.000108620 -0.000063951 11 1 0.000051723 0.000002320 0.000050000 12 1 -0.000076023 0.000009815 0.000007636 13 1 0.000047061 -0.000026322 -0.000007786 14 1 -0.000020241 -0.000022751 0.000009088 15 6 0.000003269 0.000006610 -0.000042702 16 1 0.000040378 0.000014342 -0.000013459 17 1 0.000015812 -0.000013770 0.000009989 18 1 -0.000008929 0.000007915 -0.000006170 19 8 0.000005969 -0.000002809 -0.000016155 20 1 0.000053560 0.000006378 -0.000017461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108620 RMS 0.000038123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170544 RMS 0.000036077 Search for a local minimum. Step number 26 out of a maximum of 101 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 19 20 21 22 23 24 25 26 DE= -6.02D-08 DEPred=-5.38D-07 R= 1.12D-01 Trust test= 1.12D-01 RLast= 1.12D-02 DXMaxT set to 1.20D+00 ITU= 0 0 0 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 ITU= -1 0 0 -1 1 0 Eigenvalues --- 0.00150 0.00300 0.00575 0.01277 0.01444 Eigenvalues --- 0.01621 0.02012 0.02115 0.02172 0.02220 Eigenvalues --- 0.02231 0.02535 0.04800 0.06710 0.06929 Eigenvalues --- 0.07033 0.07196 0.08830 0.10345 0.15122 Eigenvalues --- 0.15769 0.15991 0.16002 0.16008 0.16101 Eigenvalues --- 0.16137 0.16322 0.17140 0.18301 0.21577 Eigenvalues --- 0.23575 0.23918 0.25277 0.25701 0.26594 Eigenvalues --- 0.27021 0.28516 0.32657 0.37185 0.37215 Eigenvalues --- 0.37311 0.37865 0.40165 0.41944 0.42859 Eigenvalues --- 0.44089 0.45320 0.46366 0.48020 0.50933 Eigenvalues --- 0.51426 0.54806 0.55700 0.60311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.71958090D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.71813 -0.57791 -0.25626 0.16687 -0.05083 Iteration 1 RMS(Cart)= 0.00328391 RMS(Int)= 0.00000728 Iteration 2 RMS(Cart)= 0.00000919 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51298 0.00003 0.00096 0.00076 0.00172 4.51470 R2 3.89694 0.00004 -0.00005 0.00004 -0.00001 3.89692 R3 2.63392 0.00001 -0.00001 -0.00003 -0.00004 2.63387 R4 2.62988 -0.00004 0.00000 -0.00001 -0.00001 2.62987 R5 2.62533 0.00000 0.00004 0.00000 0.00004 2.62537 R6 2.04750 0.00002 -0.00002 0.00002 0.00000 2.04750 R7 2.63553 -0.00004 0.00002 0.00006 0.00008 2.63561 R8 2.83672 0.00000 -0.00002 0.00009 0.00007 2.83678 R9 2.63550 -0.00003 0.00001 -0.00002 -0.00001 2.63549 R10 2.57488 -0.00002 -0.00001 -0.00002 -0.00003 2.57485 R11 2.62920 -0.00001 -0.00004 -0.00004 -0.00008 2.62912 R12 2.84101 0.00008 -0.00012 0.00008 -0.00004 2.84097 R13 2.04745 0.00000 -0.00003 0.00001 -0.00002 2.04743 R14 2.05588 0.00007 -0.00009 0.00006 -0.00003 2.05585 R15 2.06624 0.00009 -0.00007 0.00007 0.00001 2.06625 R16 2.06634 -0.00001 -0.00003 0.00000 -0.00003 2.06631 R17 2.06190 0.00001 -0.00004 -0.00001 -0.00005 2.06185 R18 2.05732 0.00002 -0.00002 0.00003 0.00001 2.05733 R19 2.06216 0.00002 0.00003 0.00000 0.00003 2.06219 R20 1.81021 0.00000 0.00001 0.00000 0.00001 1.81021 A1 2.10804 0.00015 0.00095 0.00066 0.00161 2.10965 A2 2.11465 -0.00013 -0.00100 -0.00068 -0.00168 2.11297 A3 2.06025 -0.00002 0.00003 0.00002 0.00005 2.06030 A4 2.12933 0.00001 -0.00013 -0.00001 -0.00013 2.12920 A5 2.09948 0.00000 0.00004 0.00002 0.00006 2.09954 A6 2.05437 -0.00002 0.00008 -0.00001 0.00007 2.05444 A7 2.06261 -0.00002 0.00011 -0.00002 0.00008 2.06270 A8 2.12426 0.00000 0.00003 -0.00005 -0.00002 2.12424 A9 2.09630 0.00002 -0.00013 0.00007 -0.00006 2.09623 A10 2.12303 0.00001 -0.00003 0.00001 -0.00002 2.12301 A11 2.03567 0.00001 0.00002 0.00008 0.00009 2.03577 A12 2.12448 -0.00002 0.00001 -0.00008 -0.00007 2.12441 A13 2.06362 0.00001 -0.00007 0.00000 -0.00007 2.06355 A14 2.10282 0.00004 0.00004 0.00011 0.00014 2.10296 A15 2.11674 -0.00005 0.00003 -0.00010 -0.00007 2.11666 A16 2.12752 0.00000 0.00009 0.00000 0.00009 2.12761 A17 2.10081 -0.00001 -0.00005 0.00001 -0.00005 2.10076 A18 2.05486 0.00001 -0.00003 -0.00001 -0.00004 2.05481 A19 1.93208 -0.00003 0.00006 -0.00009 -0.00003 1.93205 A20 1.95071 0.00000 -0.00010 0.00005 -0.00006 1.95065 A21 1.95207 -0.00003 0.00020 -0.00007 0.00014 1.95221 A22 1.87308 0.00002 -0.00003 0.00002 -0.00001 1.87308 A23 1.87317 0.00002 -0.00008 0.00002 -0.00005 1.87311 A24 1.87893 0.00003 -0.00007 0.00007 0.00000 1.87893 A25 1.94157 -0.00002 0.00010 -0.00003 0.00007 1.94164 A26 1.93252 -0.00002 0.00000 0.00006 0.00006 1.93258 A27 1.94022 0.00000 -0.00011 -0.00003 -0.00014 1.94008 A28 1.89178 0.00002 0.00007 -0.00001 0.00006 1.89184 A29 1.86420 0.00002 -0.00001 0.00004 0.00003 1.86424 A30 1.89115 0.00001 -0.00005 -0.00003 -0.00008 1.89108 A31 1.92678 -0.00005 0.00002 -0.00005 -0.00003 1.92675 A32 3.13232 0.00017 0.00293 0.00153 0.00447 3.13678 A33 3.12682 0.00006 -0.00013 -0.00015 -0.00028 3.12654 D1 3.11656 0.00003 -0.00139 0.00022 -0.00117 3.11539 D2 -0.02244 0.00002 -0.00123 0.00009 -0.00115 -0.02359 D3 -0.00186 0.00000 -0.00027 0.00000 -0.00027 -0.00213 D4 -3.14087 -0.00001 -0.00011 -0.00013 -0.00024 -3.14111 D5 -3.11658 -0.00003 0.00120 -0.00018 0.00103 -3.11555 D6 0.02315 -0.00004 0.00139 -0.00031 0.00107 0.02422 D7 0.00175 0.00000 0.00010 0.00006 0.00016 0.00192 D8 3.14148 0.00000 0.00028 -0.00007 0.00021 -3.14150 D9 -0.00011 0.00000 0.00012 -0.00012 0.00001 -0.00010 D10 -3.13704 -0.00001 0.00053 -0.00007 0.00045 -3.13659 D11 3.13896 0.00000 -0.00003 0.00001 -0.00002 3.13894 D12 0.00203 0.00000 0.00037 0.00006 0.00042 0.00246 D13 0.00229 0.00000 0.00020 0.00018 0.00038 0.00267 D14 -3.13786 -0.00001 0.00031 -0.00009 0.00023 -3.13763 D15 3.13930 0.00001 -0.00019 0.00013 -0.00006 3.13924 D16 -0.00086 0.00000 -0.00008 -0.00013 -0.00021 -0.00107 D17 -2.11745 0.00001 -0.00106 0.00040 -0.00066 -2.11810 D18 -0.01260 0.00001 -0.00090 0.00041 -0.00049 -0.01310 D19 2.09055 0.00000 -0.00103 0.00039 -0.00065 2.08990 D20 1.02890 0.00000 -0.00065 0.00045 -0.00020 1.02869 D21 3.13374 0.00000 -0.00049 0.00045 -0.00004 3.13370 D22 -1.04629 -0.00001 -0.00063 0.00043 -0.00019 -1.04649 D23 -0.00239 0.00000 -0.00036 -0.00012 -0.00048 -0.00287 D24 -3.13954 -0.00001 0.00015 -0.00021 -0.00006 -3.13961 D25 3.13769 0.00001 -0.00048 0.00016 -0.00032 3.13737 D26 0.00053 0.00000 0.00003 0.00007 0.00010 0.00063 D27 3.13661 0.00002 -0.00148 0.00102 -0.00046 3.13615 D28 -0.00354 0.00001 -0.00136 0.00075 -0.00061 -0.00415 D29 0.00032 0.00000 0.00020 0.00000 0.00020 0.00051 D30 -3.13946 0.00001 0.00003 0.00013 0.00015 -3.13930 D31 3.13743 0.00001 -0.00031 0.00009 -0.00022 3.13721 D32 -0.00234 0.00002 -0.00048 0.00022 -0.00026 -0.00261 D33 -3.13665 0.00000 0.00275 -0.00028 0.00248 -3.13417 D34 1.05955 0.00000 0.00282 -0.00028 0.00254 1.06209 D35 -1.04865 -0.00001 0.00283 -0.00035 0.00248 -1.04617 D36 0.00952 0.00000 0.00327 -0.00037 0.00291 0.01242 D37 -2.07747 -0.00001 0.00334 -0.00037 0.00297 -2.07450 D38 2.09752 -0.00002 0.00335 -0.00044 0.00291 2.10043 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.018873 0.001800 NO RMS Displacement 0.003289 0.001200 NO Predicted change in Energy=-5.121225D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.763099 5.060914 -0.167439 2 17 0 4.393617 3.978725 1.202951 3 6 0 1.338769 5.981951 -1.340251 4 6 0 0.618044 5.259703 -2.289752 5 6 0 -0.367840 5.849767 -3.070764 6 6 0 -0.630830 7.206835 -2.885263 7 6 0 0.069337 7.966320 -1.948261 8 6 0 1.047999 7.334328 -1.187711 9 1 0 1.585409 7.931477 -0.460746 10 6 0 -0.237114 9.427037 -1.767870 11 1 0 0.404700 9.863279 -1.005428 12 1 0 -1.271881 9.588399 -1.453597 13 1 0 -0.078443 9.993091 -2.689839 14 1 0 0.814302 4.204559 -2.438434 15 6 0 -1.144633 5.064314 -4.087200 16 1 0 -1.027686 5.486229 -5.086586 17 1 0 -0.811145 4.028220 -4.110517 18 1 0 -2.212413 5.076576 -3.862369 19 8 0 -1.606788 7.752086 -3.664212 20 1 0 -1.716020 8.681714 -3.460555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.389077 0.000000 3 C 2.062163 4.451167 0.000000 4 C 3.024069 5.300456 1.393786 0.000000 5 C 4.342161 6.666101 2.434062 1.389288 0.000000 6 C 4.848742 7.237351 2.786884 2.388648 1.394707 7 C 4.343854 6.673114 2.432870 2.782710 2.435351 8 C 3.025051 5.307400 1.391668 2.388184 2.784673 9 H 3.116587 5.126223 2.152908 3.379265 3.867931 10 C 5.534048 7.742967 3.812464 4.286062 3.809394 11 H 5.415440 7.444217 4.006158 4.784132 4.579379 12 H 6.199467 8.403782 4.453628 4.796726 4.172516 13 H 6.226013 8.445456 4.463084 4.801055 4.170850 14 H 3.112647 5.110986 2.154110 1.083491 2.122265 15 C 5.534881 7.735399 3.815110 2.525079 1.501161 16 H 6.224866 8.439275 4.458797 3.253002 2.151998 17 H 5.421212 7.438074 4.014171 2.621892 2.143744 18 H 6.197457 8.396569 4.448783 3.243169 2.151026 19 O 6.210132 8.598394 4.148551 3.612615 2.346485 20 H 6.634554 9.010774 4.595230 4.304508 3.160610 6 7 8 9 10 6 C 0.000000 7 C 1.394641 0.000000 8 C 2.390900 1.391269 0.000000 9 H 3.363793 2.124239 1.083455 0.000000 10 C 2.516521 1.503378 2.523396 2.695712 0.000000 11 H 3.415084 2.144727 2.615847 2.328651 1.087910 12 H 2.851747 2.162105 3.245516 3.448949 1.093411 13 H 2.847200 2.163233 3.254886 3.462299 1.093445 14 H 3.361803 3.866017 3.378516 4.289029 5.369302 15 C 2.509789 3.804001 4.285747 5.368884 5.023568 16 H 2.822021 4.147698 4.788023 5.848581 5.212375 17 H 3.411356 4.578125 4.788482 5.856596 5.913098 18 H 2.827392 4.149797 4.783463 5.843368 5.216823 19 O 1.362554 2.408273 3.654513 4.525980 2.877079 20 H 1.919340 2.446696 3.823750 4.523399 2.368090 11 12 13 14 15 11 H 0.000000 12 H 1.757082 0.000000 13 H 1.757133 1.765322 0.000000 14 H 5.851700 5.857286 5.862363 0.000000 15 C 5.909976 5.236354 5.232802 2.700932 0.000000 16 H 6.153547 5.485074 5.192038 3.471067 1.091084 17 H 6.720697 6.179571 6.175343 2.338597 1.088691 18 H 6.158240 5.200320 5.486417 3.456734 1.091263 19 O 3.946182 2.893273 2.882246 4.466447 2.759823 20 H 3.452708 2.246601 2.235032 5.243298 3.715475 16 17 18 19 20 16 H 0.000000 17 H 1.767877 0.000000 18 H 1.752172 1.767535 0.000000 19 O 2.737264 3.833981 2.750346 0.000000 20 H 3.650878 4.785003 3.661268 0.957924 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450514 -0.003806 0.008568 2 17 0 3.839094 0.002271 -0.039768 3 6 0 -0.611545 0.000711 0.028772 4 6 0 -1.324261 1.198466 0.021153 5 6 0 -2.713113 1.228488 0.003556 6 6 0 -3.398172 0.013664 -0.006718 7 6 0 -2.723423 -1.206841 0.003436 8 6 0 -1.332368 -1.189704 0.020815 9 1 0 -0.816448 -2.142422 0.026410 10 6 0 -3.487915 -2.501253 -0.010604 11 1 0 -2.807482 -3.349917 0.007549 12 1 0 -4.104995 -2.597937 -0.908051 13 1 0 -4.147232 -2.593990 0.856762 14 1 0 -0.799844 2.146575 0.026495 15 6 0 -3.474253 2.522296 -0.010958 16 1 0 -4.141745 2.598040 0.848798 17 1 0 -2.792342 3.370763 0.007728 18 1 0 -4.097968 2.602376 -0.902822 19 8 0 -4.758943 0.079782 -0.028732 20 1 0 -5.135820 -0.800828 -0.039135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7767585 0.2468462 0.2173369 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.8126080985 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.7995435797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450514 -0.003806 0.008568 2 Cl 2 1.9735 1.100 3.839094 0.002271 -0.039768 3 C 3 1.9255 1.100 -0.611545 0.000711 0.028772 4 C 4 1.9255 1.100 -1.324261 1.198466 0.021153 5 C 5 1.9255 1.100 -2.713113 1.228488 0.003556 6 C 6 1.9255 1.100 -3.398172 0.013664 -0.006718 7 C 7 1.9255 1.100 -2.723423 -1.206841 0.003436 8 C 8 1.9255 1.100 -1.332368 -1.189704 0.020815 9 H 9 1.4430 1.100 -0.816448 -2.142422 0.026410 10 C 10 1.9255 1.100 -3.487915 -2.501253 -0.010604 11 H 11 1.4430 1.100 -2.807482 -3.349917 0.007549 12 H 12 1.4430 1.100 -4.104995 -2.597937 -0.908051 13 H 13 1.4430 1.100 -4.147232 -2.593990 0.856762 14 H 14 1.4430 1.100 -0.799844 2.146575 0.026495 15 C 15 1.9255 1.100 -3.474253 2.522296 -0.010958 16 H 16 1.4430 1.100 -4.141745 2.598040 0.848798 17 H 17 1.4430 1.100 -2.792342 3.370763 0.007728 18 H 18 1.4430 1.100 -4.097968 2.602376 -0.902822 19 O 19 1.7500 1.100 -4.758943 0.079782 -0.028732 20 H 20 1.4430 1.100 -5.135820 -0.800828 -0.039135 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21846 LenP2D= 43347. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.67D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 0.000007 -0.000259 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9388083. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1288 242. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1364 1136. Error on total polarization charges = 0.02537 SCF Done: E(RwB97XD) = -999.354121807 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21846 LenP2D= 43347. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.000038346 -0.000082774 0.000126426 2 17 -0.000073937 0.000076408 -0.000016303 3 6 -0.000062736 -0.000060128 -0.000007673 4 6 -0.000015997 0.000092656 -0.000000516 5 6 -0.000041947 0.000026091 -0.000017670 6 6 0.000045963 -0.000041558 0.000023322 7 6 -0.000042213 -0.000122008 -0.000062922 8 6 0.000069461 0.000026447 -0.000002950 9 1 -0.000033429 -0.000013237 0.000049626 10 6 -0.000000561 0.000112412 -0.000060736 11 1 0.000057207 0.000005627 0.000058595 12 1 -0.000080001 0.000008824 -0.000003378 13 1 0.000055638 -0.000022956 -0.000016181 14 1 -0.000025002 -0.000022183 0.000018392 15 6 -0.000000699 0.000009073 -0.000015053 16 1 0.000043356 0.000019809 -0.000025280 17 1 0.000022952 -0.000008575 0.000009942 18 1 -0.000003927 0.000009547 -0.000014714 19 8 -0.000006232 -0.000014852 -0.000021737 20 1 0.000053757 0.000001375 -0.000021193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126426 RMS 0.000047008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180333 RMS 0.000042997 Search for a local minimum. Step number 27 out of a maximum of 101 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 19 20 21 22 23 24 25 26 27 DE= -3.76D-08 DEPred=-5.12D-07 R= 7.34D-02 Trust test= 7.34D-02 RLast= 9.00D-03 DXMaxT set to 6.00D-01 ITU= -1 0 0 0 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00149 0.00255 0.00574 0.01161 0.01430 Eigenvalues --- 0.01612 0.01926 0.02107 0.02162 0.02188 Eigenvalues --- 0.02227 0.02568 0.02943 0.06675 0.06916 Eigenvalues --- 0.07020 0.07149 0.08879 0.09633 0.14838 Eigenvalues --- 0.15803 0.15991 0.16003 0.16008 0.16091 Eigenvalues --- 0.16134 0.16313 0.17020 0.18355 0.23150 Eigenvalues --- 0.23692 0.24533 0.25281 0.25744 0.26566 Eigenvalues --- 0.28072 0.29497 0.33592 0.37046 0.37202 Eigenvalues --- 0.37372 0.37942 0.40315 0.41698 0.43259 Eigenvalues --- 0.44035 0.46223 0.46579 0.48367 0.50810 Eigenvalues --- 0.51427 0.54950 0.55695 0.60271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.72220075D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.49691 -1.99091 0.52383 0.18506 -0.21489 Iteration 1 RMS(Cart)= 0.00561203 RMS(Int)= 0.00002222 Iteration 2 RMS(Cart)= 0.00002936 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51470 -0.00010 0.00173 0.00052 0.00225 4.51695 R2 3.89692 0.00004 -0.00005 0.00008 0.00003 3.89695 R3 2.63387 0.00001 -0.00005 -0.00004 -0.00009 2.63378 R4 2.62987 -0.00002 0.00001 0.00000 0.00001 2.62988 R5 2.62537 0.00001 0.00004 0.00004 0.00008 2.62546 R6 2.04750 0.00001 0.00000 0.00000 -0.00001 2.04750 R7 2.63561 -0.00007 0.00018 -0.00008 0.00010 2.63571 R8 2.83678 -0.00002 0.00008 0.00000 0.00008 2.83687 R9 2.63549 -0.00003 -0.00003 0.00000 -0.00003 2.63546 R10 2.57485 -0.00002 -0.00002 -0.00003 -0.00005 2.57480 R11 2.62912 0.00000 -0.00010 -0.00003 -0.00012 2.62900 R12 2.84097 0.00009 -0.00007 0.00007 0.00000 2.84097 R13 2.04743 0.00001 0.00003 -0.00009 -0.00006 2.04737 R14 2.05585 0.00008 0.00001 -0.00005 -0.00004 2.05581 R15 2.06625 0.00008 0.00002 0.00000 0.00001 2.06626 R16 2.06631 0.00000 0.00003 -0.00012 -0.00009 2.06623 R17 2.06185 0.00003 -0.00003 -0.00003 -0.00006 2.06178 R18 2.05733 0.00001 0.00001 -0.00002 0.00000 2.05732 R19 2.06219 0.00001 0.00002 0.00002 0.00004 2.06223 R20 1.81021 -0.00001 0.00001 -0.00001 0.00000 1.81022 A1 2.10965 0.00016 0.00182 0.00127 0.00308 2.11274 A2 2.11297 -0.00014 -0.00189 -0.00127 -0.00316 2.10981 A3 2.06030 -0.00002 0.00005 0.00001 0.00006 2.06037 A4 2.12920 0.00002 -0.00014 -0.00007 -0.00022 2.12898 A5 2.09954 0.00000 0.00006 0.00002 0.00009 2.09963 A6 2.05444 -0.00002 0.00008 0.00005 0.00013 2.05457 A7 2.06270 -0.00001 0.00008 0.00007 0.00015 2.06285 A8 2.12424 0.00002 0.00003 -0.00002 0.00001 2.12425 A9 2.09623 -0.00001 -0.00011 -0.00005 -0.00016 2.09608 A10 2.12301 0.00002 -0.00001 -0.00002 -0.00003 2.12298 A11 2.03577 -0.00001 0.00012 -0.00003 0.00009 2.03585 A12 2.12441 -0.00001 -0.00011 0.00005 -0.00006 2.12435 A13 2.06355 0.00001 -0.00010 -0.00003 -0.00013 2.06342 A14 2.10296 0.00004 0.00018 0.00012 0.00029 2.10326 A15 2.11666 -0.00005 -0.00008 -0.00009 -0.00017 2.11649 A16 2.12761 -0.00001 0.00012 0.00003 0.00016 2.12777 A17 2.10076 -0.00001 -0.00002 -0.00009 -0.00011 2.10064 A18 2.05481 0.00001 -0.00010 0.00006 -0.00004 2.05477 A19 1.93205 -0.00004 0.00000 -0.00015 -0.00015 1.93190 A20 1.95065 0.00000 -0.00005 -0.00003 -0.00008 1.95057 A21 1.95221 -0.00004 0.00019 -0.00004 0.00015 1.95237 A22 1.87308 0.00002 0.00004 -0.00005 -0.00001 1.87307 A23 1.87311 0.00002 -0.00014 0.00012 -0.00002 1.87309 A24 1.87893 0.00003 -0.00004 0.00016 0.00012 1.87905 A25 1.94164 -0.00003 0.00004 0.00003 0.00007 1.94171 A26 1.93258 -0.00002 0.00018 -0.00015 0.00003 1.93261 A27 1.94008 0.00001 -0.00010 -0.00015 -0.00025 1.93983 A28 1.89184 0.00002 0.00001 0.00014 0.00015 1.89200 A29 1.86424 0.00001 -0.00007 0.00014 0.00008 1.86431 A30 1.89108 0.00001 -0.00008 0.00001 -0.00007 1.89101 A31 1.92675 -0.00005 0.00006 -0.00020 -0.00014 1.92661 A32 3.13678 0.00018 0.00548 0.00232 0.00780 3.14458 A33 3.12654 0.00014 0.00009 -0.00043 -0.00034 3.12620 D1 3.11539 0.00005 -0.00132 0.00045 -0.00087 3.11452 D2 -0.02359 0.00004 -0.00139 0.00041 -0.00098 -0.02456 D3 -0.00213 0.00000 -0.00019 -0.00004 -0.00023 -0.00236 D4 -3.14111 -0.00001 -0.00026 -0.00008 -0.00034 -3.14145 D5 -3.11555 -0.00006 0.00132 -0.00078 0.00053 -3.11502 D6 0.02422 -0.00006 0.00142 -0.00070 0.00071 0.02493 D7 0.00192 0.00000 0.00024 -0.00025 -0.00001 0.00190 D8 -3.14150 0.00000 0.00034 -0.00017 0.00016 -3.14133 D9 -0.00010 0.00000 -0.00020 0.00030 0.00010 0.00000 D10 -3.13659 -0.00002 0.00040 0.00004 0.00044 -3.13615 D11 3.13894 0.00001 -0.00014 0.00034 0.00021 3.13914 D12 0.00246 -0.00001 0.00046 0.00009 0.00054 0.00300 D13 0.00267 0.00000 0.00056 -0.00028 0.00028 0.00295 D14 -3.13763 -0.00001 0.00031 0.00015 0.00047 -3.13717 D15 3.13924 0.00001 -0.00002 -0.00003 -0.00005 3.13919 D16 -0.00107 0.00001 -0.00027 0.00041 0.00014 -0.00093 D17 -2.11810 0.00002 -0.00143 0.00066 -0.00077 -2.11888 D18 -0.01310 0.00001 -0.00126 0.00075 -0.00051 -0.01361 D19 2.08990 0.00001 -0.00131 0.00055 -0.00075 2.08915 D20 1.02869 0.00000 -0.00083 0.00039 -0.00043 1.02826 D21 3.13370 -0.00001 -0.00066 0.00049 -0.00017 3.13353 D22 -1.04649 -0.00001 -0.00070 0.00029 -0.00041 -1.04690 D23 -0.00287 0.00000 -0.00052 0.00001 -0.00051 -0.00338 D24 -3.13961 -0.00001 0.00000 -0.00009 -0.00009 -3.13970 D25 3.13737 0.00001 -0.00026 -0.00045 -0.00071 3.13666 D26 0.00063 0.00000 0.00027 -0.00055 -0.00028 0.00035 D27 3.13615 0.00002 -0.00050 0.00072 0.00022 3.13637 D28 -0.00415 0.00001 -0.00075 0.00115 0.00041 -0.00375 D29 0.00051 0.00000 0.00011 0.00027 0.00038 0.00089 D30 -3.13930 0.00000 0.00001 0.00019 0.00020 -3.13910 D31 3.13721 0.00002 -0.00042 0.00037 -0.00005 3.13716 D32 -0.00261 0.00001 -0.00051 0.00029 -0.00022 -0.00283 D33 -3.13417 0.00000 0.00294 0.00022 0.00316 -3.13102 D34 1.06209 0.00000 0.00292 0.00040 0.00332 1.06542 D35 -1.04617 -0.00002 0.00289 0.00024 0.00312 -1.04305 D36 0.01242 -0.00001 0.00348 0.00011 0.00359 0.01602 D37 -2.07450 -0.00002 0.00346 0.00030 0.00376 -2.07074 D38 2.10043 -0.00003 0.00342 0.00014 0.00356 2.10399 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.035688 0.001800 NO RMS Displacement 0.005630 0.001200 NO Predicted change in Energy=-8.106474D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.762355 5.060510 -0.167251 2 17 0 4.396728 3.997610 1.215662 3 6 0 1.338122 5.978363 -1.342699 4 6 0 0.616806 5.257547 -2.292767 5 6 0 -0.368914 5.849269 -3.072809 6 6 0 -0.630970 7.206365 -2.885814 7 6 0 0.070208 7.964454 -1.948461 8 6 0 1.048391 7.330810 -1.188787 9 1 0 1.586498 7.926754 -0.461396 10 6 0 -0.234818 9.425237 -1.766195 11 1 0 0.410069 9.860592 -1.005871 12 1 0 -1.268318 9.586875 -1.447893 13 1 0 -0.079246 9.991808 -2.688321 14 1 0 0.812452 4.202477 -2.442751 15 6 0 -1.146956 5.065458 -4.089621 16 1 0 -1.030752 5.488560 -5.088556 17 1 0 -0.814136 4.029186 -4.114423 18 1 0 -2.214509 5.078057 -3.863625 19 8 0 -1.607147 7.753030 -3.663449 20 1 0 -1.715381 8.682562 -3.458813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.390267 0.000000 3 C 2.062177 4.452377 0.000000 4 C 3.026553 5.308891 1.393737 0.000000 5 C 4.343875 6.673152 2.433910 1.389332 0.000000 6 C 4.848704 7.238505 2.786847 2.388837 1.394759 7 C 4.342034 6.668305 2.432922 2.782923 2.435363 8 C 3.022495 5.301222 1.391670 2.388191 2.784467 9 H 3.111995 5.113519 2.152815 3.379184 3.867694 10 C 5.530868 7.733163 3.812404 4.286277 3.809563 11 H 5.410852 7.429886 4.005800 4.784021 4.579275 12 H 6.194703 8.392088 4.452634 4.796934 4.173605 13 H 6.224804 8.438354 4.464008 4.801476 4.170416 14 H 3.117089 5.125718 2.154116 1.083488 2.122386 15 C 5.537845 7.747177 3.815048 2.525161 1.501205 16 H 6.228172 8.451250 4.459026 3.253344 2.152063 17 H 5.425411 7.454120 4.014220 2.622002 2.143801 18 H 6.199408 8.406840 4.448236 3.242862 2.150902 19 O 6.210122 8.599733 4.148486 3.612778 2.346569 20 H 6.633533 9.008738 4.595052 4.304588 3.160620 6 7 8 9 10 6 C 0.000000 7 C 1.394625 0.000000 8 C 2.390740 1.391205 0.000000 9 H 3.363618 2.124128 1.083424 0.000000 10 C 2.516719 1.503379 2.523221 2.695393 0.000000 11 H 3.415093 2.144602 2.615474 2.328125 1.087890 12 H 2.853183 2.162052 3.244087 3.446615 1.093419 13 H 2.846418 2.163306 3.255929 3.463863 1.093399 14 H 3.362011 3.866228 3.378544 4.288957 5.369518 15 C 2.509757 3.803976 4.285581 5.368687 5.023741 16 H 2.821835 4.147572 4.787997 5.848538 5.212390 17 H 3.411378 4.578186 4.788431 5.856508 5.913302 18 H 2.827261 4.149587 4.782904 5.842764 5.216930 19 O 1.362527 2.408195 3.654326 4.525781 2.877349 20 H 1.919226 2.446460 3.823438 4.523070 2.368246 11 12 13 14 15 11 H 0.000000 12 H 1.757068 0.000000 13 H 1.757066 1.765368 0.000000 14 H 5.851563 5.857566 5.862745 0.000000 15 C 5.909919 5.238002 5.231880 2.701147 0.000000 16 H 6.152962 5.486989 5.190928 3.471555 1.091049 17 H 6.720644 6.180984 6.174681 2.338869 1.088689 18 H 6.158555 5.201968 5.485037 3.456590 1.091285 19 O 3.946352 2.895942 2.880536 4.466653 2.759790 20 H 3.452856 2.249765 2.232649 5.243422 3.715436 16 17 18 19 20 16 H 0.000000 17 H 1.767945 0.000000 18 H 1.752212 1.767505 0.000000 19 O 2.736966 3.833961 2.750352 0.000000 20 H 3.650538 4.784973 3.661346 0.957925 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450357 0.001184 0.008723 2 17 0 3.840082 -0.011077 -0.040687 3 6 0 -0.611710 0.005438 0.029592 4 6 0 -1.328249 1.200851 0.021868 5 6 0 -2.717233 1.226103 0.003738 6 6 0 -3.398316 0.008989 -0.006846 7 6 0 -2.719542 -1.209260 0.003856 8 6 0 -1.328622 -1.187339 0.021478 9 1 0 -0.809488 -2.138272 0.027303 10 6 0 -3.479354 -2.506422 -0.010411 11 1 0 -2.795839 -3.352491 0.011457 12 1 0 -4.092989 -2.606872 -0.909815 13 1 0 -4.141171 -2.600165 0.854883 14 1 0 -0.806971 2.150684 0.027644 15 6 0 -3.482835 2.517318 -0.011452 16 1 0 -4.151486 2.590748 0.847561 17 1 0 -2.803893 3.368148 0.007757 18 1 0 -4.105831 2.595077 -0.904051 19 8 0 -4.759258 0.070515 -0.029948 20 1 0 -5.133034 -0.811418 -0.040278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7766669 0.2468179 0.2173147 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.7611461449 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.7480817484 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450357 0.001184 0.008723 2 Cl 2 1.9735 1.100 3.840082 -0.011077 -0.040687 3 C 3 1.9255 1.100 -0.611710 0.005438 0.029592 4 C 4 1.9255 1.100 -1.328249 1.200851 0.021868 5 C 5 1.9255 1.100 -2.717233 1.226103 0.003738 6 C 6 1.9255 1.100 -3.398316 0.008989 -0.006846 7 C 7 1.9255 1.100 -2.719542 -1.209260 0.003856 8 C 8 1.9255 1.100 -1.328622 -1.187339 0.021478 9 H 9 1.4430 1.100 -0.809488 -2.138272 0.027303 10 C 10 1.9255 1.100 -3.479354 -2.506422 -0.010411 11 H 11 1.4430 1.100 -2.795839 -3.352491 0.011457 12 H 12 1.4430 1.100 -4.092989 -2.606872 -0.909815 13 H 13 1.4430 1.100 -4.141171 -2.600165 0.854883 14 H 14 1.4430 1.100 -0.806971 2.150684 0.027644 15 C 15 1.9255 1.100 -3.482835 2.517318 -0.011452 16 H 16 1.4430 1.100 -4.151486 2.590748 0.847561 17 H 17 1.4430 1.100 -2.803893 3.368148 0.007757 18 H 18 1.4430 1.100 -4.105831 2.595077 -0.904051 19 O 19 1.7500 1.100 -4.759258 0.070515 -0.029948 20 H 20 1.4430 1.100 -5.133034 -0.811418 -0.040278 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21846 LenP2D= 43348. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.67D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000120 0.000007 -0.000476 Ang= 0.06 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9377472. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 1761. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1287 242. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 1761. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1363 1135. Error on total polarization charges = 0.02538 SCF Done: E(RwB97XD) = -999.354121102 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21846 LenP2D= 43348. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.000199571 -0.000202645 0.000310943 2 17 -0.000237389 0.000204516 -0.000196857 3 6 -0.000054406 -0.000086013 -0.000003302 4 6 0.000008937 0.000098784 0.000007760 5 6 -0.000048767 0.000020849 -0.000026912 6 6 0.000057030 -0.000071651 0.000043054 7 6 -0.000057270 -0.000121647 -0.000064267 8 6 0.000075261 0.000043206 -0.000033095 9 1 -0.000030673 0.000008635 0.000062924 10 6 -0.000031828 0.000082688 -0.000038299 11 1 0.000063712 0.000017872 0.000066361 12 1 -0.000082275 0.000011262 -0.000025689 13 1 0.000062616 -0.000006833 -0.000036798 14 1 -0.000031855 -0.000022117 0.000032335 15 6 -0.000008673 0.000009381 0.000039597 16 1 0.000046558 0.000023406 -0.000040213 17 1 0.000030089 -0.000005863 0.000003314 18 1 0.000002379 0.000008131 -0.000032488 19 8 -0.000003966 -0.000011603 -0.000040197 20 1 0.000040950 -0.000000359 -0.000028172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310943 RMS 0.000084683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368284 RMS 0.000059612 Search for a local minimum. Step number 28 out of a maximum of 101 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 19 20 21 22 23 24 25 26 27 28 DE= 7.05D-07 DEPred=-8.11D-07 R=-8.70D-01 Trust test=-8.70D-01 RLast= 1.28D-02 DXMaxT set to 3.00D-01 ITU= -1 -1 0 0 0 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00146 0.00269 0.00583 0.01188 0.01430 Eigenvalues --- 0.01609 0.01897 0.02110 0.02152 0.02186 Eigenvalues --- 0.02222 0.02489 0.02594 0.06636 0.06907 Eigenvalues --- 0.07031 0.07085 0.08895 0.09353 0.14650 Eigenvalues --- 0.15809 0.15991 0.16003 0.16008 0.16073 Eigenvalues --- 0.16138 0.16329 0.16931 0.18378 0.23147 Eigenvalues --- 0.23681 0.24939 0.25314 0.25731 0.26426 Eigenvalues --- 0.28388 0.30911 0.35326 0.36873 0.37212 Eigenvalues --- 0.37422 0.38079 0.39965 0.41682 0.43593 Eigenvalues --- 0.43947 0.46297 0.47518 0.50154 0.50733 Eigenvalues --- 0.51490 0.55026 0.55823 0.57479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-4.78000760D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.01486 -3.68977 1.14239 2.25368 -0.72116 Iteration 1 RMS(Cart)= 0.00583381 RMS(Int)= 0.00002066 Iteration 2 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51695 -0.00037 -0.00429 -0.00075 -0.00505 4.51190 R2 3.89695 0.00004 0.00012 0.00015 0.00027 3.89722 R3 2.63378 0.00000 0.00004 0.00004 0.00008 2.63386 R4 2.62988 0.00002 0.00006 -0.00005 0.00001 2.62989 R5 2.62546 0.00002 -0.00007 -0.00003 -0.00010 2.62535 R6 2.04750 0.00001 0.00001 0.00006 0.00007 2.04757 R7 2.63571 -0.00009 -0.00018 0.00001 -0.00018 2.63554 R8 2.83687 -0.00003 -0.00019 0.00009 -0.00010 2.83676 R9 2.63546 -0.00004 -0.00002 -0.00006 -0.00008 2.63538 R10 2.57480 0.00001 0.00010 -0.00006 0.00004 2.57485 R11 2.62900 0.00001 0.00016 -0.00001 0.00015 2.62915 R12 2.84097 0.00009 0.00018 0.00017 0.00035 2.84132 R13 2.04737 0.00003 0.00002 0.00005 0.00008 2.04745 R14 2.05581 0.00010 0.00011 0.00011 0.00022 2.05604 R15 2.06626 0.00008 0.00002 0.00015 0.00017 2.06643 R16 2.06623 0.00002 0.00005 0.00005 0.00009 2.06632 R17 2.06178 0.00004 0.00013 0.00001 0.00014 2.06192 R18 2.05732 0.00001 -0.00002 0.00007 0.00005 2.05737 R19 2.06223 0.00001 -0.00007 0.00005 -0.00001 2.06222 R20 1.81022 -0.00001 -0.00003 0.00003 0.00000 1.81021 A1 2.11274 0.00013 -0.00254 0.00035 -0.00219 2.11055 A2 2.10981 -0.00009 0.00274 -0.00027 0.00247 2.11228 A3 2.06037 -0.00003 -0.00013 -0.00008 -0.00021 2.06016 A4 2.12898 0.00002 0.00029 0.00010 0.00039 2.12937 A5 2.09963 0.00000 -0.00014 0.00000 -0.00014 2.09949 A6 2.05457 -0.00002 -0.00015 -0.00010 -0.00025 2.05432 A7 2.06285 -0.00001 -0.00018 -0.00007 -0.00025 2.06259 A8 2.12425 0.00004 0.00013 -0.00012 0.00001 2.12426 A9 2.09608 -0.00003 0.00005 0.00019 0.00024 2.09632 A10 2.12298 0.00002 0.00005 0.00000 0.00006 2.12304 A11 2.03585 -0.00003 -0.00025 0.00021 -0.00004 2.03581 A12 2.12435 0.00000 0.00019 -0.00021 -0.00001 2.12434 A13 2.06342 0.00001 0.00013 0.00004 0.00018 2.06360 A14 2.10326 0.00004 -0.00017 0.00003 -0.00014 2.10312 A15 2.11649 -0.00005 0.00004 -0.00008 -0.00003 2.11646 A16 2.12777 -0.00001 -0.00016 0.00000 -0.00016 2.12761 A17 2.10064 0.00001 0.00008 -0.00001 0.00007 2.10071 A18 2.05477 0.00001 0.00009 0.00001 0.00009 2.05487 A19 1.93190 -0.00003 -0.00009 -0.00009 -0.00018 1.93172 A20 1.95057 0.00001 0.00017 0.00000 0.00018 1.95074 A21 1.95237 -0.00004 -0.00041 -0.00007 -0.00048 1.95188 A22 1.87307 0.00003 0.00004 0.00011 0.00015 1.87322 A23 1.87309 0.00002 0.00019 -0.00004 0.00015 1.87324 A24 1.87905 0.00002 0.00012 0.00010 0.00022 1.87927 A25 1.94171 -0.00004 -0.00026 -0.00006 -0.00032 1.94139 A26 1.93261 -0.00002 -0.00014 -0.00005 -0.00019 1.93242 A27 1.93983 0.00003 0.00035 0.00001 0.00036 1.94018 A28 1.89200 0.00001 -0.00009 0.00003 -0.00007 1.89193 A29 1.86431 0.00000 -0.00007 0.00013 0.00006 1.86437 A30 1.89101 0.00001 0.00022 -0.00005 0.00017 1.89118 A31 1.92661 -0.00003 -0.00002 -0.00010 -0.00012 1.92649 A32 3.14458 0.00014 -0.00812 0.00098 -0.00714 3.13744 A33 3.12620 0.00023 0.00100 -0.00099 0.00002 3.12622 D1 3.11452 0.00008 0.00373 0.00009 0.00383 3.11835 D2 -0.02456 0.00007 0.00376 -0.00007 0.00370 -0.02087 D3 -0.00236 0.00001 0.00028 0.00018 0.00047 -0.00190 D4 -3.14145 -0.00001 0.00032 0.00002 0.00034 -3.14111 D5 -3.11502 -0.00008 -0.00351 0.00003 -0.00347 -3.11849 D6 0.02493 -0.00008 -0.00369 -0.00036 -0.00404 0.02088 D7 0.00190 0.00000 -0.00012 -0.00005 -0.00017 0.00173 D8 -3.14133 0.00000 -0.00030 -0.00045 -0.00075 3.14110 D9 0.00000 -0.00001 0.00016 -0.00027 -0.00011 -0.00011 D10 -3.13615 -0.00003 -0.00119 -0.00013 -0.00131 -3.13746 D11 3.13914 0.00001 0.00013 -0.00012 0.00002 3.13916 D12 0.00300 -0.00001 -0.00122 0.00003 -0.00119 0.00181 D13 0.00295 0.00000 -0.00079 0.00023 -0.00056 0.00239 D14 -3.13717 -0.00002 -0.00108 0.00015 -0.00093 -3.13809 D15 3.13919 0.00002 0.00053 0.00009 0.00062 3.13981 D16 -0.00093 0.00001 0.00024 0.00001 0.00025 -0.00068 D17 -2.11888 0.00002 0.00177 0.00109 0.00286 -2.11602 D18 -0.01361 0.00000 0.00138 0.00105 0.00243 -0.01118 D19 2.08915 0.00002 0.00180 0.00095 0.00276 2.09191 D20 1.02826 0.00000 0.00040 0.00124 0.00163 1.02990 D21 3.13353 -0.00002 0.00001 0.00119 0.00121 3.13474 D22 -1.04690 0.00000 0.00043 0.00110 0.00154 -1.04536 D23 -0.00338 0.00001 0.00094 -0.00011 0.00083 -0.00255 D24 -3.13970 -0.00001 -0.00025 -0.00023 -0.00048 -3.14018 D25 3.13666 0.00002 0.00125 -0.00003 0.00122 3.13788 D26 0.00035 0.00000 0.00006 -0.00015 -0.00009 0.00025 D27 3.13637 0.00002 0.00198 0.00048 0.00246 3.13883 D28 -0.00375 0.00001 0.00169 0.00040 0.00209 -0.00166 D29 0.00089 0.00000 -0.00048 0.00002 -0.00046 0.00043 D30 -3.13910 -0.00001 -0.00030 0.00040 0.00010 -3.13900 D31 3.13716 0.00002 0.00073 0.00014 0.00087 3.13803 D32 -0.00283 0.00001 0.00090 0.00053 0.00143 -0.00140 D33 -3.13102 0.00000 -0.00629 0.00082 -0.00547 -3.13649 D34 1.06542 -0.00001 -0.00639 0.00074 -0.00566 1.05976 D35 -1.04305 -0.00002 -0.00638 0.00065 -0.00572 -1.04877 D36 0.01602 -0.00002 -0.00752 0.00069 -0.00683 0.00919 D37 -2.07074 -0.00003 -0.00763 0.00061 -0.00701 -2.07775 D38 2.10399 -0.00005 -0.00761 0.00053 -0.00708 2.09691 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.030194 0.001800 NO RMS Displacement 0.005832 0.001200 NO Predicted change in Energy=-4.803654D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.764610 5.061628 -0.168346 2 17 0 4.397671 3.983565 1.199684 3 6 0 1.337079 5.980821 -1.338987 4 6 0 0.616303 5.258966 -2.288734 5 6 0 -0.369023 5.849344 -3.070193 6 6 0 -0.631419 7.206506 -2.884850 7 6 0 0.068495 7.965618 -1.947445 8 6 0 1.046644 7.333283 -1.186491 9 1 0 1.583688 7.930105 -0.458974 10 6 0 -0.236710 9.426852 -1.767591 11 1 0 0.403455 9.861783 -1.002878 12 1 0 -1.272343 9.589554 -1.456543 13 1 0 -0.074025 9.992705 -2.688987 14 1 0 0.812245 4.203734 -2.437464 15 6 0 -1.144995 5.064375 -4.087613 16 1 0 -1.025470 5.485776 -5.086954 17 1 0 -0.812627 4.027869 -4.109731 18 1 0 -2.213198 5.078075 -3.864806 19 8 0 -1.606431 7.752375 -3.664543 20 1 0 -1.713468 8.682589 -3.462398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.387596 0.000000 3 C 2.062319 4.449843 0.000000 4 C 3.024932 5.300420 1.393777 0.000000 5 C 4.342910 6.665910 2.434162 1.389277 0.000000 6 C 4.849012 7.236195 2.786931 2.388531 1.394666 7 C 4.343660 6.671052 2.432888 2.782541 2.435282 8 C 3.024639 5.305076 1.391676 2.388080 2.784694 9 H 3.115638 5.122971 2.152893 3.379178 3.867960 10 C 5.533596 7.740257 3.812564 4.286082 3.809572 11 H 5.414146 7.440329 4.005807 4.783791 4.579321 12 H 6.201497 8.404269 4.454870 4.797241 4.172413 13 H 6.223102 8.439645 4.461943 4.800526 4.171305 14 H 3.113939 5.112006 2.154099 1.083525 2.122209 15 C 5.535853 7.735942 3.815168 2.525074 1.501150 16 H 6.223931 8.437352 4.458023 3.252214 2.151843 17 H 5.422158 7.439023 4.014011 2.621730 2.143641 18 H 6.200215 8.399440 4.449627 3.243886 2.151103 19 O 6.210436 8.597319 4.148599 3.612546 2.346478 20 H 6.634404 9.008988 4.595026 4.304244 3.160480 6 7 8 9 10 6 C 0.000000 7 C 1.394582 0.000000 8 C 2.390898 1.391284 0.000000 9 H 3.363803 2.124292 1.083464 0.000000 10 C 2.516744 1.503563 2.523431 2.695659 0.000000 11 H 3.415154 2.144725 2.615476 2.328124 1.088008 12 H 2.851274 2.162407 3.246751 3.450483 1.093508 13 H 2.848150 2.163165 3.253601 3.460533 1.093447 14 H 3.361689 3.865883 3.378454 4.288985 5.369357 15 C 2.509805 3.803957 4.285759 5.368905 5.023812 16 H 2.822312 4.147637 4.787541 5.848132 5.212714 17 H 3.411290 4.577960 4.788317 5.856432 5.913232 18 H 2.827110 4.149735 4.783921 5.843809 5.216960 19 O 1.362550 2.408169 3.654475 4.525939 2.877228 20 H 1.919170 2.446328 3.823427 4.523054 2.367934 11 12 13 14 15 11 H 0.000000 12 H 1.757333 0.000000 13 H 1.757296 1.765620 0.000000 14 H 5.851381 5.857881 5.861819 0.000000 15 C 5.910026 5.236029 5.233696 2.700829 0.000000 16 H 6.153937 5.484690 5.193063 3.469959 1.091122 17 H 6.720561 6.179247 6.176028 2.338292 1.088716 18 H 6.158032 5.199844 5.487458 3.457611 1.091278 19 O 3.946354 2.891731 2.884278 4.466382 2.759938 20 H 3.452694 2.245135 2.236591 5.243076 3.715580 16 17 18 19 20 16 H 0.000000 17 H 1.767982 0.000000 18 H 1.752302 1.767631 0.000000 19 O 2.738291 3.834092 2.749573 0.000000 20 H 3.651320 4.785078 3.661173 0.957924 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450762 -0.003226 0.008239 2 17 0 3.837919 0.000835 -0.037344 3 6 0 -0.611478 0.001665 0.025657 4 6 0 -1.325016 1.198924 0.018718 5 6 0 -2.713892 1.228236 0.002779 6 6 0 -3.398200 0.013029 -0.006512 7 6 0 -2.722751 -1.207030 0.002671 8 6 0 -1.331671 -1.189147 0.018445 9 1 0 -0.815176 -2.141568 0.023002 10 6 0 -3.486409 -2.502167 -0.009530 11 1 0 -2.804926 -3.350179 0.005192 12 1 0 -4.107041 -2.598603 -0.904670 13 1 0 -4.141919 -2.595985 0.860603 14 1 0 -0.801175 2.147393 0.023517 15 6 0 -3.475741 2.521634 -0.009892 16 1 0 -4.140655 2.597071 0.851935 17 1 0 -2.794074 3.370373 0.006664 18 1 0 -4.102134 2.601236 -0.899939 19 8 0 -4.759044 0.078251 -0.026347 20 1 0 -5.135160 -0.802714 -0.033819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7767885 0.2468679 0.2173514 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.8641830790 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.8511184312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450762 -0.003226 0.008239 2 Cl 2 1.9735 1.100 3.837919 0.000835 -0.037344 3 C 3 1.9255 1.100 -0.611478 0.001665 0.025657 4 C 4 1.9255 1.100 -1.325016 1.198924 0.018718 5 C 5 1.9255 1.100 -2.713892 1.228236 0.002779 6 C 6 1.9255 1.100 -3.398200 0.013029 -0.006512 7 C 7 1.9255 1.100 -2.722751 -1.207030 0.002671 8 C 8 1.9255 1.100 -1.331671 -1.189147 0.018445 9 H 9 1.4430 1.100 -0.815176 -2.141568 0.023002 10 C 10 1.9255 1.100 -3.486409 -2.502167 -0.009530 11 H 11 1.4430 1.100 -2.804926 -3.350179 0.005192 12 H 12 1.4430 1.100 -4.107041 -2.598603 -0.904670 13 H 13 1.4430 1.100 -4.141919 -2.595985 0.860603 14 H 14 1.4430 1.100 -0.801175 2.147393 0.023517 15 C 15 1.9255 1.100 -3.475741 2.521634 -0.009892 16 H 16 1.4430 1.100 -4.140655 2.597071 0.851935 17 H 17 1.4430 1.100 -2.794074 3.370373 0.006664 18 H 18 1.4430 1.100 -4.102134 2.601236 -0.899939 19 O 19 1.7500 1.100 -4.759044 0.078251 -0.026347 20 H 20 1.4430 1.100 -5.135160 -0.802714 -0.033819 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21847 LenP2D= 43349. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.67D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000109 -0.000019 0.000391 Ang= -0.05 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9398700. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 1.46D-15 for 1080 12. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 1750. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1365 1137. Error on total polarization charges = 0.02535 SCF Done: E(RwB97XD) = -999.354123874 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21847 LenP2D= 43349. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.000215278 0.000070305 -0.000129752 2 17 0.000128802 -0.000078280 0.000200622 3 6 -0.000018419 -0.000037330 0.000011197 4 6 0.000013612 0.000003539 0.000006779 5 6 -0.000017040 0.000022032 0.000005983 6 6 0.000028703 -0.000023968 -0.000007948 7 6 -0.000004863 -0.000016590 -0.000003459 8 6 0.000017145 0.000016034 0.000010646 9 1 -0.000016906 -0.000000578 0.000018649 10 6 0.000003669 0.000012396 -0.000009530 11 1 0.000005655 0.000001815 0.000007580 12 1 -0.000007689 0.000011933 -0.000026436 13 1 0.000028014 -0.000004659 -0.000005598 14 1 -0.000014873 -0.000003120 0.000018629 15 6 -0.000001509 0.000006991 -0.000002348 16 1 0.000026524 0.000000344 -0.000011617 17 1 0.000007919 0.000005151 -0.000004608 18 1 0.000012196 0.000007687 -0.000024031 19 8 0.000002974 0.000005320 -0.000029878 20 1 0.000021364 0.000000978 -0.000024880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215278 RMS 0.000048911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237415 RMS 0.000035829 Search for a local minimum. Step number 29 out of a maximum of 101 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 19 20 21 22 23 24 25 26 27 28 29 DE= -2.77D-06 DEPred=-4.80D-06 R= 5.77D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 5.0454D-01 6.2641D-02 Trust test= 5.77D-01 RLast= 2.09D-02 DXMaxT set to 3.00D-01 ITU= 1 -1 -1 0 0 0 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00123 0.00146 0.00458 0.00679 0.01426 Eigenvalues --- 0.01435 0.01653 0.02050 0.02124 0.02181 Eigenvalues --- 0.02233 0.02349 0.02686 0.06669 0.06927 Eigenvalues --- 0.07083 0.07178 0.09702 0.10421 0.14314 Eigenvalues --- 0.15083 0.15873 0.16000 0.16008 0.16023 Eigenvalues --- 0.16107 0.16185 0.16642 0.17198 0.18667 Eigenvalues --- 0.23465 0.24074 0.25100 0.25477 0.26531 Eigenvalues --- 0.27974 0.29216 0.31696 0.37001 0.37218 Eigenvalues --- 0.37549 0.37725 0.38682 0.41772 0.43421 Eigenvalues --- 0.44059 0.46114 0.47803 0.48914 0.51046 Eigenvalues --- 0.51775 0.53704 0.55683 0.56769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.41231664D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83787 2.61104 -5.79440 2.85295 0.49255 Iteration 1 RMS(Cart)= 0.00425394 RMS(Int)= 0.00001324 Iteration 2 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51190 0.00024 -0.00020 -0.00043 -0.00063 4.51128 R2 3.89722 -0.00002 0.00010 -0.00003 0.00007 3.89729 R3 2.63386 0.00000 -0.00008 0.00002 -0.00006 2.63380 R4 2.62989 0.00000 0.00005 0.00001 0.00006 2.62994 R5 2.62535 0.00003 0.00005 0.00001 0.00006 2.62542 R6 2.04757 0.00000 0.00000 0.00003 0.00003 2.04760 R7 2.63554 -0.00003 -0.00006 0.00005 -0.00002 2.63552 R8 2.83676 0.00000 -0.00002 0.00000 -0.00003 2.83674 R9 2.63538 0.00000 -0.00006 -0.00002 -0.00008 2.63530 R10 2.57485 0.00002 0.00000 0.00002 0.00002 2.57487 R11 2.62915 -0.00001 -0.00002 -0.00002 -0.00004 2.62911 R12 2.84132 0.00001 0.00016 -0.00001 0.00015 2.84147 R13 2.04745 0.00000 -0.00009 0.00016 0.00007 2.04752 R14 2.05604 0.00001 0.00001 0.00013 0.00014 2.05618 R15 2.06643 0.00001 0.00002 0.00008 0.00010 2.06653 R16 2.06632 0.00000 -0.00011 0.00018 0.00006 2.06638 R17 2.06192 0.00000 0.00001 0.00005 0.00006 2.06198 R18 2.05737 -0.00001 -0.00003 0.00004 0.00002 2.05739 R19 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R20 1.81021 0.00000 -0.00002 0.00002 0.00000 1.81021 A1 2.11055 0.00009 0.00194 0.00031 0.00225 2.11279 A2 2.11228 -0.00009 -0.00190 -0.00025 -0.00215 2.11013 A3 2.06016 0.00000 0.00000 -0.00007 -0.00007 2.06009 A4 2.12937 -0.00002 -0.00008 0.00007 -0.00001 2.12936 A5 2.09949 0.00001 0.00000 0.00002 0.00002 2.09951 A6 2.05432 0.00001 0.00007 -0.00009 -0.00001 2.05431 A7 2.06259 0.00001 0.00007 -0.00004 0.00003 2.06262 A8 2.12426 0.00002 0.00010 -0.00001 0.00009 2.12436 A9 2.09632 -0.00003 -0.00017 0.00005 -0.00012 2.09620 A10 2.12304 0.00000 0.00001 -0.00001 0.00000 2.12304 A11 2.03581 -0.00001 -0.00012 0.00018 0.00005 2.03586 A12 2.12434 0.00001 0.00011 -0.00016 -0.00006 2.12428 A13 2.06360 0.00000 -0.00006 0.00002 -0.00004 2.06356 A14 2.10312 0.00002 0.00024 0.00002 0.00026 2.10337 A15 2.11646 -0.00002 -0.00018 -0.00004 -0.00021 2.11625 A16 2.12761 0.00001 0.00005 0.00004 0.00009 2.12770 A17 2.10071 0.00000 -0.00010 0.00008 -0.00002 2.10069 A18 2.05487 0.00000 0.00005 -0.00012 -0.00007 2.05479 A19 1.93172 -0.00001 -0.00029 0.00011 -0.00019 1.93153 A20 1.95074 0.00001 0.00002 0.00008 0.00010 1.95084 A21 1.95188 -0.00001 -0.00016 0.00008 -0.00008 1.95180 A22 1.87322 0.00000 0.00002 0.00012 0.00014 1.87336 A23 1.87324 0.00000 0.00016 -0.00022 -0.00007 1.87317 A24 1.87927 0.00000 0.00029 -0.00019 0.00010 1.87937 A25 1.94139 -0.00001 -0.00009 -0.00011 -0.00020 1.94119 A26 1.93242 0.00000 -0.00012 0.00014 0.00002 1.93244 A27 1.94018 0.00000 -0.00011 0.00024 0.00014 1.94032 A28 1.89193 0.00000 0.00016 -0.00021 -0.00005 1.89188 A29 1.86437 0.00000 0.00008 -0.00007 0.00001 1.86438 A30 1.89118 0.00000 0.00009 -0.00001 0.00008 1.89126 A31 1.92649 0.00000 -0.00026 0.00016 -0.00009 1.92639 A32 3.13744 0.00019 0.00345 0.00253 0.00598 3.14342 A33 3.12622 0.00002 0.00025 0.00004 0.00029 3.12651 D1 3.11835 0.00001 0.00202 -0.00064 0.00140 3.11974 D2 -0.02087 0.00001 0.00170 -0.00028 0.00143 -0.01944 D3 -0.00190 0.00000 0.00030 -0.00028 0.00002 -0.00187 D4 -3.14111 0.00000 -0.00003 0.00008 0.00005 -3.14106 D5 -3.11849 -0.00001 -0.00233 0.00101 -0.00131 -3.11980 D6 0.02088 -0.00001 -0.00210 0.00050 -0.00158 0.01930 D7 0.00173 0.00000 -0.00053 0.00065 0.00012 0.00185 D8 3.14110 0.00000 -0.00030 0.00015 -0.00016 3.14095 D9 -0.00011 0.00000 0.00025 -0.00032 -0.00006 -0.00017 D10 -3.13746 0.00000 -0.00051 -0.00010 -0.00061 -3.13807 D11 3.13916 0.00000 0.00057 -0.00066 -0.00009 3.13907 D12 0.00181 0.00000 -0.00019 -0.00045 -0.00064 0.00117 D13 0.00239 0.00000 -0.00060 0.00056 -0.00004 0.00235 D14 -3.13809 0.00000 0.00022 -0.00066 -0.00044 -3.13853 D15 3.13981 0.00000 0.00015 0.00035 0.00050 3.14031 D16 -0.00068 0.00000 0.00097 -0.00087 0.00010 -0.00058 D17 -2.11602 0.00000 0.00049 0.00184 0.00233 -2.11369 D18 -0.01118 0.00000 0.00055 0.00159 0.00214 -0.00904 D19 2.09191 0.00001 0.00051 0.00184 0.00235 2.09426 D20 1.02990 0.00000 -0.00029 0.00206 0.00177 1.03167 D21 3.13474 0.00000 -0.00023 0.00181 0.00159 3.13632 D22 -1.04536 0.00000 -0.00027 0.00206 0.00180 -1.04357 D23 -0.00255 0.00000 0.00038 -0.00020 0.00017 -0.00238 D24 -3.14018 0.00000 -0.00009 -0.00017 -0.00026 -3.14044 D25 3.13788 0.00000 -0.00048 0.00108 0.00059 3.13848 D26 0.00025 0.00000 -0.00095 0.00111 0.00016 0.00041 D27 3.13883 0.00000 0.00224 -0.00134 0.00090 3.13973 D28 -0.00166 0.00000 0.00306 -0.00256 0.00050 -0.00116 D29 0.00043 0.00000 0.00020 -0.00042 -0.00022 0.00022 D30 -3.13900 0.00000 -0.00002 0.00007 0.00005 -3.13894 D31 3.13803 0.00000 0.00068 -0.00045 0.00022 3.13825 D32 -0.00140 0.00000 0.00045 0.00004 0.00049 -0.00091 D33 -3.13649 0.00000 -0.00128 0.00035 -0.00092 -3.13741 D34 1.05976 -0.00001 -0.00111 0.00007 -0.00104 1.05872 D35 -1.04877 -0.00001 -0.00138 0.00020 -0.00119 -1.04996 D36 0.00919 -0.00001 -0.00176 0.00038 -0.00137 0.00782 D37 -2.07775 -0.00001 -0.00159 0.00010 -0.00149 -2.07924 D38 2.09691 -0.00001 -0.00186 0.00023 -0.00164 2.09527 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.029432 0.001800 NO RMS Displacement 0.004254 0.001200 NO Predicted change in Energy=-1.258805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.765021 5.061342 -0.169037 2 17 0 4.403062 3.999140 1.204855 3 6 0 1.335632 5.977793 -1.339625 4 6 0 0.614278 5.257051 -2.289733 5 6 0 -0.370581 5.848682 -3.070893 6 6 0 -0.631927 7.205935 -2.884798 7 6 0 0.068493 7.963947 -1.946943 8 6 0 1.046215 7.330430 -1.186464 9 1 0 1.583634 7.926459 -0.458523 10 6 0 -0.235102 9.425493 -1.766235 11 1 0 0.404931 9.858869 -1.000422 12 1 0 -1.270925 9.589359 -1.456243 13 1 0 -0.070462 9.991864 -2.687006 14 1 0 0.809317 4.201716 -2.439024 15 6 0 -1.146738 5.065202 -4.089298 16 1 0 -1.024728 5.486343 -5.088483 17 1 0 -0.816434 4.028017 -4.110903 18 1 0 -2.215262 5.081156 -3.868182 19 8 0 -1.606123 7.753189 -3.664559 20 1 0 -1.711821 8.683538 -3.462326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.387264 0.000000 3 C 2.062357 4.449560 0.000000 4 C 3.026772 5.305598 1.393745 0.000000 5 C 4.344269 6.670120 2.434157 1.389311 0.000000 6 C 4.849112 7.236015 2.786965 2.388572 1.394657 7 C 4.342503 6.666485 2.432957 2.782566 2.435241 8 C 3.022948 5.299465 1.391706 2.388027 2.784593 9 H 3.112615 5.112713 2.152938 3.379159 3.867893 10 C 5.531509 7.732092 3.812589 4.286187 3.809733 11 H 5.410869 7.428643 4.005498 4.783605 4.579287 12 H 6.200701 8.397983 4.455462 4.797665 4.172575 13 H 6.220143 8.430406 4.461535 4.800536 4.171738 14 H 3.117142 5.121903 2.154098 1.083541 2.122243 15 C 5.538079 7.743696 3.815191 2.525157 1.501136 16 H 6.224450 8.442677 4.457214 3.251449 2.151713 17 H 5.425209 7.449916 4.014100 2.621855 2.143648 18 H 6.203813 8.408845 4.450439 3.244802 2.151189 19 O 6.210605 8.597348 4.148647 3.612621 2.346519 20 H 6.633865 9.006551 4.594984 4.304244 3.160467 6 7 8 9 10 6 C 0.000000 7 C 1.394540 0.000000 8 C 2.390815 1.391263 0.000000 9 H 3.363730 2.124254 1.083498 0.000000 10 C 2.516961 1.503643 2.523330 2.695369 0.000000 11 H 3.415261 2.144720 2.615122 2.327490 1.088084 12 H 2.851280 2.162589 3.247257 3.450969 1.093561 13 H 2.848818 2.163203 3.252971 3.459489 1.093481 14 H 3.361730 3.865922 3.378443 4.289016 5.369479 15 C 2.509699 3.803840 4.285644 5.368822 5.023927 16 H 2.822679 4.147641 4.786984 5.847585 5.213228 17 H 3.411237 4.577922 4.788292 5.856455 5.913389 18 H 2.826426 4.149359 4.784149 5.844069 5.216558 19 O 1.362561 2.408103 3.654391 4.525842 2.877487 20 H 1.919120 2.446163 3.823246 4.522834 2.368105 11 12 13 14 15 11 H 0.000000 12 H 1.757527 0.000000 13 H 1.757341 1.765758 0.000000 14 H 5.851196 5.858324 5.861853 0.000000 15 C 5.909998 5.236067 5.234195 2.700956 0.000000 16 H 6.154279 5.485301 5.193981 3.468952 1.091155 17 H 6.720541 6.179184 6.176685 2.338465 1.088725 18 H 6.157597 5.199339 5.487295 3.458900 1.091279 19 O 3.946625 2.891460 2.885399 4.466459 2.759840 20 H 3.452971 2.244832 2.237610 5.243092 3.715477 16 17 18 19 20 16 H 0.000000 17 H 1.767984 0.000000 18 H 1.752336 1.767692 0.000000 19 O 2.739374 3.834025 2.748141 0.000000 20 H 3.652196 4.785002 3.659963 0.957924 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450827 0.000530 0.007896 2 17 0 3.837676 -0.009228 -0.035556 3 6 0 -0.611461 0.005034 0.024076 4 6 0 -1.327889 1.200530 0.017363 5 6 0 -2.716876 1.226457 0.002282 6 6 0 -3.398256 0.009611 -0.006439 7 6 0 -2.719888 -1.208782 0.002425 8 6 0 -1.328870 -1.187496 0.017500 9 1 0 -0.810099 -2.138720 0.021763 10 6 0 -3.480151 -2.506016 -0.008805 11 1 0 -2.796180 -3.352143 0.004574 12 1 0 -4.102179 -2.603948 -0.902878 13 1 0 -4.133741 -2.601827 0.862596 14 1 0 -0.806362 2.150295 0.021638 15 6 0 -3.482004 2.517910 -0.009373 16 1 0 -4.144804 2.592136 0.854228 17 1 0 -2.802451 3.368394 0.004947 18 1 0 -4.110989 2.595381 -0.897779 19 8 0 -4.759287 0.071480 -0.024905 20 1 0 -5.133165 -0.810446 -0.031276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7768295 0.2468691 0.2173512 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.8725515764 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.8594868455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450827 0.000530 0.007896 2 Cl 2 1.9735 1.100 3.837676 -0.009228 -0.035556 3 C 3 1.9255 1.100 -0.611461 0.005034 0.024076 4 C 4 1.9255 1.100 -1.327889 1.200530 0.017363 5 C 5 1.9255 1.100 -2.716876 1.226457 0.002282 6 C 6 1.9255 1.100 -3.398256 0.009611 -0.006439 7 C 7 1.9255 1.100 -2.719888 -1.208782 0.002425 8 C 8 1.9255 1.100 -1.328870 -1.187496 0.017500 9 H 9 1.4430 1.100 -0.810099 -2.138720 0.021763 10 C 10 1.9255 1.100 -3.480151 -2.506016 -0.008805 11 H 11 1.4430 1.100 -2.796180 -3.352143 0.004574 12 H 12 1.4430 1.100 -4.102179 -2.603948 -0.902878 13 H 13 1.4430 1.100 -4.133741 -2.601827 0.862596 14 H 14 1.4430 1.100 -0.806362 2.150295 0.021638 15 C 15 1.9255 1.100 -3.482004 2.517910 -0.009373 16 H 16 1.4430 1.100 -4.144804 2.592136 0.854228 17 H 17 1.4430 1.100 -2.802451 3.368394 0.004947 18 H 18 1.4430 1.100 -4.110989 2.595381 -0.897779 19 O 19 1.7500 1.100 -4.759287 0.071480 -0.024905 20 H 20 1.4430 1.100 -5.133165 -0.810446 -0.031276 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21846 LenP2D= 43346. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.67D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000073 -0.000007 -0.000349 Ang= 0.04 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9377472. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 984 218. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1038 251. Error on total polarization charges = 0.02535 SCF Done: E(RwB97XD) = -999.354125209 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21846 LenP2D= 43346. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.000269463 0.000111774 -0.000200138 2 17 0.000175154 -0.000099210 0.000266926 3 6 -0.000004073 -0.000035149 -0.000001311 4 6 0.000012779 -0.000042542 0.000021464 5 6 -0.000003468 0.000018487 0.000024306 6 6 0.000035343 0.000003203 -0.000045028 7 6 0.000014604 0.000035932 0.000028999 8 6 -0.000013264 0.000022484 0.000036903 9 1 -0.000019545 -0.000007368 -0.000006497 10 6 0.000013179 -0.000002510 -0.000005309 11 1 -0.000036619 -0.000010418 -0.000022737 12 1 0.000032856 0.000009078 -0.000034581 13 1 0.000009541 -0.000013528 0.000007985 14 1 -0.000003836 0.000009080 0.000018502 15 6 0.000002289 -0.000005543 -0.000013747 16 1 0.000016285 -0.000008453 -0.000002162 17 1 0.000004690 0.000010364 -0.000004537 18 1 0.000021727 0.000007266 -0.000021041 19 8 0.000000172 -0.000001778 -0.000022637 20 1 0.000011646 -0.000001169 -0.000025360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269463 RMS 0.000065575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316913 RMS 0.000046864 Search for a local minimum. Step number 30 out of a maximum of 101 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 19 20 21 22 23 24 25 26 27 28 29 30 DE= -1.33D-06 DEPred=-1.26D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.60D-03 DXNew= 5.0454D-01 2.8812D-02 Trust test= 1.06D+00 RLast= 9.60D-03 DXMaxT set to 3.00D-01 ITU= 1 1 -1 -1 0 0 0 1 1 1 -1 1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- -0.31518 0.00000 0.00151 0.00573 0.00805 Eigenvalues --- 0.01149 0.01572 0.01614 0.02088 0.02151 Eigenvalues --- 0.02214 0.02250 0.02639 0.03296 0.06877 Eigenvalues --- 0.06923 0.07051 0.07406 0.09935 0.11522 Eigenvalues --- 0.14727 0.15720 0.15997 0.16003 0.16008 Eigenvalues --- 0.16091 0.16199 0.16558 0.17087 0.18339 Eigenvalues --- 0.22156 0.23625 0.24848 0.25454 0.25656 Eigenvalues --- 0.26812 0.28532 0.31418 0.35058 0.37196 Eigenvalues --- 0.37282 0.37412 0.37912 0.41686 0.42747 Eigenvalues --- 0.43940 0.45267 0.46398 0.47846 0.50794 Eigenvalues --- 0.51391 0.53710 0.55488 0.56589 Eigenvalue 2 is 9.79D-07 Eigenvector: A32 D19 D17 D38 D18 1 -0.56671 -0.24335 -0.23918 0.21802 -0.21734 A1 D37 A2 D36 D22 1 -0.21024 0.20587 0.20071 0.19298 -0.18258 Use linear search instead of GDIIS. RFO step: Lambda=-3.15175615D-01 EMin=-3.15175235D-01 I= 1 Eig= -3.15D-01 Dot1= 2.09D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.09D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -9.87D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.15872095 RMS(Int)= 0.01664207 Iteration 2 RMS(Cart)= 0.06283784 RMS(Int)= 0.00312441 Iteration 3 RMS(Cart)= 0.00575907 RMS(Int)= 0.00136168 Iteration 4 RMS(Cart)= 0.00003129 RMS(Int)= 0.00136153 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00136153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51128 0.00032 0.00000 0.29942 0.29942 4.81070 R2 3.89729 -0.00003 0.00000 -0.02936 -0.02936 3.86793 R3 2.63380 0.00000 0.00000 0.00110 0.00143 2.63523 R4 2.62994 0.00001 0.00000 -0.00413 -0.00386 2.62608 R5 2.62542 0.00004 0.00000 0.02051 0.02054 2.64596 R6 2.04760 -0.00001 0.00000 -0.02011 -0.02011 2.02749 R7 2.63552 0.00000 0.00000 0.05582 0.05552 2.69104 R8 2.83674 0.00001 0.00000 0.03809 0.03809 2.87483 R9 2.63530 0.00001 0.00000 0.01789 0.01757 2.65287 R10 2.57487 0.00002 0.00000 -0.02247 -0.02247 2.55240 R11 2.62911 -0.00003 0.00000 -0.04755 -0.04755 2.58156 R12 2.84147 -0.00003 0.00000 -0.09049 -0.09049 2.75098 R13 2.04752 -0.00002 0.00000 -0.06093 -0.06093 1.98658 R14 2.05618 -0.00004 0.00000 -0.10410 -0.10410 1.95208 R15 2.06653 -0.00003 0.00000 -0.08199 -0.08199 1.98454 R16 2.06638 -0.00002 0.00000 -0.05872 -0.05872 2.00766 R17 2.06198 -0.00001 0.00000 -0.03054 -0.03054 2.03145 R18 2.05739 -0.00001 0.00000 -0.01558 -0.01558 2.04181 R19 2.06222 -0.00001 0.00000 -0.00584 -0.00584 2.05638 R20 1.81021 0.00000 0.00000 0.00534 0.00534 1.81555 A1 2.11279 0.00010 0.00000 0.09300 0.09043 2.20323 A2 2.11013 -0.00012 0.00000 -0.13448 -0.13555 1.97458 A3 2.06009 0.00002 0.00000 0.03977 0.03947 2.09956 A4 2.12936 -0.00004 0.00000 -0.07554 -0.07486 2.05450 A5 2.09951 0.00002 0.00000 0.02604 0.02570 2.12522 A6 2.05431 0.00003 0.00000 0.04950 0.04915 2.10345 A7 2.06262 0.00002 0.00000 0.03589 0.03580 2.09843 A8 2.12436 0.00003 0.00000 -0.00547 -0.00565 2.11871 A9 2.09620 -0.00005 0.00000 -0.03052 -0.03072 2.06548 A10 2.12304 0.00000 0.00000 -0.00141 -0.00229 2.12075 A11 2.03586 -0.00002 0.00000 0.00577 0.00537 2.04123 A12 2.12428 0.00001 0.00000 -0.00439 -0.00480 2.11949 A13 2.06356 -0.00001 0.00000 -0.03882 -0.03896 2.02460 A14 2.10337 0.00001 0.00000 -0.01448 -0.01452 2.08885 A15 2.11625 0.00000 0.00000 0.05322 0.05308 2.16933 A16 2.12770 0.00002 0.00000 0.04017 0.04061 2.16830 A17 2.10069 -0.00001 0.00000 -0.03435 -0.03461 2.06608 A18 2.05479 -0.00001 0.00000 -0.00578 -0.00613 2.04867 A19 1.93153 0.00000 0.00000 0.02865 0.02801 1.95954 A20 1.95084 0.00001 0.00000 -0.01435 -0.01425 1.93660 A21 1.95180 0.00000 0.00000 0.02475 0.02413 1.97594 A22 1.87336 -0.00001 0.00000 -0.04956 -0.04948 1.82388 A23 1.87317 0.00000 0.00000 0.01950 0.01834 1.89151 A24 1.87937 0.00000 0.00000 -0.01157 -0.01147 1.86790 A25 1.94119 0.00001 0.00000 0.04251 0.04219 1.98339 A26 1.93244 0.00001 0.00000 0.01589 0.01522 1.94767 A27 1.94032 -0.00001 0.00000 -0.06226 -0.06205 1.87827 A28 1.89188 0.00000 0.00000 0.00559 0.00459 1.89647 A29 1.86438 -0.00001 0.00000 -0.00501 -0.00446 1.85992 A30 1.89126 0.00000 0.00000 0.00311 0.00295 1.89421 A31 1.92639 0.00001 0.00000 -0.00091 -0.00091 1.92548 A32 3.14342 0.00023 0.00000 0.20392 0.20392 3.34734 A33 3.12651 -0.00003 0.00000 -0.25897 -0.25897 2.86753 D1 3.11974 -0.00001 0.00000 -0.08709 -0.09293 3.02682 D2 -0.01944 -0.00001 0.00000 -0.08548 -0.08991 -0.10935 D3 -0.00187 0.00000 0.00000 0.01129 0.01109 0.00921 D4 -3.14106 0.00001 0.00000 0.01291 0.01411 -3.12695 D5 -3.11980 0.00000 0.00000 0.07001 0.06368 -3.05612 D6 0.01930 0.00001 0.00000 0.08973 0.08417 0.10346 D7 0.00185 -0.00001 0.00000 -0.02549 -0.02507 -0.02322 D8 3.14095 0.00000 0.00000 -0.00577 -0.00458 3.13637 D9 -0.00017 0.00000 0.00000 0.00847 0.00762 0.00745 D10 -3.13807 0.00000 0.00000 0.04027 0.04066 -3.09741 D11 3.13907 0.00000 0.00000 0.00687 0.00461 -3.13950 D12 0.00117 0.00000 0.00000 0.03866 0.03765 0.03882 D13 0.00235 -0.00001 0.00000 -0.01508 -0.01453 -0.01217 D14 -3.13853 0.00001 0.00000 0.04646 0.04689 -3.09164 D15 3.14031 -0.00001 0.00000 -0.04629 -0.04652 3.09379 D16 -0.00058 0.00001 0.00000 0.01525 0.01490 0.01432 D17 -2.11369 -0.00001 0.00000 -0.04838 -0.04899 -2.16269 D18 -0.00904 0.00000 0.00000 -0.00214 -0.00185 -0.01089 D19 2.09426 0.00000 0.00000 -0.02907 -0.02880 2.06546 D20 1.03167 0.00000 0.00000 -0.01612 -0.01670 1.01497 D21 3.13632 0.00000 0.00000 0.03011 0.03044 -3.11643 D22 -1.04357 0.00000 0.00000 0.00319 0.00349 -1.04007 D23 -0.00238 0.00001 0.00000 0.00164 0.00203 -0.00035 D24 -3.14044 0.00001 0.00000 0.02900 0.02762 -3.11282 D25 3.13848 -0.00001 0.00000 -0.06302 -0.06214 3.07634 D26 0.00041 -0.00001 0.00000 -0.03566 -0.03655 -0.03613 D27 3.13973 -0.00001 0.00000 -0.05485 -0.05474 3.08499 D28 -0.00116 0.00000 0.00000 0.00674 0.00663 0.00547 D29 0.00022 0.00000 0.00000 0.01932 0.01786 0.01808 D30 -3.13894 0.00000 0.00000 0.00014 -0.00240 -3.14134 D31 3.13825 0.00000 0.00000 -0.00840 -0.00920 3.12905 D32 -0.00091 0.00000 0.00000 -0.02758 -0.02946 -0.03037 D33 -3.13741 -0.00001 0.00000 -0.02713 -0.02742 3.11835 D34 1.05872 0.00000 0.00000 0.02566 0.02583 1.08455 D35 -1.04996 0.00000 0.00000 0.03324 0.03389 -1.01607 D36 0.00782 -0.00001 0.00000 0.00126 0.00062 0.00843 D37 -2.07924 0.00000 0.00000 0.05405 0.05387 -2.02537 D38 2.09527 0.00000 0.00000 0.06163 0.06193 2.15721 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 1.212513 0.001800 NO RMS Displacement 0.222526 0.001200 NO Predicted change in Energy=-5.683234D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.776477 5.119182 -0.220627 2 17 0 4.274684 4.640774 1.781160 3 6 0 1.387277 5.880992 -1.516482 4 6 0 0.653063 5.158239 -2.456264 5 6 0 -0.352711 5.834832 -3.157084 6 6 0 -0.594224 7.216199 -2.909341 7 6 0 0.148417 7.931566 -1.956717 8 6 0 1.107389 7.223168 -1.289799 9 1 0 1.676424 7.737769 -0.571104 10 6 0 -0.156021 9.333571 -1.709887 11 1 0 0.443415 9.740666 -0.973661 12 1 0 -1.134242 9.446975 -1.345070 13 1 0 -0.076243 9.938776 -2.579410 14 1 0 0.840247 4.118004 -2.640618 15 6 0 -1.241863 5.114623 -4.159599 16 1 0 -1.228448 5.553442 -5.140861 17 1 0 -0.980086 4.069780 -4.244553 18 1 0 -2.266995 5.186310 -3.801661 19 8 0 -1.618539 7.788264 -3.578544 20 1 0 -1.727537 8.702392 -3.303718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.545712 0.000000 3 C 2.046819 4.555184 0.000000 4 C 3.083583 5.598185 1.394501 0.000000 5 C 4.350489 6.872031 2.391917 1.400181 0.000000 6 C 4.794611 7.234631 2.765716 2.448715 1.424037 7 C 4.222583 6.467389 2.435864 2.862788 2.467449 8 C 2.890630 5.111879 1.389661 2.414743 2.747020 9 H 2.861809 4.677124 2.103561 3.354858 3.798138 10 C 5.345888 7.337636 3.786750 4.317996 3.791338 11 H 5.231477 6.948134 4.010313 4.820861 4.544963 12 H 5.940360 7.882218 4.370775 4.777286 4.116037 13 H 6.077035 8.124898 4.442670 4.837415 4.153612 14 H 3.256947 5.623235 2.161262 1.072899 2.153459 15 C 5.626951 8.120926 3.806017 2.548332 1.521292 16 H 6.358986 8.889983 4.481677 3.302019 2.186656 17 H 5.604015 8.015476 4.040701 2.655164 2.166009 18 H 6.185864 8.617370 4.365585 3.215217 2.121448 19 O 6.141317 8.565233 4.113967 3.651948 2.365554 20 H 6.529240 8.853213 4.566900 4.352752 3.183480 6 7 8 9 10 6 C 0.000000 7 C 1.403837 0.000000 8 C 2.349139 1.366102 0.000000 9 H 3.300792 2.071783 1.051255 0.000000 10 C 2.472645 1.455756 2.495291 2.683517 0.000000 11 H 3.346115 2.079968 2.622709 2.386201 1.032995 12 H 2.777575 2.077448 3.158050 3.379386 1.050175 13 H 2.790982 2.113554 3.230883 3.456814 1.062406 14 H 3.424724 3.935683 3.396781 4.252621 5.390821 15 C 2.529665 3.836761 4.266228 5.317386 4.997966 16 H 2.854239 4.205948 4.803623 5.838856 5.216422 17 H 3.439714 4.628293 4.799164 5.831416 5.900094 18 H 2.777561 4.095663 4.673832 5.700613 5.102107 19 O 1.350671 2.402705 3.603938 4.461393 2.831751 20 H 1.910157 2.434705 3.778991 4.470416 2.325585 11 12 13 14 15 11 H 0.000000 12 H 1.647180 0.000000 13 H 1.699330 1.698477 0.000000 14 H 5.877972 5.828806 5.892799 0.000000 15 C 5.864353 5.167439 5.208466 2.763283 0.000000 16 H 6.139506 5.438428 5.207664 3.548407 1.074996 17 H 6.699555 6.111054 6.167231 2.426632 1.080481 18 H 6.007167 5.046903 5.373939 3.484860 1.088189 19 O 3.853433 2.823875 2.828718 4.516209 2.761860 20 H 3.349658 2.177774 2.186330 5.296209 3.720282 16 17 18 19 20 16 H 0.000000 17 H 1.751086 0.000000 18 H 1.734018 1.760377 0.000000 19 O 2.754530 3.831229 2.690806 0.000000 20 H 3.679683 4.785911 3.591906 0.960749 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.420598 0.162986 0.077527 2 17 0 3.862983 -0.443862 -0.306067 3 6 0 -0.625069 0.196891 0.137252 4 6 0 -1.433035 1.331396 0.068537 5 6 0 -2.817586 1.140640 -0.015949 6 6 0 -3.361035 -0.175614 -0.020588 7 6 0 -2.536585 -1.310028 0.043793 8 6 0 -1.193182 -1.071047 0.110043 9 1 0 -0.555530 -1.905410 0.158803 10 6 0 -3.132355 -2.637575 0.000152 11 1 0 -2.421970 -3.386808 0.033035 12 1 0 -3.636877 -2.793239 -0.907645 13 1 0 -3.834435 -2.807294 0.779245 14 1 0 -1.018744 2.321064 0.074325 15 6 0 -3.772733 2.316859 -0.152084 16 1 0 -4.525679 2.351656 0.614387 17 1 0 -3.244305 3.259266 -0.160615 18 1 0 -4.298311 2.206491 -1.098520 19 8 0 -4.699598 -0.284803 -0.164248 20 1 0 -4.956466 -1.209680 -0.204989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6778781 0.2500618 0.2192799 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 755.2534813270 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 755.2404623105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.420598 0.162986 0.077527 2 Cl 2 1.9735 1.100 3.862983 -0.443862 -0.306067 3 C 3 1.9255 1.100 -0.625069 0.196891 0.137252 4 C 4 1.9255 1.100 -1.433035 1.331396 0.068537 5 C 5 1.9255 1.100 -2.817586 1.140640 -0.015949 6 C 6 1.9255 1.100 -3.361035 -0.175614 -0.020588 7 C 7 1.9255 1.100 -2.536585 -1.310028 0.043793 8 C 8 1.9255 1.100 -1.193182 -1.071047 0.110043 9 H 9 1.4430 1.100 -0.555530 -1.905410 0.158803 10 C 10 1.9255 1.100 -3.132355 -2.637575 0.000152 11 H 11 1.4430 1.100 -2.421970 -3.386808 0.033035 12 H 12 1.4430 1.100 -3.636877 -2.793239 -0.907645 13 H 13 1.4430 1.100 -3.834435 -2.807294 0.779245 14 H 14 1.4430 1.100 -1.018744 2.321064 0.074325 15 C 15 1.9255 1.100 -3.772733 2.316859 -0.152084 16 H 16 1.4430 1.100 -4.525679 2.351656 0.614387 17 H 17 1.4430 1.100 -3.244305 3.259266 -0.160615 18 H 18 1.4430 1.100 -4.298311 2.206491 -1.098520 19 O 19 1.7500 1.100 -4.699598 -0.284803 -0.164248 20 H 20 1.4430 1.100 -4.956466 -1.209680 -0.204989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21871 LenP2D= 43408. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.15D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.74D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999725 0.015462 0.000311 -0.017633 Ang= 2.69 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9041088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1717. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1055 17. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1717. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 915 331. Error on total polarization charges = 0.02678 SCF Done: E(RwB97XD) = -999.335821164 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.1173 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21871 LenP2D= 43408. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.013847852 -0.007142398 0.020744689 2 17 -0.010194159 0.001749100 -0.016204658 3 6 -0.000080752 -0.006695124 -0.001335435 4 6 -0.006130003 0.027863967 0.001846149 5 6 -0.005508615 0.006557641 -0.009216338 6 6 0.009181450 -0.023671036 0.007693452 7 6 -0.013567179 -0.027977426 -0.026171342 8 6 0.006218020 -0.011737958 -0.003530596 9 1 0.011947729 0.013208389 0.016771818 10 6 -0.005387682 -0.003219091 -0.010765960 11 1 0.028922399 0.016362807 0.028174321 12 1 -0.031787299 0.003122843 0.009332299 13 1 0.003758299 0.011646612 -0.017901413 14 1 -0.000324289 -0.005663027 -0.001800546 15 6 0.001310709 0.005389889 0.018381005 16 1 0.002808711 0.006043379 -0.008414749 17 1 0.002464735 -0.004840832 0.000584358 18 1 -0.003761319 -0.002304877 -0.001604312 19 8 -0.003757952 0.003912594 -0.005151557 20 1 0.000039345 -0.002605453 -0.001431186 ------------------------------------------------------------------- Cartesian Forces: Max 0.031787299 RMS 0.012566317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043324939 RMS 0.009408526 Search for a local minimum. Step number 31 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 31 30 ITU= 0 1 1 -1 -1 0 0 0 1 1 1 -1 1 1 0 -1 1 1 1 1 ITU= 1 1 1 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99532. Iteration 1 RMS(Cart)= 0.20786383 RMS(Int)= 0.03766970 Iteration 2 RMS(Cart)= 0.04007718 RMS(Int)= 0.01553447 Iteration 3 RMS(Cart)= 0.01535069 RMS(Int)= 0.00001922 Iteration 4 RMS(Cart)= 0.00005733 RMS(Int)= 0.00000629 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.81070 -0.01910 -0.29802 0.00000 -0.29802 4.51268 R2 3.86793 0.00755 0.02922 0.00000 0.02922 3.89715 R3 2.63523 -0.00262 -0.00142 0.00000 -0.00142 2.63380 R4 2.62608 0.00252 0.00385 0.00000 0.00384 2.62992 R5 2.64596 -0.00821 -0.02045 0.00000 -0.02045 2.62551 R6 2.02749 0.00546 0.02002 0.00000 0.02002 2.04750 R7 2.69104 -0.02428 -0.05526 0.00000 -0.05526 2.63578 R8 2.87483 -0.00956 -0.03791 0.00000 -0.03791 2.83691 R9 2.65287 -0.00163 -0.01749 0.00000 -0.01748 2.63538 R10 2.55240 0.00664 0.02236 0.00000 0.02236 2.57476 R11 2.58156 0.02142 0.04733 0.00000 0.04733 2.62888 R12 2.75098 0.02932 0.09007 0.00000 0.09007 2.84105 R13 1.98658 0.02440 0.06065 0.00000 0.06065 2.04723 R14 1.95208 0.04332 0.10362 0.00000 0.10362 2.05569 R15 1.98454 0.03320 0.08161 0.00000 0.08161 2.06615 R16 2.00766 0.02154 0.05845 0.00000 0.05845 2.06611 R17 2.03145 0.01016 0.03039 0.00000 0.03039 2.06184 R18 2.04181 0.00522 0.01550 0.00000 0.01550 2.05732 R19 2.05638 0.00291 0.00581 0.00000 0.00581 2.06219 R20 1.81555 -0.00288 -0.00531 0.00000 -0.00531 1.81024 A1 2.20323 -0.00524 -0.09001 0.00000 -0.09000 2.11323 A2 1.97458 0.01426 0.13492 0.00000 0.13492 2.10950 A3 2.09956 -0.00896 -0.03929 0.00000 -0.03929 2.06027 A4 2.05450 0.01577 0.07451 0.00000 0.07451 2.12901 A5 2.12522 -0.00622 -0.02558 0.00000 -0.02558 2.09964 A6 2.10345 -0.00955 -0.04892 0.00000 -0.04892 2.05454 A7 2.09843 -0.00240 -0.03564 0.00000 -0.03564 2.06279 A8 2.11871 0.00033 0.00562 0.00000 0.00562 2.12433 A9 2.06548 0.00208 0.03057 0.00000 0.03057 2.09606 A10 2.12075 0.00142 0.00228 0.00000 0.00228 2.12303 A11 2.04123 -0.00452 -0.00534 0.00000 -0.00534 2.03589 A12 2.11949 0.00320 0.00477 0.00000 0.00477 2.12426 A13 2.02460 0.00533 0.03878 0.00000 0.03878 2.06338 A14 2.08885 0.00373 0.01445 0.00000 0.01445 2.10330 A15 2.16933 -0.00906 -0.05284 0.00000 -0.05284 2.11650 A16 2.16830 -0.01114 -0.04042 0.00000 -0.04042 2.12789 A17 2.06608 0.00723 0.03445 0.00000 0.03445 2.10053 A18 2.04867 0.00392 0.00610 0.00000 0.00610 2.05476 A19 1.95954 -0.00244 -0.02788 0.00000 -0.02788 1.93167 A20 1.93660 0.00088 0.01418 0.00000 0.01418 1.95078 A21 1.97594 -0.00202 -0.02402 0.00000 -0.02402 1.95192 A22 1.82388 0.00347 0.04925 0.00000 0.04925 1.87313 A23 1.89151 -0.00018 -0.01825 0.00000 -0.01825 1.87326 A24 1.86790 0.00083 0.01142 0.00000 0.01142 1.87932 A25 1.98339 -0.00531 -0.04200 0.00000 -0.04199 1.94139 A26 1.94767 -0.00243 -0.01515 0.00000 -0.01515 1.93252 A27 1.87827 0.00685 0.06176 0.00000 0.06176 1.94003 A28 1.89647 0.00231 -0.00457 0.00000 -0.00457 1.89190 A29 1.85992 0.00013 0.00444 0.00000 0.00444 1.86436 A30 1.89421 -0.00129 -0.00294 0.00000 -0.00293 1.89128 A31 1.92548 0.00111 0.00090 0.00000 0.00090 1.92639 A32 3.34734 -0.00843 -0.20296 0.00000 -0.20296 3.14437 A33 2.86753 0.00430 0.25776 0.00000 0.25776 3.12529 D1 3.02682 0.00104 0.09249 0.00000 0.09252 3.11934 D2 -0.10935 0.00095 0.08949 0.00000 0.08951 -0.01984 D3 0.00921 -0.00053 -0.01104 0.00000 -0.01104 -0.00182 D4 -3.12695 -0.00062 -0.01404 0.00000 -0.01405 -3.14100 D5 -3.05612 0.00067 -0.06338 0.00000 -0.06336 -3.11947 D6 0.10346 -0.00001 -0.08377 0.00000 -0.08375 0.01972 D7 -0.02322 0.00096 0.02495 0.00000 0.02495 0.00173 D8 3.13637 0.00028 0.00456 0.00000 0.00456 3.14092 D9 0.00745 -0.00002 -0.00758 0.00000 -0.00758 -0.00013 D10 -3.09741 -0.00035 -0.04047 0.00000 -0.04047 -3.13788 D11 -3.13950 0.00009 -0.00459 0.00000 -0.00458 3.13910 D12 0.03882 -0.00024 -0.03747 0.00000 -0.03747 0.00135 D13 -0.01217 0.00055 0.01446 0.00000 0.01446 0.00228 D14 -3.09164 -0.00140 -0.04667 0.00000 -0.04667 -3.13832 D15 3.09379 0.00084 0.04630 0.00000 0.04630 3.14010 D16 0.01432 -0.00112 -0.01483 0.00000 -0.01483 -0.00050 D17 -2.16269 0.00153 0.04876 0.00000 0.04877 -2.11392 D18 -0.01089 -0.00134 0.00185 0.00000 0.00184 -0.00905 D19 2.06546 -0.00003 0.02866 0.00000 0.02866 2.09412 D20 1.01497 0.00130 0.01662 0.00000 0.01662 1.03159 D21 -3.11643 -0.00157 -0.03030 0.00000 -0.03030 3.13646 D22 -1.04007 -0.00026 -0.00348 0.00000 -0.00348 -1.04355 D23 -0.00035 -0.00040 -0.00202 0.00000 -0.00202 -0.00237 D24 -3.11282 -0.00044 -0.02749 0.00000 -0.02748 -3.14030 D25 3.07634 0.00137 0.06184 0.00000 0.06184 3.13818 D26 -0.03613 0.00133 0.03637 0.00000 0.03638 0.00025 D27 3.08499 0.00112 0.05448 0.00000 0.05448 3.13947 D28 0.00547 -0.00076 -0.00660 0.00000 -0.00660 -0.00113 D29 0.01808 -0.00029 -0.01778 0.00000 -0.01777 0.00030 D30 -3.14134 0.00042 0.00238 0.00000 0.00240 -3.13894 D31 3.12905 0.00001 0.00916 0.00000 0.00916 3.13821 D32 -0.03037 0.00071 0.02932 0.00000 0.02933 -0.00104 D33 3.11835 0.00251 0.02730 0.00000 0.02730 -3.13754 D34 1.08455 -0.00087 -0.02571 0.00000 -0.02571 1.05884 D35 -1.01607 -0.00118 -0.03373 0.00000 -0.03374 -1.04980 D36 0.00843 0.00219 -0.00061 0.00000 -0.00061 0.00782 D37 -2.02537 -0.00118 -0.05362 0.00000 -0.05362 -2.07899 D38 2.15721 -0.00149 -0.06164 0.00000 -0.06165 2.09556 Item Value Threshold Converged? Maximum Force 0.043325 0.000450 NO RMS Force 0.009409 0.000300 NO Maximum Displacement 1.204418 0.001800 NO RMS Displacement 0.221525 0.001200 NO Predicted change in Energy=-1.775511D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.764367 5.062773 -0.167378 2 17 0 4.401373 4.003423 1.211230 3 6 0 1.335524 5.977849 -1.339581 4 6 0 0.613693 5.256343 -2.288750 5 6 0 -0.371019 5.847961 -3.070195 6 6 0 -0.631575 7.205685 -2.885403 7 6 0 0.069474 7.964254 -1.948403 8 6 0 1.046839 7.330770 -1.187653 9 1 0 1.584748 7.926998 -0.460461 10 6 0 -0.233384 9.425893 -1.769085 11 1 0 0.406718 9.859734 -1.003960 12 1 0 -1.268847 9.590413 -1.458950 13 1 0 -0.068917 9.991293 -2.690310 14 1 0 0.808159 4.200803 -2.436978 15 6 0 -1.148158 5.063967 -4.087594 16 1 0 -1.026493 5.483942 -5.087230 17 1 0 -0.818696 4.026536 -4.108310 18 1 0 -2.216510 5.081014 -3.865802 19 8 0 -1.605787 7.752647 -3.665253 20 1 0 -1.711029 8.683225 -3.463775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.388005 0.000000 3 C 2.062284 4.450216 0.000000 4 C 3.027059 5.307182 1.393748 0.000000 5 C 4.344366 6.671480 2.433965 1.389362 0.000000 6 C 4.848934 7.236536 2.786867 2.388854 1.394795 7 C 4.342015 6.666094 2.432972 2.782947 2.435395 8 C 3.022362 5.298941 1.391696 2.388154 2.784423 9 H 3.111460 5.111004 2.152707 3.379051 3.867574 10 C 5.530714 7.730875 3.812474 4.286344 3.809650 11 H 5.410103 7.427026 4.005541 4.783800 4.579141 12 H 6.199556 8.396172 4.455067 4.797571 4.172308 13 H 6.219566 8.429715 4.461464 4.800725 4.171664 14 H 3.117824 5.124409 2.154132 1.083491 2.122393 15 C 5.538587 7.745940 3.815159 2.525266 1.501230 16 H 6.225187 8.445370 4.457347 3.251693 2.151880 17 H 5.426147 7.452997 4.014243 2.622015 2.143755 18 H 6.203855 8.410341 4.450062 3.244670 2.151054 19 O 6.210378 8.597833 4.148490 3.612809 2.346610 20 H 6.633482 9.006535 4.594861 4.304479 3.160579 6 7 8 9 10 6 C 0.000000 7 C 1.394585 0.000000 8 C 2.390622 1.391145 0.000000 9 H 3.363439 2.124009 1.083347 0.000000 10 C 2.516753 1.503419 2.523208 2.695327 0.000000 11 H 3.414947 2.144423 2.615179 2.327792 1.087826 12 H 2.850931 2.162189 3.246843 3.450642 1.093359 13 H 2.848553 2.162976 3.252887 3.459501 1.093336 14 H 3.362029 3.866255 3.378532 4.288851 5.369587 15 C 2.509797 3.804002 4.285565 5.368595 5.023814 16 H 2.822835 4.147930 4.787085 5.847571 5.213261 17 H 3.411379 4.578173 4.788363 5.856360 5.913343 18 H 2.826204 4.149122 4.783652 5.843418 5.216032 19 O 1.362506 2.408080 3.654163 4.525550 2.877272 20 H 1.919078 2.446112 3.823049 4.522601 2.367904 11 12 13 14 15 11 H 0.000000 12 H 1.757006 0.000000 13 H 1.757076 1.765442 0.000000 14 H 5.851342 5.858190 5.862015 0.000000 15 C 5.909808 5.235747 5.234091 2.701252 0.000000 16 H 6.154246 5.485093 5.194072 3.469328 1.091079 17 H 6.720479 6.178873 6.176668 2.338884 1.088686 18 H 6.156918 5.198622 5.486782 3.459036 1.091264 19 O 3.946197 2.891138 2.885137 4.466698 2.759855 20 H 3.452495 2.244513 2.237369 5.243351 3.715509 16 17 18 19 20 16 H 0.000000 17 H 1.767908 0.000000 18 H 1.752249 1.767659 0.000000 19 O 2.739457 3.834021 2.747877 0.000000 20 H 3.652342 4.785022 3.659653 0.957937 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450684 0.001216 0.008345 2 17 0 3.838223 -0.011073 -0.037227 3 6 0 -0.611530 0.005912 0.024660 4 6 0 -1.328366 1.201166 0.017750 5 6 0 -2.717417 1.226127 0.002283 6 6 0 -3.398221 0.008801 -0.006577 7 6 0 -2.719182 -1.209268 0.002443 8 6 0 -1.328301 -1.186988 0.017825 9 1 0 -0.808948 -2.137722 0.022207 10 6 0 -3.478721 -2.506663 -0.009114 11 1 0 -2.794632 -3.352363 0.004309 12 1 0 -4.100175 -2.604803 -0.903316 13 1 0 -4.132626 -2.602861 0.861826 14 1 0 -0.807305 2.151128 0.022160 15 6 0 -3.483453 2.517148 -0.009831 16 1 0 -4.146728 2.591185 0.853325 17 1 0 -2.804559 3.368109 0.004520 18 1 0 -4.112030 2.593804 -0.898578 19 8 0 -4.759221 0.069912 -0.025685 20 1 0 -5.132607 -0.812234 -0.032329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7768037 0.2468637 0.2173478 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.8539344390 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.8408699528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450684 0.001216 0.008345 2 Cl 2 1.9735 1.100 3.838223 -0.011073 -0.037227 3 C 3 1.9255 1.100 -0.611530 0.005912 0.024660 4 C 4 1.9255 1.100 -1.328366 1.201166 0.017750 5 C 5 1.9255 1.100 -2.717417 1.226127 0.002283 6 C 6 1.9255 1.100 -3.398221 0.008801 -0.006577 7 C 7 1.9255 1.100 -2.719182 -1.209268 0.002443 8 C 8 1.9255 1.100 -1.328301 -1.186988 0.017825 9 H 9 1.4430 1.100 -0.808948 -2.137722 0.022207 10 C 10 1.9255 1.100 -3.478721 -2.506663 -0.009114 11 H 11 1.4430 1.100 -2.794632 -3.352363 0.004309 12 H 12 1.4430 1.100 -4.100175 -2.604803 -0.903316 13 H 13 1.4430 1.100 -4.132626 -2.602861 0.861826 14 H 14 1.4430 1.100 -0.807305 2.151128 0.022160 15 C 15 1.9255 1.100 -3.483453 2.517148 -0.009831 16 H 16 1.4430 1.100 -4.146728 2.591185 0.853325 17 H 17 1.4430 1.100 -2.804559 3.368109 0.004520 18 H 18 1.4430 1.100 -4.112030 2.593804 -0.898578 19 O 19 1.7500 1.100 -4.759221 0.069912 -0.025685 20 H 20 1.4430 1.100 -5.132607 -0.812234 -0.032329 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21846 LenP2D= 43346. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.67D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000002 -0.000077 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999726 -0.015463 -0.000309 0.017554 Ang= -2.68 deg. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9388083. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1419 1110. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 991 470. Error on total polarization charges = 0.02535 SCF Done: E(RwB97XD) = -999.354125277 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21846 LenP2D= 43346. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.000155884 0.000001192 -0.000042475 2 17 0.000069163 -0.000005523 0.000131468 3 6 0.000002069 -0.000069764 -0.000008709 4 6 -0.000018289 0.000090381 0.000021530 5 6 -0.000026324 0.000053822 -0.000019652 6 6 0.000079025 -0.000114491 -0.000002019 7 6 -0.000046571 -0.000095105 -0.000083851 8 6 0.000018457 -0.000026117 0.000027016 9 1 0.000029012 0.000054198 0.000064584 10 6 -0.000012071 -0.000014049 -0.000035401 11 1 0.000082114 0.000054244 0.000088463 12 1 -0.000102031 0.000027523 -0.000004477 13 1 0.000033365 0.000031419 -0.000070596 14 1 -0.000005436 -0.000016013 0.000010684 15 6 -0.000000454 0.000024771 0.000071328 16 1 0.000033106 0.000018534 -0.000037919 17 1 0.000017097 -0.000010624 0.000000198 18 1 0.000005771 -0.000004556 -0.000029982 19 8 -0.000014325 0.000015159 -0.000048156 20 1 0.000012203 -0.000015001 -0.000032036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155884 RMS 0.000052483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226654 RMS 0.000044639 Search for a local minimum. Step number 32 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 31 30 32 ITU= 0 0 1 1 -1 -1 0 0 0 1 1 1 -1 1 1 0 -1 1 1 1 ITU= 1 1 1 1 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00097 0.00356 0.00503 0.01327 Eigenvalues --- 0.01544 0.01690 0.02057 0.02130 0.02225 Eigenvalues --- 0.02250 0.02400 0.03285 0.06646 0.06847 Eigenvalues --- 0.07004 0.07232 0.08867 0.10075 0.13973 Eigenvalues --- 0.15425 0.15784 0.16002 0.16005 0.16051 Eigenvalues --- 0.16111 0.16262 0.16461 0.17721 0.19588 Eigenvalues --- 0.23293 0.24006 0.24989 0.25727 0.26671 Eigenvalues --- 0.27781 0.30235 0.31575 0.36634 0.37211 Eigenvalues --- 0.37376 0.37734 0.38544 0.41947 0.43997 Eigenvalues --- 0.44431 0.46055 0.47877 0.49272 0.51247 Eigenvalues --- 0.53665 0.55143 0.56745 0.61601 RFO step: Lambda=-1.71200652D-04 EMin= 1.86567115D-06 Quartic linear search produced a step of -0.62850. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.13423471 RMS(Int)= 0.01648169 Iteration 2 RMS(Cart)= 0.05707199 RMS(Int)= 0.00288728 Iteration 3 RMS(Cart)= 0.00286820 RMS(Int)= 0.00070727 Iteration 4 RMS(Cart)= 0.00000517 RMS(Int)= 0.00070727 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51268 0.00012 -0.00088 -0.00949 -0.01037 4.50230 R2 3.89715 -0.00001 0.00009 0.00295 0.00304 3.90019 R3 2.63380 -0.00001 0.00000 -0.00287 -0.00281 2.63099 R4 2.62992 0.00001 0.00001 0.00204 0.00212 2.63204 R5 2.62551 0.00001 -0.00006 0.00360 0.00354 2.62905 R6 2.04750 0.00001 0.00006 0.00019 0.00025 2.04775 R7 2.63578 -0.00012 -0.00016 0.00338 0.00315 2.63893 R8 2.83691 -0.00004 -0.00011 0.00212 0.00201 2.83892 R9 2.63538 -0.00001 -0.00005 -0.00243 -0.00254 2.63284 R10 2.57476 0.00005 0.00007 -0.00061 -0.00055 2.57421 R11 2.62888 0.00005 0.00014 -0.00477 -0.00462 2.62426 R12 2.84105 0.00009 0.00027 0.00183 0.00209 2.84314 R13 2.04723 0.00009 0.00018 -0.00142 -0.00125 2.04598 R14 2.05569 0.00014 0.00031 -0.00032 -0.00002 2.05568 R15 2.06615 0.00010 0.00024 0.00006 0.00030 2.06645 R16 2.06611 0.00007 0.00017 -0.00171 -0.00153 2.06457 R17 2.06184 0.00004 0.00009 0.00024 0.00033 2.06217 R18 2.05732 0.00001 0.00005 0.00007 0.00011 2.05743 R19 2.06219 0.00000 0.00002 0.00029 0.00030 2.06249 R20 1.81024 -0.00002 -0.00002 0.00056 0.00055 1.81079 A1 2.11323 0.00011 -0.00027 0.10425 0.10321 2.21644 A2 2.10950 -0.00009 0.00039 -0.10270 -0.10279 2.00671 A3 2.06027 -0.00002 -0.00012 -0.00050 -0.00088 2.05939 A4 2.12901 0.00002 0.00022 -0.00510 -0.00473 2.12428 A5 2.09964 -0.00001 -0.00008 0.00241 0.00226 2.10189 A6 2.05454 -0.00002 -0.00015 0.00270 0.00247 2.05701 A7 2.06279 0.00001 -0.00011 0.00332 0.00321 2.06600 A8 2.12433 0.00003 0.00002 0.00214 0.00210 2.12643 A9 2.09606 -0.00005 0.00009 -0.00541 -0.00537 2.09069 A10 2.12303 0.00001 0.00000 0.00007 0.00003 2.12306 A11 2.03589 -0.00004 -0.00002 0.00413 0.00411 2.04000 A12 2.12426 0.00003 0.00001 -0.00419 -0.00419 2.12008 A13 2.06338 0.00001 0.00011 -0.00427 -0.00415 2.05922 A14 2.10330 0.00004 0.00004 0.00997 0.00996 2.11327 A15 2.11650 -0.00005 -0.00016 -0.00565 -0.00586 2.11063 A16 2.12789 -0.00003 -0.00012 0.00648 0.00651 2.13440 A17 2.10053 0.00002 0.00010 -0.00363 -0.00362 2.09692 A18 2.05476 0.00001 0.00002 -0.00287 -0.00296 2.05181 A19 1.93167 -0.00001 -0.00008 -0.00703 -0.00713 1.92454 A20 1.95078 0.00001 0.00004 0.00262 0.00266 1.95343 A21 1.95192 -0.00001 -0.00007 -0.00257 -0.00265 1.94926 A22 1.87313 0.00001 0.00015 0.00083 0.00097 1.87410 A23 1.87326 0.00000 -0.00006 0.00147 0.00140 1.87466 A24 1.87932 0.00000 0.00003 0.00506 0.00509 1.88441 A25 1.94139 -0.00002 -0.00012 -0.00534 -0.00547 1.93592 A26 1.93252 0.00000 -0.00005 0.00078 0.00073 1.93325 A27 1.94003 0.00003 0.00018 -0.00011 0.00007 1.94010 A28 1.89190 0.00001 -0.00002 0.00063 0.00061 1.89251 A29 1.86436 0.00000 0.00001 0.00120 0.00121 1.86557 A30 1.89128 0.00000 -0.00001 0.00307 0.00306 1.89433 A31 1.92639 0.00001 0.00000 -0.00455 -0.00455 1.92184 A32 3.14437 0.00023 -0.00060 0.25936 0.25876 3.40313 A33 3.12529 0.00007 0.00076 -0.01313 -0.01237 3.11292 D1 3.11934 0.00001 0.00026 0.05849 0.06195 -3.10190 D2 -0.01984 0.00001 0.00025 0.05739 0.06014 0.04030 D3 -0.00182 0.00000 -0.00003 0.00104 0.00093 -0.00090 D4 -3.14100 0.00000 -0.00004 -0.00007 -0.00088 3.14131 D5 -3.11947 -0.00001 -0.00020 -0.05769 -0.05433 3.10938 D6 0.01972 -0.00001 -0.00026 -0.06724 -0.06458 -0.04486 D7 0.00173 0.00000 0.00007 0.00217 0.00182 0.00355 D8 3.14092 0.00000 0.00002 -0.00738 -0.00843 3.13249 D9 -0.00013 0.00000 -0.00003 -0.00133 -0.00093 -0.00107 D10 -3.13788 0.00000 -0.00012 -0.01659 -0.01671 3.12859 D11 3.13910 0.00000 -0.00002 -0.00025 0.00083 3.13993 D12 0.00135 0.00000 -0.00011 -0.01551 -0.01495 -0.01359 D13 0.00228 -0.00001 0.00004 -0.00153 -0.00177 0.00052 D14 -3.13832 0.00000 -0.00014 -0.01284 -0.01326 3.13161 D15 3.14010 0.00000 0.00014 0.01349 0.01369 -3.12940 D16 -0.00050 0.00000 -0.00004 0.00218 0.00220 0.00169 D17 -2.11392 0.00000 0.00014 0.06528 0.06560 -2.04832 D18 -0.00905 -0.00001 0.00001 0.06302 0.06321 0.05416 D19 2.09412 0.00000 0.00009 0.06735 0.06761 2.16173 D20 1.03159 0.00000 0.00005 0.04971 0.04958 1.08117 D21 3.13646 -0.00001 -0.00009 0.04746 0.04719 -3.09953 D22 -1.04355 0.00000 -0.00001 0.05178 0.05159 -0.99196 D23 -0.00237 0.00001 0.00000 0.00455 0.00434 0.00197 D24 -3.14030 0.00000 -0.00008 -0.01137 -0.01133 3.13155 D25 3.13818 0.00000 0.00019 0.01645 0.01637 -3.12864 D26 0.00025 0.00000 0.00010 0.00052 0.00070 0.00094 D27 3.13947 0.00000 0.00016 0.03214 0.03229 -3.11143 D28 -0.00113 0.00000 -0.00002 0.02081 0.02081 0.01968 D29 0.00030 0.00000 -0.00006 -0.00488 -0.00438 -0.00407 D30 -3.13894 -0.00001 0.00000 0.00443 0.00563 -3.13332 D31 3.13821 0.00000 0.00003 0.01120 0.01130 -3.13367 D32 -0.00104 0.00000 0.00008 0.02051 0.02130 0.02026 D33 -3.13754 0.00000 0.00008 -0.03123 -0.03134 3.11430 D34 1.05884 -0.00001 -0.00008 -0.02927 -0.02953 1.02931 D35 -1.04980 -0.00001 -0.00010 -0.03582 -0.03609 -1.08590 D36 0.00782 0.00000 0.00000 -0.04765 -0.04748 -0.03965 D37 -2.07899 -0.00001 -0.00016 -0.04569 -0.04566 -2.12465 D38 2.09556 -0.00001 -0.00018 -0.05224 -0.05223 2.04333 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 1.382500 0.001800 NO RMS Displacement 0.186047 0.001200 NO Predicted change in Energy=-7.893239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.784523 5.061437 -0.197764 2 17 0 4.524905 4.735011 1.396257 3 6 0 1.278390 5.842587 -1.372929 4 6 0 0.534786 5.169543 -2.338566 5 6 0 -0.428842 5.818961 -3.103558 6 6 0 -0.643853 7.181072 -2.883268 7 6 0 0.079123 7.889742 -1.926080 8 6 0 1.032866 7.201078 -1.188108 9 1 0 1.585144 7.756660 -0.440757 10 6 0 -0.153903 9.360039 -1.708081 11 1 0 0.481606 9.727328 -0.905227 12 1 0 -1.189431 9.572178 -1.427979 13 1 0 0.079497 9.942699 -2.602307 14 1 0 0.693658 4.112305 -2.515326 15 6 0 -1.221259 5.099200 -4.157554 16 1 0 -1.025596 5.518028 -5.146053 17 1 0 -0.967364 4.040628 -4.175775 18 1 0 -2.293610 5.195802 -3.978841 19 8 0 -1.585662 7.789065 -3.657201 20 1 0 -1.634495 8.722161 -3.444724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.382517 0.000000 3 C 2.063890 4.408512 0.000000 4 C 3.107416 5.482588 1.392261 0.000000 5 C 4.398090 6.779594 2.431106 1.391235 0.000000 6 C 4.843403 7.142382 2.787057 2.394189 1.396461 7 C 4.278501 6.383983 2.436198 2.788773 2.435696 8 C 2.937200 4.995474 1.392817 2.387210 2.777731 9 H 2.960031 4.598607 2.150981 3.376108 3.860224 10 C 5.421566 7.274547 3.812644 4.293257 3.816043 11 H 5.251139 6.824099 3.993096 4.778147 4.575686 12 H 6.136164 8.001758 4.472473 4.815110 4.180036 13 H 6.076653 7.929073 4.445181 4.802069 4.185078 14 H 3.262462 5.510599 2.154265 1.083622 2.125723 15 C 5.632730 7.999741 3.815103 2.529300 1.502294 16 H 6.261872 8.615277 4.432850 3.230823 2.149061 17 H 5.562668 7.854599 4.018260 2.627973 2.145256 18 H 6.332616 8.694605 4.468589 3.269712 2.152163 19 O 6.205335 8.497278 4.148430 3.618977 2.350758 20 H 6.593282 8.790374 4.590117 4.307024 3.162050 6 7 8 9 10 6 C 0.000000 7 C 1.393240 0.000000 8 C 2.384399 1.388700 0.000000 9 H 3.356425 2.119432 1.082689 0.000000 10 C 2.523690 1.504526 2.517917 2.683508 0.000000 11 H 3.415073 2.140293 2.601124 2.305874 1.087818 12 H 2.851825 2.165161 3.258567 3.459620 1.093516 13 H 2.868581 2.161462 3.228833 3.423162 1.092524 14 H 3.367737 3.872195 3.378918 4.287179 5.376682 15 C 2.508266 3.802315 4.279788 5.362143 5.029306 16 H 2.834015 4.148935 4.768150 5.828143 5.228819 17 H 3.411396 4.579513 4.787016 5.854447 5.920082 18 H 2.804153 4.135336 4.782758 5.841298 5.203419 19 O 1.362216 2.403836 3.646758 4.516699 2.883915 20 H 1.916131 2.436326 3.810620 4.508002 2.369593 11 12 13 14 15 11 H 0.000000 12 H 1.757756 0.000000 13 H 1.757315 1.768194 0.000000 14 H 5.845157 5.876951 5.863297 0.000000 15 C 5.907364 5.240146 5.250738 2.708834 0.000000 16 H 6.162343 5.503367 5.222030 3.442763 1.091252 17 H 6.718226 6.180432 6.197271 2.349728 1.088746 18 H 6.138701 5.184474 5.482656 3.498515 1.091424 19 O 3.950168 2.882000 2.919537 4.474119 2.760167 20 H 3.455038 2.233354 2.266528 5.247365 3.715473 16 17 18 19 20 16 H 0.000000 17 H 1.768486 0.000000 18 H 1.753304 1.769785 0.000000 19 O 2.772718 3.834318 2.707334 0.000000 20 H 3.678552 4.785003 3.626971 0.958227 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.454234 0.163633 0.001305 2 17 0 3.756165 -0.450673 0.012727 3 6 0 -0.609280 0.161933 -0.038061 4 6 0 -1.448271 1.272964 -0.028430 5 6 0 -2.833340 1.143307 -0.010833 6 6 0 -3.379519 -0.141896 -0.004138 7 6 0 -2.573857 -1.278526 -0.014000 8 6 0 -1.196633 -1.100946 -0.028451 9 1 0 -0.577209 -1.988801 -0.043990 10 6 0 -3.175626 -2.657315 0.006312 11 1 0 -2.392218 -3.411012 -0.033174 12 1 0 -3.835782 -2.827304 -0.848718 13 1 0 -3.752336 -2.832687 0.917498 14 1 0 -1.033454 2.274023 -0.035103 15 6 0 -3.740996 2.340103 0.016181 16 1 0 -4.337127 2.356480 0.930069 17 1 0 -3.165102 3.262608 -0.035762 18 1 0 -4.442522 2.321463 -0.819714 19 8 0 -4.738329 -0.233565 0.025265 20 1 0 -5.005992 -1.153184 0.054500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7025738 0.2504747 0.2189558 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 758.4531951042 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 758.4401235728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.454234 0.163633 0.001305 2 Cl 2 1.9735 1.100 3.756165 -0.450673 0.012727 3 C 3 1.9255 1.100 -0.609280 0.161933 -0.038061 4 C 4 1.9255 1.100 -1.448271 1.272964 -0.028430 5 C 5 1.9255 1.100 -2.833340 1.143307 -0.010833 6 C 6 1.9255 1.100 -3.379519 -0.141896 -0.004138 7 C 7 1.9255 1.100 -2.573857 -1.278526 -0.014000 8 C 8 1.9255 1.100 -1.196633 -1.100946 -0.028451 9 H 9 1.4430 1.100 -0.577209 -1.988801 -0.043990 10 C 10 1.9255 1.100 -3.175626 -2.657315 0.006312 11 H 11 1.4430 1.100 -2.392218 -3.411012 -0.033174 12 H 12 1.4430 1.100 -3.835782 -2.827304 -0.848718 13 H 13 1.4430 1.100 -3.752336 -2.832687 0.917498 14 H 14 1.4430 1.100 -1.033454 2.274023 -0.035103 15 C 15 1.9255 1.100 -3.740996 2.340103 0.016181 16 H 16 1.4430 1.100 -4.337127 2.356480 0.930069 17 H 17 1.4430 1.100 -3.165102 3.262608 -0.035762 18 H 18 1.4430 1.100 -4.442522 2.321463 -0.819714 19 O 19 1.7500 1.100 -4.738329 -0.233565 0.025265 20 H 20 1.4430 1.100 -5.005992 -1.153184 0.054500 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21871 LenP2D= 43414. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.10D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.51D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.000935 -0.000228 -0.015446 Ang= 1.77 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9145548. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1705 38. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 933 755. Error on total polarization charges = 0.02581 SCF Done: E(RwB97XD) = -999.350535621 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21871 LenP2D= 43414. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.000190978 0.002913392 0.001676809 2 17 0.000516266 -0.003242804 -0.000808284 3 6 0.000202785 0.000274491 -0.000895220 4 6 -0.000183987 -0.000231399 0.000272518 5 6 -0.000210215 0.000442929 0.000185060 6 6 0.000832206 -0.000483920 -0.000892108 7 6 -0.000001207 0.000574320 -0.000021034 8 6 -0.000893760 -0.000472070 0.000990668 9 1 0.000446589 0.000930731 -0.000179971 10 6 -0.000487938 -0.001421257 0.000176638 11 1 -0.000077328 0.000467947 0.000019179 12 1 0.000118488 0.000112358 -0.000259588 13 1 -0.000271347 0.000451462 -0.000428864 14 1 0.000279820 0.000208360 -0.000044658 15 6 0.000072020 0.000241020 0.000947586 16 1 -0.000184572 -0.000135377 -0.000206562 17 1 -0.000012505 0.000055182 -0.000074944 18 1 0.000300054 -0.000301909 -0.000148468 19 8 -0.000310521 -0.000112338 -0.000198488 20 1 -0.000325827 -0.000271116 -0.000110268 ------------------------------------------------------------------- Cartesian Forces: Max 0.003242804 RMS 0.000753682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015250611 RMS 0.002034448 Search for a local minimum. Step number 33 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 31 30 33 32 DE= 3.59D-03 DEPred=-7.89D-05 R=-4.55D+01 Trust test=-4.55D+01 RLast= 3.71D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 1 1 -1 -1 0 0 0 1 1 1 -1 1 1 0 -1 1 1 ITU= 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99280. Iteration 1 RMS(Cart)= 0.13147405 RMS(Int)= 0.01609596 Iteration 2 RMS(Cart)= 0.05782765 RMS(Int)= 0.00289626 Iteration 3 RMS(Cart)= 0.00300417 RMS(Int)= 0.00000524 Iteration 4 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000503 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50230 0.00028 0.01030 0.00000 0.01030 4.51260 R2 3.90019 0.00113 -0.00301 0.00000 -0.00301 3.89717 R3 2.63099 -0.00049 0.00279 0.00000 0.00279 2.63378 R4 2.63204 0.00153 -0.00210 0.00000 -0.00210 2.62994 R5 2.62905 -0.00152 -0.00352 0.00000 -0.00352 2.62554 R6 2.04775 -0.00016 -0.00025 0.00000 -0.00025 2.04750 R7 2.63893 -0.00168 -0.00313 0.00000 -0.00313 2.63580 R8 2.83892 -0.00038 -0.00200 0.00000 -0.00200 2.83693 R9 2.63284 0.00079 0.00252 0.00000 0.00252 2.63537 R10 2.57421 0.00044 0.00054 0.00000 0.00054 2.57476 R11 2.62426 0.00227 0.00459 0.00000 0.00459 2.62885 R12 2.84314 -0.00034 -0.00208 0.00000 -0.00208 2.84106 R13 2.04598 0.00058 0.00124 0.00000 0.00124 2.04722 R14 2.05568 0.00014 0.00002 0.00000 0.00002 2.05569 R15 2.06645 -0.00018 -0.00030 0.00000 -0.00030 2.06615 R16 2.06457 0.00054 0.00152 0.00000 0.00152 2.06609 R17 2.06217 0.00012 -0.00033 0.00000 -0.00033 2.06184 R18 2.05743 -0.00007 -0.00011 0.00000 -0.00011 2.05732 R19 2.06249 -0.00035 -0.00030 0.00000 -0.00030 2.06219 R20 1.81079 -0.00026 -0.00054 0.00000 -0.00054 1.81024 A1 2.21644 -0.00720 -0.10247 0.00000 -0.10246 2.11397 A2 2.00671 0.00754 0.10205 0.00000 0.10206 2.10877 A3 2.05939 -0.00033 0.00087 0.00000 0.00087 2.06027 A4 2.12428 0.00151 0.00469 0.00000 0.00469 2.12897 A5 2.10189 -0.00091 -0.00224 0.00000 -0.00224 2.09965 A6 2.05701 -0.00060 -0.00245 0.00000 -0.00245 2.05456 A7 2.06600 -0.00001 -0.00319 0.00000 -0.00319 2.06281 A8 2.12643 -0.00061 -0.00209 0.00000 -0.00209 2.12435 A9 2.09069 0.00062 0.00533 0.00000 0.00533 2.09602 A10 2.12306 0.00002 -0.00003 0.00000 -0.00003 2.12303 A11 2.04000 -0.00099 -0.00408 0.00000 -0.00408 2.03592 A12 2.12008 0.00097 0.00416 0.00000 0.00416 2.12423 A13 2.05922 0.00046 0.00412 0.00000 0.00412 2.06335 A14 2.11327 -0.00184 -0.00989 0.00000 -0.00989 2.10338 A15 2.11063 0.00139 0.00582 0.00000 0.00582 2.11646 A16 2.13440 -0.00164 -0.00646 0.00000 -0.00646 2.12793 A17 2.09692 0.00142 0.00359 0.00000 0.00359 2.10051 A18 2.05181 0.00023 0.00294 0.00000 0.00294 2.05474 A19 1.92454 0.00068 0.00707 0.00000 0.00707 1.93161 A20 1.95343 -0.00003 -0.00264 0.00000 -0.00264 1.95080 A21 1.94926 0.00014 0.00263 0.00000 0.00263 1.95190 A22 1.87410 -0.00020 -0.00097 0.00000 -0.00097 1.87314 A23 1.87466 -0.00025 -0.00139 0.00000 -0.00139 1.87328 A24 1.88441 -0.00038 -0.00506 0.00000 -0.00506 1.87935 A25 1.93592 0.00036 0.00543 0.00000 0.00543 1.94135 A26 1.93325 -0.00007 -0.00072 0.00000 -0.00072 1.93252 A27 1.94010 0.00028 -0.00007 0.00000 -0.00007 1.94003 A28 1.89251 -0.00019 -0.00060 0.00000 -0.00060 1.89191 A29 1.86557 -0.00022 -0.00120 0.00000 -0.00120 1.86437 A30 1.89433 -0.00019 -0.00303 0.00000 -0.00303 1.89130 A31 1.92184 0.00049 0.00452 0.00000 0.00452 1.92636 A32 3.40313 -0.01525 -0.25689 0.00000 -0.25689 3.14624 A33 3.11292 0.00029 0.01228 0.00000 0.01228 3.12520 D1 -3.10190 -0.00033 -0.06150 0.00000 -0.06152 3.11976 D2 0.04030 -0.00035 -0.05971 0.00000 -0.05973 -0.01942 D3 -0.00090 0.00011 -0.00092 0.00000 -0.00092 -0.00181 D4 3.14131 0.00009 0.00087 0.00000 0.00088 -3.14100 D5 3.10938 -0.00010 0.05394 0.00000 0.05391 -3.11989 D6 -0.04486 0.00026 0.06412 0.00000 0.06410 0.01923 D7 0.00355 -0.00016 -0.00181 0.00000 -0.00180 0.00175 D8 3.13249 0.00019 0.00837 0.00000 0.00838 3.14087 D9 -0.00107 0.00005 0.00093 0.00000 0.00092 -0.00014 D10 3.12859 0.00013 0.01659 0.00000 0.01659 -3.13800 D11 3.13993 0.00007 -0.00082 0.00000 -0.00083 3.13910 D12 -0.01359 0.00015 0.01484 0.00000 0.01484 0.00124 D13 0.00052 -0.00017 0.00175 0.00000 0.00176 0.00227 D14 3.13161 0.00014 0.01317 0.00000 0.01317 -3.13841 D15 -3.12940 -0.00024 -0.01360 0.00000 -0.01360 3.14019 D16 0.00169 0.00007 -0.00218 0.00000 -0.00218 -0.00049 D17 -2.04832 -0.00004 -0.06513 0.00000 -0.06513 -2.11345 D18 0.05416 -0.00009 -0.06275 0.00000 -0.06275 -0.00859 D19 2.16173 -0.00019 -0.06712 0.00000 -0.06712 2.09461 D20 1.08117 0.00003 -0.04923 0.00000 -0.04923 1.03195 D21 -3.09953 -0.00001 -0.04685 0.00000 -0.04685 3.13680 D22 -0.99196 -0.00011 -0.05122 0.00000 -0.05122 -1.04318 D23 0.00197 0.00012 -0.00431 0.00000 -0.00431 -0.00234 D24 3.13155 0.00018 0.01125 0.00000 0.01125 -3.14039 D25 -3.12864 -0.00018 -0.01625 0.00000 -0.01625 3.13830 D26 0.00094 -0.00012 -0.00069 0.00000 -0.00069 0.00025 D27 -3.11143 -0.00028 -0.03205 0.00000 -0.03205 3.13970 D28 0.01968 0.00001 -0.02066 0.00000 -0.02066 -0.00098 D29 -0.00407 0.00005 0.00435 0.00000 0.00434 0.00027 D30 -3.13332 -0.00030 -0.00558 0.00000 -0.00559 -3.13891 D31 -3.13367 0.00001 -0.01122 0.00000 -0.01122 3.13829 D32 0.02026 -0.00035 -0.02115 0.00000 -0.02115 -0.00089 D33 3.11430 -0.00001 0.03112 0.00000 0.03112 -3.13776 D34 1.02931 -0.00020 0.02932 0.00000 0.02932 1.05863 D35 -1.08590 0.00022 0.03583 0.00000 0.03583 -1.05006 D36 -0.03965 0.00005 0.04714 0.00000 0.04713 0.00748 D37 -2.12465 -0.00014 0.04533 0.00000 0.04533 -2.07932 D38 2.04333 0.00028 0.05185 0.00000 0.05185 2.09518 Item Value Threshold Converged? Maximum Force 0.015251 0.000450 NO RMS Force 0.002034 0.000300 NO Maximum Displacement 1.373504 0.001800 NO RMS Displacement 0.184717 0.001200 NO Predicted change in Energy=-7.815134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.764367 5.062621 -0.167513 2 17 0 4.402669 4.008184 1.213251 3 6 0 1.335014 5.976816 -1.339802 4 6 0 0.612808 5.255624 -2.288909 5 6 0 -0.371710 5.847712 -3.070266 6 6 0 -0.631670 7.205558 -2.885433 7 6 0 0.069761 7.963803 -1.948471 8 6 0 1.046906 7.329866 -1.187849 9 1 0 1.585100 7.925832 -0.460661 10 6 0 -0.232308 9.425609 -1.769106 11 1 0 0.407923 9.858986 -1.003825 12 1 0 -1.267729 9.590710 -1.459137 13 1 0 -0.067315 9.990964 -2.690257 14 1 0 0.806802 4.200001 -2.437168 15 6 0 -1.149199 5.064143 -4.087736 16 1 0 -1.026998 5.483938 -5.087384 17 1 0 -0.820467 4.026477 -4.108270 18 1 0 -2.217588 5.081994 -3.866181 19 8 0 -1.605618 7.753012 -3.665264 20 1 0 -1.710266 8.683675 -3.463861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.387966 0.000000 3 C 2.062296 4.450180 0.000000 4 C 3.027668 5.308886 1.393737 0.000000 5 C 4.344804 6.672861 2.433944 1.389375 0.000000 6 C 4.848952 7.236503 2.786867 2.388893 1.394808 7 C 4.341609 6.664646 2.432995 2.782990 2.435398 8 C 3.021780 5.297169 1.391704 2.388148 2.784375 9 H 3.110399 5.107704 2.152695 3.379031 3.867522 10 C 5.529993 7.728257 3.812476 4.286395 3.809698 11 H 5.409007 7.423295 4.005449 4.783759 4.579118 12 H 6.199168 8.394026 4.455193 4.797698 4.172364 13 H 6.218619 8.426850 4.461350 4.800739 4.171763 14 H 3.118895 5.127632 2.154134 1.083492 2.122417 15 C 5.539328 7.748468 3.815158 2.525296 1.501238 16 H 6.225519 8.447315 4.457174 3.251547 2.151859 17 H 5.427172 7.456545 4.014267 2.622052 2.143766 18 H 6.204869 8.413174 4.450200 3.244854 2.151062 19 O 6.210413 8.597857 4.148489 3.612854 2.346640 20 H 6.633271 9.005752 4.594828 4.304500 3.160591 6 7 8 9 10 6 C 0.000000 7 C 1.394575 0.000000 8 C 2.390578 1.391128 0.000000 9 H 3.363389 2.123976 1.083343 0.000000 10 C 2.516804 1.503427 2.523170 2.695242 0.000000 11 H 3.414950 2.144394 2.615074 2.327630 1.087826 12 H 2.850938 2.162210 3.246929 3.450711 1.093360 13 H 2.848698 2.162965 3.252717 3.459241 1.093330 14 H 3.362070 3.866299 3.378535 4.288839 5.369640 15 C 2.509786 3.803991 4.285525 5.368551 5.023855 16 H 2.822914 4.147938 4.786951 5.847433 5.213374 17 H 3.411382 4.578185 4.788352 5.856345 5.913395 18 H 2.826044 4.149024 4.783650 5.843408 5.215942 19 O 1.362504 2.408050 3.654110 4.525487 2.877321 20 H 1.919057 2.446041 3.822961 4.522497 2.367915 11 12 13 14 15 11 H 0.000000 12 H 1.757011 0.000000 13 H 1.757078 1.765462 0.000000 14 H 5.851298 5.858325 5.862030 0.000000 15 C 5.909793 5.235780 5.234214 2.701307 0.000000 16 H 6.154307 5.485226 5.194275 3.469144 1.091080 17 H 6.720467 6.178887 6.176821 2.338952 1.088686 18 H 6.156788 5.198521 5.486754 3.459325 1.091265 19 O 3.946229 2.891072 2.885385 4.466752 2.759858 20 H 3.452514 2.244431 2.237579 5.243383 3.715512 16 17 18 19 20 16 H 0.000000 17 H 1.767912 0.000000 18 H 1.752256 1.767674 0.000000 19 O 2.739694 3.834029 2.747583 0.000000 20 H 3.652533 4.785029 3.659418 0.957939 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450694 0.002406 0.008297 2 17 0 3.838174 -0.014260 -0.036878 3 6 0 -0.611535 0.007039 0.024208 4 6 0 -1.329292 1.201727 0.017375 5 6 0 -2.718379 1.225564 0.002147 6 6 0 -3.398233 0.007692 -0.006560 7 6 0 -2.718240 -1.209835 0.002364 8 6 0 -1.327392 -1.186420 0.017532 9 1 0 -0.807285 -2.136736 0.021810 10 6 0 -3.476673 -2.507889 -0.008918 11 1 0 -2.791809 -3.352965 0.004158 12 1 0 -4.098440 -2.606543 -0.902847 13 1 0 -4.130069 -2.604687 0.862331 14 1 0 -0.808982 2.152103 0.021666 15 6 0 -3.485487 2.515959 -0.009730 16 1 0 -4.148314 2.589549 0.853810 17 1 0 -2.807290 3.367484 0.004112 18 1 0 -4.114651 2.591950 -0.898121 19 8 0 -4.759285 0.067691 -0.025321 20 1 0 -5.131927 -0.814774 -0.031676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7767852 0.2468644 0.2173477 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.8549380339 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.8418735557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450694 0.002406 0.008297 2 Cl 2 1.9735 1.100 3.838174 -0.014260 -0.036878 3 C 3 1.9255 1.100 -0.611535 0.007039 0.024208 4 C 4 1.9255 1.100 -1.329292 1.201727 0.017375 5 C 5 1.9255 1.100 -2.718379 1.225564 0.002147 6 C 6 1.9255 1.100 -3.398233 0.007692 -0.006560 7 C 7 1.9255 1.100 -2.718240 -1.209835 0.002364 8 C 8 1.9255 1.100 -1.327392 -1.186420 0.017532 9 H 9 1.4430 1.100 -0.807285 -2.136736 0.021810 10 C 10 1.9255 1.100 -3.476673 -2.507889 -0.008918 11 H 11 1.4430 1.100 -2.791809 -3.352965 0.004158 12 H 12 1.4430 1.100 -4.098440 -2.606543 -0.902847 13 H 13 1.4430 1.100 -4.130069 -2.604687 0.862331 14 H 14 1.4430 1.100 -0.808982 2.152103 0.021666 15 C 15 1.9255 1.100 -3.485487 2.515959 -0.009730 16 H 16 1.4430 1.100 -4.148314 2.589549 0.853810 17 H 17 1.4430 1.100 -2.807290 3.367484 0.004112 18 H 18 1.4430 1.100 -4.114651 2.591950 -0.898121 19 O 19 1.7500 1.100 -4.759285 0.067691 -0.025321 20 H 20 1.4430 1.100 -5.131927 -0.814774 -0.031676 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21847 LenP2D= 43347. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.67D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -0.000002 -0.000113 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.000912 0.000226 0.015330 Ang= -1.76 deg. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9366867. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1366 1120. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1766 1662. Error on total polarization charges = 0.02535 SCF Done: E(RwB97XD) = -999.354125520 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21847 LenP2D= 43347. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.000144988 -0.000006923 -0.000032120 2 17 0.000054268 0.000006057 0.000120952 3 6 0.000010302 -0.000071052 -0.000011396 4 6 -0.000018554 0.000087532 0.000025497 5 6 -0.000027267 0.000056029 -0.000017597 6 6 0.000084388 -0.000117524 -0.000008814 7 6 -0.000046152 -0.000090093 -0.000083233 8 6 0.000011876 -0.000028214 0.000032809 9 1 0.000033194 0.000058971 0.000063517 10 6 -0.000014143 -0.000024180 -0.000033028 11 1 0.000080868 0.000057136 0.000087784 12 1 -0.000100670 0.000028264 -0.000006152 13 1 0.000030717 0.000034711 -0.000073693 14 1 -0.000002938 -0.000014377 0.000010480 15 6 0.000000577 0.000025874 0.000078008 16 1 0.000031570 0.000017532 -0.000038891 17 1 0.000016825 -0.000009956 -0.000000239 18 1 0.000007820 -0.000005714 -0.000031043 19 8 -0.000016869 0.000013795 -0.000049608 20 1 0.000009177 -0.000017867 -0.000033233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144988 RMS 0.000051700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225281 RMS 0.000044267 Search for a local minimum. Step number 34 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 31 30 33 32 34 ITU= 0 -1 0 0 1 1 -1 -1 0 0 0 1 1 1 -1 1 1 0 -1 1 ITU= 1 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00183 0.00289 0.00406 0.01239 Eigenvalues --- 0.01549 0.01713 0.01992 0.02151 0.02210 Eigenvalues --- 0.02248 0.02287 0.03259 0.05902 0.06424 Eigenvalues --- 0.06953 0.07039 0.07252 0.10132 0.12793 Eigenvalues --- 0.14895 0.15632 0.15998 0.16006 0.16048 Eigenvalues --- 0.16056 0.16231 0.16371 0.16847 0.18968 Eigenvalues --- 0.22688 0.23700 0.24555 0.25027 0.25946 Eigenvalues --- 0.26723 0.29056 0.31620 0.33085 0.37206 Eigenvalues --- 0.37330 0.37575 0.37926 0.41981 0.43669 Eigenvalues --- 0.44178 0.46043 0.47823 0.50057 0.51236 Eigenvalues --- 0.53666 0.54141 0.56414 0.57182 RFO step: Lambda=-3.77206507D-05 EMin= 9.87348290D-05 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07275197 RMS(Int)= 0.00418681 Iteration 2 RMS(Cart)= 0.00528274 RMS(Int)= 0.00012697 Iteration 3 RMS(Cart)= 0.00002190 RMS(Int)= 0.00012661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51260 0.00010 0.00000 -0.01476 -0.01476 4.49784 R2 3.89717 -0.00001 0.00000 0.00467 0.00467 3.90184 R3 2.63378 -0.00001 0.00000 -0.00248 -0.00247 2.63131 R4 2.62994 0.00002 0.00000 0.00152 0.00153 2.63147 R5 2.62554 0.00001 0.00000 -0.00072 -0.00072 2.62482 R6 2.04750 0.00001 0.00000 0.00149 0.00149 2.04899 R7 2.63580 -0.00013 0.00000 -0.00186 -0.00187 2.63394 R8 2.83693 -0.00004 0.00000 -0.00068 -0.00068 2.83625 R9 2.63537 0.00000 0.00000 -0.00128 -0.00130 2.63407 R10 2.57476 0.00005 0.00000 0.00132 0.00132 2.57608 R11 2.62885 0.00006 0.00000 0.00198 0.00197 2.63082 R12 2.84106 0.00009 0.00000 0.00691 0.00691 2.84797 R13 2.04722 0.00009 0.00000 0.00642 0.00642 2.05364 R14 2.05569 0.00014 0.00000 0.00963 0.00963 2.06532 R15 2.06615 0.00010 0.00000 0.00825 0.00825 2.07440 R16 2.06609 0.00007 0.00000 0.00563 0.00563 2.07173 R17 2.06184 0.00004 0.00000 0.00257 0.00257 2.06441 R18 2.05732 0.00001 0.00000 0.00175 0.00175 2.05907 R19 2.06219 0.00000 0.00000 0.00074 0.00074 2.06293 R20 1.81024 -0.00002 0.00000 -0.00008 -0.00008 1.81016 A1 2.11397 0.00011 0.00000 0.04367 0.04355 2.15752 A2 2.10877 -0.00008 0.00000 -0.04047 -0.04059 2.06818 A3 2.06027 -0.00002 0.00000 -0.00275 -0.00280 2.05747 A4 2.12897 0.00002 0.00000 0.00340 0.00343 2.13241 A5 2.09965 -0.00001 0.00000 -0.00137 -0.00139 2.09826 A6 2.05456 -0.00002 0.00000 -0.00202 -0.00205 2.05251 A7 2.06281 0.00001 0.00000 -0.00086 -0.00086 2.06195 A8 2.12435 0.00004 0.00000 -0.00229 -0.00231 2.12203 A9 2.09602 -0.00005 0.00000 0.00312 0.00310 2.09912 A10 2.12303 0.00001 0.00000 -0.00009 -0.00009 2.12294 A11 2.03592 -0.00004 0.00000 0.00349 0.00349 2.03941 A12 2.12423 0.00004 0.00000 -0.00340 -0.00340 2.12083 A13 2.06335 0.00001 0.00000 0.00031 0.00031 2.06365 A14 2.10338 0.00004 0.00000 0.00511 0.00511 2.10848 A15 2.11646 -0.00004 0.00000 -0.00541 -0.00541 2.11104 A16 2.12793 -0.00003 0.00000 -0.00001 0.00001 2.12795 A17 2.10051 0.00002 0.00000 0.00065 0.00064 2.10114 A18 2.05474 0.00001 0.00000 -0.00063 -0.00065 2.05409 A19 1.93161 -0.00001 0.00000 -0.00286 -0.00286 1.92875 A20 1.95080 0.00001 0.00000 0.00151 0.00151 1.95230 A21 1.95190 -0.00001 0.00000 -0.00022 -0.00022 1.95168 A22 1.87314 0.00000 0.00000 -0.00473 -0.00473 1.86840 A23 1.87328 0.00000 0.00000 0.00611 0.00611 1.87939 A24 1.87935 0.00000 0.00000 0.00027 0.00027 1.87963 A25 1.94135 -0.00002 0.00000 -0.00264 -0.00263 1.93872 A26 1.93252 0.00000 0.00000 -0.00004 -0.00004 1.93248 A27 1.94003 0.00003 0.00000 0.00125 0.00125 1.94128 A28 1.89191 0.00001 0.00000 0.00169 0.00169 1.89360 A29 1.86437 -0.00001 0.00000 -0.00010 -0.00010 1.86427 A30 1.89130 0.00000 0.00000 -0.00010 -0.00010 1.89120 A31 1.92636 0.00002 0.00000 0.00113 0.00113 1.92748 A32 3.14624 0.00023 0.00000 0.11204 0.11204 3.25828 A33 3.12520 0.00007 0.00000 0.00481 0.00481 3.13001 D1 3.11976 0.00001 0.00000 0.02859 0.02918 -3.13424 D2 -0.01942 0.00000 0.00000 0.02164 0.02211 0.00268 D3 -0.00181 0.00000 0.00000 0.00335 0.00331 0.00150 D4 -3.14100 0.00000 0.00000 -0.00360 -0.00376 3.13842 D5 -3.11989 -0.00001 0.00000 -0.02903 -0.02841 3.13488 D6 0.01923 0.00000 0.00000 -0.02387 -0.02337 -0.00414 D7 0.00175 0.00000 0.00000 -0.00286 -0.00291 -0.00116 D8 3.14087 0.00000 0.00000 0.00230 0.00213 -3.14019 D9 -0.00014 0.00000 0.00000 -0.00144 -0.00136 -0.00150 D10 -3.13800 0.00000 0.00000 0.00875 0.00875 -3.12925 D11 3.13910 0.00000 0.00000 0.00534 0.00554 -3.13854 D12 0.00124 0.00000 0.00000 0.01553 0.01565 0.01689 D13 0.00227 -0.00001 0.00000 -0.00107 -0.00111 0.00116 D14 -3.13841 0.00000 0.00000 -0.00174 -0.00178 -3.14019 D15 3.14019 0.00000 0.00000 -0.01110 -0.01109 3.12910 D16 -0.00049 0.00000 0.00000 -0.01177 -0.01176 -0.01225 D17 -2.11345 0.00000 0.00000 -0.03802 -0.03798 -2.15143 D18 -0.00859 -0.00001 0.00000 -0.03767 -0.03764 -0.04623 D19 2.09461 0.00000 0.00000 -0.03699 -0.03695 2.05765 D20 1.03195 0.00000 0.00000 -0.02763 -0.02766 1.00429 D21 3.13680 -0.00001 0.00000 -0.02728 -0.02731 3.10949 D22 -1.04318 0.00000 0.00000 -0.02660 -0.02663 -1.06981 D23 -0.00234 0.00001 0.00000 0.00153 0.00149 -0.00085 D24 -3.14039 0.00000 0.00000 0.00199 0.00202 -3.13836 D25 3.13830 0.00000 0.00000 0.00224 0.00219 3.14049 D26 0.00025 0.00000 0.00000 0.00270 0.00273 0.00298 D27 3.13970 -0.00001 0.00000 -0.02694 -0.02695 3.11276 D28 -0.00098 0.00000 0.00000 -0.02762 -0.02762 -0.02859 D29 0.00027 0.00000 0.00000 0.00049 0.00058 0.00085 D30 -3.13891 -0.00001 0.00000 -0.00454 -0.00433 3.13994 D31 3.13829 0.00000 0.00000 0.00005 0.00007 3.13836 D32 -0.00089 -0.00001 0.00000 -0.00498 -0.00484 -0.00573 D33 -3.13776 0.00000 0.00000 -0.00524 -0.00528 3.14014 D34 1.05863 -0.00001 0.00000 0.00166 0.00162 1.06025 D35 -1.05006 -0.00001 0.00000 0.00040 0.00036 -1.04970 D36 0.00748 0.00000 0.00000 -0.00478 -0.00474 0.00274 D37 -2.07932 -0.00001 0.00000 0.00213 0.00216 -2.07716 D38 2.09518 -0.00001 0.00000 0.00086 0.00090 2.09608 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.548245 0.001800 NO RMS Displacement 0.075578 0.001200 NO Predicted change in Energy=-1.899940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.763317 5.051542 -0.172452 2 17 0 4.464526 4.298303 1.312020 3 6 0 1.306743 5.919195 -1.350939 4 6 0 0.577097 5.223893 -2.311686 5 6 0 -0.390878 5.839971 -3.094489 6 6 0 -0.628288 7.199240 -2.897619 7 6 0 0.077928 7.934622 -1.947149 8 6 0 1.039123 7.275702 -1.185526 9 1 0 1.585482 7.857888 -0.448266 10 6 0 -0.196894 9.402856 -1.746990 11 1 0 0.447395 9.809688 -0.963500 12 1 0 -1.234211 9.586106 -1.438137 13 1 0 -0.014497 9.979939 -2.661104 14 1 0 0.756649 4.166997 -2.474154 15 6 0 -1.180559 5.074130 -4.115535 16 1 0 -1.074259 5.517840 -5.108130 17 1 0 -0.847333 4.037793 -4.162692 18 1 0 -2.246134 5.082211 -3.878481 19 8 0 -1.584749 7.776656 -3.678707 20 1 0 -1.689976 8.700952 -3.450306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.380155 0.000000 3 C 2.064767 4.437368 0.000000 4 C 3.063590 5.394448 1.392430 0.000000 5 C 4.371369 6.735652 2.434781 1.388995 0.000000 6 C 4.852023 7.216180 2.788383 2.387104 1.393819 7 C 4.321228 6.564088 2.434625 2.780307 2.433872 8 C 2.990995 5.180350 1.392513 2.385712 2.783948 9 H 3.055969 4.904911 2.156628 3.380399 3.870463 10 C 5.493264 7.559289 3.814927 4.287385 3.814122 11 H 5.350627 7.189625 4.003064 4.781626 4.582845 12 H 6.176120 8.246201 4.462094 4.803418 4.181894 13 H 6.180512 8.253990 4.466749 4.805418 4.179571 14 H 3.179146 5.301010 2.152769 1.084281 2.121433 15 C 5.576968 7.869387 3.813633 2.523025 1.500881 16 H 6.269397 8.566431 4.466177 3.260902 2.150704 17 H 5.475993 7.632574 4.010695 2.619554 2.144121 18 H 6.231387 8.519904 4.439814 3.231958 2.151934 19 O 6.214962 8.579046 4.150830 3.613714 2.348912 20 H 6.625281 8.940972 4.596285 4.304186 3.162194 6 7 8 9 10 6 C 0.000000 7 C 1.393888 0.000000 8 C 2.391103 1.392171 0.000000 9 H 3.366590 2.127265 1.086738 0.000000 10 C 2.523088 1.507083 2.523443 2.692671 0.000000 11 H 3.422332 2.149405 2.611613 2.317376 1.092922 12 H 2.862579 2.169839 3.251127 3.452137 1.097723 13 H 2.857440 2.168316 3.255816 3.458278 1.096311 14 H 3.360338 3.864375 3.377041 4.291138 5.371427 15 C 2.510859 3.803696 4.284724 5.371140 5.031448 16 H 2.812890 4.142484 4.789915 5.853578 5.211562 17 H 3.412204 4.577119 4.786052 5.857361 5.919678 18 H 2.839247 4.155425 4.780829 5.843974 5.235514 19 O 1.363204 2.405773 3.653986 4.526888 2.881353 20 H 1.920360 2.443815 3.822113 4.522348 2.371339 11 12 13 14 15 11 H 0.000000 12 H 1.761553 0.000000 13 H 1.767537 1.771568 0.000000 14 H 5.849588 5.865458 5.866848 0.000000 15 C 5.917015 5.246833 5.248050 2.696256 0.000000 16 H 6.157382 5.481352 5.198207 3.480636 1.092439 17 H 6.725023 6.193275 6.185263 2.332512 1.089614 18 H 6.172622 5.221526 5.518147 3.438961 1.091655 19 O 3.954134 2.901230 2.890616 4.467968 2.767280 20 H 3.461482 2.245004 2.250751 5.243624 3.722348 16 17 18 19 20 16 H 0.000000 17 H 1.770844 0.000000 18 H 1.753597 1.768680 0.000000 19 O 2.721415 3.841500 2.781614 0.000000 20 H 3.641385 4.791930 3.686181 0.957894 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.453274 0.071949 0.002645 2 17 0 3.817531 -0.202506 -0.007446 3 6 0 -0.611483 0.069623 -0.003256 4 6 0 -1.383701 1.228301 -0.000486 5 6 0 -2.772210 1.191838 0.004038 6 6 0 -3.397113 -0.054047 0.003966 7 6 0 -2.664101 -1.239630 0.000887 8 6 0 -1.274516 -1.154910 -0.003201 9 1 0 -0.711885 -2.084666 -0.003992 10 6 0 -3.359193 -2.576839 -0.003314 11 1 0 -2.627530 -3.388710 -0.006797 12 1 0 -3.988998 -2.707291 -0.892878 13 1 0 -3.997140 -2.707314 0.878671 14 1 0 -0.906743 2.202040 0.002540 15 6 0 -3.591620 2.449234 -0.008795 16 1 0 -4.272103 2.483508 0.845132 17 1 0 -2.949062 3.328543 0.025762 18 1 0 -4.208920 2.509582 -0.907132 19 8 0 -4.760305 -0.059106 0.006756 20 1 0 -5.091495 -0.957543 -0.019421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7593884 0.2474801 0.2175478 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 757.0870226318 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 757.0739562643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.453274 0.071949 0.002645 2 Cl 2 1.9735 1.100 3.817531 -0.202506 -0.007446 3 C 3 1.9255 1.100 -0.611483 0.069623 -0.003256 4 C 4 1.9255 1.100 -1.383701 1.228301 -0.000486 5 C 5 1.9255 1.100 -2.772210 1.191838 0.004038 6 C 6 1.9255 1.100 -3.397113 -0.054047 0.003966 7 C 7 1.9255 1.100 -2.664101 -1.239630 0.000887 8 C 8 1.9255 1.100 -1.274516 -1.154910 -0.003201 9 H 9 1.4430 1.100 -0.711885 -2.084666 -0.003992 10 C 10 1.9255 1.100 -3.359193 -2.576839 -0.003314 11 H 11 1.4430 1.100 -2.627530 -3.388710 -0.006797 12 H 12 1.4430 1.100 -3.988998 -2.707291 -0.892878 13 H 13 1.4430 1.100 -3.997140 -2.707314 0.878671 14 H 14 1.4430 1.100 -0.906743 2.202040 0.002540 15 C 15 1.9255 1.100 -3.591620 2.449234 -0.008795 16 H 16 1.4430 1.100 -4.272103 2.483508 0.845132 17 H 17 1.4430 1.100 -2.949062 3.328543 0.025762 18 H 18 1.4430 1.100 -4.208920 2.509582 -0.907132 19 O 19 1.7500 1.100 -4.760305 -0.059106 0.006756 20 H 20 1.4430 1.100 -5.091495 -0.957543 -0.019421 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21852 LenP2D= 43351. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.10D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.60D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000650 -0.000004 -0.006265 Ang= 0.72 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9282243. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1734. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1077 14. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 937 875. Error on total polarization charges = 0.02549 SCF Done: E(RwB97XD) = -999.353154020 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.1177 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21852 LenP2D= 43351. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.001007468 0.001639912 0.001780110 2 17 -0.001443673 -0.001171821 -0.001825115 3 6 0.000585247 0.000662211 0.000342906 4 6 0.001292975 -0.002111874 -0.000219570 5 6 -0.000634446 -0.000600226 0.000841174 6 6 -0.000673008 0.001780736 -0.000202951 7 6 0.000864195 0.001512261 0.001835481 8 6 0.000002710 0.001451253 0.000242814 9 1 -0.001224243 -0.001083673 -0.001462909 10 6 -0.000485091 0.000454180 0.001058979 11 1 -0.001624303 -0.000962338 -0.002711534 12 1 0.002333124 -0.000628015 -0.001018357 13 1 -0.000139304 -0.000857926 0.001816625 14 1 -0.000103300 0.000389781 0.000326915 15 6 0.000343609 0.000379413 -0.001378002 16 1 -0.000168118 -0.000666045 0.000641981 17 1 -0.000215241 0.000615833 -0.000017571 18 1 0.000217674 0.000106251 0.000025494 19 8 -0.000217521 -0.000916288 -0.000069672 20 1 0.000281246 0.000006377 -0.000006797 ------------------------------------------------------------------- Cartesian Forces: Max 0.002711534 RMS 0.001060170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008440495 RMS 0.001239213 Search for a local minimum. Step number 35 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 31 30 33 32 35 34 DE= 9.71D-04 DEPred=-1.90D-05 R=-5.11D+01 Trust test=-5.11D+01 RLast= 1.68D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 1 1 -1 -1 0 0 0 1 1 1 -1 1 1 0 -1 ITU= 1 1 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98936. Iteration 1 RMS(Cart)= 0.06957919 RMS(Int)= 0.00382360 Iteration 2 RMS(Cart)= 0.00674881 RMS(Int)= 0.00002703 Iteration 3 RMS(Cart)= 0.00004130 RMS(Int)= 0.00000133 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49784 -0.00180 0.01460 0.00000 0.01460 4.51244 R2 3.90184 -0.00053 -0.00462 0.00000 -0.00462 3.89722 R3 2.63131 0.00015 0.00244 0.00000 0.00244 2.63375 R4 2.63147 0.00048 -0.00151 0.00000 -0.00151 2.62996 R5 2.62482 0.00028 0.00071 0.00000 0.00071 2.62553 R6 2.04899 -0.00045 -0.00147 0.00000 -0.00147 2.04752 R7 2.63394 0.00037 0.00185 0.00000 0.00185 2.63578 R8 2.83625 0.00018 0.00067 0.00000 0.00067 2.83692 R9 2.63407 0.00030 0.00128 0.00000 0.00129 2.63535 R10 2.57608 -0.00039 -0.00131 0.00000 -0.00131 2.57477 R11 2.63082 -0.00054 -0.00195 0.00000 -0.00195 2.62887 R12 2.84797 -0.00207 -0.00684 0.00000 -0.00684 2.84114 R13 2.05364 -0.00219 -0.00635 0.00000 -0.00635 2.04729 R14 2.06532 -0.00326 -0.00953 0.00000 -0.00953 2.05580 R15 2.07440 -0.00259 -0.00816 0.00000 -0.00816 2.06624 R16 2.07173 -0.00199 -0.00557 0.00000 -0.00557 2.06615 R17 2.06441 -0.00087 -0.00254 0.00000 -0.00254 2.06187 R18 2.05907 -0.00065 -0.00173 0.00000 -0.00173 2.05734 R19 2.06293 -0.00021 -0.00073 0.00000 -0.00073 2.06220 R20 1.81016 -0.00003 0.00008 0.00000 0.00008 1.81024 A1 2.15752 -0.00374 -0.04308 0.00000 -0.04308 2.11444 A2 2.06818 0.00340 0.04015 0.00000 0.04016 2.10834 A3 2.05747 0.00034 0.00277 0.00000 0.00277 2.06024 A4 2.13241 -0.00042 -0.00340 0.00000 -0.00340 2.12901 A5 2.09826 0.00004 0.00138 0.00000 0.00138 2.09964 A6 2.05251 0.00038 0.00203 0.00000 0.00203 2.05454 A7 2.06195 0.00011 0.00085 0.00000 0.00085 2.06280 A8 2.12203 0.00045 0.00229 0.00000 0.00229 2.12432 A9 2.09912 -0.00055 -0.00306 0.00000 -0.00306 2.09605 A10 2.12294 -0.00002 0.00009 0.00000 0.00009 2.12303 A11 2.03941 -0.00088 -0.00345 0.00000 -0.00345 2.03596 A12 2.12083 0.00091 0.00336 0.00000 0.00336 2.12420 A13 2.06365 0.00009 -0.00030 0.00000 -0.00030 2.06335 A14 2.10848 -0.00114 -0.00505 0.00000 -0.00505 2.10343 A15 2.11104 0.00105 0.00536 0.00000 0.00536 2.11640 A16 2.12795 -0.00009 -0.00001 0.00000 -0.00001 2.12793 A17 2.10114 0.00018 -0.00063 0.00000 -0.00063 2.10051 A18 2.05409 -0.00009 0.00064 0.00000 0.00064 2.05474 A19 1.92875 0.00025 0.00283 0.00000 0.00283 1.93158 A20 1.95230 -0.00030 -0.00149 0.00000 -0.00149 1.95081 A21 1.95168 0.00015 0.00022 0.00000 0.00022 1.95190 A22 1.86840 0.00031 0.00468 0.00000 0.00468 1.87308 A23 1.87939 -0.00043 -0.00605 0.00000 -0.00605 1.87334 A24 1.87963 0.00000 -0.00027 0.00000 -0.00027 1.87936 A25 1.93872 0.00052 0.00261 0.00000 0.00261 1.94132 A26 1.93248 -0.00001 0.00004 0.00000 0.00004 1.93252 A27 1.94128 -0.00026 -0.00124 0.00000 -0.00124 1.94004 A28 1.89360 -0.00024 -0.00167 0.00000 -0.00167 1.89193 A29 1.86427 -0.00007 0.00010 0.00000 0.00010 1.86437 A30 1.89120 0.00006 0.00010 0.00000 0.00010 1.89130 A31 1.92748 -0.00035 -0.00111 0.00000 -0.00111 1.92637 A32 3.25828 -0.00844 -0.11085 0.00000 -0.11085 3.14743 A33 3.13001 0.00003 -0.00476 0.00000 -0.00476 3.12526 D1 -3.13424 -0.00020 -0.02887 0.00000 -0.02888 3.12006 D2 0.00268 -0.00008 -0.02187 0.00000 -0.02188 -0.01919 D3 0.00150 -0.00004 -0.00328 0.00000 -0.00328 -0.00178 D4 3.13842 0.00008 0.00372 0.00000 0.00372 -3.14104 D5 3.13488 0.00014 0.02811 0.00000 0.02811 -3.12020 D6 -0.00414 0.00008 0.02312 0.00000 0.02312 0.01898 D7 -0.00116 0.00002 0.00288 0.00000 0.00288 0.00172 D8 -3.14019 -0.00004 -0.00211 0.00000 -0.00211 3.14089 D9 -0.00150 0.00003 0.00134 0.00000 0.00134 -0.00016 D10 -3.12925 -0.00016 -0.00866 0.00000 -0.00866 -3.13791 D11 -3.13854 -0.00008 -0.00548 0.00000 -0.00549 3.13916 D12 0.01689 -0.00027 -0.01548 0.00000 -0.01548 0.00141 D13 0.00116 0.00000 0.00110 0.00000 0.00110 0.00226 D14 -3.14019 -0.00003 0.00176 0.00000 0.00176 -3.13843 D15 3.12910 0.00020 0.01098 0.00000 0.01098 3.14008 D16 -0.01225 0.00016 0.01164 0.00000 0.01164 -0.00061 D17 -2.15143 0.00017 0.03758 0.00000 0.03758 -2.11385 D18 -0.04623 0.00020 0.03724 0.00000 0.03724 -0.00900 D19 2.05765 0.00009 0.03656 0.00000 0.03656 2.09422 D20 1.00429 -0.00003 0.02736 0.00000 0.02736 1.03165 D21 3.10949 0.00000 0.02702 0.00000 0.02702 3.13651 D22 -1.06981 -0.00011 0.02634 0.00000 0.02634 -1.04346 D23 -0.00085 -0.00002 -0.00147 0.00000 -0.00147 -0.00232 D24 -3.13836 -0.00007 -0.00200 0.00000 -0.00200 -3.14037 D25 3.14049 0.00001 -0.00217 0.00000 -0.00217 3.13832 D26 0.00298 -0.00004 -0.00270 0.00000 -0.00270 0.00028 D27 3.11276 0.00019 0.02666 0.00000 0.02666 3.13942 D28 -0.02859 0.00015 0.02732 0.00000 0.02732 -0.00127 D29 0.00085 0.00001 -0.00058 0.00000 -0.00058 0.00027 D30 3.13994 0.00007 0.00428 0.00000 0.00428 -3.13896 D31 3.13836 0.00006 -0.00007 0.00000 -0.00007 3.13829 D32 -0.00573 0.00011 0.00479 0.00000 0.00479 -0.00094 D33 3.14014 0.00023 0.00522 0.00000 0.00522 -3.13782 D34 1.06025 -0.00014 -0.00161 0.00000 -0.00161 1.05864 D35 -1.04970 -0.00004 -0.00036 0.00000 -0.00036 -1.05006 D36 0.00274 0.00018 0.00469 0.00000 0.00469 0.00743 D37 -2.07716 -0.00019 -0.00214 0.00000 -0.00214 -2.07929 D38 2.09608 -0.00009 -0.00089 0.00000 -0.00089 2.09519 Item Value Threshold Converged? Maximum Force 0.008440 0.000450 NO RMS Force 0.001239 0.000300 NO Maximum Displacement 0.542592 0.001800 NO RMS Displacement 0.074774 0.001200 NO Predicted change in Energy=-2.880846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.764347 5.062491 -0.167565 2 17 0 4.403500 4.011175 1.214425 3 6 0 1.334702 5.976200 -1.339923 4 6 0 0.612415 5.255286 -2.289158 5 6 0 -0.371926 5.847634 -3.070534 6 6 0 -0.631643 7.205498 -2.885571 7 6 0 0.069840 7.963498 -1.948460 8 6 0 1.046815 7.329289 -1.187825 9 1 0 1.585098 7.925107 -0.460528 10 6 0 -0.231937 9.425376 -1.768872 11 1 0 0.408341 9.858470 -1.003394 12 1 0 -1.267380 9.590672 -1.458919 13 1 0 -0.066756 9.990861 -2.689949 14 1 0 0.806253 4.199646 -2.437569 15 6 0 -1.149545 5.064256 -4.088047 16 1 0 -1.027510 5.484307 -5.087623 17 1 0 -0.820765 4.026600 -4.108863 18 1 0 -2.217906 5.082007 -3.866326 19 8 0 -1.605406 7.753276 -3.665419 20 1 0 -1.710055 8.683875 -3.463723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.387883 0.000000 3 C 2.062322 4.450116 0.000000 4 C 3.028058 5.309918 1.393723 0.000000 5 C 4.345099 6.673691 2.433952 1.389371 0.000000 6 C 4.848998 7.236459 2.786883 2.388874 1.394797 7 C 4.341405 6.663731 2.433012 2.782962 2.435382 8 C 3.021460 5.296038 1.391712 2.388122 2.784371 9 H 3.109827 5.105656 2.152737 3.379046 3.867554 10 C 5.529617 7.726636 3.812502 4.286406 3.809745 11 H 5.408400 7.420975 4.005424 4.783737 4.579159 12 H 6.198938 8.392641 4.455266 4.797760 4.172466 13 H 6.218231 8.425198 4.461407 4.800789 4.171846 14 H 3.119544 5.129598 2.154119 1.083501 2.122407 15 C 5.539741 7.749935 3.815142 2.525272 1.501234 16 H 6.226001 8.448775 4.457271 3.251648 2.151847 17 H 5.427700 7.458591 4.014226 2.622022 2.143770 18 H 6.205163 8.414495 4.450091 3.244719 2.151072 19 O 6.210479 8.597857 4.148514 3.612863 2.346664 20 H 6.633201 9.005263 4.594843 4.304497 3.160609 6 7 8 9 10 6 C 0.000000 7 C 1.394568 0.000000 8 C 2.390583 1.391139 0.000000 9 H 3.363423 2.124011 1.083379 0.000000 10 C 2.516871 1.503466 2.523173 2.695216 0.000000 11 H 3.415029 2.144447 2.615038 2.327521 1.087880 12 H 2.851062 2.162291 3.246974 3.450728 1.093406 13 H 2.848791 2.163022 3.252750 3.459231 1.093362 14 H 3.362052 3.866278 3.378520 4.288864 5.369659 15 C 2.509798 3.803989 4.285517 5.368579 5.023937 16 H 2.822807 4.147880 4.786983 5.847499 5.213355 17 H 3.411393 4.578174 4.788327 5.856355 5.913464 18 H 2.826185 4.149093 4.783622 5.843417 5.216151 19 O 1.362511 2.408026 3.654109 4.525502 2.877364 20 H 1.919070 2.446016 3.822950 4.522494 2.367948 11 12 13 14 15 11 H 0.000000 12 H 1.757060 0.000000 13 H 1.757189 1.765527 0.000000 14 H 5.851280 5.858401 5.862082 0.000000 15 C 5.909871 5.235899 5.234361 2.701253 0.000000 16 H 6.154340 5.485186 5.194316 3.469269 1.091095 17 H 6.720517 6.179042 6.176913 2.338879 1.088696 18 H 6.156959 5.198766 5.487089 3.459109 1.091270 19 O 3.946314 2.891181 2.885440 4.466766 2.759937 20 H 3.452607 2.244434 2.237715 5.243387 3.715588 16 17 18 19 20 16 H 0.000000 17 H 1.767943 0.000000 18 H 1.752271 1.767685 0.000000 19 O 2.739498 3.834112 2.747944 0.000000 20 H 3.652418 4.785107 3.659707 0.957939 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450716 0.003151 0.008231 2 17 0 3.838100 -0.016270 -0.036547 3 6 0 -0.611541 0.007705 0.023913 4 6 0 -1.329889 1.202023 0.017169 5 6 0 -2.718985 1.225215 0.002154 6 6 0 -3.398259 0.007031 -0.006445 7 6 0 -2.717692 -1.210167 0.002364 8 6 0 -1.326842 -1.186098 0.017325 9 1 0 -0.806275 -2.136204 0.021561 10 6 0 -3.475460 -2.508655 -0.008825 11 1 0 -2.790086 -3.353391 0.004085 12 1 0 -4.097322 -2.607655 -0.902706 13 1 0 -4.128700 -2.605809 0.862541 14 1 0 -0.810036 2.152658 0.021433 15 6 0 -3.486659 2.515269 -0.009746 16 1 0 -4.149683 2.588457 0.853695 17 1 0 -2.808834 3.367100 0.004306 18 1 0 -4.115701 2.591076 -0.898244 19 8 0 -4.759352 0.066336 -0.024975 20 1 0 -5.131552 -0.816314 -0.031530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7767474 0.2468643 0.2173468 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.8546805334 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.8416160515 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450716 0.003151 0.008231 2 Cl 2 1.9735 1.100 3.838100 -0.016270 -0.036547 3 C 3 1.9255 1.100 -0.611541 0.007705 0.023913 4 C 4 1.9255 1.100 -1.329889 1.202023 0.017169 5 C 5 1.9255 1.100 -2.718985 1.225215 0.002154 6 C 6 1.9255 1.100 -3.398259 0.007031 -0.006445 7 C 7 1.9255 1.100 -2.717692 -1.210167 0.002364 8 C 8 1.9255 1.100 -1.326842 -1.186098 0.017325 9 H 9 1.4430 1.100 -0.806275 -2.136204 0.021561 10 C 10 1.9255 1.100 -3.475460 -2.508655 -0.008825 11 H 11 1.4430 1.100 -2.790086 -3.353391 0.004085 12 H 12 1.4430 1.100 -4.097322 -2.607655 -0.902706 13 H 13 1.4430 1.100 -4.128700 -2.605809 0.862541 14 H 14 1.4430 1.100 -0.810036 2.152658 0.021433 15 C 15 1.9255 1.100 -3.486659 2.515269 -0.009746 16 H 16 1.4430 1.100 -4.149683 2.588457 0.853695 17 H 17 1.4430 1.100 -2.808834 3.367100 0.004306 18 H 18 1.4430 1.100 -4.115701 2.591076 -0.898244 19 O 19 1.7500 1.100 -4.759352 0.066336 -0.024975 20 H 20 1.4430 1.100 -5.131552 -0.816314 -0.031530 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21847 LenP2D= 43347. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.67D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000000 -0.000067 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000637 0.000004 0.006198 Ang= -0.71 deg. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9366867. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1766 1642. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1766 1642. Error on total polarization charges = 0.02535 SCF Done: E(RwB97XD) = -999.354125616 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21847 LenP2D= 43347. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.000144613 -0.000003182 -0.000035324 2 17 0.000048017 0.000008355 0.000120485 3 6 0.000016976 -0.000063731 -0.000006815 4 6 -0.000003840 0.000063900 0.000023740 5 6 -0.000033443 0.000048769 -0.000008178 6 6 0.000075730 -0.000097614 -0.000011377 7 6 -0.000036483 -0.000072105 -0.000062892 8 6 0.000012339 -0.000012066 0.000035476 9 1 0.000019840 0.000046147 0.000047307 10 6 -0.000019032 -0.000018617 -0.000021130 11 1 0.000062442 0.000045242 0.000058029 12 1 -0.000074470 0.000021714 -0.000016984 13 1 0.000029168 0.000025556 -0.000053324 14 1 -0.000003932 -0.000010060 0.000013859 15 6 0.000004618 0.000029296 0.000062664 16 1 0.000029244 0.000010574 -0.000031448 17 1 0.000014334 -0.000003191 -0.000000616 18 1 0.000009988 -0.000004413 -0.000030432 19 8 -0.000018975 0.000003581 -0.000049754 20 1 0.000012091 -0.000018156 -0.000033286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144613 RMS 0.000044303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220402 RMS 0.000039943 Search for a local minimum. Step number 36 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 31 30 33 32 35 34 36 ITU= 0 -1 0 -1 0 0 1 1 -1 -1 0 0 0 1 1 1 -1 1 1 0 ITU= -1 1 1 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00135 0.00361 0.00662 0.01338 Eigenvalues --- 0.01465 0.01654 0.02001 0.02094 0.02111 Eigenvalues --- 0.02207 0.02245 0.03198 0.05529 0.06800 Eigenvalues --- 0.06873 0.07055 0.08163 0.08511 0.11698 Eigenvalues --- 0.14837 0.15913 0.15945 0.16003 0.16012 Eigenvalues --- 0.16070 0.16219 0.16283 0.18212 0.19296 Eigenvalues --- 0.23505 0.24111 0.24584 0.25217 0.25848 Eigenvalues --- 0.27554 0.28965 0.31557 0.37144 0.37195 Eigenvalues --- 0.37592 0.37743 0.38281 0.42001 0.44041 Eigenvalues --- 0.44284 0.45506 0.46644 0.48644 0.51266 Eigenvalues --- 0.51840 0.54481 0.55808 0.57158 RFO step: Lambda=-4.95635746D-05 EMin= 9.58808716D-05 Quartic linear search produced a step of -0.65907. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.196 Iteration 1 RMS(Cart)= 0.04694058 RMS(Int)= 0.00147711 Iteration 2 RMS(Cart)= 0.00180391 RMS(Int)= 0.00005801 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00005801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51244 0.00010 0.00010 -0.00030 -0.00020 4.51224 R2 3.89722 -0.00002 -0.00003 0.00076 0.00073 3.89795 R3 2.63375 -0.00001 0.00002 -0.00051 -0.00048 2.63327 R4 2.62996 0.00002 -0.00001 0.00027 0.00027 2.63022 R5 2.62553 0.00002 0.00001 0.00130 0.00131 2.62684 R6 2.04752 0.00001 -0.00001 -0.00022 -0.00023 2.04729 R7 2.63578 -0.00012 0.00001 0.00195 0.00196 2.63774 R8 2.83692 -0.00004 0.00000 0.00126 0.00126 2.83818 R9 2.63535 0.00000 0.00001 -0.00072 -0.00072 2.63463 R10 2.57477 0.00004 -0.00001 -0.00066 -0.00066 2.57411 R11 2.62887 0.00004 -0.00001 -0.00223 -0.00224 2.62663 R12 2.84114 0.00006 -0.00005 -0.00057 -0.00061 2.84052 R13 2.04729 0.00007 -0.00005 -0.00224 -0.00228 2.04501 R14 2.05580 0.00010 -0.00007 -0.00242 -0.00249 2.05331 R15 2.06624 0.00007 -0.00006 -0.00163 -0.00169 2.06455 R16 2.06615 0.00005 -0.00004 -0.00226 -0.00230 2.06385 R17 2.06187 0.00003 -0.00002 -0.00064 -0.00066 2.06121 R18 2.05734 0.00000 -0.00001 -0.00026 -0.00027 2.05707 R19 2.06220 0.00000 -0.00001 0.00016 0.00016 2.06236 R20 1.81024 -0.00002 0.00000 0.00035 0.00035 1.81059 A1 2.11444 0.00010 -0.00031 0.02755 0.02718 2.14162 A2 2.10834 -0.00008 0.00028 -0.02777 -0.02754 2.08079 A3 2.06024 -0.00002 0.00002 0.00054 0.00053 2.06077 A4 2.12901 0.00001 -0.00002 -0.00265 -0.00266 2.12635 A5 2.09964 0.00000 0.00001 0.00113 0.00113 2.10077 A6 2.05454 -0.00001 0.00001 0.00152 0.00152 2.05606 A7 2.06280 0.00002 0.00001 0.00132 0.00132 2.06413 A8 2.12432 0.00005 0.00002 0.00079 0.00080 2.12512 A9 2.09605 -0.00007 -0.00002 -0.00209 -0.00212 2.09393 A10 2.12303 0.00001 0.00000 0.00010 0.00010 2.12313 A11 2.03596 -0.00005 -0.00002 0.00125 0.00122 2.03718 A12 2.12420 0.00004 0.00002 -0.00135 -0.00132 2.12287 A13 2.06335 0.00001 0.00000 -0.00168 -0.00168 2.06167 A14 2.10343 0.00003 -0.00004 0.00231 0.00226 2.10569 A15 2.11640 -0.00004 0.00004 -0.00061 -0.00058 2.11582 A16 2.12793 -0.00002 0.00000 0.00237 0.00239 2.13032 A17 2.10051 0.00002 0.00000 -0.00178 -0.00180 2.09872 A18 2.05474 0.00001 0.00000 -0.00060 -0.00061 2.05413 A19 1.93158 -0.00001 0.00002 -0.00229 -0.00227 1.92932 A20 1.95081 0.00001 -0.00001 0.00044 0.00043 1.95124 A21 1.95190 -0.00001 0.00000 -0.00135 -0.00135 1.95055 A22 1.87308 0.00001 0.00003 0.00063 0.00066 1.87374 A23 1.87334 -0.00001 -0.00004 0.00037 0.00032 1.87366 A24 1.87936 0.00000 0.00000 0.00238 0.00238 1.88174 A25 1.94132 -0.00002 0.00002 -0.00117 -0.00115 1.94017 A26 1.93252 0.00000 0.00000 -0.00019 -0.00019 1.93233 A27 1.94004 0.00002 -0.00001 -0.00108 -0.00109 1.93895 A28 1.89193 0.00000 -0.00001 0.00064 0.00063 1.89255 A29 1.86437 -0.00001 0.00000 0.00088 0.00088 1.86524 A30 1.89130 0.00000 0.00000 0.00106 0.00106 1.89236 A31 1.92637 0.00001 -0.00001 -0.00211 -0.00212 1.92425 A32 3.14743 0.00022 -0.00079 0.06198 0.06119 3.20862 A33 3.12526 0.00006 -0.00003 -0.00993 -0.00996 3.11529 D1 3.12006 0.00000 -0.00020 0.01767 0.01774 3.13781 D2 -0.01919 0.00000 -0.00015 0.01798 0.01805 -0.00115 D3 -0.00178 0.00000 -0.00002 -0.00033 -0.00037 -0.00215 D4 -3.14104 0.00000 0.00003 -0.00002 -0.00007 -3.14110 D5 -3.12020 -0.00001 0.00020 -0.01777 -0.01729 -3.13749 D6 0.01898 0.00000 0.00017 -0.02247 -0.02207 -0.00310 D7 0.00172 0.00000 0.00002 0.00081 0.00081 0.00253 D8 3.14089 0.00000 -0.00002 -0.00388 -0.00397 3.13692 D9 -0.00016 0.00000 0.00001 0.00002 0.00007 -0.00009 D10 -3.13791 0.00000 -0.00006 -0.00631 -0.00637 3.13891 D11 3.13916 0.00000 -0.00004 -0.00028 -0.00023 3.13893 D12 0.00141 0.00000 -0.00011 -0.00661 -0.00667 -0.00526 D13 0.00226 -0.00001 0.00001 -0.00017 -0.00018 0.00208 D14 -3.13843 0.00000 0.00001 -0.00389 -0.00390 3.14086 D15 3.14008 0.00000 0.00008 0.00606 0.00615 -3.13696 D16 -0.00061 0.00000 0.00008 0.00234 0.00243 0.00182 D17 -2.11385 0.00000 0.00027 0.02321 0.02349 -2.09036 D18 -0.00900 0.00000 0.00026 0.02311 0.02338 0.01439 D19 2.09422 0.00001 0.00026 0.02359 0.02386 2.11808 D20 1.03165 0.00000 0.00019 0.01675 0.01694 1.04859 D21 3.13651 -0.00001 0.00019 0.01665 0.01683 -3.12985 D22 -1.04346 0.00000 0.00019 0.01713 0.01731 -1.02616 D23 -0.00232 0.00001 -0.00001 0.00063 0.00060 -0.00172 D24 -3.14037 0.00000 -0.00001 -0.00572 -0.00572 3.13710 D25 3.13832 0.00000 -0.00002 0.00453 0.00449 -3.14037 D26 0.00028 0.00000 -0.00002 -0.00181 -0.00182 -0.00154 D27 3.13942 0.00000 0.00019 0.01839 0.01858 -3.12519 D28 -0.00127 0.00000 0.00019 0.01467 0.01486 0.01359 D29 0.00027 0.00000 0.00000 -0.00096 -0.00092 -0.00064 D30 -3.13896 -0.00001 0.00003 0.00362 0.00375 -3.13521 D31 3.13829 0.00000 0.00000 0.00544 0.00545 -3.13945 D32 -0.00094 0.00000 0.00003 0.01002 0.01012 0.00917 D33 -3.13782 0.00000 0.00004 -0.00984 -0.00982 3.13555 D34 1.05864 -0.00001 -0.00001 -0.00938 -0.00941 1.04924 D35 -1.05006 -0.00001 0.00000 -0.01181 -0.01183 -1.06189 D36 0.00743 0.00000 0.00003 -0.01638 -0.01633 -0.00890 D37 -2.07929 -0.00001 -0.00001 -0.01592 -0.01592 -2.09522 D38 2.09519 -0.00001 -0.00001 -0.01835 -0.01834 2.07685 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.333990 0.001800 NO RMS Displacement 0.047774 0.001200 NO Predicted change in Energy=-1.650098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.773919 5.066794 -0.177699 2 17 0 4.454166 4.187915 1.273444 3 6 0 1.318648 5.942145 -1.348474 4 6 0 0.591424 5.232230 -2.301845 5 6 0 -0.388699 5.839694 -3.078132 6 6 0 -0.637790 7.199248 -2.883395 7 6 0 0.069637 7.944957 -1.941470 8 6 0 1.040967 7.296521 -1.187803 9 1 0 1.581600 7.880593 -0.454544 10 6 0 -0.213075 9.409367 -1.754363 11 1 0 0.424465 9.824686 -0.978687 12 1 0 -1.248613 9.587653 -1.455266 13 1 0 -0.026638 9.977669 -2.668174 14 1 0 0.776841 4.176236 -2.457415 15 6 0 -1.169221 5.073776 -4.107629 16 1 0 -1.023387 5.492483 -5.104194 17 1 0 -0.862666 4.029420 -4.124788 18 1 0 -2.239837 5.115618 -3.900065 19 8 0 -1.603754 7.762542 -3.661272 20 1 0 -1.687505 8.695979 -3.462074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.387777 0.000000 3 C 2.062708 4.447837 0.000000 4 C 3.050024 5.366010 1.393467 0.000000 5 C 4.360279 6.716989 2.432539 1.390063 0.000000 6 C 4.848496 7.230177 2.786385 2.391302 1.395834 7 C 4.325257 6.608716 2.433707 2.785860 2.436022 8 C 2.999186 5.231740 1.391854 2.388404 2.782019 9 H 3.068506 4.987329 2.150775 3.377394 3.864008 10 C 5.501449 7.629831 3.812158 4.288989 3.811268 11 H 5.366475 7.285861 4.001303 4.782183 4.577014 12 H 6.184748 8.314128 4.460041 4.803347 4.173768 13 H 6.177563 8.314759 4.453859 4.799520 4.173965 14 H 3.158879 5.238527 2.154470 1.083377 2.123881 15 C 5.567112 7.833465 3.815297 2.527020 1.501902 16 H 6.234668 8.507629 4.448905 3.244766 2.151351 17 H 5.466296 7.578571 4.015541 2.623785 2.144114 18 H 6.244688 8.510905 4.456072 3.253297 2.150947 19 O 6.210181 8.592309 4.147688 3.615152 2.348138 20 H 6.622870 8.970390 4.592152 4.305485 3.161118 6 7 8 9 10 6 C 0.000000 7 C 1.394188 0.000000 8 C 2.388037 1.389951 0.000000 9 H 3.359947 2.121585 1.082170 0.000000 10 C 2.517881 1.503141 2.521454 2.692126 0.000000 11 H 3.413096 2.141550 2.610636 2.322323 1.086564 12 H 2.849059 2.161627 3.250077 3.453348 1.092512 13 H 2.852972 2.160853 3.243430 3.447364 1.092143 14 H 3.364706 3.869056 3.379032 4.287352 5.372139 15 C 2.509740 3.804036 4.283796 5.365656 5.024880 16 H 2.827309 4.148753 4.780609 5.840228 5.217274 17 H 3.411661 4.579027 4.787864 5.854627 5.914787 18 H 2.818099 4.144264 4.782925 5.841240 5.210382 19 O 1.362159 2.406498 3.650996 4.521451 2.877902 20 H 1.917544 2.442093 3.817767 4.516319 2.366250 11 12 13 14 15 11 H 0.000000 12 H 1.755706 0.000000 13 H 1.755354 1.765355 0.000000 14 H 5.849427 5.864317 5.860600 0.000000 15 C 5.907728 5.236069 5.236954 2.704800 0.000000 16 H 6.155003 5.489610 5.200441 3.461036 1.090745 17 H 6.718613 6.178127 6.180803 2.343005 1.088554 18 H 6.148843 5.192173 5.482275 3.473331 1.091354 19 O 3.944917 2.885068 2.894879 4.469687 2.759985 20 H 3.449870 2.239416 2.243097 5.245038 3.715604 16 17 18 19 20 16 H 0.000000 17 H 1.767943 0.000000 18 H 1.752628 1.768312 0.000000 19 O 2.751730 3.834092 2.732733 0.000000 20 H 3.660600 4.785010 3.649095 0.958122 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450849 0.043310 0.008015 2 17 0 3.832533 -0.123372 -0.027739 3 6 0 -0.611850 0.048791 0.005081 4 6 0 -1.361654 1.223327 0.002171 5 6 0 -2.751592 1.205797 -0.004244 6 6 0 -3.397038 -0.031838 -0.007904 7 6 0 -2.682951 -1.229257 -0.002808 8 6 0 -1.294543 -1.164133 0.004010 9 1 0 -0.747264 -2.097715 0.001816 10 6 0 -3.401174 -2.549705 -0.001091 11 1 0 -2.689538 -3.370796 -0.003171 12 1 0 -4.036717 -2.666983 -0.881951 13 1 0 -4.031054 -2.666807 0.883395 14 1 0 -0.868443 2.187924 0.002426 15 6 0 -3.558200 2.472720 -0.003943 16 1 0 -4.199741 2.530893 0.876265 17 1 0 -2.906136 3.344317 -0.012863 18 1 0 -4.212110 2.522224 -0.876298 19 8 0 -4.759047 -0.012315 -0.013278 20 1 0 -5.103588 -0.906256 -0.000695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7714596 0.2471196 0.2174568 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.9876261199 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.9745628817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450849 0.043310 0.008015 2 Cl 2 1.9735 1.100 3.832533 -0.123372 -0.027739 3 C 3 1.9255 1.100 -0.611850 0.048791 0.005081 4 C 4 1.9255 1.100 -1.361654 1.223327 0.002171 5 C 5 1.9255 1.100 -2.751592 1.205797 -0.004244 6 C 6 1.9255 1.100 -3.397038 -0.031838 -0.007904 7 C 7 1.9255 1.100 -2.682951 -1.229257 -0.002808 8 C 8 1.9255 1.100 -1.294543 -1.164133 0.004010 9 H 9 1.4430 1.100 -0.747264 -2.097715 0.001816 10 C 10 1.9255 1.100 -3.401174 -2.549705 -0.001091 11 H 11 1.4430 1.100 -2.689538 -3.370796 -0.003171 12 H 12 1.4430 1.100 -4.036717 -2.666983 -0.881951 13 H 13 1.4430 1.100 -4.031054 -2.666807 0.883395 14 H 14 1.4430 1.100 -0.868443 2.187924 0.002426 15 C 15 1.9255 1.100 -3.558200 2.472720 -0.003943 16 H 16 1.4430 1.100 -4.199741 2.530893 0.876265 17 H 17 1.4430 1.100 -2.906136 3.344317 -0.012863 18 H 18 1.4430 1.100 -4.212110 2.522224 -0.876298 19 O 19 1.7500 1.100 -4.759047 -0.012315 -0.013278 20 H 20 1.4430 1.100 -5.103588 -0.906256 -0.000695 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43352. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.10D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.65D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000699 -0.000075 -0.004036 Ang= 0.47 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9240075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1751. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1404 372. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1751. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 490 420. Error on total polarization charges = 0.02547 SCF Done: E(RwB97XD) = -999.353772442 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43352. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.002347752 0.000709810 0.003077968 2 17 -0.002573525 -0.000773451 -0.002902231 3 6 0.000458062 -0.000261862 -0.000185194 4 6 -0.000235265 0.000466811 0.000231941 5 6 -0.000108285 0.000395590 -0.000113509 6 6 0.000558997 -0.000786584 -0.000284820 7 6 -0.000247410 -0.000214994 -0.000492574 8 6 -0.000395227 -0.000500446 0.000214679 9 1 0.000603021 0.000676648 0.000395748 10 6 -0.000172295 -0.000925998 0.000022327 11 1 0.000507246 0.000523216 0.000667045 12 1 -0.000565597 0.000210950 0.000052374 13 1 -0.000013009 0.000520808 -0.000700458 14 1 0.000112265 -0.000019694 -0.000058919 15 6 -0.000045901 0.000129603 0.000893562 16 1 0.000009322 0.000085436 -0.000277574 17 1 0.000027158 -0.000080145 -0.000059621 18 1 0.000105848 -0.000114553 -0.000159111 19 8 -0.000151329 0.000162638 -0.000212285 20 1 -0.000221827 -0.000203785 -0.000109348 ------------------------------------------------------------------- Cartesian Forces: Max 0.003077968 RMS 0.000805362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009491701 RMS 0.001322302 Search for a local minimum. Step number 37 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 31 30 33 32 35 34 37 36 DE= 3.53D-04 DEPred=-1.65D-05 R=-2.14D+01 Trust test=-2.14D+01 RLast= 1.07D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 1 1 -1 -1 0 0 0 1 1 1 -1 1 1 ITU= 0 -1 1 1 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96333. Iteration 1 RMS(Cart)= 0.04534669 RMS(Int)= 0.00137441 Iteration 2 RMS(Cart)= 0.00163190 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51224 -0.00329 0.00019 0.00000 0.00019 4.51244 R2 3.89795 -0.00003 -0.00070 0.00000 -0.00070 3.89725 R3 2.63327 -0.00056 0.00047 0.00000 0.00047 2.63374 R4 2.63022 0.00072 -0.00026 0.00000 -0.00026 2.62996 R5 2.62684 -0.00117 -0.00126 0.00000 -0.00126 2.62558 R6 2.04729 0.00004 0.00022 0.00000 0.00022 2.04751 R7 2.63774 -0.00125 -0.00189 0.00000 -0.00189 2.63586 R8 2.83818 -0.00035 -0.00122 0.00000 -0.00122 2.83697 R9 2.63463 0.00059 0.00069 0.00000 0.00069 2.63533 R10 2.57411 0.00044 0.00064 0.00000 0.00064 2.57475 R11 2.62663 0.00168 0.00216 0.00000 0.00216 2.62879 R12 2.84052 0.00039 0.00059 0.00000 0.00059 2.84112 R13 2.04501 0.00094 0.00220 0.00000 0.00220 2.04721 R14 2.05331 0.00094 0.00240 0.00000 0.00240 2.05570 R15 2.06455 0.00061 0.00163 0.00000 0.00163 2.06618 R16 2.06385 0.00087 0.00222 0.00000 0.00222 2.06607 R17 2.06121 0.00026 0.00064 0.00000 0.00064 2.06185 R18 2.05707 0.00012 0.00026 0.00000 0.00026 2.05733 R19 2.06236 -0.00015 -0.00015 0.00000 -0.00015 2.06221 R20 1.81059 -0.00023 -0.00033 0.00000 -0.00033 1.81025 A1 2.14162 -0.00438 -0.02619 0.00000 -0.02618 2.11544 A2 2.08079 0.00460 0.02653 0.00000 0.02653 2.10733 A3 2.06077 -0.00023 -0.00051 0.00000 -0.00051 2.06026 A4 2.12635 0.00119 0.00256 0.00000 0.00256 2.12891 A5 2.10077 -0.00067 -0.00109 0.00000 -0.00109 2.09968 A6 2.05606 -0.00052 -0.00147 0.00000 -0.00147 2.05459 A7 2.06413 -0.00008 -0.00127 0.00000 -0.00127 2.06285 A8 2.12512 -0.00054 -0.00077 0.00000 -0.00077 2.12435 A9 2.09393 0.00062 0.00204 0.00000 0.00204 2.09597 A10 2.12313 -0.00004 -0.00009 0.00000 -0.00009 2.12304 A11 2.03718 -0.00061 -0.00118 0.00000 -0.00118 2.03600 A12 2.12287 0.00064 0.00127 0.00000 0.00127 2.12415 A13 2.06167 0.00029 0.00162 0.00000 0.00162 2.06329 A14 2.10569 -0.00079 -0.00218 0.00000 -0.00218 2.10351 A15 2.11582 0.00050 0.00056 0.00000 0.00056 2.11638 A16 2.13032 -0.00114 -0.00230 0.00000 -0.00230 2.12802 A17 2.09872 0.00074 0.00173 0.00000 0.00173 2.10045 A18 2.05413 0.00040 0.00059 0.00000 0.00059 2.05472 A19 1.92932 0.00031 0.00218 0.00000 0.00218 1.93150 A20 1.95124 0.00003 -0.00042 0.00000 -0.00042 1.95083 A21 1.95055 0.00005 0.00130 0.00000 0.00130 1.95185 A22 1.87374 -0.00010 -0.00064 0.00000 -0.00064 1.87311 A23 1.87366 -0.00010 -0.00031 0.00000 -0.00031 1.87335 A24 1.88174 -0.00022 -0.00229 0.00000 -0.00229 1.87944 A25 1.94017 0.00004 0.00111 0.00000 0.00111 1.94128 A26 1.93233 -0.00007 0.00018 0.00000 0.00018 1.93252 A27 1.93895 0.00027 0.00105 0.00000 0.00105 1.94000 A28 1.89255 -0.00006 -0.00060 0.00000 -0.00060 1.89195 A29 1.86524 -0.00009 -0.00085 0.00000 -0.00085 1.86440 A30 1.89236 -0.00010 -0.00102 0.00000 -0.00102 1.89134 A31 1.92425 0.00044 0.00204 0.00000 0.00204 1.92629 A32 3.20862 -0.00949 -0.05895 0.00000 -0.05895 3.14967 A33 3.11529 0.00023 0.00960 0.00000 0.00960 3.12489 D1 3.13781 -0.00013 -0.01709 0.00000 -0.01710 3.12070 D2 -0.00115 -0.00014 -0.01739 0.00000 -0.01739 -0.01854 D3 -0.00215 0.00002 0.00036 0.00000 0.00036 -0.00179 D4 -3.14110 0.00001 0.00006 0.00000 0.00007 -3.14104 D5 -3.13749 0.00011 0.01666 0.00000 0.01665 -3.12084 D6 -0.00310 0.00022 0.02127 0.00000 0.02126 0.01816 D7 0.00253 -0.00004 -0.00078 0.00000 -0.00078 0.00175 D8 3.13692 0.00007 0.00383 0.00000 0.00383 3.14075 D9 -0.00009 0.00003 -0.00007 0.00000 -0.00007 -0.00016 D10 3.13891 0.00009 0.00614 0.00000 0.00614 -3.13814 D11 3.13893 0.00004 0.00022 0.00000 0.00021 3.13914 D12 -0.00526 0.00010 0.00642 0.00000 0.00642 0.00116 D13 0.00208 -0.00007 0.00018 0.00000 0.00018 0.00226 D14 3.14086 0.00006 0.00376 0.00000 0.00376 -3.13857 D15 -3.13696 -0.00012 -0.00592 0.00000 -0.00592 3.14030 D16 0.00182 0.00000 -0.00234 0.00000 -0.00234 -0.00052 D17 -2.09036 0.00001 -0.02263 0.00000 -0.02263 -2.11299 D18 0.01439 -0.00008 -0.02253 0.00000 -0.02253 -0.00814 D19 2.11808 -0.00008 -0.02299 0.00000 -0.02299 2.09509 D20 1.04859 0.00007 -0.01631 0.00000 -0.01631 1.03228 D21 -3.12985 -0.00002 -0.01621 0.00000 -0.01621 3.13713 D22 -1.02616 -0.00003 -0.01667 0.00000 -0.01667 -1.04283 D23 -0.00172 0.00005 -0.00057 0.00000 -0.00057 -0.00230 D24 3.13710 0.00010 0.00551 0.00000 0.00551 -3.14058 D25 -3.14037 -0.00009 -0.00433 0.00000 -0.00433 3.13849 D26 -0.00154 -0.00003 0.00176 0.00000 0.00176 0.00021 D27 -3.12519 -0.00018 -0.01790 0.00000 -0.01790 3.14010 D28 0.01359 -0.00005 -0.01432 0.00000 -0.01432 -0.00073 D29 -0.00064 0.00001 0.00088 0.00000 0.00088 0.00024 D30 -3.13521 -0.00010 -0.00362 0.00000 -0.00362 -3.13883 D31 -3.13945 -0.00004 -0.00525 0.00000 -0.00525 3.13849 D32 0.00917 -0.00015 -0.00974 0.00000 -0.00975 -0.00057 D33 3.13555 -0.00002 0.00946 0.00000 0.00946 -3.13818 D34 1.04924 -0.00012 0.00906 0.00000 0.00906 1.05830 D35 -1.06189 0.00010 0.01139 0.00000 0.01139 -1.05049 D36 -0.00890 0.00004 0.01573 0.00000 0.01573 0.00683 D37 -2.09522 -0.00007 0.01534 0.00000 0.01534 -2.07988 D38 2.07685 0.00016 0.01767 0.00000 0.01767 2.09452 Item Value Threshold Converged? Maximum Force 0.009492 0.000450 NO RMS Force 0.001322 0.000300 NO Maximum Displacement 0.321976 0.001800 NO RMS Displacement 0.046025 0.001200 NO Predicted change in Energy=-8.324873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.764711 5.062645 -0.167941 2 17 0 4.405535 4.017533 1.216761 3 6 0 1.334110 5.974955 -1.340247 4 6 0 0.611640 5.254443 -2.289634 5 6 0 -0.372551 5.847347 -3.070823 6 6 0 -0.631880 7.205275 -2.885500 7 6 0 0.069823 7.962826 -1.948211 8 6 0 1.046597 7.328094 -1.187833 9 1 0 1.584971 7.923483 -0.460317 10 6 0 -0.231256 9.424801 -1.768346 11 1 0 0.408929 9.857243 -1.002490 12 1 0 -1.266708 9.590569 -1.458790 13 1 0 -0.065298 9.990400 -2.689159 14 1 0 0.805167 4.198789 -2.438307 15 6 0 -1.150281 5.064607 -4.088778 16 1 0 -1.027373 5.484621 -5.088249 17 1 0 -0.822309 4.026698 -4.109456 18 1 0 -2.218738 5.083236 -3.867577 19 8 0 -1.605362 7.753624 -3.665275 20 1 0 -1.709247 8.684335 -3.463669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.387879 0.000000 3 C 2.062336 4.450107 0.000000 4 C 3.028875 5.312099 1.393713 0.000000 5 C 4.345675 6.675456 2.433900 1.389396 0.000000 6 C 4.849002 7.236422 2.786864 2.388963 1.394835 7 C 4.340832 6.661890 2.433037 2.783068 2.435406 8 C 3.020654 5.293803 1.391717 2.388133 2.784285 9 H 3.108321 5.101433 2.152665 3.378986 3.867424 10 C 5.528609 7.723292 3.812489 4.286502 3.809802 11 H 5.406880 7.416209 4.005271 4.783680 4.579081 12 H 6.198445 8.389973 4.455443 4.797966 4.172515 13 H 6.216772 8.421384 4.461132 4.800745 4.171925 14 H 3.120997 5.133715 2.154132 1.083496 2.122461 15 C 5.540769 7.753206 3.815148 2.525336 1.501259 16 H 6.226346 8.451153 4.456966 3.251398 2.151829 17 H 5.429128 7.463178 4.014270 2.622083 2.143782 18 H 6.206649 8.418267 4.450313 3.245035 2.151067 19 O 6.210495 8.597880 4.148483 3.612947 2.346718 20 H 6.632855 9.004223 4.594745 4.304536 3.160631 6 7 8 9 10 6 C 0.000000 7 C 1.394554 0.000000 8 C 2.390490 1.391095 0.000000 9 H 3.363296 2.123923 1.083335 0.000000 10 C 2.516908 1.503454 2.523110 2.695102 0.000000 11 H 3.414959 2.144341 2.614874 2.327328 1.087832 12 H 2.850988 2.162267 3.247090 3.450826 1.093373 13 H 2.848945 2.162943 3.252409 3.458796 1.093317 14 H 3.362150 3.866381 3.378539 4.288809 5.369751 15 C 2.509796 3.803991 4.285455 5.368473 5.023973 16 H 2.822972 4.147912 4.786751 5.847233 5.213500 17 H 3.411405 4.578207 4.788309 5.856290 5.913514 18 H 2.825888 4.148918 4.783600 5.843340 5.215942 19 O 1.362498 2.407970 3.653995 4.525354 2.877384 20 H 1.919015 2.445870 3.822760 4.522266 2.367883 11 12 13 14 15 11 H 0.000000 12 H 1.757010 0.000000 13 H 1.757122 1.765520 0.000000 14 H 5.851212 5.858619 5.862030 0.000000 15 C 5.909794 5.235907 5.234459 2.701384 0.000000 16 H 6.154366 5.485350 5.194542 3.468971 1.091082 17 H 6.720449 6.179011 6.177058 2.339024 1.088691 18 H 6.156664 5.198526 5.486915 3.459633 1.091273 19 O 3.946265 2.890956 2.885787 4.466873 2.759939 20 H 3.452505 2.244247 2.237910 5.243451 3.715593 16 17 18 19 20 16 H 0.000000 17 H 1.767943 0.000000 18 H 1.752284 1.767708 0.000000 19 O 2.739946 3.834116 2.747386 0.000000 20 H 3.652723 4.785110 3.659322 0.957946 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450719 0.004625 0.008233 2 17 0 3.838054 -0.020199 -0.036254 3 6 0 -0.611558 0.009213 0.023226 4 6 0 -1.331069 1.202820 0.016610 5 6 0 -2.720218 1.224518 0.001907 6 6 0 -3.398261 0.005604 -0.006505 7 6 0 -2.716454 -1.210885 0.002180 8 6 0 -1.325671 -1.185307 0.016848 9 1 0 -0.804115 -2.134821 0.020861 10 6 0 -3.472785 -2.510200 -0.008525 11 1 0 -2.786428 -3.354083 0.003846 12 1 0 -4.095160 -2.609863 -0.901936 13 1 0 -4.125188 -2.608101 0.863328 14 1 0 -0.812185 2.153980 0.020717 15 6 0 -3.489334 2.513745 -0.009561 16 1 0 -4.151587 2.586366 0.854504 17 1 0 -2.812431 3.366316 0.003642 18 1 0 -4.119310 2.588605 -0.897482 19 8 0 -4.759411 0.063450 -0.024557 20 1 0 -5.130609 -0.819634 -0.030404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7767121 0.2468659 0.2173471 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.8562956870 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.8432312521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450719 0.004625 0.008233 2 Cl 2 1.9735 1.100 3.838054 -0.020199 -0.036254 3 C 3 1.9255 1.100 -0.611558 0.009213 0.023226 4 C 4 1.9255 1.100 -1.331069 1.202820 0.016610 5 C 5 1.9255 1.100 -2.720218 1.224518 0.001907 6 C 6 1.9255 1.100 -3.398261 0.005604 -0.006505 7 C 7 1.9255 1.100 -2.716454 -1.210885 0.002180 8 C 8 1.9255 1.100 -1.325671 -1.185307 0.016848 9 H 9 1.4430 1.100 -0.804115 -2.134821 0.020861 10 C 10 1.9255 1.100 -3.472785 -2.510200 -0.008525 11 H 11 1.4430 1.100 -2.786428 -3.354083 0.003846 12 H 12 1.4430 1.100 -4.095160 -2.609863 -0.901936 13 H 13 1.4430 1.100 -4.125188 -2.608101 0.863328 14 H 14 1.4430 1.100 -0.812185 2.153980 0.020717 15 C 15 1.9255 1.100 -3.489334 2.513745 -0.009561 16 H 16 1.4430 1.100 -4.151587 2.586366 0.854504 17 H 17 1.4430 1.100 -2.812431 3.366316 0.003642 18 H 18 1.4430 1.100 -4.119310 2.588605 -0.897482 19 O 19 1.7500 1.100 -4.759411 0.063450 -0.024557 20 H 20 1.4430 1.100 -5.130609 -0.819634 -0.030404 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21847 LenP2D= 43346. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.67D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 -0.000003 -0.000148 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000669 0.000072 0.003888 Ang= -0.45 deg. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9366867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1732. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1076 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1732. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-15 for 1750 1638. Error on total polarization charges = 0.02536 SCF Done: E(RwB97XD) = -999.354125664 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21847 LenP2D= 43346. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.000114132 -0.000029983 0.000003346 2 17 0.000009416 0.000033870 0.000082229 3 6 0.000033748 -0.000070874 -0.000012795 4 6 -0.000011823 0.000078163 0.000032327 5 6 -0.000036117 0.000060773 -0.000011917 6 6 0.000093315 -0.000123012 -0.000021796 7 6 -0.000043544 -0.000076969 -0.000077871 8 6 -0.000000950 -0.000030030 0.000043023 9 1 0.000041030 0.000069198 0.000059755 10 6 -0.000023912 -0.000051602 -0.000019137 11 1 0.000078699 0.000063270 0.000079938 12 1 -0.000092632 0.000028526 -0.000014177 13 1 0.000026896 0.000043873 -0.000077170 14 1 0.000000508 -0.000010403 0.000011272 15 6 0.000003408 0.000032825 0.000093450 16 1 0.000028343 0.000013375 -0.000040440 17 1 0.000014653 -0.000005925 -0.000002817 18 1 0.000013284 -0.000008071 -0.000035400 19 8 -0.000023911 0.000008970 -0.000055430 20 1 0.000003723 -0.000025974 -0.000036390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123012 RMS 0.000050040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198316 RMS 0.000042485 Search for a local minimum. Step number 38 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 31 30 33 32 35 34 37 36 38 ITU= 0 -1 0 -1 0 -1 0 0 1 1 -1 -1 0 0 0 1 1 1 -1 1 ITU= 1 0 -1 1 1 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.00237 0.00584 0.00697 0.01342 Eigenvalues --- 0.01420 0.01624 0.01989 0.02053 0.02139 Eigenvalues --- 0.02194 0.02244 0.03291 0.06039 0.06765 Eigenvalues --- 0.06926 0.07060 0.07469 0.08669 0.11760 Eigenvalues --- 0.14477 0.15767 0.15903 0.15996 0.16009 Eigenvalues --- 0.16019 0.16154 0.16295 0.17934 0.18861 Eigenvalues --- 0.21412 0.23554 0.23959 0.24846 0.25761 Eigenvalues --- 0.27112 0.28617 0.30739 0.34066 0.37203 Eigenvalues --- 0.37266 0.37383 0.37757 0.41378 0.42204 Eigenvalues --- 0.44043 0.44917 0.46404 0.48335 0.51035 Eigenvalues --- 0.51379 0.54482 0.55592 0.57586 RFO step: Lambda=-8.08377371D-06 EMin= 4.90624977D-04 Quartic linear search produced a step of -0.73491. Iteration 1 RMS(Cart)= 0.01140756 RMS(Int)= 0.00008102 Iteration 2 RMS(Cart)= 0.00008937 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51244 0.00004 0.00001 -0.00188 -0.00187 4.51057 R2 3.89725 -0.00003 -0.00002 0.00008 0.00006 3.89731 R3 2.63374 -0.00002 0.00001 -0.00036 -0.00035 2.63339 R4 2.62996 0.00003 -0.00001 0.00040 0.00039 2.63035 R5 2.62558 0.00001 -0.00004 -0.00008 -0.00011 2.62547 R6 2.04751 0.00001 0.00001 0.00025 0.00025 2.04777 R7 2.63586 -0.00015 -0.00005 -0.00097 -0.00102 2.63483 R8 2.83697 -0.00005 -0.00003 -0.00054 -0.00057 2.83639 R9 2.63533 0.00001 0.00002 -0.00036 -0.00034 2.63498 R10 2.57475 0.00006 0.00002 0.00058 0.00060 2.57535 R11 2.62879 0.00007 0.00006 0.00059 0.00065 2.62944 R12 2.84112 0.00008 0.00002 0.00145 0.00147 2.84258 R13 2.04721 0.00010 0.00006 0.00095 0.00101 2.04821 R14 2.05570 0.00014 0.00007 0.00169 0.00176 2.05746 R15 2.06618 0.00009 0.00005 0.00136 0.00140 2.06758 R16 2.06607 0.00008 0.00006 0.00077 0.00083 2.06690 R17 2.06185 0.00004 0.00002 0.00034 0.00036 2.06220 R18 2.05733 0.00000 0.00001 0.00017 0.00018 2.05750 R19 2.06221 0.00000 0.00000 0.00023 0.00023 2.06244 R20 1.81025 -0.00002 -0.00001 -0.00009 -0.00010 1.81015 A1 2.11544 0.00008 -0.00073 0.00620 0.00546 2.12090 A2 2.10733 -0.00005 0.00074 -0.00581 -0.00507 2.10225 A3 2.06026 -0.00002 -0.00001 -0.00041 -0.00042 2.05984 A4 2.12891 0.00002 0.00007 0.00054 0.00061 2.12952 A5 2.09968 -0.00001 -0.00003 -0.00024 -0.00027 2.09941 A6 2.05459 -0.00001 -0.00004 -0.00030 -0.00034 2.05425 A7 2.06285 0.00002 -0.00004 -0.00007 -0.00010 2.06275 A8 2.12435 0.00005 -0.00002 0.00050 0.00048 2.12483 A9 2.09597 -0.00007 0.00006 -0.00044 -0.00038 2.09559 A10 2.12304 0.00001 0.00000 0.00007 0.00007 2.12311 A11 2.03600 -0.00006 -0.00003 -0.00018 -0.00021 2.03579 A12 2.12415 0.00006 0.00004 0.00011 0.00014 2.12429 A13 2.06329 0.00001 0.00005 0.00021 0.00025 2.06354 A14 2.10351 0.00003 -0.00006 0.00088 0.00082 2.10433 A15 2.11638 -0.00004 0.00002 -0.00109 -0.00108 2.11530 A16 2.12802 -0.00004 -0.00006 -0.00034 -0.00040 2.12762 A17 2.10045 0.00003 0.00005 0.00043 0.00048 2.10093 A18 2.05472 0.00001 0.00002 -0.00009 -0.00007 2.05464 A19 1.93150 0.00000 0.00006 -0.00056 -0.00050 1.93100 A20 1.95083 0.00001 -0.00001 -0.00002 -0.00003 1.95080 A21 1.95185 0.00000 0.00004 -0.00013 -0.00009 1.95175 A22 1.87311 0.00000 -0.00002 0.00069 0.00067 1.87378 A23 1.87335 -0.00001 -0.00001 -0.00013 -0.00014 1.87321 A24 1.87944 -0.00001 -0.00006 0.00019 0.00013 1.87957 A25 1.94128 -0.00002 0.00003 -0.00058 -0.00055 1.94073 A26 1.93252 0.00000 0.00001 -0.00002 -0.00001 1.93250 A27 1.94000 0.00003 0.00003 0.00047 0.00050 1.94050 A28 1.89195 0.00000 -0.00002 0.00051 0.00050 1.89245 A29 1.86440 -0.00001 -0.00002 -0.00010 -0.00012 1.86428 A30 1.89134 -0.00001 -0.00003 -0.00028 -0.00031 1.89103 A31 1.92629 0.00002 0.00006 0.00000 0.00006 1.92635 A32 3.14967 0.00020 -0.00165 0.01565 0.01401 3.16368 A33 3.12489 0.00006 0.00027 0.00571 0.00598 3.13087 D1 3.12070 0.00000 -0.00047 -0.00239 -0.00286 3.11784 D2 -0.01854 0.00000 -0.00048 -0.00245 -0.00293 -0.02147 D3 -0.00179 0.00000 0.00001 -0.00082 -0.00081 -0.00260 D4 -3.14104 0.00000 0.00000 -0.00088 -0.00088 3.14127 D5 -3.12084 0.00000 0.00047 0.00165 0.00212 -3.11872 D6 0.01816 0.00001 0.00060 0.00280 0.00340 0.02156 D7 0.00175 0.00000 -0.00002 0.00023 0.00021 0.00196 D8 3.14075 0.00001 0.00011 0.00137 0.00148 -3.14095 D9 -0.00016 0.00000 0.00000 0.00039 0.00039 0.00023 D10 -3.13814 0.00000 0.00017 0.00218 0.00236 -3.13579 D11 3.13914 0.00000 0.00001 0.00045 0.00046 3.13960 D12 0.00116 0.00000 0.00018 0.00224 0.00242 0.00359 D13 0.00226 -0.00001 0.00000 0.00065 0.00065 0.00291 D14 -3.13857 0.00000 0.00010 0.00118 0.00129 -3.13728 D15 3.14030 -0.00001 -0.00017 -0.00111 -0.00128 3.13902 D16 -0.00052 0.00000 -0.00007 -0.00058 -0.00065 -0.00117 D17 -2.11299 0.00000 -0.00063 -0.01583 -0.01647 -2.12946 D18 -0.00814 -0.00001 -0.00063 -0.01558 -0.01621 -0.02435 D19 2.09509 0.00001 -0.00064 -0.01564 -0.01628 2.07881 D20 1.03228 0.00000 -0.00046 -0.01400 -0.01446 1.01782 D21 3.13713 -0.00001 -0.00045 -0.01375 -0.01421 3.12292 D22 -1.04283 0.00000 -0.00047 -0.01381 -0.01428 -1.05710 D23 -0.00230 0.00001 -0.00002 -0.00120 -0.00122 -0.00352 D24 -3.14058 0.00001 0.00015 0.00046 0.00061 -3.13996 D25 3.13849 0.00000 -0.00012 -0.00176 -0.00189 3.13660 D26 0.00021 0.00000 0.00005 -0.00010 -0.00005 0.00016 D27 3.14010 -0.00001 -0.00050 -0.00583 -0.00633 3.13376 D28 -0.00073 0.00000 -0.00040 -0.00530 -0.00570 -0.00643 D29 0.00024 0.00000 0.00003 0.00075 0.00078 0.00102 D30 -3.13883 -0.00001 -0.00010 -0.00036 -0.00047 -3.13929 D31 3.13849 0.00000 -0.00015 -0.00092 -0.00106 3.13743 D32 -0.00057 -0.00001 -0.00027 -0.00203 -0.00231 -0.00288 D33 -3.13818 0.00000 0.00026 0.01083 0.01110 -3.12708 D34 1.05830 -0.00001 0.00025 0.01035 0.01060 1.06890 D35 -1.05049 -0.00001 0.00032 0.01020 0.01052 -1.03997 D36 0.00683 0.00000 0.00044 0.01254 0.01298 0.01981 D37 -2.07988 -0.00001 0.00043 0.01206 0.01248 -2.06739 D38 2.09452 -0.00001 0.00049 0.01191 0.01241 2.10692 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.062514 0.001800 NO RMS Displacement 0.011414 0.001200 NO Predicted change in Energy=-8.931889D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.759318 5.059569 -0.163300 2 17 0 4.407733 4.050614 1.237405 3 6 0 1.332401 5.968190 -1.342993 4 6 0 0.609260 5.251111 -2.294197 5 6 0 -0.373539 5.846691 -3.074997 6 6 0 -0.630607 7.204236 -2.887795 7 6 0 0.072275 7.959340 -1.949686 8 6 0 1.047457 7.321894 -1.188909 9 1 0 1.587221 7.916150 -0.460703 10 6 0 -0.226382 9.422170 -1.766273 11 1 0 0.423455 9.854267 -1.007058 12 1 0 -1.259022 9.588399 -1.445161 13 1 0 -0.070123 9.987967 -2.689181 14 1 0 0.801255 4.195325 -2.444890 15 6 0 -1.153913 5.066867 -4.092719 16 1 0 -1.043067 5.497250 -5.089390 17 1 0 -0.817880 4.031753 -4.125462 18 1 0 -2.220679 5.074641 -3.862309 19 8 0 -1.604132 7.754913 -3.666430 20 1 0 -1.710549 8.684177 -3.459793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.386889 0.000000 3 C 2.062367 4.448957 0.000000 4 C 3.033176 5.323702 1.393529 0.000000 5 C 4.348831 6.684555 2.434098 1.389338 0.000000 6 C 4.849130 7.235156 2.787046 2.388373 1.394294 7 C 4.338207 6.650705 2.433243 2.782363 2.434822 8 C 3.016696 5.280126 1.391923 2.387848 2.784382 9 H 3.101985 5.077522 2.153583 3.379429 3.868046 10 C 5.524148 7.703942 3.812997 4.286576 3.810310 11 H 5.399751 7.388808 4.005076 4.783335 4.579545 12 H 6.188741 8.365126 4.453294 4.798271 4.176221 13 H 6.218916 8.409604 4.465188 4.801601 4.170261 14 H 3.128352 5.156251 2.153914 1.083631 2.122307 15 C 5.545607 7.770128 3.815119 2.525353 1.500955 16 H 6.238274 8.475395 4.460956 3.256360 2.151315 17 H 5.436128 7.487839 4.014428 2.622423 2.143576 18 H 6.203488 8.425649 4.446320 3.240166 2.151243 19 O 6.210998 8.597206 4.148972 3.612638 2.346372 20 H 6.632070 8.998163 4.595320 4.304192 3.160219 6 7 8 9 10 6 C 0.000000 7 C 1.394373 0.000000 8 C 2.390807 1.391437 0.000000 9 H 3.363980 2.124617 1.083868 0.000000 10 C 2.518023 1.504230 2.523326 2.694767 0.000000 11 H 3.416268 2.145373 2.614453 2.325759 1.088762 12 H 2.856630 2.163500 3.243848 3.444804 1.094116 13 H 2.846533 2.163899 3.256954 3.464871 1.093756 14 H 3.361538 3.865805 3.378393 4.289439 5.369960 15 C 2.508792 3.802963 4.285240 5.368777 5.024075 16 H 2.816193 4.142900 4.786791 5.847584 5.207214 17 H 3.410505 4.577371 4.788304 5.856921 5.913733 18 H 2.830756 4.151778 4.783088 5.843390 5.222222 19 O 1.362816 2.408182 3.654660 4.526303 2.878982 20 H 1.919292 2.446278 3.823522 4.523239 2.369682 11 12 13 14 15 11 H 0.000000 12 H 1.758791 0.000000 13 H 1.758133 1.766556 0.000000 14 H 5.850959 5.859134 5.862907 0.000000 15 C 5.910042 5.240693 5.230845 2.701408 0.000000 16 H 6.148148 5.483114 5.184029 3.477055 1.091270 17 H 6.720643 6.185058 6.172401 2.339375 1.088784 18 H 6.163500 5.209741 5.490163 3.451718 1.091394 19 O 3.948500 2.900829 2.880057 4.466398 2.758625 20 H 3.455284 2.253938 2.232646 5.242993 3.714212 16 17 18 19 20 16 H 0.000000 17 H 1.768488 0.000000 18 H 1.752454 1.767685 0.000000 19 O 2.727022 3.832861 2.757237 0.000000 20 H 3.641101 4.783829 3.667561 0.957891 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450944 0.013373 0.006585 2 17 0 3.836839 -0.043463 -0.032309 3 6 0 -0.611334 0.016854 0.025476 4 6 0 -1.337916 1.205955 0.019261 5 6 0 -2.727097 1.220146 0.003876 6 6 0 -3.398147 -0.002009 -0.005179 7 6 0 -2.709835 -1.214615 0.004306 8 6 0 -1.318862 -1.181817 0.018965 9 1 0 -0.792209 -2.129119 0.024049 10 6 0 -3.458386 -2.519311 -0.007910 11 1 0 -2.766029 -3.359216 0.016691 12 1 0 -4.070863 -2.627382 -0.908066 13 1 0 -4.119722 -2.616847 0.857783 14 1 0 -0.824448 2.160198 0.024304 15 6 0 -3.503595 2.504560 -0.010158 16 1 0 -4.178715 2.566831 0.844948 17 1 0 -2.832051 3.361102 0.018401 18 1 0 -4.121408 2.582114 -0.906502 19 8 0 -4.759871 0.048639 -0.025463 20 1 0 -5.126326 -0.836305 -0.037275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7763852 0.2468866 0.2173570 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.8786645570 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.8655989327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450944 0.013373 0.006585 2 Cl 2 1.9735 1.100 3.836839 -0.043463 -0.032309 3 C 3 1.9255 1.100 -0.611334 0.016854 0.025476 4 C 4 1.9255 1.100 -1.337916 1.205955 0.019261 5 C 5 1.9255 1.100 -2.727097 1.220146 0.003876 6 C 6 1.9255 1.100 -3.398147 -0.002009 -0.005179 7 C 7 1.9255 1.100 -2.709835 -1.214615 0.004306 8 C 8 1.9255 1.100 -1.318862 -1.181817 0.018965 9 H 9 1.4430 1.100 -0.792209 -2.129119 0.024049 10 C 10 1.9255 1.100 -3.458386 -2.519311 -0.007910 11 H 11 1.4430 1.100 -2.766029 -3.359216 0.016691 12 H 12 1.4430 1.100 -4.070863 -2.627382 -0.908066 13 H 13 1.4430 1.100 -4.119722 -2.616847 0.857783 14 H 14 1.4430 1.100 -0.824448 2.160198 0.024304 15 C 15 1.9255 1.100 -3.503595 2.504560 -0.010158 16 H 16 1.4430 1.100 -4.178715 2.566831 0.844948 17 H 17 1.4430 1.100 -2.832051 3.361102 0.018401 18 H 18 1.4430 1.100 -4.121408 2.582114 -0.906502 19 O 19 1.7500 1.100 -4.759871 0.048639 -0.025463 20 H 20 1.4430 1.100 -5.126326 -0.836305 -0.037275 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21850 LenP2D= 43353. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.66D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 0.000036 -0.000804 Ang= 0.09 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9303363. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1717. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1732 1680. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1717. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 989 245. Error on total polarization charges = 0.02536 SCF Done: E(RwB97XD) = -999.354110801 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21850 LenP2D= 43353. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.000295288 0.000118833 0.000183894 2 17 -0.000337099 -0.000073723 -0.000134128 3 6 -0.000027858 0.000139620 0.000089614 4 6 0.000132924 -0.000337466 -0.000000170 5 6 0.000021985 -0.000149713 0.000099363 6 6 -0.000231195 0.000345412 -0.000054247 7 6 0.000149647 0.000356277 0.000363667 8 6 -0.000065421 0.000175778 -0.000120290 9 1 -0.000185217 -0.000153413 -0.000147132 10 6 0.000025781 -0.000022739 0.000092190 11 1 -0.000341344 -0.000169340 -0.000326496 12 1 0.000364719 -0.000049081 -0.000166264 13 1 -0.000009992 -0.000084683 0.000190735 14 1 -0.000024753 0.000052681 0.000064587 15 6 0.000063467 -0.000070856 -0.000225387 16 1 0.000003388 -0.000120965 0.000073530 17 1 -0.000022244 0.000042249 -0.000011203 18 1 0.000064321 0.000040355 -0.000007767 19 8 0.000079432 -0.000075687 0.000075589 20 1 0.000044170 0.000036465 -0.000040086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364719 RMS 0.000165215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000907277 RMS 0.000158536 Search for a local minimum. Step number 39 out of a maximum of 101 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 19 20 21 22 23 24 25 26 27 28 29 31 30 33 32 35 34 37 36 38 39 DE= 1.49D-05 DEPred=-8.93D-07 R=-1.66D+01 Trust test=-1.66D+01 RLast= 5.18D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 1 1 -1 -1 0 0 0 1 1 1 -1 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00083 0.00139 0.00556 0.01144 0.01344 Eigenvalues --- 0.01590 0.01973 0.02066 0.02082 0.02193 Eigenvalues --- 0.02234 0.03280 0.05671 0.06647 0.06803 Eigenvalues --- 0.06920 0.06990 0.08053 0.09168 0.10815 Eigenvalues --- 0.14533 0.15741 0.15908 0.15981 0.16020 Eigenvalues --- 0.16027 0.16113 0.16267 0.17750 0.18342 Eigenvalues --- 0.20455 0.23477 0.24343 0.24927 0.25760 Eigenvalues --- 0.27009 0.28727 0.31264 0.36995 0.37178 Eigenvalues --- 0.37291 0.37645 0.38859 0.42095 0.42696 Eigenvalues --- 0.44343 0.45218 0.46537 0.48164 0.51071 Eigenvalues --- 0.51432 0.54855 0.55546 0.58290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 RFO step: Lambda=-6.16055716D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.16187 0.83813 Iteration 1 RMS(Cart)= 0.01154443 RMS(Int)= 0.00008110 Iteration 2 RMS(Cart)= 0.00008701 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51057 -0.00028 0.00157 0.00115 0.00272 4.51329 R2 3.89731 -0.00002 -0.00005 -0.00031 -0.00036 3.89695 R3 2.63339 0.00001 0.00029 -0.00010 0.00019 2.63358 R4 2.63035 0.00004 -0.00033 0.00016 -0.00016 2.63019 R5 2.62547 0.00002 0.00009 0.00004 0.00013 2.62560 R6 2.04777 -0.00006 -0.00021 -0.00005 -0.00027 2.04750 R7 2.63483 0.00033 0.00086 -0.00037 0.00048 2.63532 R8 2.83639 0.00012 0.00048 -0.00014 0.00034 2.83673 R9 2.63498 0.00007 0.00029 0.00003 0.00032 2.63530 R10 2.57535 -0.00013 -0.00050 0.00026 -0.00025 2.57510 R11 2.62944 -0.00017 -0.00054 0.00014 -0.00040 2.62904 R12 2.84258 -0.00035 -0.00123 0.00008 -0.00115 2.84143 R13 2.04821 -0.00028 -0.00085 0.00009 -0.00075 2.04746 R14 2.05746 -0.00049 -0.00147 0.00013 -0.00134 2.05612 R15 2.06758 -0.00039 -0.00118 0.00005 -0.00112 2.06646 R16 2.06690 -0.00022 -0.00070 0.00006 -0.00064 2.06626 R17 2.06220 -0.00012 -0.00030 0.00016 -0.00014 2.06206 R18 2.05750 -0.00006 -0.00015 -0.00002 -0.00017 2.05734 R19 2.06244 -0.00005 -0.00019 -0.00011 -0.00030 2.06214 R20 1.81015 0.00003 0.00009 -0.00001 0.00007 1.81022 A1 2.12090 -0.00045 -0.00458 -0.00029 -0.00487 2.11603 A2 2.10225 0.00037 0.00425 0.00016 0.00441 2.10667 A3 2.05984 0.00008 0.00035 0.00014 0.00049 2.06033 A4 2.12952 -0.00008 -0.00051 -0.00009 -0.00060 2.12892 A5 2.09941 0.00002 0.00023 0.00000 0.00022 2.09963 A6 2.05425 0.00006 0.00028 0.00009 0.00037 2.05463 A7 2.06275 -0.00001 0.00009 0.00007 0.00015 2.06290 A8 2.12483 -0.00008 -0.00040 0.00027 -0.00014 2.12470 A9 2.09559 0.00009 0.00032 -0.00033 -0.00001 2.09558 A10 2.12311 -0.00002 -0.00006 0.00010 0.00004 2.12314 A11 2.03579 0.00004 0.00018 -0.00029 -0.00011 2.03568 A12 2.12429 -0.00002 -0.00012 0.00019 0.00007 2.12436 A13 2.06354 -0.00003 -0.00021 0.00000 -0.00021 2.06333 A14 2.10433 -0.00014 -0.00069 -0.00004 -0.00073 2.10361 A15 2.11530 0.00017 0.00090 0.00004 0.00095 2.11625 A16 2.12762 0.00007 0.00034 -0.00021 0.00013 2.12774 A17 2.10093 -0.00003 -0.00040 0.00017 -0.00023 2.10069 A18 2.05464 -0.00004 0.00006 0.00004 0.00010 2.05475 A19 1.93100 0.00004 0.00042 0.00011 0.00052 1.93153 A20 1.95080 -0.00002 0.00002 0.00021 0.00023 1.95103 A21 1.95175 0.00004 0.00008 -0.00032 -0.00025 1.95151 A22 1.87378 -0.00002 -0.00056 -0.00017 -0.00074 1.87304 A23 1.87321 -0.00003 0.00012 0.00037 0.00049 1.87370 A24 1.87957 -0.00002 -0.00011 -0.00018 -0.00029 1.87928 A25 1.94073 0.00010 0.00046 -0.00027 0.00019 1.94093 A26 1.93250 0.00003 0.00001 0.00003 0.00004 1.93254 A27 1.94050 -0.00008 -0.00042 0.00024 -0.00018 1.94032 A28 1.89245 -0.00005 -0.00042 -0.00015 -0.00057 1.89188 A29 1.86428 -0.00001 0.00010 -0.00014 -0.00004 1.86424 A30 1.89103 0.00001 0.00026 0.00029 0.00055 1.89158 A31 1.92635 -0.00001 -0.00005 0.00023 0.00018 1.92653 A32 3.16368 -0.00091 -0.01174 -0.00004 -0.01178 3.15190 A33 3.13087 -0.00024 -0.00501 0.00094 -0.00408 3.12679 D1 3.11784 -0.00002 0.00240 0.00064 0.00304 3.12088 D2 -0.02147 -0.00001 0.00246 0.00112 0.00357 -0.01790 D3 -0.00260 0.00001 0.00068 0.00004 0.00072 -0.00188 D4 3.14127 0.00002 0.00074 0.00052 0.00125 -3.14066 D5 -3.11872 0.00003 -0.00178 -0.00074 -0.00252 -3.12124 D6 0.02156 0.00001 -0.00285 -0.00044 -0.00329 0.01827 D7 0.00196 0.00000 -0.00017 -0.00015 -0.00033 0.00163 D8 -3.14095 -0.00003 -0.00124 0.00015 -0.00110 3.14113 D9 0.00023 -0.00001 -0.00032 0.00050 0.00018 0.00041 D10 -3.13579 -0.00002 -0.00198 -0.00012 -0.00210 -3.13788 D11 3.13960 -0.00002 -0.00038 0.00004 -0.00034 3.13926 D12 0.00359 -0.00003 -0.00203 -0.00059 -0.00262 0.00097 D13 0.00291 0.00000 -0.00055 -0.00097 -0.00152 0.00139 D14 -3.13728 0.00000 -0.00108 -0.00097 -0.00205 -3.13933 D15 3.13902 0.00001 0.00107 -0.00035 0.00072 3.13974 D16 -0.00117 0.00001 0.00054 -0.00035 0.00019 -0.00098 D17 -2.12946 0.00002 0.01380 0.00473 0.01853 -2.11093 D18 -0.02435 0.00004 0.01359 0.00438 0.01797 -0.00638 D19 2.07881 0.00001 0.01365 0.00492 0.01857 2.09738 D20 1.01782 0.00001 0.01212 0.00409 0.01621 1.03402 D21 3.12292 0.00003 0.01191 0.00374 0.01565 3.13857 D22 -1.05710 0.00001 0.01196 0.00428 0.01625 -1.04085 D23 -0.00352 0.00000 0.00102 0.00086 0.00189 -0.00163 D24 -3.13996 0.00000 -0.00051 0.00033 -0.00018 -3.14015 D25 3.13660 0.00000 0.00158 0.00087 0.00245 3.13905 D26 0.00016 0.00000 0.00005 0.00033 0.00038 0.00054 D27 3.13376 0.00003 0.00531 -0.00279 0.00252 3.13628 D28 -0.00643 0.00003 0.00478 -0.00279 0.00199 -0.00444 D29 0.00102 0.00000 -0.00065 -0.00029 -0.00094 0.00008 D30 -3.13929 0.00002 0.00039 -0.00058 -0.00019 -3.13948 D31 3.13743 0.00000 0.00089 0.00025 0.00114 3.13857 D32 -0.00288 0.00003 0.00193 -0.00004 0.00189 -0.00099 D33 -3.12708 -0.00004 -0.00930 -0.00614 -0.01544 3.14066 D34 1.06890 -0.00002 -0.00888 -0.00613 -0.01502 1.05388 D35 -1.03997 -0.00001 -0.00882 -0.00582 -0.01463 -1.05460 D36 0.01981 -0.00004 -0.01088 -0.00669 -0.01757 0.00224 D37 -2.06739 -0.00003 -0.01046 -0.00668 -0.01714 -2.08454 D38 2.10692 -0.00002 -0.01040 -0.00636 -0.01676 2.09016 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.052713 0.001800 NO RMS Displacement 0.011544 0.001200 NO Predicted change in Energy=-1.101469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.764500 5.062142 -0.168042 2 17 0 4.409084 4.022719 1.217259 3 6 0 1.333747 5.973862 -1.340339 4 6 0 0.611179 5.253808 -2.289874 5 6 0 -0.372904 5.847121 -3.070908 6 6 0 -0.631494 7.204924 -2.885777 7 6 0 0.069996 7.962172 -1.948106 8 6 0 1.046621 7.327161 -1.187532 9 1 0 1.585329 7.922545 -0.460058 10 6 0 -0.230762 9.424360 -1.768031 11 1 0 0.406352 9.855569 -0.998614 12 1 0 -1.267619 9.590884 -1.463094 13 1 0 -0.060212 9.990518 -2.687782 14 1 0 0.804235 4.198067 -2.438512 15 6 0 -1.151206 5.065228 -4.088893 16 1 0 -1.026334 5.484577 -5.088525 17 1 0 -0.825066 4.026722 -4.108751 18 1 0 -2.219868 5.086120 -3.869074 19 8 0 -1.604458 7.753505 -3.666363 20 1 0 -1.710641 8.683520 -3.462828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.388329 0.000000 3 C 2.062175 4.450389 0.000000 4 C 3.029141 5.314099 1.393628 0.000000 5 C 4.345817 6.677142 2.433843 1.389408 0.000000 6 C 4.848750 7.236627 2.786767 2.388764 1.394550 7 C 4.340410 6.660819 2.433069 2.782970 2.435218 8 C 3.020063 5.292307 1.391837 2.388213 2.784363 9 H 3.107672 5.098591 2.153034 3.379254 3.867635 10 C 5.528155 7.721260 3.812682 4.286571 3.809768 11 H 5.406260 7.413103 4.005556 4.783880 4.579224 12 H 6.200375 8.391288 4.457019 4.798300 4.171491 13 H 6.214256 8.416565 4.460073 4.800575 4.172805 14 H 3.121586 5.137153 2.154023 1.083490 2.122489 15 C 5.541284 7.756217 3.815122 2.525476 1.501134 16 H 6.225755 8.452438 4.456263 3.250715 2.151555 17 H 5.430125 7.467444 4.014465 2.622375 2.143693 18 H 6.208232 8.422862 4.450929 3.246047 2.151155 19 O 6.210433 8.598327 4.148562 3.612791 2.346400 20 H 6.633014 9.004294 4.595161 4.304601 3.160427 6 7 8 9 10 6 C 0.000000 7 C 1.394540 0.000000 8 C 2.390618 1.391226 0.000000 9 H 3.363540 2.124169 1.083469 0.000000 10 C 2.517109 1.503621 2.523278 2.695260 0.000000 11 H 3.415323 2.144673 2.615049 2.327361 1.088052 12 H 2.849823 2.162673 3.249013 3.453802 1.093522 13 H 2.850456 2.162929 3.251046 3.456454 1.093418 14 H 3.361927 3.866276 3.378599 4.289070 5.369814 15 C 2.509160 3.803496 4.285403 5.368550 5.023509 16 H 2.822691 4.147607 4.786440 5.846980 5.213492 17 H 3.410880 4.577913 4.788490 5.856654 5.913261 18 H 2.824736 4.147924 4.783606 5.843477 5.214523 19 O 1.362686 2.408266 3.654394 4.525893 2.877926 20 H 1.919320 2.446506 3.823503 4.523176 2.368801 11 12 13 14 15 11 H 0.000000 12 H 1.757264 0.000000 13 H 1.757607 1.765616 0.000000 14 H 5.851405 5.858881 5.861902 0.000000 15 C 5.909583 5.233539 5.235634 2.701754 0.000000 16 H 6.155122 5.483040 5.196197 3.468236 1.091197 17 H 6.720476 6.176994 6.178270 2.339589 1.088695 18 H 6.155015 5.195038 5.487503 3.461264 1.091236 19 O 3.947013 2.888566 2.889039 4.466605 2.758769 20 H 3.453651 2.240204 2.243403 5.243387 3.714426 16 17 18 19 20 16 H 0.000000 17 H 1.767995 0.000000 18 H 1.752242 1.767836 0.000000 19 O 2.739490 3.833024 2.744953 0.000000 20 H 3.652999 4.784060 3.655904 0.957929 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450651 0.005957 0.007573 2 17 0 3.838437 -0.023680 -0.033849 3 6 0 -0.611465 0.010144 0.022651 4 6 0 -1.331873 1.203111 0.016326 5 6 0 -2.721053 1.223732 0.001900 6 6 0 -3.398080 0.004574 -0.005830 7 6 0 -2.715519 -1.211479 0.002229 8 6 0 -1.324616 -1.185091 0.016378 9 1 0 -0.802416 -2.134405 0.020534 10 6 0 -3.471013 -2.511477 -0.008278 11 1 0 -2.783867 -3.355060 -0.000889 12 1 0 -4.097398 -2.609672 -0.899227 13 1 0 -4.119675 -2.611507 0.866248 14 1 0 -0.813693 2.154651 0.020014 15 6 0 -3.491548 2.511990 -0.009590 16 1 0 -4.152122 2.584578 0.855906 17 1 0 -2.815585 3.365340 0.001572 18 1 0 -4.123620 2.585299 -0.896104 19 8 0 -4.759457 0.061880 -0.022698 20 1 0 -5.130465 -0.821241 -0.031587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7769828 0.2468560 0.2173416 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.8433709565 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.8303058639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450651 0.005957 0.007573 2 Cl 2 1.9735 1.100 3.838437 -0.023680 -0.033849 3 C 3 1.9255 1.100 -0.611465 0.010144 0.022651 4 C 4 1.9255 1.100 -1.331873 1.203111 0.016326 5 C 5 1.9255 1.100 -2.721053 1.223732 0.001900 6 C 6 1.9255 1.100 -3.398080 0.004574 -0.005830 7 C 7 1.9255 1.100 -2.715519 -1.211479 0.002229 8 C 8 1.9255 1.100 -1.324616 -1.185091 0.016378 9 H 9 1.4430 1.100 -0.802416 -2.134405 0.020534 10 C 10 1.9255 1.100 -3.471013 -2.511477 -0.008278 11 H 11 1.4430 1.100 -2.783867 -3.355060 -0.000889 12 H 12 1.4430 1.100 -4.097398 -2.609672 -0.899227 13 H 13 1.4430 1.100 -4.119675 -2.611507 0.866248 14 H 14 1.4430 1.100 -0.813693 2.154651 0.020014 15 C 15 1.9255 1.100 -3.491548 2.511990 -0.009590 16 H 16 1.4430 1.100 -4.152122 2.584578 0.855906 17 H 17 1.4430 1.100 -2.815585 3.365340 0.001572 18 H 18 1.4430 1.100 -4.123620 2.585299 -0.896104 19 O 19 1.7500 1.100 -4.759457 0.061880 -0.022698 20 H 20 1.4430 1.100 -5.130465 -0.821241 -0.031587 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43350. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.67D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 -0.000046 0.000693 Ang= -0.08 deg. ExpMin= 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. 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. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9377472. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 793 257. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-15 for 993 247. Error on total polarization charges = 0.02536 SCF Done: E(RwB97XD) = -999.354125770 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43350. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.000022726 -0.000051322 0.000068695 2 17 -0.000072660 0.000051539 0.000035001 3 6 0.000027211 0.000046192 0.000018776 4 6 -0.000058914 0.000014426 0.000037340 5 6 0.000021515 -0.000064560 -0.000018151 6 6 -0.000053494 0.000106718 -0.000036778 7 6 0.000017212 0.000016230 0.000030374 8 6 -0.000059330 -0.000017980 -0.000039175 9 1 -0.000023507 0.000000315 0.000015310 10 6 0.000001692 -0.000035660 -0.000018469 11 1 -0.000004211 0.000008642 -0.000034404 12 1 -0.000000390 0.000001877 -0.000013695 13 1 0.000014145 0.000016151 -0.000009415 14 1 0.000002033 -0.000013894 0.000004589 15 6 0.000061430 -0.000007603 -0.000045711 16 1 0.000012652 -0.000028932 0.000007000 17 1 0.000001174 -0.000009305 -0.000004283 18 1 0.000010060 -0.000010324 -0.000004761 19 8 0.000035219 -0.000016110 0.000041395 20 1 0.000045436 -0.000006399 -0.000033638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106718 RMS 0.000034435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102754 RMS 0.000024741 Search for a local minimum. Step number 40 out of a maximum of 101 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 19 20 21 22 23 24 25 26 27 28 29 31 30 33 32 35 34 37 36 38 39 40 DE= -1.50D-05 DEPred=-1.10D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 6.04D-02 DXNew= 8.4090D-02 1.8120D-01 Trust test= 1.36D+00 RLast= 6.04D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 0 -1 0 -1 0 0 1 1 -1 -1 0 0 0 1 1 1 ITU= -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00118 0.00186 0.00650 0.01123 0.01351 Eigenvalues --- 0.01589 0.01963 0.02049 0.02115 0.02190 Eigenvalues --- 0.02242 0.03248 0.05493 0.06582 0.06776 Eigenvalues --- 0.06923 0.07020 0.07434 0.08471 0.09762 Eigenvalues --- 0.14729 0.15748 0.15941 0.15984 0.16016 Eigenvalues --- 0.16028 0.16148 0.16269 0.17581 0.18668 Eigenvalues --- 0.21453 0.23457 0.24194 0.25034 0.25743 Eigenvalues --- 0.26967 0.28669 0.31305 0.36910 0.37186 Eigenvalues --- 0.37217 0.37589 0.37940 0.42092 0.42682 Eigenvalues --- 0.44039 0.44905 0.46588 0.48160 0.51062 Eigenvalues --- 0.51354 0.54713 0.55550 0.56752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 RFO step: Lambda=-1.57588925D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.36230 0.12887 0.50883 Iteration 1 RMS(Cart)= 0.00179846 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51329 -0.00005 -0.00078 -0.00047 -0.00126 4.51203 R2 3.89695 0.00002 0.00020 -0.00002 0.00018 3.89712 R3 2.63358 0.00002 0.00006 0.00004 0.00010 2.63367 R4 2.63019 -0.00003 -0.00009 -0.00002 -0.00011 2.63008 R5 2.62560 0.00000 -0.00003 0.00000 -0.00003 2.62557 R6 2.04750 0.00001 0.00004 0.00002 0.00005 2.04755 R7 2.63532 0.00010 0.00021 0.00000 0.00021 2.63553 R8 2.83673 0.00002 0.00008 -0.00006 0.00002 2.83675 R9 2.63530 -0.00001 -0.00003 0.00000 -0.00002 2.63528 R10 2.57510 -0.00007 -0.00015 -0.00007 -0.00022 2.57489 R11 2.62904 -0.00005 -0.00007 0.00001 -0.00007 2.62897 R12 2.84143 -0.00002 -0.00001 -0.00004 -0.00005 2.84138 R13 2.04746 0.00000 -0.00003 0.00007 0.00003 2.04750 R14 2.05612 -0.00001 -0.00004 0.00004 0.00001 2.05613 R15 2.06646 0.00000 0.00000 0.00001 0.00001 2.06647 R16 2.06626 0.00000 -0.00001 0.00009 0.00008 2.06634 R17 2.06206 -0.00002 -0.00009 0.00002 -0.00007 2.06199 R18 2.05734 0.00000 0.00002 -0.00001 0.00001 2.05734 R19 2.06214 0.00000 0.00007 -0.00002 0.00006 2.06219 R20 1.81022 -0.00001 0.00001 -0.00002 -0.00002 1.81021 A1 2.11603 0.00005 0.00032 -0.00008 0.00024 2.11628 A2 2.10667 -0.00004 -0.00023 0.00015 -0.00009 2.10658 A3 2.06033 -0.00001 -0.00010 -0.00007 -0.00017 2.06016 A4 2.12892 0.00001 0.00007 0.00007 0.00014 2.12906 A5 2.09963 0.00000 -0.00001 -0.00001 -0.00001 2.09962 A6 2.05463 -0.00001 -0.00007 -0.00006 -0.00013 2.05450 A7 2.06290 -0.00002 -0.00005 -0.00002 -0.00006 2.06284 A8 2.12470 -0.00002 -0.00016 0.00006 -0.00010 2.12460 A9 2.09558 0.00005 0.00020 -0.00004 0.00016 2.09574 A10 2.12314 -0.00001 -0.00006 -0.00003 -0.00009 2.12305 A11 2.03568 0.00004 0.00018 -0.00005 0.00012 2.03580 A12 2.12436 -0.00003 -0.00012 0.00008 -0.00004 2.12433 A13 2.06333 0.00000 0.00001 0.00003 0.00004 2.06337 A14 2.10361 0.00001 0.00005 0.00000 0.00005 2.10365 A15 2.11625 -0.00001 -0.00006 -0.00003 -0.00008 2.11616 A16 2.12774 0.00004 0.00012 0.00002 0.00015 2.12789 A17 2.10069 -0.00002 -0.00010 0.00002 -0.00008 2.10062 A18 2.05475 -0.00002 -0.00003 -0.00004 -0.00007 2.05467 A19 1.93153 0.00000 -0.00008 0.00003 -0.00005 1.93148 A20 1.95103 -0.00001 -0.00013 0.00003 -0.00010 1.95093 A21 1.95151 0.00002 0.00020 0.00009 0.00030 1.95181 A22 1.87304 0.00000 0.00013 0.00010 0.00023 1.87327 A23 1.87370 -0.00002 -0.00024 -0.00022 -0.00046 1.87324 A24 1.87928 0.00000 0.00012 -0.00005 0.00008 1.87935 A25 1.94093 0.00002 0.00016 0.00004 0.00020 1.94112 A26 1.93254 0.00002 -0.00002 0.00007 0.00005 1.93259 A27 1.94032 -0.00002 -0.00014 0.00006 -0.00008 1.94024 A28 1.89188 -0.00001 0.00011 -0.00010 0.00001 1.89189 A29 1.86424 0.00000 0.00009 -0.00006 0.00003 1.86426 A30 1.89158 -0.00001 -0.00019 -0.00002 -0.00021 1.89137 A31 1.92653 -0.00003 -0.00014 -0.00002 -0.00017 1.92636 A32 3.15190 0.00010 0.00039 0.00040 0.00079 3.15269 A33 3.12679 0.00000 -0.00044 0.00014 -0.00030 3.12649 D1 3.12088 0.00000 -0.00048 -0.00018 -0.00066 3.12022 D2 -0.01790 -0.00001 -0.00079 -0.00028 -0.00107 -0.01897 D3 -0.00188 0.00001 -0.00005 0.00020 0.00015 -0.00173 D4 -3.14066 0.00000 -0.00035 0.00009 -0.00026 -3.14092 D5 -3.12124 0.00000 0.00053 0.00031 0.00084 -3.12040 D6 0.01827 0.00000 0.00037 0.00023 0.00060 0.01886 D7 0.00163 0.00000 0.00010 -0.00007 0.00003 0.00166 D8 3.14113 -0.00001 -0.00005 -0.00015 -0.00021 3.14093 D9 0.00041 -0.00001 -0.00031 -0.00014 -0.00045 -0.00004 D10 -3.13788 -0.00001 0.00014 -0.00043 -0.00029 -3.13817 D11 3.13926 0.00000 -0.00001 -0.00004 -0.00005 3.13921 D12 0.00097 0.00000 0.00044 -0.00032 0.00011 0.00108 D13 0.00139 0.00001 0.00063 -0.00006 0.00058 0.00197 D14 -3.13933 0.00000 0.00065 0.00007 0.00072 -3.13861 D15 3.13974 0.00001 0.00019 0.00023 0.00042 3.14016 D16 -0.00098 0.00000 0.00021 0.00035 0.00056 -0.00042 D17 -2.11093 -0.00001 -0.00344 0.00102 -0.00242 -2.11335 D18 -0.00638 0.00000 -0.00321 0.00097 -0.00224 -0.00863 D19 2.09738 -0.00001 -0.00356 0.00103 -0.00253 2.09485 D20 1.03402 -0.00001 -0.00298 0.00072 -0.00225 1.03177 D21 3.13857 0.00000 -0.00275 0.00067 -0.00208 3.13649 D22 -1.04085 -0.00001 -0.00310 0.00074 -0.00236 -1.04322 D23 -0.00163 0.00000 -0.00058 0.00018 -0.00040 -0.00203 D24 -3.14015 0.00000 -0.00020 0.00012 -0.00007 -3.14022 D25 3.13905 0.00000 -0.00060 0.00005 -0.00055 3.13850 D26 0.00054 0.00000 -0.00022 0.00000 -0.00022 0.00032 D27 3.13628 0.00002 0.00162 0.00156 0.00318 3.13946 D28 -0.00444 0.00002 0.00163 0.00169 0.00332 -0.00112 D29 0.00008 0.00000 0.00020 -0.00011 0.00009 0.00017 D30 -3.13948 0.00000 0.00036 -0.00003 0.00032 -3.13916 D31 3.13857 0.00000 -0.00018 -0.00006 -0.00024 3.13832 D32 -0.00099 0.00000 -0.00003 0.00002 -0.00001 -0.00100 D33 3.14066 0.00001 0.00420 -0.00062 0.00358 -3.13895 D34 1.05388 0.00001 0.00418 -0.00079 0.00339 1.05727 D35 -1.05460 0.00000 0.00398 -0.00082 0.00316 -1.05145 D36 0.00224 0.00001 0.00460 -0.00068 0.00392 0.00616 D37 -2.08454 0.00001 0.00458 -0.00085 0.00373 -2.08081 D38 2.09016 0.00000 0.00438 -0.00088 0.00350 2.09366 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.007764 0.001800 NO RMS Displacement 0.001798 0.001200 NO Predicted change in Energy=-3.633292D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.764051 5.061860 -0.167591 2 17 0 4.407305 4.024191 1.219454 3 6 0 1.333980 5.973713 -1.340781 4 6 0 0.611107 5.253775 -2.290247 5 6 0 -0.372980 5.847113 -3.071229 6 6 0 -0.631736 7.204951 -2.885750 7 6 0 0.070141 7.962071 -1.948282 8 6 0 1.046871 7.326958 -1.187993 9 1 0 1.585617 7.922284 -0.460473 10 6 0 -0.230572 9.424183 -1.767761 11 1 0 0.409409 9.856031 -1.001082 12 1 0 -1.266366 9.590284 -1.458986 13 1 0 -0.063607 9.990316 -2.688232 14 1 0 0.804200 4.198051 -2.439164 15 6 0 -1.151153 5.065159 -4.089280 16 1 0 -1.028372 5.485849 -5.088567 17 1 0 -0.823372 4.027199 -4.110788 18 1 0 -2.219585 5.083846 -3.867994 19 8 0 -1.605188 7.753549 -3.665515 20 1 0 -1.709267 8.684141 -3.463582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.387663 0.000000 3 C 2.062269 4.449806 0.000000 4 C 3.029467 5.314226 1.393679 0.000000 5 C 4.346113 6.677135 2.433966 1.389391 0.000000 6 C 4.848979 7.236150 2.786918 2.388800 1.394662 7 C 4.340419 6.659763 2.433087 2.782885 2.435244 8 C 3.020032 5.291180 1.391779 2.388083 2.784330 9 H 3.107493 5.096981 2.152950 3.379154 3.867620 10 C 5.527944 7.719668 3.812595 4.286457 3.809821 11 H 5.405842 7.411094 4.005324 4.783658 4.579199 12 H 6.198273 8.387251 4.455935 4.798042 4.172385 13 H 6.216025 8.417465 4.461163 4.800880 4.172353 14 H 3.122056 5.137907 2.154086 1.083519 2.122419 15 C 5.541523 7.756463 3.815180 2.525402 1.501144 16 H 6.227218 8.454239 4.456973 3.251514 2.151674 17 H 5.430372 7.468030 4.014477 2.622325 2.143741 18 H 6.207262 8.421441 4.450448 3.245147 2.151130 19 O 6.210548 8.597739 4.148604 3.612782 2.346489 20 H 6.632876 9.003245 4.595003 4.304446 3.160432 6 7 8 9 10 6 C 0.000000 7 C 1.394528 0.000000 8 C 2.390603 1.391190 0.000000 9 H 3.363508 2.124106 1.083488 0.000000 10 C 2.517106 1.503592 2.523161 2.695040 0.000000 11 H 3.415286 2.144616 2.614862 2.327037 1.088055 12 H 2.851004 2.162577 3.247637 3.451530 1.093527 13 H 2.849569 2.163144 3.252285 3.458266 1.093458 14 H 3.361963 3.866219 3.378517 4.289026 5.369728 15 C 2.509380 3.803620 4.285383 5.368548 5.023745 16 H 2.822239 4.147263 4.786521 5.847085 5.212937 17 H 3.411093 4.577993 4.788418 5.856596 5.913428 18 H 2.825802 4.148773 4.783690 5.843586 5.215906 19 O 1.362572 2.408132 3.654246 4.525705 2.877857 20 H 1.919106 2.446183 3.823159 4.522759 2.368546 11 12 13 14 15 11 H 0.000000 12 H 1.757418 0.000000 13 H 1.757342 1.765701 0.000000 14 H 5.851211 5.858683 5.862206 0.000000 15 C 5.909719 5.235311 5.234775 2.701511 0.000000 16 H 6.154123 5.484240 5.194478 3.469304 1.091160 17 H 6.720514 6.178691 6.177352 2.339339 1.088699 18 H 6.156667 5.198070 5.487580 3.459690 1.091266 19 O 3.946927 2.890877 2.886985 4.466614 2.759196 20 H 3.453407 2.244028 2.239521 5.243276 3.714838 16 17 18 19 20 16 H 0.000000 17 H 1.767975 0.000000 18 H 1.752253 1.767728 0.000000 19 O 2.738659 3.833431 2.746961 0.000000 20 H 3.651474 4.784433 3.658702 0.957920 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450761 0.006410 0.007769 2 17 0 3.837838 -0.024939 -0.034881 3 6 0 -0.611444 0.010446 0.023527 4 6 0 -1.332265 1.203221 0.016776 5 6 0 -2.721428 1.223579 0.002024 6 6 0 -3.398197 0.004153 -0.006154 7 6 0 -2.715234 -1.211657 0.002469 8 6 0 -1.324380 -1.184849 0.017157 9 1 0 -0.801953 -2.134058 0.021437 10 6 0 -3.470205 -2.511921 -0.008446 11 1 0 -2.782750 -3.355210 0.003124 12 1 0 -4.093297 -2.611833 -0.901517 13 1 0 -4.121935 -2.611026 0.863952 14 1 0 -0.814374 2.154950 0.020763 15 6 0 -3.492044 2.511775 -0.009551 16 1 0 -4.154671 2.583340 0.854413 17 1 0 -2.816241 3.365221 0.004115 18 1 0 -4.121979 2.586156 -0.897533 19 8 0 -4.759466 0.060941 -0.024210 20 1 0 -5.130021 -0.822383 -0.030462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7768175 0.2468693 0.2173505 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.8659344355 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.8528695151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450761 0.006410 0.007769 2 Cl 2 1.9735 1.100 3.837838 -0.024939 -0.034881 3 C 3 1.9255 1.100 -0.611444 0.010446 0.023527 4 C 4 1.9255 1.100 -1.332265 1.203221 0.016776 5 C 5 1.9255 1.100 -2.721428 1.223579 0.002024 6 C 6 1.9255 1.100 -3.398197 0.004153 -0.006154 7 C 7 1.9255 1.100 -2.715234 -1.211657 0.002469 8 C 8 1.9255 1.100 -1.324380 -1.184849 0.017157 9 H 9 1.4430 1.100 -0.801953 -2.134058 0.021437 10 C 10 1.9255 1.100 -3.470205 -2.511921 -0.008446 11 H 11 1.4430 1.100 -2.782750 -3.355210 0.003124 12 H 12 1.4430 1.100 -4.093297 -2.611833 -0.901517 13 H 13 1.4430 1.100 -4.121935 -2.611026 0.863952 14 H 14 1.4430 1.100 -0.814374 2.154950 0.020763 15 C 15 1.9255 1.100 -3.492044 2.511775 -0.009551 16 H 16 1.4430 1.100 -4.154671 2.583340 0.854413 17 H 17 1.4430 1.100 -2.816241 3.365221 0.004115 18 H 18 1.4430 1.100 -4.121979 2.586156 -0.897533 19 O 19 1.7500 1.100 -4.759466 0.060941 -0.024210 20 H 20 1.4430 1.100 -5.130021 -0.822383 -0.030462 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43348. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.67D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000009 -0.000037 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9377472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1284 1019. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1321 618. Error on total polarization charges = 0.02536 SCF Done: E(RwB97XD) = -999.354125534 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43348. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.000038267 -0.000004776 0.000009594 2 17 -0.000031849 0.000023871 0.000082237 3 6 -0.000011351 -0.000021490 0.000002050 4 6 -0.000002892 -0.000010674 0.000021397 5 6 0.000015948 0.000002301 0.000002477 6 6 0.000012158 -0.000003645 -0.000014229 7 6 0.000004858 0.000014860 0.000007111 8 6 -0.000014960 0.000017793 0.000014695 9 1 -0.000020614 0.000000638 0.000001600 10 6 0.000004754 0.000005122 -0.000020041 11 1 -0.000020882 0.000000456 -0.000014159 12 1 0.000008767 0.000007766 -0.000027997 13 1 0.000006553 -0.000007809 -0.000007241 14 1 0.000000439 0.000000455 0.000017663 15 6 0.000015294 -0.000012710 -0.000011992 16 1 0.000022522 -0.000011897 -0.000000777 17 1 0.000010485 -0.000004989 0.000001788 18 1 0.000015161 -0.000002956 -0.000016006 19 8 0.000011918 0.000005740 -0.000020019 20 1 0.000011960 0.000001943 -0.000028152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082237 RMS 0.000017806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115035 RMS 0.000016719 Search for a local minimum. Step number 41 out of a maximum of 101 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 19 20 21 22 23 24 25 26 27 28 29 31 30 33 32 35 34 37 36 38 39 40 41 DE= 2.36D-07 DEPred=-3.63D-07 R=-6.50D-01 Trust test=-6.50D-01 RLast= 1.17D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 -1 0 -1 0 -1 0 0 1 1 -1 -1 0 0 0 1 1 ITU= 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 -1 0 0 -1 1 ITU= 0 Eigenvalues --- 0.00111 0.00190 0.00508 0.01024 0.01347 Eigenvalues --- 0.01587 0.01973 0.02078 0.02110 0.02192 Eigenvalues --- 0.02233 0.03178 0.05630 0.06066 0.06624 Eigenvalues --- 0.06782 0.06996 0.07146 0.09210 0.10399 Eigenvalues --- 0.14802 0.15794 0.15946 0.15978 0.16013 Eigenvalues --- 0.16019 0.16221 0.16287 0.17517 0.18577 Eigenvalues --- 0.21174 0.23460 0.24246 0.25037 0.25722 Eigenvalues --- 0.26950 0.28823 0.31251 0.37020 0.37182 Eigenvalues --- 0.37287 0.37399 0.38903 0.41445 0.42225 Eigenvalues --- 0.44257 0.44736 0.46491 0.48011 0.51081 Eigenvalues --- 0.51375 0.54184 0.55515 0.57077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 RFO step: Lambda=-9.06113815D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.27625 0.16381 0.12277 0.43717 Iteration 1 RMS(Cart)= 0.00060926 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51203 0.00001 0.00020 -0.00021 0.00000 4.51203 R2 3.89712 -0.00001 0.00005 -0.00007 -0.00003 3.89710 R3 2.63367 0.00000 -0.00002 0.00002 0.00000 2.63367 R4 2.63008 0.00001 0.00000 0.00001 0.00001 2.63009 R5 2.62557 0.00002 0.00000 0.00004 0.00004 2.62561 R6 2.04755 0.00000 0.00000 -0.00002 -0.00002 2.04754 R7 2.63553 0.00002 0.00002 0.00007 0.00010 2.63562 R8 2.83675 0.00001 0.00005 -0.00001 0.00003 2.83679 R9 2.63528 0.00000 -0.00001 0.00003 0.00002 2.63529 R10 2.57489 0.00001 0.00003 -0.00008 -0.00005 2.57484 R11 2.62897 -0.00002 -0.00001 -0.00007 -0.00008 2.62889 R12 2.84138 -0.00001 0.00004 -0.00016 -0.00012 2.84126 R13 2.04750 -0.00001 -0.00004 -0.00003 -0.00007 2.04742 R14 2.05613 -0.00001 -0.00002 -0.00011 -0.00013 2.05600 R15 2.06647 -0.00001 0.00001 -0.00011 -0.00011 2.06636 R16 2.06634 -0.00001 -0.00006 -0.00001 -0.00007 2.06627 R17 2.06199 -0.00001 -0.00003 -0.00001 -0.00004 2.06195 R18 2.05734 0.00000 0.00001 -0.00004 -0.00003 2.05731 R19 2.06219 0.00000 0.00003 -0.00003 0.00000 2.06219 R20 1.81021 0.00000 0.00002 -0.00001 0.00000 1.81021 A1 2.11628 0.00006 0.00016 0.00017 0.00033 2.11660 A2 2.10658 -0.00006 -0.00019 -0.00015 -0.00035 2.10624 A3 2.06016 0.00000 0.00003 -0.00002 0.00002 2.06018 A4 2.12906 -0.00002 -0.00003 -0.00006 -0.00009 2.12897 A5 2.09962 0.00001 0.00000 0.00003 0.00003 2.09966 A6 2.05450 0.00001 0.00003 0.00002 0.00006 2.05456 A7 2.06284 0.00001 0.00000 0.00005 0.00005 2.06289 A8 2.12460 0.00000 -0.00006 0.00009 0.00003 2.12462 A9 2.09574 -0.00001 0.00006 -0.00014 -0.00008 2.09566 A10 2.12305 0.00000 0.00001 -0.00003 -0.00002 2.12304 A11 2.03580 0.00001 0.00006 -0.00006 0.00000 2.03581 A12 2.12433 -0.00001 -0.00008 0.00009 0.00001 2.12434 A13 2.06337 -0.00001 -0.00002 -0.00004 -0.00005 2.06331 A14 2.10365 0.00001 0.00002 -0.00002 0.00000 2.10365 A15 2.11616 0.00000 0.00000 0.00006 0.00006 2.11622 A16 2.12789 0.00001 0.00000 0.00009 0.00009 2.12798 A17 2.10062 -0.00001 -0.00002 -0.00003 -0.00005 2.10057 A18 2.05467 -0.00001 0.00003 -0.00006 -0.00004 2.05464 A19 1.93148 0.00000 -0.00004 0.00006 0.00002 1.93150 A20 1.95093 0.00000 -0.00004 0.00005 0.00000 1.95093 A21 1.95181 0.00000 -0.00004 0.00008 0.00005 1.95185 A22 1.87327 -0.00001 -0.00005 0.00003 -0.00002 1.87326 A23 1.87324 0.00000 0.00012 -0.00019 -0.00007 1.87317 A24 1.87935 0.00000 0.00005 -0.00005 0.00001 1.87936 A25 1.94112 0.00000 -0.00001 0.00007 0.00006 1.94118 A26 1.93259 0.00001 -0.00005 0.00009 0.00004 1.93263 A27 1.94024 0.00000 -0.00006 -0.00001 -0.00007 1.94018 A28 1.89189 0.00000 0.00009 -0.00010 0.00000 1.89189 A29 1.86426 0.00000 0.00006 -0.00008 -0.00003 1.86424 A30 1.89137 0.00000 -0.00002 0.00002 0.00000 1.89136 A31 1.92636 0.00001 0.00000 0.00000 -0.00001 1.92635 A32 3.15269 0.00012 -0.00010 0.00080 0.00070 3.15339 A33 3.12649 -0.00002 -0.00012 -0.00038 -0.00050 3.12600 D1 3.12022 -0.00001 0.00003 -0.00006 -0.00003 3.12019 D2 -0.01897 -0.00001 0.00006 -0.00010 -0.00005 -0.01902 D3 -0.00173 0.00000 -0.00016 0.00020 0.00004 -0.00168 D4 -3.14092 0.00000 -0.00013 0.00016 0.00003 -3.14089 D5 -3.12040 0.00001 -0.00012 0.00017 0.00005 -3.12035 D6 0.01886 0.00001 -0.00007 0.00003 -0.00005 0.01882 D7 0.00166 0.00000 0.00007 -0.00009 -0.00002 0.00164 D8 3.14093 0.00000 0.00012 -0.00023 -0.00011 3.14081 D9 -0.00004 0.00000 0.00006 -0.00007 -0.00002 -0.00006 D10 -3.13817 0.00000 0.00035 -0.00046 -0.00011 -3.13828 D11 3.13921 0.00000 0.00003 -0.00003 0.00000 3.13921 D12 0.00108 0.00000 0.00033 -0.00042 -0.00009 0.00098 D13 0.00197 0.00000 0.00014 -0.00018 -0.00003 0.00194 D14 -3.13861 0.00000 0.00006 0.00002 0.00009 -3.13853 D15 3.14016 0.00000 -0.00015 0.00021 0.00006 3.14022 D16 -0.00042 0.00000 -0.00023 0.00041 0.00018 -0.00024 D17 -2.11335 0.00000 -0.00142 0.00147 0.00004 -2.11331 D18 -0.00863 0.00000 -0.00135 0.00145 0.00010 -0.00852 D19 2.09485 0.00000 -0.00145 0.00153 0.00008 2.09493 D20 1.03177 0.00000 -0.00112 0.00107 -0.00005 1.03172 D21 3.13649 0.00000 -0.00105 0.00106 0.00001 3.13650 D22 -1.04322 0.00000 -0.00115 0.00113 -0.00001 -1.04323 D23 -0.00203 0.00000 -0.00023 0.00029 0.00006 -0.00198 D24 -3.14022 0.00000 -0.00011 0.00011 -0.00001 -3.14023 D25 3.13850 0.00000 -0.00015 0.00008 -0.00007 3.13843 D26 0.00032 0.00000 -0.00003 -0.00011 -0.00014 0.00018 D27 3.13946 0.00000 -0.00094 0.00198 0.00104 3.14050 D28 -0.00112 0.00000 -0.00102 0.00218 0.00116 0.00003 D29 0.00017 0.00000 0.00012 -0.00015 -0.00003 0.00014 D30 -3.13916 0.00000 0.00007 -0.00001 0.00006 -3.13909 D31 3.13832 0.00000 0.00000 0.00003 0.00004 3.13836 D32 -0.00100 0.00000 -0.00004 0.00017 0.00013 -0.00087 D33 -3.13895 0.00000 0.00121 -0.00164 -0.00043 -3.13938 D34 1.05727 0.00000 0.00132 -0.00175 -0.00043 1.05685 D35 -1.05145 0.00000 0.00131 -0.00178 -0.00047 -1.05192 D36 0.00616 0.00000 0.00133 -0.00182 -0.00050 0.00566 D37 -2.08081 0.00000 0.00144 -0.00193 -0.00049 -2.08130 D38 2.09366 0.00000 0.00143 -0.00197 -0.00054 2.09313 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003795 0.001800 NO RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-1.182718D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.764292 5.061998 -0.167805 2 17 0 4.407513 4.026199 1.220671 3 6 0 1.334029 5.973363 -1.341118 4 6 0 0.611019 5.253488 -2.290528 5 6 0 -0.373137 5.847007 -3.071321 6 6 0 -0.631818 7.204891 -2.885696 7 6 0 0.070196 7.961882 -1.948213 8 6 0 1.046960 7.326605 -1.188182 9 1 0 1.585759 7.921778 -0.460633 10 6 0 -0.230393 9.423937 -1.767540 11 1 0 0.409335 9.855565 -1.000624 12 1 0 -1.266215 9.590101 -1.459090 13 1 0 -0.063038 9.990245 -2.687791 14 1 0 0.804044 4.197777 -2.439549 15 6 0 -1.151459 5.065286 -4.089464 16 1 0 -1.028763 5.486091 -5.088690 17 1 0 -0.823835 4.027295 -4.111171 18 1 0 -2.219860 5.084089 -3.868058 19 8 0 -1.605393 7.753566 -3.665208 20 1 0 -1.708755 8.684361 -3.463833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.387661 0.000000 3 C 2.062256 4.449777 0.000000 4 C 3.029720 5.314897 1.393680 0.000000 5 C 4.346275 6.677661 2.433924 1.389412 0.000000 6 C 4.848967 7.236104 2.786923 2.388900 1.394713 7 C 4.340200 6.659111 2.433115 2.782997 2.435285 8 C 3.019742 5.290423 1.391784 2.388101 2.784259 9 H 3.106933 5.095549 2.152892 3.379113 3.867511 10 C 5.527549 7.718495 3.812573 4.286507 3.809810 11 H 5.405339 7.409527 4.005307 4.783685 4.579147 12 H 6.198073 8.386258 4.456005 4.798073 4.172245 13 H 6.215444 8.416160 4.461017 4.800942 4.172491 14 H 3.122542 5.139226 2.154099 1.083509 2.122464 15 C 5.541888 7.757539 3.815189 2.525455 1.501162 16 H 6.227538 8.455319 4.456963 3.251569 2.151716 17 H 5.430967 7.469642 4.014567 2.622422 2.143774 18 H 6.207587 8.422374 4.450434 3.245177 2.151098 19 O 6.210516 8.597681 4.148580 3.612840 2.346513 20 H 6.632757 9.002877 4.594994 4.304519 3.160462 6 7 8 9 10 6 C 0.000000 7 C 1.394537 0.000000 8 C 2.390536 1.391148 0.000000 9 H 3.363406 2.124013 1.083449 0.000000 10 C 2.517058 1.503530 2.523111 2.694975 0.000000 11 H 3.415196 2.144522 2.614838 2.327035 1.087986 12 H 2.850769 2.162482 3.247704 3.451662 1.093471 13 H 2.849715 2.163095 3.252061 3.457935 1.093423 14 H 3.362066 3.866321 3.378534 4.288983 5.369768 15 C 2.509382 3.803639 4.285330 5.368456 5.023698 16 H 2.822237 4.147270 4.786448 5.846982 5.212875 17 H 3.411126 4.578062 4.788443 5.856583 5.913419 18 H 2.825724 4.148718 4.783589 5.843437 5.215788 19 O 1.362545 2.408125 3.654166 4.525599 2.877831 20 H 1.919079 2.446170 3.823095 4.522672 2.368531 11 12 13 14 15 11 H 0.000000 12 H 1.757307 0.000000 13 H 1.757216 1.765632 0.000000 14 H 5.851228 5.858706 5.862265 0.000000 15 C 5.909635 5.235073 5.234938 2.701626 0.000000 16 H 6.154081 5.483911 5.194646 3.469421 1.091138 17 H 6.720486 6.178514 6.177507 2.339524 1.088684 18 H 6.156446 5.197760 5.487739 3.459796 1.091264 19 O 3.946839 2.890478 2.887376 4.466683 2.759148 20 H 3.453320 2.243925 2.239634 5.243354 3.714795 16 17 18 19 20 16 H 0.000000 17 H 1.767944 0.000000 18 H 1.752216 1.767711 0.000000 19 O 2.738657 3.833380 2.746784 0.000000 20 H 3.651230 4.784390 3.658768 0.957923 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450756 0.006887 0.007929 2 17 0 3.837794 -0.026207 -0.035409 3 6 0 -0.611436 0.010976 0.023611 4 6 0 -1.332615 1.203535 0.016761 5 6 0 -2.721807 1.223350 0.001926 6 6 0 -3.398189 0.003651 -0.006257 7 6 0 -2.714793 -1.211926 0.002404 8 6 0 -1.323993 -1.184550 0.017202 9 1 0 -0.801233 -2.133532 0.021452 10 6 0 -3.469276 -2.512401 -0.008503 11 1 0 -2.781576 -3.355407 0.002659 12 1 0 -4.092610 -2.612359 -0.901331 13 1 0 -4.120630 -2.611969 0.864078 14 1 0 -0.815049 2.155429 0.020748 15 6 0 -3.492970 2.511240 -0.009616 16 1 0 -4.155655 2.582550 0.854297 17 1 0 -2.817566 3.364983 0.004038 18 1 0 -4.122919 2.585312 -0.897611 19 8 0 -4.759448 0.059973 -0.024501 20 1 0 -5.129709 -0.823483 -0.029810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7768017 0.2468721 0.2173528 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.8692573340 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.8561924602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450756 0.006887 0.007929 2 Cl 2 1.9735 1.100 3.837794 -0.026207 -0.035409 3 C 3 1.9255 1.100 -0.611436 0.010976 0.023611 4 C 4 1.9255 1.100 -1.332615 1.203535 0.016761 5 C 5 1.9255 1.100 -2.721807 1.223350 0.001926 6 C 6 1.9255 1.100 -3.398189 0.003651 -0.006257 7 C 7 1.9255 1.100 -2.714793 -1.211926 0.002404 8 C 8 1.9255 1.100 -1.323993 -1.184550 0.017202 9 H 9 1.4430 1.100 -0.801233 -2.133532 0.021452 10 C 10 1.9255 1.100 -3.469276 -2.512401 -0.008503 11 H 11 1.4430 1.100 -2.781576 -3.355407 0.002659 12 H 12 1.4430 1.100 -4.092610 -2.612359 -0.901331 13 H 13 1.4430 1.100 -4.120630 -2.611969 0.864078 14 H 14 1.4430 1.100 -0.815049 2.155429 0.020748 15 C 15 1.9255 1.100 -3.492970 2.511240 -0.009616 16 H 16 1.4430 1.100 -4.155655 2.582550 0.854297 17 H 17 1.4430 1.100 -2.817566 3.364983 0.004038 18 H 18 1.4430 1.100 -4.122919 2.585312 -0.897611 19 O 19 1.7500 1.100 -4.759448 0.059973 -0.024501 20 H 20 1.4430 1.100 -5.129709 -0.823483 -0.029810 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43350. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.67D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000001 -0.000051 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9366867. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1758 1702. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1411 441. Error on total polarization charges = 0.02536 SCF Done: E(RwB97XD) = -999.354125393 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43350. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.000014237 -0.000024529 0.000047382 2 17 -0.000056826 0.000039537 0.000050584 3 6 -0.000013406 -0.000025534 -0.000002416 4 6 -0.000013094 0.000020478 0.000019103 5 6 0.000014861 0.000025143 -0.000008282 6 6 0.000031735 -0.000051224 0.000001437 7 6 -0.000013377 -0.000017105 -0.000033203 8 6 -0.000005260 0.000001294 0.000024124 9 1 -0.000003796 0.000017258 0.000017577 10 6 0.000002549 0.000006646 -0.000028340 11 1 0.000007702 0.000016781 0.000020227 12 1 -0.000025188 0.000013311 -0.000019016 13 1 0.000007207 0.000000518 -0.000031855 14 1 0.000001421 -0.000004390 0.000014914 15 6 0.000007225 -0.000010309 0.000013104 16 1 0.000029058 -0.000002343 -0.000010477 17 1 0.000015516 -0.000013560 0.000004355 18 1 0.000011413 -0.000006660 -0.000017733 19 8 0.000010456 0.000016403 -0.000036763 20 1 0.000006042 -0.000001716 -0.000024721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056826 RMS 0.000021697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090832 RMS 0.000014529 Search for a local minimum. Step number 42 out of a maximum of 101 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 19 20 21 22 23 24 25 26 27 28 29 31 30 33 32 35 34 37 36 38 39 40 41 42 DE= 1.41D-07 DEPred=-1.18D-07 R=-1.19D+00 Trust test=-1.19D+00 RLast= 2.24D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 0 -1 0 -1 0 -1 0 0 1 1 -1 -1 0 0 0 1 ITU= 1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 -1 0 0 -1 ITU= 1 0 Eigenvalues --- 0.00110 0.00169 0.00492 0.00993 0.01376 Eigenvalues --- 0.01585 0.01967 0.02082 0.02148 0.02192 Eigenvalues --- 0.02211 0.03098 0.03957 0.06178 0.06682 Eigenvalues --- 0.06958 0.07112 0.08056 0.09555 0.11912 Eigenvalues --- 0.14958 0.15948 0.15978 0.16008 0.16015 Eigenvalues --- 0.16083 0.16265 0.16470 0.17530 0.18617 Eigenvalues --- 0.21353 0.23669 0.24252 0.25014 0.25765 Eigenvalues --- 0.27032 0.28900 0.31607 0.37161 0.37204 Eigenvalues --- 0.37309 0.37605 0.39089 0.42163 0.44161 Eigenvalues --- 0.44394 0.45732 0.47566 0.48015 0.51133 Eigenvalues --- 0.51622 0.55107 0.55527 0.57815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-6.79695408D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09704 -0.17861 -0.02761 0.09277 0.01640 Iteration 1 RMS(Cart)= 0.00105078 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51203 -0.00003 -0.00016 -0.00068 -0.00084 4.51119 R2 3.89710 0.00000 0.00002 0.00000 0.00002 3.89712 R3 2.63367 -0.00001 -0.00002 -0.00002 -0.00005 2.63363 R4 2.63009 0.00001 0.00002 0.00004 0.00006 2.63015 R5 2.62561 0.00000 -0.00001 0.00001 0.00001 2.62562 R6 2.04754 0.00000 0.00002 0.00000 0.00002 2.04756 R7 2.63562 -0.00002 -0.00004 0.00001 -0.00004 2.63559 R8 2.83679 0.00000 -0.00003 0.00001 -0.00001 2.83677 R9 2.63529 0.00000 -0.00003 0.00003 0.00001 2.63530 R10 2.57484 0.00003 0.00003 -0.00001 0.00002 2.57486 R11 2.62889 0.00001 0.00003 -0.00003 0.00000 2.62889 R12 2.84126 0.00003 0.00009 -0.00004 0.00006 2.84132 R13 2.04742 0.00002 0.00006 0.00003 0.00008 2.04751 R14 2.05600 0.00004 0.00010 0.00001 0.00011 2.05611 R15 2.06636 0.00002 0.00009 -0.00001 0.00008 2.06644 R16 2.06627 0.00001 0.00004 0.00003 0.00007 2.06634 R17 2.06195 0.00001 0.00001 0.00001 0.00002 2.06197 R18 2.05731 0.00001 0.00001 0.00000 0.00001 2.05733 R19 2.06219 0.00000 0.00002 -0.00002 0.00001 2.06219 R20 1.81021 0.00000 0.00000 -0.00001 -0.00001 1.81020 A1 2.11660 0.00005 0.00045 0.00015 0.00060 2.11721 A2 2.10624 -0.00005 -0.00043 -0.00012 -0.00055 2.10569 A3 2.06018 0.00000 -0.00003 -0.00003 -0.00006 2.06011 A4 2.12897 0.00000 0.00004 0.00002 0.00005 2.12902 A5 2.09966 0.00000 -0.00002 0.00000 -0.00002 2.09964 A6 2.05456 0.00000 -0.00002 -0.00001 -0.00003 2.05452 A7 2.06289 0.00000 0.00000 0.00001 0.00000 2.06289 A8 2.12462 0.00000 0.00002 -0.00004 -0.00002 2.12460 A9 2.09566 0.00000 -0.00001 0.00004 0.00002 2.09569 A10 2.12304 0.00000 0.00000 -0.00001 -0.00001 2.12303 A11 2.03581 0.00001 0.00001 0.00003 0.00004 2.03584 A12 2.12434 -0.00001 -0.00001 -0.00002 -0.00002 2.12431 A13 2.06331 0.00000 0.00001 -0.00001 0.00000 2.06331 A14 2.10365 0.00001 0.00006 0.00000 0.00006 2.10371 A15 2.11622 -0.00001 -0.00007 0.00001 -0.00006 2.11616 A16 2.12798 -0.00001 -0.00001 0.00003 0.00002 2.12800 A17 2.10057 0.00000 0.00002 -0.00001 0.00001 2.10058 A18 2.05464 0.00000 -0.00001 -0.00003 -0.00004 2.05460 A19 1.93150 0.00000 -0.00004 0.00004 0.00000 1.93149 A20 1.95093 0.00000 -0.00002 0.00003 0.00002 1.95095 A21 1.95185 -0.00001 0.00001 0.00004 0.00005 1.95190 A22 1.87326 0.00000 0.00005 -0.00008 -0.00003 1.87322 A23 1.87317 0.00001 -0.00002 0.00001 -0.00001 1.87316 A24 1.87936 0.00000 0.00002 -0.00005 -0.00002 1.87934 A25 1.94118 -0.00001 -0.00002 0.00003 0.00001 1.94119 A26 1.93263 0.00000 0.00000 0.00005 0.00004 1.93267 A27 1.94018 0.00001 0.00001 0.00001 0.00002 1.94019 A28 1.89189 0.00000 0.00005 -0.00004 0.00001 1.89190 A29 1.86424 0.00000 0.00000 -0.00003 -0.00003 1.86421 A30 1.89136 0.00000 -0.00004 -0.00002 -0.00006 1.89131 A31 1.92635 0.00001 -0.00001 0.00003 0.00002 1.92638 A32 3.15339 0.00009 0.00106 0.00035 0.00141 3.15480 A33 3.12600 0.00000 0.00032 -0.00020 0.00012 3.12612 D1 3.12019 -0.00001 -0.00023 -0.00014 -0.00037 3.11982 D2 -0.01902 0.00000 -0.00026 -0.00021 -0.00046 -0.01948 D3 -0.00168 0.00000 -0.00007 0.00013 0.00006 -0.00162 D4 -3.14089 0.00000 -0.00010 0.00006 -0.00003 -3.14093 D5 -3.12035 0.00000 0.00018 0.00020 0.00038 -3.11998 D6 0.01882 0.00001 0.00025 0.00018 0.00044 0.01925 D7 0.00164 0.00000 0.00003 -0.00007 -0.00004 0.00160 D8 3.14081 0.00000 0.00010 -0.00008 0.00002 3.14083 D9 -0.00006 0.00000 0.00001 -0.00008 -0.00007 -0.00013 D10 -3.13828 0.00001 0.00020 0.00001 0.00021 -3.13807 D11 3.13921 0.00000 0.00003 -0.00001 0.00003 3.13923 D12 0.00098 0.00000 0.00023 0.00008 0.00031 0.00129 D13 0.00194 0.00000 0.00010 -0.00005 0.00005 0.00199 D14 -3.13853 0.00000 0.00015 0.00003 0.00018 -3.13834 D15 3.14022 0.00000 -0.00009 -0.00014 -0.00023 3.13999 D16 -0.00024 0.00000 -0.00004 -0.00006 -0.00009 -0.00034 D17 -2.11331 0.00000 -0.00155 0.00057 -0.00098 -2.11429 D18 -0.00852 0.00000 -0.00150 0.00057 -0.00093 -0.00945 D19 2.09493 0.00000 -0.00155 0.00059 -0.00096 2.09397 D20 1.03172 0.00000 -0.00135 0.00066 -0.00069 1.03102 D21 3.13650 0.00000 -0.00130 0.00066 -0.00064 3.13586 D22 -1.04323 0.00000 -0.00135 0.00068 -0.00067 -1.04390 D23 -0.00198 0.00000 -0.00015 0.00012 -0.00003 -0.00201 D24 -3.14023 0.00000 0.00001 0.00012 0.00013 -3.14009 D25 3.13843 0.00000 -0.00020 0.00003 -0.00017 3.13826 D26 0.00018 0.00000 -0.00004 0.00003 -0.00001 0.00018 D27 3.14050 -0.00001 -0.00033 0.00030 -0.00003 3.14047 D28 0.00003 -0.00001 -0.00028 0.00038 0.00010 0.00013 D29 0.00014 0.00000 0.00008 -0.00006 0.00002 0.00016 D30 -3.13909 0.00000 0.00001 -0.00004 -0.00003 -3.13913 D31 3.13836 0.00000 -0.00008 -0.00006 -0.00014 3.13822 D32 -0.00087 0.00000 -0.00016 -0.00004 -0.00020 -0.00107 D33 -3.13938 0.00000 0.00117 -0.00090 0.00027 -3.13911 D34 1.05685 0.00000 0.00115 -0.00085 0.00030 1.05715 D35 -1.05192 0.00000 0.00112 -0.00084 0.00028 -1.05163 D36 0.00566 0.00000 0.00134 -0.00090 0.00043 0.00610 D37 -2.08130 0.00000 0.00131 -0.00085 0.00047 -2.08083 D38 2.09313 0.00000 0.00129 -0.00084 0.00045 2.09357 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006712 0.001800 NO RMS Displacement 0.001051 0.001200 YES Predicted change in Energy=-1.465677D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.764052 5.061806 -0.167602 2 17 0 4.407337 4.029751 1.222823 3 6 0 1.334102 5.972716 -1.341669 4 6 0 0.610889 5.253163 -2.291133 5 6 0 -0.373220 5.846954 -3.071787 6 6 0 -0.631717 7.204819 -2.885908 7 6 0 0.070477 7.961551 -1.948346 8 6 0 1.047200 7.325999 -1.188487 9 1 0 1.586163 7.921032 -0.460880 10 6 0 -0.229963 9.423608 -1.767192 11 1 0 0.410156 9.855041 -1.000408 12 1 0 -1.265670 9.589775 -1.458211 13 1 0 -0.063000 9.990191 -2.687391 14 1 0 0.803766 4.197448 -2.440397 15 6 0 -1.151901 5.065414 -4.089785 16 1 0 -1.030032 5.486739 -5.088902 17 1 0 -0.823947 4.027536 -4.112199 18 1 0 -2.220172 5.083698 -3.867694 19 8 0 -1.605401 7.753759 -3.665119 20 1 0 -1.708636 8.684523 -3.463555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.387217 0.000000 3 C 2.062268 4.449326 0.000000 4 C 3.030200 5.315791 1.393655 0.000000 5 C 4.346634 6.678295 2.433942 1.389417 0.000000 6 C 4.849014 7.235661 2.786969 2.388888 1.394693 7 C 4.339921 6.657606 2.433161 2.782969 2.435263 8 C 3.019331 5.288685 1.391816 2.388063 2.784239 9 H 3.106221 5.092735 2.152965 3.379128 3.867534 10 C 5.527036 7.716115 3.812614 4.286509 3.809848 11 H 5.404580 7.406363 4.005319 4.783674 4.579197 12 H 6.197325 8.383604 4.455953 4.798066 4.172386 13 H 6.215347 8.414305 4.461274 4.801102 4.172578 14 H 3.123369 5.141305 2.154074 1.083520 2.122456 15 C 5.542402 7.758964 3.815173 2.525436 1.501156 16 H 6.228550 8.457284 4.457247 3.251875 2.151722 17 H 5.431694 7.471867 4.014566 2.622442 2.143804 18 H 6.207548 8.423066 4.450171 3.244868 2.151107 19 O 6.210584 8.597280 4.148639 3.612860 2.346533 20 H 6.632671 9.001898 4.595057 4.304532 3.160477 6 7 8 9 10 6 C 0.000000 7 C 1.394540 0.000000 8 C 2.390540 1.391150 0.000000 9 H 3.363438 2.124029 1.083493 0.000000 10 C 2.517133 1.503559 2.523095 2.694902 0.000000 11 H 3.415301 2.144591 2.614813 2.326902 1.088045 12 H 2.851005 2.162553 3.247584 3.451423 1.093513 13 H 2.849762 2.163188 3.252257 3.458108 1.093462 14 H 3.362049 3.866303 3.378515 4.289022 5.369781 15 C 2.509376 3.803627 4.285302 5.368473 5.023770 16 H 2.821992 4.147157 4.786544 5.847123 5.212754 17 H 3.411140 4.578071 4.788438 5.856627 5.913499 18 H 2.825995 4.148857 4.783491 5.843375 5.216116 19 O 1.362558 2.408122 3.654172 4.525617 2.877908 20 H 1.919102 2.446179 3.823108 4.522685 2.368622 11 12 13 14 15 11 H 0.000000 12 H 1.757368 0.000000 13 H 1.757286 1.765681 0.000000 14 H 5.851226 5.858707 5.862436 0.000000 15 C 5.909720 5.235262 5.235059 2.701570 0.000000 16 H 6.154022 5.483826 5.194563 3.469822 1.091147 17 H 6.720570 6.178777 6.177571 2.339497 1.088690 18 H 6.156758 5.198213 5.488186 3.459309 1.091267 19 O 3.946965 2.890816 2.887314 4.466696 2.759204 20 H 3.453474 2.244350 2.239491 5.243363 3.714844 16 17 18 19 20 16 H 0.000000 17 H 1.767963 0.000000 18 H 1.752206 1.767683 0.000000 19 O 2.738173 3.833444 2.747400 0.000000 20 H 3.650764 4.784448 3.659363 0.957918 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450817 0.007785 0.007938 2 17 0 3.837358 -0.028620 -0.035628 3 6 0 -0.611384 0.011824 0.024045 4 6 0 -1.333304 1.203905 0.017071 5 6 0 -2.722510 1.222914 0.002091 6 6 0 -3.398174 0.002841 -0.006194 7 6 0 -2.714060 -1.212335 0.002566 8 6 0 -1.323276 -1.184136 0.017535 9 1 0 -0.799967 -2.132865 0.021894 10 6 0 -3.467703 -2.513330 -0.008626 11 1 0 -2.779418 -3.355929 0.002937 12 1 0 -4.090533 -2.613790 -0.901800 13 1 0 -4.119476 -2.613311 0.863644 14 1 0 -0.816316 2.156125 0.021162 15 6 0 -3.494380 2.510369 -0.009856 16 1 0 -4.157925 2.581100 0.853456 17 1 0 -2.819501 3.364521 0.004594 18 1 0 -4.123559 2.584317 -0.898410 19 8 0 -4.759475 0.058326 -0.024803 20 1 0 -5.129211 -0.825344 -0.030185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7767211 0.2468845 0.2173615 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.8857168083 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.8726518690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450817 0.007785 0.007938 2 Cl 2 1.9735 1.100 3.837358 -0.028620 -0.035628 3 C 3 1.9255 1.100 -0.611384 0.011824 0.024045 4 C 4 1.9255 1.100 -1.333304 1.203905 0.017071 5 C 5 1.9255 1.100 -2.722510 1.222914 0.002091 6 C 6 1.9255 1.100 -3.398174 0.002841 -0.006194 7 C 7 1.9255 1.100 -2.714060 -1.212335 0.002566 8 C 8 1.9255 1.100 -1.323276 -1.184136 0.017535 9 H 9 1.4430 1.100 -0.799967 -2.132865 0.021894 10 C 10 1.9255 1.100 -3.467703 -2.513330 -0.008626 11 H 11 1.4430 1.100 -2.779418 -3.355929 0.002937 12 H 12 1.4430 1.100 -4.090533 -2.613790 -0.901800 13 H 13 1.4430 1.100 -4.119476 -2.613311 0.863644 14 H 14 1.4430 1.100 -0.816316 2.156125 0.021162 15 C 15 1.9255 1.100 -3.494380 2.510369 -0.009856 16 H 16 1.4430 1.100 -4.157925 2.581100 0.853456 17 H 17 1.4430 1.100 -2.819501 3.364521 0.004594 18 H 18 1.4430 1.100 -4.123559 2.584317 -0.898410 19 O 19 1.7500 1.100 -4.759475 0.058326 -0.024803 20 H 20 1.4430 1.100 -5.129211 -0.825344 -0.030185 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43351. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.67D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000002 -0.000083 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9366867. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1076 10. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 1762 1606. Error on total polarization charges = 0.02536 SCF Done: E(RwB97XD) = -999.354124848 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43351. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.000015640 -0.000006241 0.000030452 2 17 -0.000054479 0.000024362 0.000065693 3 6 -0.000021409 0.000000329 0.000012754 4 6 0.000005061 -0.000007133 0.000006497 5 6 0.000008906 0.000011403 0.000003595 6 6 0.000018091 -0.000026599 0.000007920 7 6 -0.000008218 -0.000003021 -0.000019722 8 6 0.000005697 0.000011986 0.000023708 9 1 -0.000020723 -0.000000700 0.000001160 10 6 0.000003340 0.000027258 -0.000021758 11 1 -0.000013430 -0.000000375 -0.000007973 12 1 -0.000001683 0.000005320 -0.000028908 13 1 0.000005176 -0.000014410 -0.000011789 14 1 -0.000001961 0.000000037 0.000020646 15 6 0.000008506 -0.000009593 -0.000008213 16 1 0.000029793 -0.000007121 -0.000004500 17 1 0.000018036 -0.000008287 0.000006850 18 1 0.000010796 -0.000002388 -0.000014446 19 8 0.000015620 0.000002842 -0.000040441 20 1 0.000008522 0.000002330 -0.000021525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065693 RMS 0.000018401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056793 RMS 0.000009443 Search for a local minimum. Step number 43 out of a maximum of 101 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 19 20 21 22 23 24 25 26 27 28 29 31 30 33 32 35 34 37 36 38 39 40 41 42 43 DE= 5.44D-07 DEPred=-1.47D-07 R=-3.71D+00 Trust test=-3.71D+00 RLast= 3.07D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 -1 0 -1 0 -1 0 -1 0 0 1 1 -1 -1 0 0 0 ITU= 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 -1 0 0 ITU= -1 1 0 Eigenvalues --- 0.00114 0.00171 0.00472 0.00917 0.01392 Eigenvalues --- 0.01577 0.01955 0.02059 0.02143 0.02177 Eigenvalues --- 0.02207 0.02378 0.03128 0.06013 0.06653 Eigenvalues --- 0.06930 0.07074 0.07582 0.08557 0.09755 Eigenvalues --- 0.15440 0.15945 0.15980 0.16001 0.16024 Eigenvalues --- 0.16115 0.16246 0.16740 0.17562 0.18580 Eigenvalues --- 0.21765 0.23733 0.24276 0.24956 0.25819 Eigenvalues --- 0.27170 0.28985 0.31602 0.37063 0.37217 Eigenvalues --- 0.37255 0.37422 0.39489 0.42113 0.43841 Eigenvalues --- 0.44156 0.44738 0.46774 0.48119 0.51160 Eigenvalues --- 0.51478 0.54507 0.55557 0.57196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-4.29954651D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26043 0.18397 -0.54011 0.04439 0.05131 Iteration 1 RMS(Cart)= 0.00128560 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51119 -0.00001 -0.00024 -0.00067 -0.00091 4.51027 R2 3.89712 0.00000 0.00000 -0.00004 -0.00005 3.89707 R3 2.63363 0.00000 -0.00003 -0.00001 -0.00004 2.63358 R4 2.63015 0.00000 0.00004 0.00005 0.00009 2.63024 R5 2.62562 0.00001 0.00002 0.00003 0.00005 2.62566 R6 2.04756 0.00000 0.00001 -0.00001 0.00000 2.04755 R7 2.63559 -0.00001 -0.00001 -0.00004 -0.00005 2.63554 R8 2.83677 0.00000 -0.00001 -0.00001 -0.00002 2.83675 R9 2.63530 -0.00001 0.00000 0.00002 0.00002 2.63532 R10 2.57486 0.00002 0.00002 0.00002 0.00004 2.57490 R11 2.62889 0.00000 -0.00001 -0.00002 -0.00003 2.62887 R12 2.84132 0.00000 0.00003 -0.00004 -0.00001 2.84131 R13 2.04751 -0.00001 0.00002 -0.00001 0.00001 2.04752 R14 2.05611 0.00000 0.00004 -0.00003 0.00001 2.05612 R15 2.06644 0.00000 0.00003 -0.00004 -0.00001 2.06643 R16 2.06634 -0.00001 0.00002 -0.00001 0.00000 2.06635 R17 2.06197 0.00000 0.00000 -0.00001 -0.00001 2.06196 R18 2.05733 0.00000 0.00000 -0.00001 -0.00002 2.05731 R19 2.06219 0.00000 0.00001 -0.00001 0.00000 2.06219 R20 1.81020 0.00001 0.00000 -0.00001 -0.00001 1.81019 A1 2.11721 0.00003 0.00053 0.00010 0.00062 2.11783 A2 2.10569 -0.00003 -0.00051 -0.00010 -0.00062 2.10507 A3 2.06011 0.00001 -0.00002 -0.00001 -0.00003 2.06008 A4 2.12902 -0.00001 -0.00001 -0.00002 -0.00003 2.12900 A5 2.09964 0.00000 0.00000 0.00001 0.00001 2.09965 A6 2.05452 0.00001 0.00001 0.00001 0.00002 2.05454 A7 2.06289 0.00000 0.00002 0.00003 0.00005 2.06294 A8 2.12460 0.00001 0.00002 0.00004 0.00006 2.12466 A9 2.09569 -0.00001 -0.00004 -0.00006 -0.00011 2.09558 A10 2.12303 0.00000 0.00000 0.00000 -0.00001 2.12302 A11 2.03584 0.00000 0.00000 -0.00003 -0.00003 2.03581 A12 2.12431 -0.00001 0.00000 0.00004 0.00004 2.12435 A13 2.06331 0.00000 -0.00002 -0.00001 -0.00003 2.06328 A14 2.10371 0.00000 0.00005 0.00000 0.00005 2.10376 A15 2.11616 0.00000 -0.00003 0.00001 -0.00002 2.11614 A16 2.12800 0.00000 0.00002 0.00002 0.00004 2.12805 A17 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A18 2.05460 0.00000 -0.00002 -0.00002 -0.00004 2.05456 A19 1.93149 0.00000 -0.00002 0.00003 0.00001 1.93150 A20 1.95095 0.00000 0.00000 0.00001 0.00001 1.95096 A21 1.95190 -0.00001 0.00002 0.00003 0.00004 1.95195 A22 1.87322 0.00000 0.00000 0.00003 0.00003 1.87325 A23 1.87316 0.00001 -0.00001 -0.00007 -0.00008 1.87308 A24 1.87934 0.00000 0.00000 -0.00003 -0.00002 1.87932 A25 1.94119 -0.00001 0.00000 0.00002 0.00002 1.94121 A26 1.93267 0.00000 0.00002 0.00004 0.00006 1.93273 A27 1.94019 0.00000 -0.00001 0.00001 0.00000 1.94019 A28 1.89190 0.00001 0.00003 -0.00002 0.00001 1.89190 A29 1.86421 0.00000 -0.00002 -0.00003 -0.00005 1.86416 A30 1.89131 0.00000 -0.00002 -0.00001 -0.00004 1.89127 A31 1.92638 0.00000 0.00001 0.00000 0.00001 1.92639 A32 3.15480 0.00006 0.00121 0.00030 0.00151 3.15631 A33 3.12612 -0.00003 0.00005 -0.00019 -0.00014 3.12599 D1 3.11982 -0.00001 -0.00020 -0.00098 -0.00118 3.11864 D2 -0.01948 -0.00001 -0.00022 -0.00087 -0.00109 -0.02057 D3 -0.00162 0.00000 -0.00002 -0.00004 -0.00006 -0.00168 D4 -3.14093 0.00000 -0.00004 0.00007 0.00003 -3.14090 D5 -3.11998 0.00001 0.00017 0.00097 0.00114 -3.11884 D6 0.01925 0.00001 0.00020 0.00091 0.00111 0.02036 D7 0.00160 0.00000 -0.00001 0.00005 0.00004 0.00165 D8 3.14083 0.00000 0.00003 -0.00002 0.00001 3.14085 D9 -0.00013 0.00000 0.00001 0.00002 0.00002 -0.00010 D10 -3.13807 0.00000 0.00014 0.00006 0.00020 -3.13786 D11 3.13923 0.00000 0.00003 -0.00009 -0.00006 3.13917 D12 0.00129 0.00000 0.00016 -0.00005 0.00012 0.00141 D13 0.00199 0.00000 0.00002 0.00001 0.00003 0.00202 D14 -3.13834 0.00000 0.00012 0.00012 0.00024 -3.13810 D15 3.13999 0.00000 -0.00011 -0.00004 -0.00015 3.13985 D16 -0.00034 0.00000 -0.00001 0.00007 0.00007 -0.00027 D17 -2.11429 0.00000 -0.00096 0.00038 -0.00057 -2.11486 D18 -0.00945 0.00000 -0.00090 0.00039 -0.00051 -0.00997 D19 2.09397 0.00000 -0.00092 0.00040 -0.00052 2.09345 D20 1.03102 0.00000 -0.00082 0.00043 -0.00039 1.03064 D21 3.13586 0.00000 -0.00077 0.00044 -0.00033 3.13553 D22 -1.04390 0.00000 -0.00079 0.00045 -0.00034 -1.04424 D23 -0.00201 0.00000 -0.00004 -0.00001 -0.00005 -0.00206 D24 -3.14009 0.00000 0.00005 0.00011 0.00016 -3.13994 D25 3.13826 0.00000 -0.00015 -0.00012 -0.00027 3.13799 D26 0.00018 0.00000 -0.00006 -0.00001 -0.00007 0.00011 D27 3.14047 -0.00001 0.00002 0.00010 0.00012 3.14058 D28 0.00013 -0.00001 0.00012 0.00021 0.00033 0.00047 D29 0.00016 0.00000 0.00003 -0.00002 0.00001 0.00017 D30 -3.13913 0.00000 0.00000 0.00004 0.00004 -3.13909 D31 3.13822 0.00000 -0.00006 -0.00014 -0.00020 3.13803 D32 -0.00107 0.00000 -0.00009 -0.00008 -0.00017 -0.00124 D33 -3.13911 0.00000 0.00033 -0.00023 0.00010 -3.13901 D34 1.05715 0.00000 0.00034 -0.00029 0.00005 1.05719 D35 -1.05163 0.00000 0.00031 -0.00028 0.00003 -1.05160 D36 0.00610 0.00000 0.00042 -0.00011 0.00031 0.00640 D37 -2.08083 0.00000 0.00043 -0.00017 0.00025 -2.08058 D38 2.09357 0.00000 0.00040 -0.00016 0.00024 2.09382 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006899 0.001800 NO RMS Displacement 0.001285 0.001200 NO Predicted change in Energy=-1.278658D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.763784 5.061648 -0.167355 2 17 0 4.406251 4.033402 1.226026 3 6 0 1.334683 5.972154 -1.342724 4 6 0 0.611171 5.252855 -2.292119 5 6 0 -0.373201 5.846888 -3.072302 6 6 0 -0.631632 7.204687 -2.886040 7 6 0 0.070907 7.961218 -1.948560 8 6 0 1.047847 7.325456 -1.189181 9 1 0 1.587043 7.920337 -0.461614 10 6 0 -0.229551 9.423189 -1.766783 11 1 0 0.410955 9.854447 -1.000215 12 1 0 -1.265107 9.589190 -1.457231 13 1 0 -0.063093 9.990125 -2.686858 14 1 0 0.803933 4.197159 -2.441661 15 6 0 -1.152452 5.065658 -4.090086 16 1 0 -1.031412 5.487457 -5.089101 17 1 0 -0.824378 4.027842 -4.113223 18 1 0 -2.220569 5.083653 -3.867236 19 8 0 -1.605795 7.753705 -3.664631 20 1 0 -1.708902 8.684452 -3.462949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.386734 0.000000 3 C 2.062242 4.448794 0.000000 4 C 3.030664 5.316676 1.393632 0.000000 5 C 4.346952 6.678886 2.433927 1.389442 0.000000 6 C 4.848991 7.235081 2.786997 2.388922 1.394667 7 C 4.339561 6.655896 2.433217 2.783011 2.435245 8 C 3.018840 5.286750 1.391861 2.388060 2.784185 9 H 3.105384 5.089629 2.153012 3.379132 3.867485 10 C 5.526415 7.713454 3.812650 4.286546 3.809848 11 H 5.403738 7.402912 4.005345 4.783696 4.579189 12 H 6.196320 8.380391 4.455892 4.798047 4.172382 13 H 6.215225 8.412387 4.461454 4.801268 4.172667 14 H 3.124232 5.143485 2.154057 1.083519 2.122489 15 C 5.542990 7.760527 3.815176 2.525489 1.501145 16 H 6.229639 8.459508 4.457429 3.252110 2.151722 17 H 5.432636 7.474429 4.014668 2.622571 2.143830 18 H 6.207526 8.423722 4.449990 3.244746 2.151097 19 O 6.210582 8.596736 4.148685 3.612890 2.346506 20 H 6.632539 9.000769 4.595141 4.304583 3.160454 6 7 8 9 10 6 C 0.000000 7 C 1.394550 0.000000 8 C 2.390515 1.391136 0.000000 9 H 3.363408 2.123993 1.083499 0.000000 10 C 2.517172 1.503555 2.523064 2.694818 0.000000 11 H 3.415341 2.144599 2.614791 2.326812 1.088052 12 H 2.851077 2.162551 3.247475 3.451243 1.093506 13 H 2.849838 2.163216 3.252335 3.458133 1.093463 14 H 3.362074 3.866344 3.378526 4.289044 5.369817 15 C 2.509268 3.803552 4.285236 5.368411 5.023700 16 H 2.821733 4.146999 4.786536 5.847123 5.212558 17 H 3.411081 4.578073 4.788476 5.856682 5.913490 18 H 2.825996 4.148803 4.783326 5.843197 5.216094 19 O 1.362578 2.408171 3.654184 4.525627 2.878029 20 H 1.919125 2.446255 3.823160 4.522736 2.368795 11 12 13 14 15 11 H 0.000000 12 H 1.757387 0.000000 13 H 1.757241 1.765664 0.000000 14 H 5.851248 5.858671 5.862620 0.000000 15 C 5.909657 5.235166 5.235086 2.701673 0.000000 16 H 6.153861 5.483549 5.194461 3.470201 1.091144 17 H 6.720580 6.178764 6.177612 2.339698 1.088682 18 H 6.156721 5.198163 5.488303 3.459154 1.091266 19 O 3.947089 2.890967 2.887480 4.466706 2.759008 20 H 3.453656 2.244640 2.239595 5.243392 3.714647 16 17 18 19 20 16 H 0.000000 17 H 1.767958 0.000000 18 H 1.752173 1.767652 0.000000 19 O 2.737683 3.833262 2.747394 0.000000 20 H 3.650224 4.784271 3.659372 0.957913 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450869 0.008758 0.008132 2 17 0 3.836846 -0.031205 -0.036775 3 6 0 -0.611298 0.012759 0.025270 4 6 0 -1.333982 1.204349 0.017950 5 6 0 -2.723218 1.222414 0.002272 6 6 0 -3.398096 0.001938 -0.006341 7 6 0 -2.713207 -1.212810 0.002811 8 6 0 -1.322463 -1.183684 0.018458 9 1 0 -0.798564 -2.132092 0.023082 10 6 0 -3.465945 -2.514319 -0.008948 11 1 0 -2.777095 -3.356457 0.003129 12 1 0 -4.088076 -2.615192 -0.902554 13 1 0 -4.118269 -2.614821 0.862851 14 1 0 -0.817627 2.156910 0.022229 15 6 0 -3.496023 2.509291 -0.010308 16 1 0 -4.160478 2.579458 0.852346 17 1 0 -2.821843 3.363973 0.004840 18 1 0 -4.124413 2.582843 -0.899452 19 8 0 -4.759435 0.056604 -0.025931 20 1 0 -5.128649 -0.827278 -0.031358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7766709 0.2469019 0.2173754 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.9095697369 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.8965046373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450869 0.008758 0.008132 2 Cl 2 1.9735 1.100 3.836846 -0.031205 -0.036775 3 C 3 1.9255 1.100 -0.611298 0.012759 0.025270 4 C 4 1.9255 1.100 -1.333982 1.204349 0.017950 5 C 5 1.9255 1.100 -2.723218 1.222414 0.002272 6 C 6 1.9255 1.100 -3.398096 0.001938 -0.006341 7 C 7 1.9255 1.100 -2.713207 -1.212810 0.002811 8 C 8 1.9255 1.100 -1.322463 -1.183684 0.018458 9 H 9 1.4430 1.100 -0.798564 -2.132092 0.023082 10 C 10 1.9255 1.100 -3.465945 -2.514319 -0.008948 11 H 11 1.4430 1.100 -2.777095 -3.356457 0.003129 12 H 12 1.4430 1.100 -4.088076 -2.615192 -0.902554 13 H 13 1.4430 1.100 -4.118269 -2.614821 0.862851 14 H 14 1.4430 1.100 -0.817627 2.156910 0.022229 15 C 15 1.9255 1.100 -3.496023 2.509291 -0.010308 16 H 16 1.4430 1.100 -4.160478 2.579458 0.852346 17 H 17 1.4430 1.100 -2.821843 3.363973 0.004840 18 H 18 1.4430 1.100 -4.124413 2.582843 -0.899452 19 O 19 1.7500 1.100 -4.759435 0.056604 -0.025931 20 H 20 1.4430 1.100 -5.128649 -0.827278 -0.031358 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43351. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.67D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000002 -0.000094 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9377472. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1075 9. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1389 1141. Error on total polarization charges = 0.02535 SCF Done: E(RwB97XD) = -999.354123973 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43351. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.000007119 -0.000000548 0.000040394 2 17 -0.000066432 0.000016124 0.000063111 3 6 -0.000036308 0.000029169 0.000023841 4 6 -0.000001756 -0.000008188 -0.000002754 5 6 0.000018441 -0.000003897 0.000001975 6 6 0.000002795 -0.000010384 0.000021030 7 6 -0.000012474 -0.000004063 -0.000027074 8 6 0.000010448 0.000000230 0.000012817 9 1 -0.000024911 -0.000005202 0.000003371 10 6 0.000012773 0.000038474 -0.000029252 11 1 -0.000018091 -0.000005548 -0.000006509 12 1 -0.000005173 0.000003944 -0.000026673 13 1 0.000003225 -0.000018574 -0.000015378 14 1 -0.000004045 -0.000001452 0.000022624 15 6 0.000008432 -0.000017910 -0.000017571 16 1 0.000033196 -0.000007169 -0.000005352 17 1 0.000023345 -0.000013104 0.000009223 18 1 0.000008891 -0.000000668 -0.000010825 19 8 0.000030709 0.000001593 -0.000038410 20 1 0.000009815 0.000007174 -0.000018585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066432 RMS 0.000021008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042500 RMS 0.000008497 Search for a local minimum. Step number 44 out of a maximum of 101 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 19 20 21 22 23 24 25 26 27 28 29 31 30 33 32 35 34 37 36 38 39 40 41 42 43 44 DE= 8.75D-07 DEPred=-1.28D-07 R=-6.84D+00 Trust test=-6.84D+00 RLast= 3.32D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 1 -1 0 -1 0 -1 0 -1 0 0 1 1 -1 -1 0 0 ITU= 0 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 -1 0 ITU= 0 -1 1 0 Eigenvalues --- 0.00105 0.00157 0.00453 0.00769 0.01386 Eigenvalues --- 0.01573 0.01950 0.02072 0.02133 0.02184 Eigenvalues --- 0.02230 0.02549 0.03118 0.05568 0.06501 Eigenvalues --- 0.06762 0.06936 0.07105 0.07900 0.09847 Eigenvalues --- 0.15268 0.15936 0.15974 0.15997 0.16030 Eigenvalues --- 0.16180 0.16214 0.16731 0.17395 0.18847 Eigenvalues --- 0.21586 0.23400 0.24253 0.24866 0.25786 Eigenvalues --- 0.27412 0.28902 0.31395 0.36601 0.37194 Eigenvalues --- 0.37213 0.37456 0.38296 0.42052 0.43252 Eigenvalues --- 0.44075 0.44898 0.46696 0.48725 0.51205 Eigenvalues --- 0.51450 0.54083 0.55588 0.56827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-1.74773124D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34635 -0.25453 -0.03829 -0.08760 0.03407 Iteration 1 RMS(Cart)= 0.00097958 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51027 -0.00002 -0.00035 -0.00039 -0.00075 4.50953 R2 3.89707 0.00001 -0.00002 0.00007 0.00005 3.89712 R3 2.63358 0.00001 -0.00002 0.00000 -0.00002 2.63356 R4 2.63024 -0.00002 0.00004 -0.00001 0.00003 2.63026 R5 2.62566 -0.00001 0.00002 0.00000 0.00002 2.62569 R6 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R7 2.63554 0.00001 -0.00002 0.00003 0.00001 2.63555 R8 2.83675 0.00001 -0.00001 0.00003 0.00002 2.83678 R9 2.63532 -0.00002 0.00001 0.00000 0.00001 2.63533 R10 2.57490 0.00000 0.00002 -0.00001 0.00001 2.57490 R11 2.62887 0.00000 -0.00001 -0.00002 -0.00003 2.62884 R12 2.84131 0.00000 0.00000 -0.00002 -0.00003 2.84128 R13 2.04752 -0.00001 0.00001 0.00001 0.00001 2.04753 R14 2.05612 -0.00001 0.00001 0.00000 0.00000 2.05613 R15 2.06643 0.00000 0.00000 0.00001 0.00000 2.06643 R16 2.06635 -0.00001 0.00000 0.00000 0.00001 2.06635 R17 2.06196 0.00000 0.00000 -0.00001 -0.00001 2.06196 R18 2.05731 0.00001 -0.00001 0.00001 0.00001 2.05732 R19 2.06219 0.00001 0.00000 0.00001 0.00001 2.06220 R20 1.81019 0.00001 0.00000 0.00001 0.00000 1.81020 A1 2.11783 0.00000 0.00028 0.00008 0.00036 2.11819 A2 2.10507 -0.00001 -0.00028 -0.00008 -0.00036 2.10472 A3 2.06008 0.00001 -0.00001 -0.00001 -0.00002 2.06006 A4 2.12900 -0.00001 -0.00001 0.00001 0.00000 2.12899 A5 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A6 2.05454 0.00000 0.00001 -0.00001 0.00000 2.05454 A7 2.06294 0.00000 0.00002 -0.00001 0.00001 2.06295 A8 2.12466 -0.00001 0.00002 -0.00007 -0.00005 2.12461 A9 2.09558 0.00001 -0.00004 0.00008 0.00004 2.09562 A10 2.12302 0.00001 0.00000 -0.00001 -0.00001 2.12301 A11 2.03581 0.00002 -0.00001 0.00008 0.00007 2.03588 A12 2.12435 -0.00002 0.00001 -0.00007 -0.00006 2.12429 A13 2.06328 0.00000 -0.00001 0.00000 -0.00002 2.06326 A14 2.10376 0.00000 0.00002 0.00000 0.00002 2.10378 A15 2.11614 0.00000 -0.00001 0.00000 0.00000 2.11613 A16 2.12805 0.00000 0.00002 0.00002 0.00004 2.12809 A17 2.10058 0.00000 0.00000 -0.00003 -0.00002 2.10056 A18 2.05456 0.00001 -0.00002 0.00000 -0.00002 2.05454 A19 1.93150 -0.00001 0.00001 0.00000 0.00001 1.93151 A20 1.95096 0.00000 0.00001 -0.00001 0.00000 1.95096 A21 1.95195 -0.00001 0.00001 0.00003 0.00004 1.95199 A22 1.87325 0.00000 0.00000 -0.00010 -0.00010 1.87315 A23 1.87308 0.00002 -0.00002 0.00009 0.00007 1.87315 A24 1.87932 0.00001 -0.00001 -0.00002 -0.00003 1.87929 A25 1.94121 -0.00001 0.00000 0.00005 0.00005 1.94126 A26 1.93273 -0.00001 0.00002 -0.00001 0.00002 1.93275 A27 1.94019 -0.00001 0.00000 -0.00006 -0.00005 1.94014 A28 1.89190 0.00001 0.00000 0.00001 0.00001 1.89192 A29 1.86416 0.00001 -0.00002 0.00002 0.00000 1.86416 A30 1.89127 0.00001 -0.00001 -0.00002 -0.00003 1.89124 A31 1.92639 0.00000 0.00001 0.00000 0.00001 1.92640 A32 3.15631 0.00000 0.00066 0.00026 0.00092 3.15724 A33 3.12599 -0.00004 -0.00005 -0.00053 -0.00058 3.12541 D1 3.11864 -0.00001 -0.00042 -0.00050 -0.00093 3.11771 D2 -0.02057 0.00000 -0.00039 -0.00050 -0.00089 -0.02146 D3 -0.00168 0.00000 -0.00002 -0.00001 -0.00003 -0.00171 D4 -3.14090 0.00000 0.00002 -0.00001 0.00001 -3.14089 D5 -3.11884 0.00001 0.00040 0.00053 0.00093 -3.11791 D6 0.02036 0.00000 0.00040 0.00046 0.00087 0.02123 D7 0.00165 0.00000 0.00001 0.00004 0.00005 0.00170 D8 3.14085 0.00000 0.00001 -0.00003 -0.00002 3.14083 D9 -0.00010 0.00000 0.00002 -0.00006 -0.00004 -0.00014 D10 -3.13786 0.00000 0.00009 0.00015 0.00025 -3.13762 D11 3.13917 0.00000 -0.00002 -0.00006 -0.00007 3.13909 D12 0.00141 0.00000 0.00006 0.00015 0.00021 0.00162 D13 0.00202 0.00000 -0.00001 0.00009 0.00009 0.00211 D14 -3.13810 0.00000 0.00008 0.00003 0.00011 -3.13799 D15 3.13985 0.00000 -0.00008 -0.00011 -0.00020 3.13965 D16 -0.00027 0.00000 0.00000 -0.00018 -0.00017 -0.00045 D17 -2.11486 0.00000 -0.00020 -0.00074 -0.00094 -2.11580 D18 -0.00997 0.00000 -0.00018 -0.00070 -0.00088 -0.01085 D19 2.09345 0.00000 -0.00018 -0.00076 -0.00094 2.09251 D20 1.03064 0.00000 -0.00012 -0.00053 -0.00065 1.02998 D21 3.13553 0.00000 -0.00010 -0.00049 -0.00059 3.13494 D22 -1.04424 0.00000 -0.00010 -0.00055 -0.00065 -1.04489 D23 -0.00206 0.00000 0.00000 -0.00006 -0.00007 -0.00212 D24 -3.13994 0.00000 0.00007 0.00003 0.00010 -3.13984 D25 3.13799 0.00000 -0.00009 0.00001 -0.00009 3.13790 D26 0.00011 0.00000 -0.00002 0.00010 0.00007 0.00018 D27 3.14058 -0.00001 -0.00001 -0.00051 -0.00053 3.14006 D28 0.00047 -0.00001 0.00007 -0.00058 -0.00051 -0.00004 D29 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D30 -3.13909 0.00000 0.00000 0.00006 0.00006 -3.13903 D31 3.13803 0.00000 -0.00007 -0.00009 -0.00017 3.13786 D32 -0.00124 0.00000 -0.00007 -0.00003 -0.00010 -0.00134 D33 -3.13901 -0.00001 -0.00009 -0.00024 -0.00032 -3.13934 D34 1.05719 0.00000 -0.00010 -0.00011 -0.00021 1.05699 D35 -1.05160 0.00000 -0.00010 -0.00010 -0.00020 -1.05180 D36 0.00640 -0.00001 -0.00001 -0.00014 -0.00016 0.00625 D37 -2.08058 0.00000 -0.00002 -0.00002 -0.00004 -2.08061 D38 2.09382 0.00000 -0.00002 -0.00001 -0.00003 2.09378 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004719 0.001800 NO RMS Displacement 0.000979 0.001200 YES Predicted change in Energy=-4.478212D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.763690 5.061545 -0.167296 2 17 0 4.404834 4.035412 1.228523 3 6 0 1.335241 5.971909 -1.343613 4 6 0 0.611493 5.252755 -2.292922 5 6 0 -0.373105 5.846906 -3.072753 6 6 0 -0.631548 7.204667 -2.886181 7 6 0 0.071269 7.961077 -1.948803 8 6 0 1.048422 7.325201 -1.189823 9 1 0 1.587796 7.919974 -0.462290 10 6 0 -0.229259 9.422963 -1.766572 11 1 0 0.411278 9.854038 -0.999923 12 1 0 -1.264769 9.588805 -1.456776 13 1 0 -0.063036 9.990202 -2.686506 14 1 0 0.804204 4.197078 -2.442662 15 6 0 -1.152801 5.065690 -4.090225 16 1 0 -1.032880 5.487951 -5.089174 17 1 0 -0.824232 4.028044 -4.114067 18 1 0 -2.220731 5.083036 -3.866409 19 8 0 -1.606005 7.753835 -3.664303 20 1 0 -1.709379 8.684435 -3.462068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.386340 0.000000 3 C 2.062269 4.448406 0.000000 4 C 3.030973 5.317137 1.393621 0.000000 5 C 4.347177 6.679161 2.433925 1.389454 0.000000 6 C 4.849015 7.234647 2.787017 2.388946 1.394674 7 C 4.339376 6.654776 2.433242 2.783032 2.435252 8 C 3.018583 5.285510 1.391875 2.388047 2.784155 9 H 3.104893 5.087669 2.153014 3.379118 3.867462 10 C 5.526065 7.711752 3.812653 4.286553 3.809854 11 H 5.403249 7.400735 4.005341 4.783695 4.579191 12 H 6.195750 8.378270 4.455871 4.798002 4.172320 13 H 6.215179 8.411233 4.461526 4.801385 4.172796 14 H 3.124769 5.144733 2.154051 1.083520 2.122500 15 C 5.543310 7.761306 3.815162 2.525475 1.501158 16 H 6.230622 8.461201 4.457739 3.252431 2.151769 17 H 5.433075 7.475725 4.014642 2.622555 2.143854 18 H 6.207121 8.423418 4.449666 3.244405 2.151073 19 O 6.210613 8.596313 4.148708 3.612946 2.346562 20 H 6.632435 8.999926 4.595145 4.304623 3.160501 6 7 8 9 10 6 C 0.000000 7 C 1.394556 0.000000 8 C 2.390493 1.391121 0.000000 9 H 3.363391 2.123974 1.083505 0.000000 10 C 2.517181 1.503541 2.523036 2.694775 0.000000 11 H 3.415351 2.144593 2.614772 2.326768 1.088055 12 H 2.851014 2.162541 3.247463 3.451250 1.093507 13 H 2.849962 2.163236 3.252327 3.458067 1.093467 14 H 3.362095 3.866366 3.378521 4.289038 5.369825 15 C 2.509312 3.803591 4.285220 5.368401 5.023756 16 H 2.821588 4.146979 4.786674 5.847285 5.212467 17 H 3.411124 4.578105 4.788453 5.856661 5.913534 18 H 2.826246 4.148927 4.783177 5.843041 5.216344 19 O 1.362581 2.408139 3.654142 4.525577 2.877985 20 H 1.919136 2.446206 3.823098 4.522658 2.368731 11 12 13 14 15 11 H 0.000000 12 H 1.757327 0.000000 13 H 1.757293 1.765649 0.000000 14 H 5.851247 5.858613 5.862751 0.000000 15 C 5.909703 5.235089 5.235345 2.701633 0.000000 16 H 6.153884 5.483164 5.194581 3.470628 1.091140 17 H 6.720609 6.178781 6.177757 2.339652 1.088685 18 H 6.156840 5.198283 5.488907 3.458643 1.091270 19 O 3.947050 2.890800 2.887589 4.466770 2.759154 20 H 3.453595 2.244272 2.239859 5.243440 3.714792 16 17 18 19 20 16 H 0.000000 17 H 1.767965 0.000000 18 H 1.752170 1.767641 0.000000 19 O 2.737327 3.833403 2.748073 0.000000 20 H 3.650019 4.784409 3.659925 0.957915 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450918 0.009342 0.008440 2 17 0 3.836430 -0.032799 -0.038202 3 6 0 -0.611269 0.013314 0.026312 4 6 0 -1.334403 1.204616 0.018683 5 6 0 -2.723651 1.222141 0.002406 6 6 0 -3.398067 0.001404 -0.006547 7 6 0 -2.712713 -1.213086 0.002954 8 6 0 -1.322004 -1.183398 0.019225 9 1 0 -0.797736 -2.131609 0.024058 10 6 0 -3.464907 -2.514888 -0.009307 11 1 0 -2.775719 -3.356753 0.002808 12 1 0 -4.086630 -2.615885 -0.903185 13 1 0 -4.117569 -2.615825 0.862193 14 1 0 -0.818421 2.157379 0.023152 15 6 0 -3.496889 2.508766 -0.010821 16 1 0 -4.162450 2.578550 0.851005 17 1 0 -2.823032 3.363689 0.005300 18 1 0 -4.124189 2.582262 -0.900744 19 8 0 -4.759423 0.055466 -0.026852 20 1 0 -5.128244 -0.828579 -0.032936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7765656 0.2469148 0.2173852 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.9259339037 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.9128688014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450918 0.009342 0.008440 2 Cl 2 1.9735 1.100 3.836430 -0.032799 -0.038202 3 C 3 1.9255 1.100 -0.611269 0.013314 0.026312 4 C 4 1.9255 1.100 -1.334403 1.204616 0.018683 5 C 5 1.9255 1.100 -2.723651 1.222141 0.002406 6 C 6 1.9255 1.100 -3.398067 0.001404 -0.006547 7 C 7 1.9255 1.100 -2.712713 -1.213086 0.002954 8 C 8 1.9255 1.100 -1.322004 -1.183398 0.019225 9 H 9 1.4430 1.100 -0.797736 -2.131609 0.024058 10 C 10 1.9255 1.100 -3.464907 -2.514888 -0.009307 11 H 11 1.4430 1.100 -2.775719 -3.356753 0.002808 12 H 12 1.4430 1.100 -4.086630 -2.615885 -0.903185 13 H 13 1.4430 1.100 -4.117569 -2.615825 0.862193 14 H 14 1.4430 1.100 -0.818421 2.157379 0.023152 15 C 15 1.9255 1.100 -3.496889 2.508766 -0.010821 16 H 16 1.4430 1.100 -4.162450 2.578550 0.851005 17 H 17 1.4430 1.100 -2.823032 3.363689 0.005300 18 H 18 1.4430 1.100 -4.124189 2.582262 -0.900744 19 O 19 1.7500 1.100 -4.759423 0.055466 -0.026852 20 H 20 1.4430 1.100 -5.128244 -0.828579 -0.032936 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43351. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.67D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000002 -0.000053 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9366867. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1755. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1416 1106. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1758 1670. Error on total polarization charges = 0.02535 SCF Done: E(RwB97XD) = -999.354123311 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43351. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 0.000005543 0.000005681 0.000050879 2 17 -0.000070250 0.000013229 0.000055234 3 6 -0.000034370 0.000029980 0.000029356 4 6 0.000002221 -0.000004865 -0.000007950 5 6 0.000013244 -0.000009404 0.000003391 6 6 0.000006055 -0.000003542 0.000021760 7 6 -0.000015383 -0.000014390 -0.000031990 8 6 0.000018188 0.000000471 0.000018972 9 1 -0.000028622 -0.000006622 0.000003000 10 6 0.000007994 0.000048908 -0.000027260 11 1 -0.000013001 -0.000005201 -0.000013046 12 1 -0.000009046 0.000001364 -0.000028231 13 1 0.000006785 -0.000020851 -0.000011395 14 1 -0.000005646 -0.000001708 0.000025222 15 6 0.000009198 -0.000010060 -0.000018028 16 1 0.000035505 -0.000006430 -0.000005428 17 1 0.000023968 -0.000010331 0.000011039 18 1 0.000007746 -0.000000164 -0.000012711 19 8 0.000025012 -0.000010041 -0.000041230 20 1 0.000014860 0.000003979 -0.000021582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070250 RMS 0.000022135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029345 RMS 0.000008192 Search for a local minimum. Step number 45 out of a maximum of 101 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 19 20 21 22 23 24 25 26 27 28 29 31 30 33 32 35 34 37 36 38 39 40 41 42 43 44 45 DE= 6.62D-07 DEPred=-4.48D-08 R=-1.48D+01 Trust test=-1.48D+01 RLast= 3.18D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 1 -1 0 -1 0 -1 0 -1 0 0 1 1 -1 -1 0 ITU= 0 0 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 -1 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00104 0.00156 0.00321 0.00634 0.01369 Eigenvalues --- 0.01560 0.01889 0.02041 0.02165 0.02187 Eigenvalues --- 0.02292 0.02531 0.03126 0.05361 0.06599 Eigenvalues --- 0.06717 0.06927 0.07091 0.07828 0.09957 Eigenvalues --- 0.15520 0.15914 0.15931 0.15986 0.16019 Eigenvalues --- 0.16083 0.16180 0.16655 0.17366 0.18502 Eigenvalues --- 0.21366 0.23284 0.24351 0.24834 0.25821 Eigenvalues --- 0.27022 0.28696 0.31460 0.36439 0.37179 Eigenvalues --- 0.37195 0.37446 0.38076 0.42005 0.43082 Eigenvalues --- 0.44127 0.44806 0.46742 0.48339 0.51185 Eigenvalues --- 0.51438 0.54535 0.55581 0.56641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-1.39301867D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53691 -0.29391 -1.06200 0.24789 0.57111 Iteration 1 RMS(Cart)= 0.00049944 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50953 -0.00002 0.00007 -0.00032 -0.00026 4.50927 R2 3.89712 0.00001 0.00001 0.00003 0.00004 3.89717 R3 2.63356 0.00001 0.00002 0.00001 0.00002 2.63358 R4 2.63026 -0.00002 -0.00002 -0.00001 -0.00003 2.63023 R5 2.62569 -0.00001 -0.00001 -0.00001 -0.00001 2.62568 R6 2.04756 0.00000 -0.00001 0.00000 0.00000 2.04755 R7 2.63555 -0.00001 -0.00003 0.00002 -0.00001 2.63554 R8 2.83678 0.00000 0.00000 0.00001 0.00000 2.83678 R9 2.63533 -0.00002 0.00000 -0.00003 -0.00004 2.63529 R10 2.57490 0.00000 0.00002 0.00000 0.00002 2.57493 R11 2.62884 0.00001 0.00002 0.00000 0.00002 2.62886 R12 2.84128 0.00001 0.00000 0.00005 0.00005 2.84133 R13 2.04753 -0.00002 -0.00002 -0.00003 -0.00005 2.04748 R14 2.05613 -0.00001 -0.00001 -0.00001 -0.00002 2.05610 R15 2.06643 0.00000 -0.00001 0.00001 0.00000 2.06643 R16 2.06635 -0.00002 -0.00002 -0.00004 -0.00005 2.06630 R17 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 R18 2.05732 0.00000 0.00001 0.00000 0.00001 2.05732 R19 2.06220 0.00001 0.00000 0.00002 0.00002 2.06222 R20 1.81020 0.00001 0.00001 0.00001 0.00001 1.81021 A1 2.11819 -0.00001 -0.00033 0.00015 -0.00018 2.11801 A2 2.10472 0.00000 0.00031 -0.00016 0.00015 2.10486 A3 2.06006 0.00001 0.00002 0.00000 0.00003 2.06009 A4 2.12899 0.00000 0.00000 -0.00001 -0.00001 2.12898 A5 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A6 2.05454 0.00000 0.00000 0.00001 0.00001 2.05455 A7 2.06295 0.00000 -0.00001 0.00000 -0.00002 2.06294 A8 2.12461 0.00001 -0.00001 0.00004 0.00003 2.12464 A9 2.09562 0.00000 0.00002 -0.00004 -0.00002 2.09560 A10 2.12301 0.00001 0.00001 0.00001 0.00003 2.12304 A11 2.03588 0.00000 0.00000 -0.00001 -0.00001 2.03587 A12 2.12429 -0.00001 -0.00001 -0.00001 -0.00002 2.12427 A13 2.06326 0.00000 0.00001 -0.00001 0.00000 2.06326 A14 2.10378 0.00000 -0.00003 0.00002 -0.00001 2.10378 A15 2.11613 0.00000 0.00001 -0.00001 0.00000 2.11614 A16 2.12809 -0.00001 -0.00004 0.00001 -0.00003 2.12806 A17 2.10056 0.00000 0.00001 -0.00002 -0.00001 2.10055 A18 2.05454 0.00001 0.00003 0.00001 0.00004 2.05458 A19 1.93151 -0.00001 0.00000 -0.00005 -0.00005 1.93146 A20 1.95096 -0.00001 -0.00001 -0.00002 -0.00003 1.95093 A21 1.95199 -0.00001 -0.00004 -0.00005 -0.00009 1.95190 A22 1.87315 0.00001 -0.00001 0.00003 0.00002 1.87318 A23 1.87315 0.00001 0.00007 0.00003 0.00010 1.87325 A24 1.87929 0.00001 0.00000 0.00007 0.00006 1.87935 A25 1.94126 -0.00001 -0.00001 -0.00004 -0.00005 1.94121 A26 1.93275 -0.00001 -0.00004 -0.00003 -0.00006 1.93268 A27 1.94014 0.00000 -0.00001 -0.00001 -0.00002 1.94012 A28 1.89192 0.00001 0.00000 0.00005 0.00005 1.89197 A29 1.86416 0.00001 0.00003 0.00001 0.00004 1.86420 A30 1.89124 0.00001 0.00002 0.00003 0.00005 1.89129 A31 1.92640 -0.00001 -0.00001 -0.00003 -0.00003 1.92637 A32 3.15724 -0.00003 -0.00070 0.00004 -0.00065 3.15659 A33 3.12541 -0.00003 -0.00016 -0.00026 -0.00042 3.12499 D1 3.11771 -0.00001 -0.00046 0.00006 -0.00041 3.11730 D2 -0.02146 0.00000 -0.00034 0.00010 -0.00023 -0.02170 D3 -0.00171 -0.00001 -0.00010 -0.00007 -0.00017 -0.00188 D4 -3.14089 0.00000 0.00002 -0.00002 0.00000 -3.14088 D5 -3.11791 0.00001 0.00044 -0.00007 0.00037 -3.11753 D6 0.02123 0.00000 0.00041 -0.00017 0.00024 0.02147 D7 0.00170 0.00000 0.00008 0.00006 0.00014 0.00183 D8 3.14083 0.00000 0.00004 -0.00004 0.00000 3.14083 D9 -0.00014 0.00000 0.00005 0.00000 0.00005 -0.00009 D10 -3.13762 0.00000 0.00007 -0.00002 0.00005 -3.13757 D11 3.13909 0.00000 -0.00007 -0.00004 -0.00012 3.13898 D12 0.00162 0.00000 -0.00005 -0.00007 -0.00012 0.00150 D13 0.00211 0.00000 0.00003 0.00008 0.00011 0.00222 D14 -3.13799 0.00000 -0.00008 -0.00002 -0.00011 -3.13810 D15 3.13965 0.00000 0.00001 0.00010 0.00011 3.13977 D16 -0.00045 0.00000 -0.00010 0.00000 -0.00010 -0.00055 D17 -2.11580 0.00000 0.00013 0.00010 0.00024 -2.11557 D18 -0.01085 0.00000 0.00010 0.00012 0.00022 -0.01063 D19 2.09251 0.00000 0.00011 0.00012 0.00023 2.09274 D20 1.02998 0.00000 0.00015 0.00008 0.00023 1.03021 D21 3.13494 0.00000 0.00012 0.00009 0.00022 3.13516 D22 -1.04489 0.00000 0.00013 0.00010 0.00022 -1.04466 D23 -0.00212 0.00000 -0.00005 -0.00009 -0.00014 -0.00227 D24 -3.13984 0.00000 -0.00001 -0.00015 -0.00016 -3.14000 D25 3.13790 0.00000 0.00007 0.00002 0.00008 3.13798 D26 0.00018 0.00000 0.00011 -0.00004 0.00007 0.00025 D27 3.14006 0.00000 -0.00082 0.00024 -0.00058 3.13947 D28 -0.00004 -0.00001 -0.00093 0.00013 -0.00080 -0.00084 D29 0.00017 0.00000 0.00000 0.00002 0.00002 0.00019 D30 -3.13903 0.00000 0.00003 0.00011 0.00015 -3.13888 D31 3.13786 0.00000 -0.00004 0.00008 0.00003 3.13789 D32 -0.00134 0.00000 -0.00001 0.00017 0.00016 -0.00117 D33 -3.13934 0.00000 -0.00012 0.00020 0.00007 -3.13926 D34 1.05699 0.00000 -0.00010 0.00021 0.00010 1.05709 D35 -1.05180 0.00000 -0.00006 0.00017 0.00011 -1.05169 D36 0.00625 0.00000 -0.00008 0.00014 0.00006 0.00630 D37 -2.08061 0.00000 -0.00006 0.00015 0.00009 -2.08053 D38 2.09378 0.00000 -0.00002 0.00011 0.00009 2.09388 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002917 0.001800 NO RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-2.511676D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.763770 5.061681 -0.167259 2 17 0 4.403781 4.033868 1.228426 3 6 0 1.335553 5.972257 -1.343733 4 6 0 0.611863 5.252975 -2.293005 5 6 0 -0.372938 5.846950 -3.072701 6 6 0 -0.631591 7.204654 -2.886066 7 6 0 0.071276 7.961215 -1.948876 8 6 0 1.048623 7.325513 -1.189980 9 1 0 1.587954 7.920332 -0.462491 10 6 0 -0.229383 9.423114 -1.766749 11 1 0 0.411288 9.854295 -1.000289 12 1 0 -1.264846 9.588836 -1.456722 13 1 0 -0.063434 9.990164 -2.686815 14 1 0 0.804681 4.197311 -2.442698 15 6 0 -1.152641 5.065641 -4.090100 16 1 0 -1.032699 5.487857 -5.089067 17 1 0 -0.824009 4.028008 -4.113815 18 1 0 -2.220575 5.083006 -3.866256 19 8 0 -1.606167 7.753692 -3.664150 20 1 0 -1.710026 8.684154 -3.461495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.386205 0.000000 3 C 2.062291 4.448301 0.000000 4 C 3.030857 5.316516 1.393632 0.000000 5 C 4.347088 6.678623 2.433921 1.389447 0.000000 6 C 4.848991 7.234493 2.786978 2.388922 1.394666 7 C 4.339467 6.655065 2.433217 2.783024 2.435246 8 C 3.018712 5.285896 1.391858 2.388061 2.784173 9 H 3.105091 5.088485 2.152972 3.379102 3.867454 10 C 5.526250 7.712409 3.812661 4.286572 3.809865 11 H 5.403449 7.401658 4.005301 4.783669 4.579160 12 H 6.195772 8.378605 4.455837 4.798031 4.172361 13 H 6.215399 8.412050 4.461458 4.801257 4.172639 14 H 3.124546 5.143674 2.154062 1.083519 2.122499 15 C 5.543192 7.760483 3.815179 2.525494 1.501160 16 H 6.230489 8.460503 4.457666 3.252340 2.151735 17 H 5.432858 7.474581 4.014619 2.622522 2.143813 18 H 6.206991 8.422504 4.449712 3.244490 2.151071 19 O 6.210597 8.596154 4.148682 3.612932 2.346557 20 H 6.632432 8.999954 4.595090 4.304594 3.160489 6 7 8 9 10 6 C 0.000000 7 C 1.394536 0.000000 8 C 2.390488 1.391131 0.000000 9 H 3.363374 2.123987 1.083480 0.000000 10 C 2.517182 1.503568 2.523072 2.694839 0.000000 11 H 3.415310 2.144569 2.614750 2.326797 1.088042 12 H 2.851028 2.162542 3.247448 3.451213 1.093509 13 H 2.849836 2.163177 3.252314 3.458165 1.093438 14 H 3.362077 3.866357 3.378529 4.289011 5.369843 15 C 2.509296 3.803572 4.285239 5.368395 5.023737 16 H 2.821612 4.146933 4.786622 5.847218 5.212424 17 H 3.411081 4.578058 4.788434 5.856613 5.913499 18 H 2.826135 4.148857 4.783194 5.843024 5.216255 19 O 1.362592 2.408121 3.654143 4.525572 2.877957 20 H 1.919131 2.446160 3.823066 4.522624 2.368656 11 12 13 14 15 11 H 0.000000 12 H 1.757334 0.000000 13 H 1.757325 1.765667 0.000000 14 H 5.851219 5.858638 5.862624 0.000000 15 C 5.909654 5.235128 5.235122 2.701674 0.000000 16 H 6.153777 5.483233 5.194329 3.470554 1.091141 17 H 6.720537 6.178778 6.177549 2.339643 1.088689 18 H 6.156758 5.198248 5.488583 3.458779 1.091279 19 O 3.947000 2.890847 2.887389 4.466764 2.759119 20 H 3.453511 2.244048 2.239879 5.243421 3.714762 16 17 18 19 20 16 H 0.000000 17 H 1.768001 0.000000 18 H 1.752204 1.767683 0.000000 19 O 2.737382 3.833366 2.747892 0.000000 20 H 3.650216 4.784375 3.659612 0.957923 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450936 0.008959 0.008620 2 17 0 3.836318 -0.031750 -0.038959 3 6 0 -0.611272 0.013032 0.026699 4 6 0 -1.334141 1.204508 0.019022 5 6 0 -2.723374 1.222332 0.002399 6 6 0 -3.398026 0.001736 -0.006795 7 6 0 -2.712960 -1.212892 0.002936 8 6 0 -1.322237 -1.183524 0.019511 9 1 0 -0.798162 -2.131812 0.024379 10 6 0 -3.465471 -2.514541 -0.009387 11 1 0 -2.776448 -3.356521 0.003008 12 1 0 -4.086943 -2.615469 -0.903450 13 1 0 -4.118374 -2.615127 0.861938 14 1 0 -0.817945 2.157154 0.023566 15 6 0 -3.496375 2.509101 -0.010939 16 1 0 -4.161948 2.579007 0.850869 17 1 0 -2.822304 3.363860 0.005182 18 1 0 -4.123614 2.582649 -0.900912 19 8 0 -4.759379 0.056085 -0.027308 20 1 0 -5.128350 -0.827901 -0.034070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7765803 0.2469178 0.2173884 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.9324962951 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.9194311442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450936 0.008959 0.008620 2 Cl 2 1.9735 1.100 3.836318 -0.031750 -0.038959 3 C 3 1.9255 1.100 -0.611272 0.013032 0.026699 4 C 4 1.9255 1.100 -1.334141 1.204508 0.019022 5 C 5 1.9255 1.100 -2.723374 1.222332 0.002399 6 C 6 1.9255 1.100 -3.398026 0.001736 -0.006795 7 C 7 1.9255 1.100 -2.712960 -1.212892 0.002936 8 C 8 1.9255 1.100 -1.322237 -1.183524 0.019511 9 H 9 1.4430 1.100 -0.798162 -2.131812 0.024379 10 C 10 1.9255 1.100 -3.465471 -2.514541 -0.009387 11 H 11 1.4430 1.100 -2.776448 -3.356521 0.003008 12 H 12 1.4430 1.100 -4.086943 -2.615469 -0.903450 13 H 13 1.4430 1.100 -4.118374 -2.615127 0.861938 14 H 14 1.4430 1.100 -0.817945 2.157154 0.023566 15 C 15 1.9255 1.100 -3.496375 2.509101 -0.010939 16 H 16 1.4430 1.100 -4.161948 2.579007 0.850869 17 H 17 1.4430 1.100 -2.822304 3.363860 0.005182 18 H 18 1.4430 1.100 -4.123614 2.582649 -0.900912 19 O 19 1.7500 1.100 -4.759379 0.056085 -0.027308 20 H 20 1.4430 1.100 -5.128350 -0.827901 -0.034070 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43351. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.67D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000000 0.000030 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9366867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1755. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 489 419. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1457 1132. Error on total polarization charges = 0.02535 SCF Done: E(RwB97XD) = -999.354123426 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43351. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.000032516 0.000002139 0.000027087 2 17 -0.000039613 0.000012974 0.000076822 3 6 -0.000017389 0.000019123 0.000025340 4 6 -0.000006360 -0.000003624 0.000004315 5 6 0.000011667 -0.000010204 0.000003282 6 6 0.000007618 0.000006383 -0.000003770 7 6 -0.000007880 -0.000000464 -0.000016227 8 6 -0.000004729 -0.000005645 0.000011977 9 1 -0.000019379 0.000005616 0.000011129 10 6 0.000004714 0.000010441 -0.000020319 11 1 -0.000010324 0.000004108 -0.000010592 12 1 -0.000007485 0.000006330 -0.000029183 13 1 0.000008644 -0.000005032 -0.000019375 14 1 -0.000003615 -0.000001725 0.000022931 15 6 0.000013839 -0.000009438 -0.000008183 16 1 0.000032017 -0.000011623 -0.000006949 17 1 0.000018158 -0.000008807 0.000004886 18 1 0.000015186 -0.000002618 -0.000016730 19 8 0.000020840 -0.000005407 -0.000028176 20 1 0.000016608 -0.000002524 -0.000028263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076822 RMS 0.000018177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035166 RMS 0.000004873 Search for a local minimum. Step number 46 out of a maximum of 101 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 19 20 21 22 23 24 25 26 27 28 29 31 30 33 32 35 34 37 36 38 39 40 41 42 43 44 45 46 DE= -1.15D-07 DEPred=-2.51D-09 R= 4.59D+01 Trust test= 4.59D+01 RLast= 1.66D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 1 -1 0 -1 0 -1 0 -1 0 0 1 1 -1 -1 ITU= 0 0 0 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 ITU= -1 0 0 -1 1 0 Eigenvalues --- 0.00098 0.00164 0.00474 0.00530 0.01091 Eigenvalues --- 0.01391 0.01606 0.01998 0.02151 0.02179 Eigenvalues --- 0.02199 0.02300 0.03115 0.04646 0.06591 Eigenvalues --- 0.06664 0.06894 0.07101 0.09102 0.09759 Eigenvalues --- 0.13367 0.15714 0.15926 0.15982 0.15999 Eigenvalues --- 0.16039 0.16170 0.16295 0.17314 0.18201 Eigenvalues --- 0.21165 0.23237 0.24163 0.24802 0.25683 Eigenvalues --- 0.26609 0.28726 0.31202 0.36451 0.37028 Eigenvalues --- 0.37185 0.37354 0.38005 0.41457 0.42423 Eigenvalues --- 0.43971 0.44417 0.46598 0.46875 0.50780 Eigenvalues --- 0.51382 0.53733 0.55398 0.56336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-9.41207094D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97154 0.69487 -0.52457 -0.22818 0.08634 Iteration 1 RMS(Cart)= 0.00077777 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50927 0.00001 -0.00055 -0.00003 -0.00057 4.50870 R2 3.89717 0.00000 0.00002 0.00005 0.00007 3.89724 R3 2.63358 0.00001 -0.00002 0.00002 0.00001 2.63359 R4 2.63023 -0.00001 0.00002 -0.00004 -0.00002 2.63021 R5 2.62568 0.00000 0.00002 -0.00002 0.00000 2.62568 R6 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R7 2.63554 0.00001 0.00000 0.00003 0.00003 2.63557 R8 2.83678 0.00000 0.00001 0.00001 0.00002 2.83680 R9 2.63529 -0.00001 0.00001 -0.00004 -0.00003 2.63526 R10 2.57493 0.00000 0.00001 -0.00001 0.00000 2.57493 R11 2.62886 0.00000 -0.00002 0.00001 -0.00001 2.62884 R12 2.84133 0.00000 -0.00002 0.00004 0.00002 2.84135 R13 2.04748 0.00000 0.00000 -0.00003 -0.00003 2.04745 R14 2.05610 0.00000 0.00000 -0.00001 -0.00002 2.05609 R15 2.06643 0.00000 -0.00001 0.00001 0.00000 2.06644 R16 2.06630 0.00000 0.00000 -0.00003 -0.00003 2.06627 R17 2.06196 0.00000 -0.00001 0.00000 0.00000 2.06195 R18 2.05732 0.00000 0.00000 0.00001 0.00001 2.05733 R19 2.06222 0.00000 0.00000 0.00001 0.00002 2.06223 R20 1.81021 0.00000 0.00000 0.00001 0.00001 1.81022 A1 2.11801 0.00001 0.00028 0.00009 0.00037 2.11838 A2 2.10486 -0.00001 -0.00028 -0.00009 -0.00038 2.10449 A3 2.06009 0.00000 -0.00001 0.00001 0.00000 2.06009 A4 2.12898 0.00000 -0.00001 -0.00001 -0.00002 2.12896 A5 2.09965 0.00000 0.00001 0.00000 0.00001 2.09966 A6 2.05455 0.00000 0.00000 0.00001 0.00001 2.05456 A7 2.06294 0.00000 0.00001 -0.00001 0.00000 2.06294 A8 2.12464 0.00000 -0.00002 0.00002 0.00000 2.12464 A9 2.09560 0.00000 0.00001 -0.00001 0.00000 2.09560 A10 2.12304 0.00000 -0.00001 0.00001 0.00001 2.12305 A11 2.03587 0.00000 0.00004 0.00000 0.00004 2.03591 A12 2.12427 0.00000 -0.00003 -0.00001 -0.00005 2.12423 A13 2.06326 0.00000 -0.00002 0.00000 -0.00002 2.06324 A14 2.10378 0.00000 0.00002 0.00002 0.00004 2.10382 A15 2.11614 0.00000 0.00000 -0.00002 -0.00002 2.11612 A16 2.12806 0.00000 0.00003 0.00000 0.00003 2.12809 A17 2.10055 0.00000 -0.00002 -0.00002 -0.00003 2.10051 A18 2.05458 0.00000 -0.00002 0.00002 0.00000 2.05458 A19 1.93146 0.00000 0.00001 -0.00006 -0.00005 1.93140 A20 1.95093 0.00000 0.00000 -0.00003 -0.00003 1.95090 A21 1.95190 0.00000 0.00003 -0.00005 -0.00002 1.95189 A22 1.87318 0.00000 -0.00006 0.00004 -0.00001 1.87316 A23 1.87325 0.00000 0.00004 0.00004 0.00007 1.87333 A24 1.87935 0.00000 -0.00002 0.00006 0.00004 1.87939 A25 1.94121 0.00000 0.00004 -0.00005 -0.00001 1.94119 A26 1.93268 0.00000 0.00002 -0.00004 -0.00003 1.93265 A27 1.94012 0.00000 -0.00004 0.00000 -0.00004 1.94008 A28 1.89197 0.00000 0.00001 0.00003 0.00004 1.89201 A29 1.86420 0.00000 -0.00001 0.00004 0.00003 1.86422 A30 1.89129 0.00000 -0.00002 0.00004 0.00002 1.89131 A31 1.92637 0.00000 0.00001 -0.00005 -0.00004 1.92633 A32 3.15659 0.00004 0.00073 0.00016 0.00089 3.15747 A33 3.12499 -0.00001 -0.00040 -0.00016 -0.00056 3.12443 D1 3.11730 0.00000 -0.00074 0.00024 -0.00050 3.11680 D2 -0.02170 0.00000 -0.00070 0.00030 -0.00040 -0.02210 D3 -0.00188 0.00000 -0.00003 -0.00009 -0.00011 -0.00199 D4 -3.14088 0.00000 0.00001 -0.00002 -0.00001 -3.14089 D5 -3.11753 0.00000 0.00074 -0.00026 0.00048 -3.11705 D6 0.02147 0.00000 0.00069 -0.00033 0.00036 0.02183 D7 0.00183 0.00000 0.00004 0.00006 0.00010 0.00193 D8 3.14083 0.00000 -0.00001 0.00000 -0.00002 3.14082 D9 -0.00009 0.00000 -0.00002 0.00002 0.00000 -0.00009 D10 -3.13757 0.00000 0.00017 -0.00009 0.00009 -3.13748 D11 3.13898 0.00000 -0.00006 -0.00004 -0.00010 3.13888 D12 0.00150 0.00000 0.00013 -0.00015 -0.00001 0.00149 D13 0.00222 0.00000 0.00005 0.00007 0.00013 0.00235 D14 -3.13810 0.00000 0.00009 -0.00009 0.00001 -3.13809 D15 3.13977 0.00000 -0.00014 0.00018 0.00004 3.13981 D16 -0.00055 0.00000 -0.00010 0.00002 -0.00008 -0.00063 D17 -2.11557 0.00000 -0.00063 0.00049 -0.00014 -2.11571 D18 -0.01063 0.00000 -0.00059 0.00047 -0.00012 -0.01075 D19 2.09274 0.00000 -0.00062 0.00048 -0.00014 2.09260 D20 1.03021 0.00000 -0.00044 0.00038 -0.00005 1.03016 D21 3.13516 0.00000 -0.00039 0.00036 -0.00003 3.13512 D22 -1.04466 0.00000 -0.00043 0.00038 -0.00005 -1.04472 D23 -0.00227 0.00000 -0.00004 -0.00009 -0.00014 -0.00240 D24 -3.14000 0.00000 0.00008 -0.00016 -0.00008 -3.14008 D25 3.13798 0.00000 -0.00008 0.00008 -0.00001 3.13798 D26 0.00025 0.00000 0.00004 0.00002 0.00005 0.00030 D27 3.13947 0.00000 -0.00032 -0.00010 -0.00042 3.13906 D28 -0.00084 0.00000 -0.00028 -0.00026 -0.00054 -0.00138 D29 0.00019 0.00000 0.00000 0.00002 0.00002 0.00021 D30 -3.13888 0.00000 0.00004 0.00009 0.00013 -3.13875 D31 3.13789 0.00000 -0.00013 0.00008 -0.00004 3.13785 D32 -0.00117 0.00000 -0.00008 0.00015 0.00007 -0.00110 D33 -3.13926 0.00000 -0.00023 0.00044 0.00021 -3.13905 D34 1.05709 0.00000 -0.00016 0.00044 0.00028 1.05738 D35 -1.05169 0.00000 -0.00016 0.00042 0.00026 -1.05143 D36 0.00630 0.00000 -0.00010 0.00038 0.00028 0.00658 D37 -2.08053 0.00000 -0.00003 0.00038 0.00035 -2.08018 D38 2.09388 0.00000 -0.00003 0.00035 0.00032 2.09420 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004121 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-3.030057D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.763792 5.061665 -0.167273 2 17 0 4.403041 4.036049 1.230404 3 6 0 1.335798 5.971935 -1.344319 4 6 0 0.611970 5.252795 -2.293599 5 6 0 -0.372976 5.846901 -3.073014 6 6 0 -0.631627 7.204581 -2.886080 7 6 0 0.071476 7.961015 -1.948988 8 6 0 1.048947 7.325177 -1.190379 9 1 0 1.588386 7.919848 -0.462870 10 6 0 -0.229085 9.422909 -1.766569 11 1 0 0.411970 9.853951 -1.000364 12 1 0 -1.264386 9.588575 -1.455970 13 1 0 -0.063604 9.990019 -2.686662 14 1 0 0.804723 4.197140 -2.443449 15 6 0 -1.152921 5.065737 -4.090358 16 1 0 -1.033278 5.488171 -5.089266 17 1 0 -0.824220 4.028127 -4.114336 18 1 0 -2.220793 5.083013 -3.866172 19 8 0 -1.606343 7.753789 -3.663869 20 1 0 -1.710390 8.684127 -3.460711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.385901 0.000000 3 C 2.062328 4.448014 0.000000 4 C 3.031194 5.317075 1.393637 0.000000 5 C 4.347326 6.678992 2.433913 1.389449 0.000000 6 C 4.849008 7.234149 2.786970 2.388940 1.394683 7 C 4.339275 6.654047 2.433223 2.783046 2.435252 8 C 3.018431 5.284742 1.391849 2.388056 2.784148 9 H 3.104540 5.086585 2.152932 3.379073 3.867416 10 C 5.525894 7.710816 3.812659 4.286605 3.809900 11 H 5.402880 7.399524 4.005223 4.783628 4.579134 12 H 6.195150 8.376567 4.455727 4.798054 4.172477 13 H 6.215318 8.410950 4.461526 4.801270 4.172578 14 H 3.125113 5.145001 2.154072 1.083520 2.122508 15 C 5.543578 7.761409 3.815186 2.525504 1.501172 16 H 6.231024 8.461705 4.457710 3.252383 2.151733 17 H 5.433354 7.475999 4.014606 2.622505 2.143807 18 H 6.207125 8.422968 4.449637 3.244435 2.151058 19 O 6.210620 8.595824 4.148676 3.612966 2.346599 20 H 6.632290 8.999179 4.595037 4.304596 3.160512 6 7 8 9 10 6 C 0.000000 7 C 1.394521 0.000000 8 C 2.390455 1.391124 0.000000 9 H 3.363333 2.123972 1.083466 0.000000 10 C 2.517205 1.503578 2.523061 2.694814 0.000000 11 H 3.415286 2.144535 2.614679 2.326716 1.088034 12 H 2.851144 2.162532 3.247310 3.450972 1.093511 13 H 2.849752 2.163162 3.252387 3.458314 1.093421 14 H 3.362101 3.866380 3.378527 4.288983 5.369877 15 C 2.509320 3.803583 4.285226 5.368368 5.023785 16 H 2.821598 4.146901 4.786603 5.847197 5.212409 17 H 3.411094 4.578057 4.788404 5.856566 5.913532 18 H 2.826142 4.148854 4.783134 5.842940 5.216314 19 O 1.362592 2.408077 3.654097 4.525513 2.877942 20 H 1.919111 2.446067 3.822969 4.522510 2.368582 11 12 13 14 15 11 H 0.000000 12 H 1.757319 0.000000 13 H 1.757352 1.765683 0.000000 14 H 5.851176 5.858660 5.862644 0.000000 15 C 5.909647 5.235311 5.235029 2.701692 0.000000 16 H 6.153689 5.483390 5.194171 3.470642 1.091138 17 H 6.720506 6.178934 6.177455 2.339633 1.088693 18 H 6.156796 5.198449 5.488480 3.458708 1.091287 19 O 3.946964 2.891053 2.887161 4.466813 2.759186 20 H 3.453434 2.244087 2.239734 5.243440 3.714832 16 17 18 19 20 16 H 0.000000 17 H 1.768027 0.000000 18 H 1.752228 1.767706 0.000000 19 O 2.737369 3.833431 2.748003 0.000000 20 H 3.650316 4.784439 3.659635 0.957929 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450978 0.009532 0.008850 2 17 0 3.835996 -0.033291 -0.039940 3 6 0 -0.611264 0.013595 0.027235 4 6 0 -1.334584 1.204800 0.019416 5 6 0 -2.723822 1.222071 0.002410 6 6 0 -3.397996 0.001195 -0.007027 7 6 0 -2.712471 -1.213154 0.002987 8 6 0 -1.321772 -1.183221 0.019932 9 1 0 -0.797316 -2.131282 0.024889 10 6 0 -3.464431 -2.515133 -0.009510 11 1 0 -2.775020 -3.356777 0.003369 12 1 0 -4.085343 -2.616470 -0.903917 13 1 0 -4.117752 -2.615817 0.861468 14 1 0 -0.818758 2.157647 0.024050 15 6 0 -3.497334 2.508544 -0.011190 16 1 0 -4.163268 2.578142 0.850361 17 1 0 -2.823581 3.363554 0.005205 18 1 0 -4.124240 2.581833 -0.901428 19 8 0 -4.759367 0.054954 -0.027920 20 1 0 -5.127916 -0.829210 -0.035199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7765006 0.2469271 0.2173954 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.9454426166 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.9323774473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450978 0.009532 0.008850 2 Cl 2 1.9735 1.100 3.835996 -0.033291 -0.039940 3 C 3 1.9255 1.100 -0.611264 0.013595 0.027235 4 C 4 1.9255 1.100 -1.334584 1.204800 0.019416 5 C 5 1.9255 1.100 -2.723822 1.222071 0.002410 6 C 6 1.9255 1.100 -3.397996 0.001195 -0.007027 7 C 7 1.9255 1.100 -2.712471 -1.213154 0.002987 8 C 8 1.9255 1.100 -1.321772 -1.183221 0.019932 9 H 9 1.4430 1.100 -0.797316 -2.131282 0.024889 10 C 10 1.9255 1.100 -3.464431 -2.515133 -0.009510 11 H 11 1.4430 1.100 -2.775020 -3.356777 0.003369 12 H 12 1.4430 1.100 -4.085343 -2.616470 -0.903917 13 H 13 1.4430 1.100 -4.117752 -2.615817 0.861468 14 H 14 1.4430 1.100 -0.818758 2.157647 0.024050 15 C 15 1.9255 1.100 -3.497334 2.508544 -0.011190 16 H 16 1.4430 1.100 -4.163268 2.578142 0.850361 17 H 17 1.4430 1.100 -2.823581 3.363554 0.005205 18 H 18 1.4430 1.100 -4.124240 2.581833 -0.901428 19 O 19 1.7500 1.100 -4.759367 0.054954 -0.027920 20 H 20 1.4430 1.100 -5.127916 -0.829210 -0.035199 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43349. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.67D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000001 -0.000056 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9366867. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1767 1663. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1767 1663. Error on total polarization charges = 0.02535 SCF Done: E(RwB97XD) = -999.354122850 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.1176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43349. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.000036552 0.000006761 0.000039921 2 17 -0.000045173 0.000011306 0.000063870 3 6 -0.000004466 0.000003125 0.000021372 4 6 -0.000005632 -0.000001936 0.000012979 5 6 0.000006135 -0.000004385 0.000003912 6 6 0.000015173 0.000002230 -0.000018514 7 6 -0.000005254 0.000003381 -0.000009461 8 6 -0.000014132 -0.000004568 0.000013743 9 1 -0.000014155 0.000014542 0.000015399 10 6 -0.000001354 -0.000010243 -0.000014803 11 1 -0.000006826 0.000011164 -0.000010294 12 1 -0.000008201 0.000009159 -0.000032427 13 1 0.000010746 0.000003637 -0.000023344 14 1 -0.000002225 -0.000000842 0.000023127 15 6 0.000015640 -0.000004258 0.000002799 16 1 0.000030629 -0.000014116 -0.000008821 17 1 0.000015317 -0.000006110 0.000001957 18 1 0.000019743 -0.000004324 -0.000021160 19 8 0.000013529 -0.000006256 -0.000026048 20 1 0.000017062 -0.000008269 -0.000034209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063870 RMS 0.000018175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012288 RMS 0.000003615 Search for a local minimum. Step number 47 out of a maximum of 101 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 19 20 21 22 23 24 25 26 27 28 29 31 30 33 32 35 34 37 36 38 39 40 41 42 43 44 45 46 47 DE= 5.77D-07 DEPred=-3.03D-08 R=-1.90D+01 Trust test=-1.90D+01 RLast= 1.91D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 1 -1 0 -1 0 -1 0 -1 0 0 1 1 -1 ITU= -1 0 0 0 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00096 0.00155 0.00359 0.00498 0.01343 Eigenvalues --- 0.01568 0.01917 0.02069 0.02166 0.02186 Eigenvalues --- 0.02296 0.02468 0.03036 0.04590 0.06547 Eigenvalues --- 0.06632 0.06853 0.07099 0.08072 0.09367 Eigenvalues --- 0.13315 0.15745 0.15924 0.15982 0.16007 Eigenvalues --- 0.16040 0.16170 0.16313 0.17266 0.18349 Eigenvalues --- 0.21234 0.23167 0.23824 0.24825 0.25632 Eigenvalues --- 0.27012 0.28668 0.31247 0.35349 0.37184 Eigenvalues --- 0.37185 0.37326 0.38032 0.41869 0.43255 Eigenvalues --- 0.43578 0.44326 0.46399 0.46904 0.50628 Eigenvalues --- 0.51402 0.52977 0.55451 0.56299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-2.83837792D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.61906 0.30511 0.06391 0.05276 -0.04084 Iteration 1 RMS(Cart)= 0.00027951 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50870 0.00000 0.00021 0.00002 0.00022 4.50892 R2 3.89724 -0.00001 -0.00003 -0.00001 -0.00004 3.89720 R3 2.63359 0.00000 -0.00001 0.00001 0.00001 2.63360 R4 2.63021 0.00000 0.00001 -0.00001 0.00000 2.63021 R5 2.62568 0.00000 0.00000 -0.00001 -0.00001 2.62567 R6 2.04756 0.00000 0.00000 0.00000 0.00000 2.04755 R7 2.63557 -0.00001 -0.00001 0.00000 -0.00001 2.63556 R8 2.83680 0.00000 -0.00001 0.00000 -0.00001 2.83679 R9 2.63526 0.00000 0.00001 -0.00001 0.00001 2.63527 R10 2.57493 0.00000 0.00000 0.00000 0.00000 2.57493 R11 2.62884 0.00001 0.00000 0.00002 0.00002 2.62886 R12 2.84135 0.00000 -0.00001 0.00000 -0.00001 2.84134 R13 2.04745 0.00001 0.00001 0.00001 0.00002 2.04748 R14 2.05609 0.00001 0.00001 0.00001 0.00001 2.05610 R15 2.06644 0.00000 0.00000 0.00001 0.00001 2.06644 R16 2.06627 0.00001 0.00002 0.00001 0.00002 2.06629 R17 2.06195 0.00000 0.00000 0.00001 0.00001 2.06196 R18 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R19 2.06223 0.00000 -0.00001 -0.00001 -0.00001 2.06222 R20 1.81022 -0.00001 -0.00001 0.00000 -0.00001 1.81021 A1 2.11838 -0.00001 -0.00011 -0.00004 -0.00014 2.11824 A2 2.10449 0.00001 0.00011 0.00003 0.00014 2.10463 A3 2.06009 0.00000 0.00000 0.00001 0.00000 2.06009 A4 2.12896 0.00000 0.00001 0.00000 0.00001 2.12897 A5 2.09966 0.00000 0.00000 0.00000 -0.00001 2.09966 A6 2.05456 0.00000 0.00000 0.00000 0.00000 2.05456 A7 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A8 2.12464 0.00000 0.00000 0.00001 0.00001 2.12465 A9 2.09560 -0.00001 0.00000 -0.00001 -0.00001 2.09559 A10 2.12305 0.00000 0.00000 0.00000 0.00000 2.12304 A11 2.03591 -0.00001 -0.00002 -0.00002 -0.00003 2.03588 A12 2.12423 0.00001 0.00002 0.00002 0.00004 2.12427 A13 2.06324 0.00000 0.00001 0.00000 0.00001 2.06325 A14 2.10382 0.00000 -0.00001 0.00000 -0.00001 2.10380 A15 2.11612 0.00000 0.00001 0.00000 0.00000 2.11612 A16 2.12809 0.00000 -0.00001 -0.00001 -0.00002 2.12807 A17 2.10051 0.00000 0.00001 0.00001 0.00002 2.10053 A18 2.05458 0.00000 -0.00001 0.00000 0.00000 2.05458 A19 1.93140 0.00000 0.00002 0.00001 0.00003 1.93143 A20 1.95090 0.00000 0.00001 0.00000 0.00001 1.95091 A21 1.95189 0.00000 0.00001 0.00000 0.00001 1.95190 A22 1.87316 0.00000 0.00001 -0.00001 0.00000 1.87316 A23 1.87333 0.00000 -0.00004 0.00002 -0.00002 1.87330 A24 1.87939 0.00000 -0.00002 -0.00001 -0.00003 1.87936 A25 1.94119 0.00000 0.00001 0.00000 0.00001 1.94120 A26 1.93265 0.00000 0.00002 0.00000 0.00002 1.93267 A27 1.94008 0.00000 0.00002 0.00000 0.00002 1.94010 A28 1.89201 0.00000 -0.00002 -0.00001 -0.00003 1.89198 A29 1.86422 0.00000 -0.00002 0.00000 -0.00002 1.86421 A30 1.89131 0.00000 -0.00001 0.00001 0.00000 1.89131 A31 1.92633 0.00000 0.00002 0.00000 0.00002 1.92635 A32 3.15747 0.00000 -0.00024 0.00003 -0.00020 3.15727 A33 3.12443 0.00001 0.00025 -0.00002 0.00023 3.12466 D1 3.11680 0.00000 0.00018 0.00001 0.00019 3.11700 D2 -0.02210 0.00000 0.00014 0.00002 0.00016 -0.02194 D3 -0.00199 0.00000 0.00005 0.00000 0.00006 -0.00194 D4 -3.14089 0.00000 0.00000 0.00002 0.00002 -3.14087 D5 -3.11705 0.00000 -0.00017 -0.00002 -0.00020 -3.11725 D6 0.02183 0.00000 -0.00012 0.00001 -0.00011 0.02172 D7 0.00193 0.00000 -0.00005 -0.00002 -0.00007 0.00187 D8 3.14082 0.00000 0.00001 0.00002 0.00002 3.14084 D9 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D10 -3.13748 0.00000 -0.00003 -0.00001 -0.00004 -3.13752 D11 3.13888 0.00000 0.00005 0.00001 0.00005 3.13893 D12 0.00149 0.00000 0.00002 -0.00002 0.00000 0.00148 D13 0.00235 0.00000 -0.00006 -0.00004 -0.00009 0.00225 D14 -3.13809 0.00000 0.00001 -0.00002 0.00000 -3.13810 D15 3.13981 0.00000 -0.00003 -0.00001 -0.00004 3.13977 D16 -0.00063 0.00000 0.00004 0.00001 0.00005 -0.00057 D17 -2.11571 0.00000 0.00002 0.00021 0.00023 -2.11547 D18 -0.01075 0.00000 0.00002 0.00020 0.00021 -0.01053 D19 2.09260 0.00000 0.00003 0.00021 0.00024 2.09284 D20 1.03016 0.00000 -0.00001 0.00018 0.00018 1.03034 D21 3.13512 0.00000 -0.00001 0.00017 0.00016 3.13528 D22 -1.04472 0.00000 0.00000 0.00018 0.00018 -1.04454 D23 -0.00240 0.00000 0.00006 0.00002 0.00008 -0.00232 D24 -3.14008 0.00000 0.00005 0.00003 0.00008 -3.14000 D25 3.13798 0.00000 -0.00001 0.00000 -0.00001 3.13797 D26 0.00030 0.00000 -0.00003 0.00002 -0.00001 0.00029 D27 3.13906 0.00000 0.00021 -0.00018 0.00004 3.13910 D28 -0.00138 0.00000 0.00029 -0.00016 0.00013 -0.00125 D29 0.00021 0.00000 -0.00001 0.00001 0.00000 0.00020 D30 -3.13875 0.00000 -0.00006 -0.00003 -0.00009 -3.13884 D31 3.13785 0.00000 0.00001 -0.00001 0.00000 3.13785 D32 -0.00110 0.00000 -0.00005 -0.00004 -0.00009 -0.00119 D33 -3.13905 0.00000 -0.00008 -0.00006 -0.00013 -3.13918 D34 1.05738 0.00000 -0.00011 -0.00005 -0.00016 1.05722 D35 -1.05143 0.00000 -0.00010 -0.00003 -0.00013 -1.05156 D36 0.00658 0.00000 -0.00010 -0.00004 -0.00014 0.00644 D37 -2.08018 0.00000 -0.00013 -0.00003 -0.00016 -2.08034 D38 2.09420 0.00000 -0.00012 -0.00002 -0.00014 2.09406 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001297 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-5.474051D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3859 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0623 -DE/DX = 0.0 ! ! R3 R(3,4) 1.3936 -DE/DX = 0.0 ! ! R4 R(3,8) 1.3918 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3894 -DE/DX = 0.0 ! ! R6 R(4,14) 1.0835 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3947 -DE/DX = 0.0 ! ! R8 R(5,15) 1.5012 -DE/DX = 0.0 ! ! R9 R(6,7) 1.3945 -DE/DX = 0.0 ! ! R10 R(6,19) 1.3626 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3911 -DE/DX = 0.0 ! ! R12 R(7,10) 1.5036 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0835 -DE/DX = 0.0 ! ! R14 R(10,11) 1.088 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0935 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0934 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0911 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0887 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0913 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9579 -DE/DX = 0.0 ! ! A1 A(1,3,4) 121.3744 -DE/DX = 0.0 ! ! A2 A(1,3,8) 120.5783 -DE/DX = 0.0 ! ! A3 A(4,3,8) 118.0342 -DE/DX = 0.0 ! ! A4 A(3,4,5) 121.9805 -DE/DX = 0.0 ! ! A5 A(3,4,14) 120.3017 -DE/DX = 0.0 ! ! A6 A(5,4,14) 117.7176 -DE/DX = 0.0 ! ! A7 A(4,5,6) 118.1978 -DE/DX = 0.0 ! ! A8 A(4,5,15) 121.7327 -DE/DX = 0.0 ! ! A9 A(6,5,15) 120.0691 -DE/DX = 0.0 ! ! A10 A(5,6,7) 121.6417 -DE/DX = 0.0 ! ! A11 A(5,6,19) 116.6489 -DE/DX = 0.0 ! ! A12 A(7,6,19) 121.7094 -DE/DX = 0.0 ! ! A13 A(6,7,8) 118.2152 -DE/DX = 0.0 ! ! A14 A(6,7,10) 120.5397 -DE/DX = 0.0 ! ! A15 A(8,7,10) 121.2447 -DE/DX = 0.0 ! ! A16 A(3,8,7) 121.9303 -DE/DX = 0.0 ! ! A17 A(3,8,9) 120.3506 -DE/DX = 0.0 ! ! A18 A(7,8,9) 117.7189 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.6613 -DE/DX = 0.0 ! ! A20 A(7,10,12) 111.7783 -DE/DX = 0.0 ! ! A21 A(7,10,13) 111.8349 -DE/DX = 0.0 ! ! A22 A(11,10,12) 107.3244 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.3338 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.6813 -DE/DX = 0.0 ! ! A25 A(5,15,16) 111.2222 -DE/DX = 0.0 ! ! A26 A(5,15,17) 110.733 -DE/DX = 0.0 ! ! A27 A(5,15,18) 111.1586 -DE/DX = 0.0 ! ! A28 A(16,15,17) 108.404 -DE/DX = 0.0 ! ! A29 A(16,15,18) 106.8122 -DE/DX = 0.0 ! ! A30 A(17,15,18) 108.3642 -DE/DX = 0.0 ! ! A31 A(6,19,20) 110.3706 -DE/DX = 0.0 ! ! A32 L(2,1,3,14,-1) 180.9099 -DE/DX = 0.0 ! ! A33 L(2,1,3,14,-2) 179.0164 -DE/DX = 0.0 ! ! D1 D(1,3,4,5) 178.5797 -DE/DX = 0.0 ! ! D2 D(1,3,4,14) -1.266 -DE/DX = 0.0 ! ! D3 D(8,3,4,5) -0.1142 -DE/DX = 0.0 ! ! D4 D(8,3,4,14) -179.96 -DE/DX = 0.0 ! ! D5 D(1,3,8,7) -178.5941 -DE/DX = 0.0 ! ! D6 D(1,3,8,9) 1.2508 -DE/DX = 0.0 ! ! D7 D(4,3,8,7) 0.1107 -DE/DX = 0.0 ! ! D8 D(4,3,8,9) 179.9556 -DE/DX = 0.0 ! ! D9 D(3,4,5,6) -0.0051 -DE/DX = 0.0 ! ! D10 D(3,4,5,15) -179.7644 -DE/DX = 0.0 ! ! D11 D(14,4,5,6) 179.8444 -DE/DX = 0.0 ! ! D12 D(14,4,5,15) 0.0851 -DE/DX = 0.0 ! ! D13 D(4,5,6,7) 0.1344 -DE/DX = 0.0 ! ! D14 D(4,5,6,19) -179.7994 -DE/DX = 0.0 ! ! D15 D(15,5,6,7) 179.8979 -DE/DX = 0.0 ! ! D16 D(15,5,6,19) -0.0359 -DE/DX = 0.0 ! ! D17 D(4,5,15,16) -121.2212 -DE/DX = 0.0 ! ! D18 D(4,5,15,17) -0.6157 -DE/DX = 0.0 ! ! D19 D(4,5,15,18) 119.8971 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 59.0239 -DE/DX = 0.0 ! ! D21 D(6,5,15,17) 179.6294 -DE/DX = 0.0 ! ! D22 D(6,5,15,18) -59.8578 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) -0.1377 -DE/DX = 0.0 ! ! D24 D(5,6,7,10) -179.9133 -DE/DX = 0.0 ! ! D25 D(19,6,7,8) 179.7928 -DE/DX = 0.0 ! ! D26 D(19,6,7,10) 0.0172 -DE/DX = 0.0 ! ! D27 D(5,6,19,20) 179.8547 -DE/DX = 0.0 ! ! D28 D(7,6,19,20) -0.0791 -DE/DX = 0.0 ! ! D29 D(6,7,8,3) 0.0118 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) -179.837 -DE/DX = 0.0 ! ! D31 D(10,7,8,3) 179.7857 -DE/DX = 0.0 ! ! D32 D(10,7,8,9) -0.063 -DE/DX = 0.0 ! ! D33 D(6,7,10,11) -179.8542 -DE/DX = 0.0 ! ! D34 D(6,7,10,12) 60.5832 -DE/DX = 0.0 ! ! D35 D(6,7,10,13) -60.2424 -DE/DX = 0.0 ! ! D36 D(8,7,10,11) 0.377 -DE/DX = 0.0 ! ! D37 D(8,7,10,12) -119.1855 -DE/DX = 0.0 ! ! D38 D(8,7,10,13) 119.9888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 80 0 2.763792 5.061665 -0.167273 2 17 0 4.403041 4.036049 1.230404 3 6 0 1.335798 5.971935 -1.344319 4 6 0 0.611970 5.252795 -2.293599 5 6 0 -0.372976 5.846901 -3.073014 6 6 0 -0.631627 7.204581 -2.886080 7 6 0 0.071476 7.961015 -1.948988 8 6 0 1.048947 7.325177 -1.190379 9 1 0 1.588386 7.919848 -0.462870 10 6 0 -0.229085 9.422909 -1.766569 11 1 0 0.411970 9.853951 -1.000364 12 1 0 -1.264386 9.588575 -1.455970 13 1 0 -0.063604 9.990019 -2.686662 14 1 0 0.804723 4.197140 -2.443449 15 6 0 -1.152921 5.065737 -4.090358 16 1 0 -1.033278 5.488171 -5.089266 17 1 0 -0.824220 4.028127 -4.114336 18 1 0 -2.220793 5.083013 -3.866172 19 8 0 -1.606343 7.753789 -3.663869 20 1 0 -1.710390 8.684127 -3.460711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.385901 0.000000 3 C 2.062328 4.448014 0.000000 4 C 3.031194 5.317075 1.393637 0.000000 5 C 4.347326 6.678992 2.433913 1.389449 0.000000 6 C 4.849008 7.234149 2.786970 2.388940 1.394683 7 C 4.339275 6.654047 2.433223 2.783046 2.435252 8 C 3.018431 5.284742 1.391849 2.388056 2.784148 9 H 3.104540 5.086585 2.152932 3.379073 3.867416 10 C 5.525894 7.710816 3.812659 4.286605 3.809900 11 H 5.402880 7.399524 4.005223 4.783628 4.579134 12 H 6.195150 8.376567 4.455727 4.798054 4.172477 13 H 6.215318 8.410950 4.461526 4.801270 4.172578 14 H 3.125113 5.145001 2.154072 1.083520 2.122508 15 C 5.543578 7.761409 3.815186 2.525504 1.501172 16 H 6.231024 8.461705 4.457710 3.252383 2.151733 17 H 5.433354 7.475999 4.014606 2.622505 2.143807 18 H 6.207125 8.422968 4.449637 3.244435 2.151058 19 O 6.210620 8.595824 4.148676 3.612966 2.346599 20 H 6.632290 8.999179 4.595037 4.304596 3.160512 6 7 8 9 10 6 C 0.000000 7 C 1.394521 0.000000 8 C 2.390455 1.391124 0.000000 9 H 3.363333 2.123972 1.083466 0.000000 10 C 2.517205 1.503578 2.523061 2.694814 0.000000 11 H 3.415286 2.144535 2.614679 2.326716 1.088034 12 H 2.851144 2.162532 3.247310 3.450972 1.093511 13 H 2.849752 2.163162 3.252387 3.458314 1.093421 14 H 3.362101 3.866380 3.378527 4.288983 5.369877 15 C 2.509320 3.803583 4.285226 5.368368 5.023785 16 H 2.821598 4.146901 4.786603 5.847197 5.212409 17 H 3.411094 4.578057 4.788404 5.856566 5.913532 18 H 2.826142 4.148854 4.783134 5.842940 5.216314 19 O 1.362592 2.408077 3.654097 4.525513 2.877942 20 H 1.919111 2.446067 3.822969 4.522510 2.368582 11 12 13 14 15 11 H 0.000000 12 H 1.757319 0.000000 13 H 1.757352 1.765683 0.000000 14 H 5.851176 5.858660 5.862644 0.000000 15 C 5.909647 5.235311 5.235029 2.701692 0.000000 16 H 6.153689 5.483390 5.194171 3.470642 1.091138 17 H 6.720506 6.178934 6.177455 2.339633 1.088693 18 H 6.156796 5.198449 5.488480 3.458708 1.091287 19 O 3.946964 2.891053 2.887161 4.466813 2.759186 20 H 3.453434 2.244087 2.239734 5.243440 3.714832 16 17 18 19 20 16 H 0.000000 17 H 1.768027 0.000000 18 H 1.752228 1.767706 0.000000 19 O 2.737369 3.833431 2.748003 0.000000 20 H 3.650316 4.784439 3.659635 0.957929 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450978 0.009532 0.008850 2 17 0 3.835996 -0.033291 -0.039940 3 6 0 -0.611264 0.013595 0.027235 4 6 0 -1.334584 1.204800 0.019416 5 6 0 -2.723822 1.222071 0.002410 6 6 0 -3.397996 0.001195 -0.007027 7 6 0 -2.712471 -1.213154 0.002987 8 6 0 -1.321772 -1.183221 0.019932 9 1 0 -0.797316 -2.131282 0.024889 10 6 0 -3.464431 -2.515133 -0.009510 11 1 0 -2.775020 -3.356777 0.003369 12 1 0 -4.085343 -2.616470 -0.903917 13 1 0 -4.117752 -2.615817 0.861468 14 1 0 -0.818758 2.157647 0.024050 15 6 0 -3.497334 2.508544 -0.011190 16 1 0 -4.163268 2.578142 0.850361 17 1 0 -2.823581 3.363554 0.005205 18 1 0 -4.124240 2.581833 -0.901428 19 8 0 -4.759367 0.054954 -0.027920 20 1 0 -5.127916 -0.829210 -0.035199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7765006 0.2469271 0.2173954 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.64778 -19.28469 -10.34532 -10.29699 -10.29513 Alpha occ. eigenvalues -- -10.29348 -10.28864 -10.28666 -10.28549 -10.27718 Alpha occ. eigenvalues -- -9.53287 -7.27626 -7.27230 -7.27228 -4.56293 Alpha occ. eigenvalues -- -2.70056 -2.69204 -2.69168 -1.17123 -0.96189 Alpha occ. eigenvalues -- -0.89178 -0.86462 -0.85121 -0.79758 -0.78043 Alpha occ. eigenvalues -- -0.70239 -0.67833 -0.63493 -0.58826 -0.57304 Alpha occ. eigenvalues -- -0.53944 -0.53101 -0.52848 -0.51744 -0.51136 Alpha occ. eigenvalues -- -0.51034 -0.50846 -0.50472 -0.49453 -0.48249 Alpha occ. eigenvalues -- -0.47077 -0.46847 -0.46004 -0.42578 -0.41752 Alpha occ. eigenvalues -- -0.40721 -0.37054 -0.36997 -0.35513 -0.32230 Alpha occ. eigenvalues -- -0.29870 Alpha virt. eigenvalues -- 0.04127 0.05036 0.05425 0.05753 0.06010 Alpha virt. eigenvalues -- 0.07663 0.07900 0.08240 0.09425 0.10248 Alpha virt. eigenvalues -- 0.10975 0.11656 0.11711 0.12046 0.12380 Alpha virt. eigenvalues -- 0.13025 0.14317 0.14895 0.15694 0.16050 Alpha virt. eigenvalues -- 0.16080 0.17554 0.18221 0.18796 0.19011 Alpha virt. eigenvalues -- 0.19129 0.20326 0.21119 0.21242 0.22222 Alpha virt. eigenvalues -- 0.23458 0.23964 0.24215 0.24737 0.25510 Alpha virt. eigenvalues -- 0.25834 0.25896 0.27137 0.27324 0.27851 Alpha virt. eigenvalues -- 0.27902 0.28632 0.28722 0.29523 0.30061 Alpha virt. eigenvalues -- 0.30153 0.30284 0.30515 0.30633 0.31388 Alpha virt. eigenvalues -- 0.31431 0.31750 0.32313 0.32942 0.33664 Alpha virt. eigenvalues -- 0.33886 0.34665 0.35032 0.35154 0.35573 Alpha virt. eigenvalues -- 0.35635 0.36034 0.36267 0.37117 0.38514 Alpha virt. eigenvalues -- 0.38910 0.39468 0.39484 0.39601 0.40008 Alpha virt. eigenvalues -- 0.40103 0.41126 0.41380 0.41638 0.41961 Alpha virt. eigenvalues -- 0.43157 0.43399 0.43598 0.43917 0.44611 Alpha virt. eigenvalues -- 0.45171 0.45895 0.46454 0.46610 0.46805 Alpha virt. eigenvalues -- 0.47688 0.48289 0.48917 0.49266 0.49356 Alpha virt. eigenvalues -- 0.49962 0.50464 0.51165 0.52007 0.52373 Alpha virt. eigenvalues -- 0.52890 0.53739 0.53882 0.54511 0.54788 Alpha virt. eigenvalues -- 0.55155 0.55804 0.57957 0.58588 0.58795 Alpha virt. eigenvalues -- 0.59009 0.59347 0.59776 0.60453 0.61362 Alpha virt. eigenvalues -- 0.61805 0.62333 0.63650 0.64077 0.64671 Alpha virt. eigenvalues -- 0.65288 0.65631 0.66714 0.66927 0.67445 Alpha virt. eigenvalues -- 0.68417 0.68698 0.68829 0.69234 0.69487 Alpha virt. eigenvalues -- 0.70398 0.70976 0.71356 0.71565 0.71930 Alpha virt. eigenvalues -- 0.72353 0.72582 0.72785 0.74012 0.74381 Alpha virt. eigenvalues -- 0.74472 0.75703 0.75941 0.76580 0.76930 Alpha virt. eigenvalues -- 0.77057 0.78015 0.78328 0.78795 0.80220 Alpha virt. eigenvalues -- 0.80372 0.80909 0.81189 0.81654 0.82034 Alpha virt. eigenvalues -- 0.83198 0.83872 0.84316 0.84756 0.84848 Alpha virt. eigenvalues -- 0.85664 0.86258 0.86727 0.88013 0.89030 Alpha virt. eigenvalues -- 0.89592 0.89757 0.90704 0.90857 0.92894 Alpha virt. eigenvalues -- 0.93317 0.93605 0.94491 0.95173 0.96168 Alpha virt. eigenvalues -- 0.96559 0.97812 0.98869 1.01343 1.01731 Alpha virt. eigenvalues -- 1.02367 1.03567 1.03770 1.04126 1.04327 Alpha virt. eigenvalues -- 1.04983 1.06974 1.08111 1.10648 1.10747 Alpha virt. eigenvalues -- 1.11620 1.11690 1.13299 1.13477 1.15704 Alpha virt. eigenvalues -- 1.16224 1.17433 1.17844 1.19538 1.21685 Alpha virt. eigenvalues -- 1.22816 1.23845 1.25523 1.25772 1.29054 Alpha virt. eigenvalues -- 1.29345 1.30005 1.30156 1.30776 1.32644 Alpha virt. eigenvalues -- 1.32867 1.33812 1.33975 1.35843 1.37211 Alpha virt. eigenvalues -- 1.38461 1.38855 1.38981 1.40248 1.41459 Alpha virt. eigenvalues -- 1.41813 1.42725 1.44124 1.46100 1.46137 Alpha virt. eigenvalues -- 1.46939 1.47684 1.48027 1.48496 1.50118 Alpha virt. eigenvalues -- 1.52690 1.53635 1.55682 1.56706 1.57687 Alpha virt. eigenvalues -- 1.60894 1.61840 1.61960 1.62742 1.63613 Alpha virt. eigenvalues -- 1.67535 1.67905 1.68618 1.69476 1.69673 Alpha virt. eigenvalues -- 1.70696 1.71262 1.72515 1.72778 1.74535 Alpha virt. eigenvalues -- 1.75698 1.76873 1.78812 1.79184 1.80086 Alpha virt. eigenvalues -- 1.80536 1.80620 1.81761 1.84092 1.85218 Alpha virt. eigenvalues -- 1.88388 1.92013 1.92186 1.92718 1.93148 Alpha virt. eigenvalues -- 1.94699 1.96610 1.98935 1.99884 2.01440 Alpha virt. eigenvalues -- 2.01828 2.02857 2.04395 2.04545 2.07523 Alpha virt. eigenvalues -- 2.08663 2.09415 2.09733 2.10168 2.11505 Alpha virt. eigenvalues -- 2.12680 2.15827 2.17118 2.18851 2.21120 Alpha virt. eigenvalues -- 2.21123 2.21910 2.22732 2.24732 2.25798 Alpha virt. eigenvalues -- 2.26804 2.28441 2.28696 2.31096 2.32260 Alpha virt. eigenvalues -- 2.33707 2.34944 2.37141 2.37256 2.37986 Alpha virt. eigenvalues -- 2.42941 2.43939 2.45800 2.46620 2.48464 Alpha virt. eigenvalues -- 2.49124 2.50337 2.51272 2.54768 2.57693 Alpha virt. eigenvalues -- 2.62092 2.63254 2.64375 2.65078 2.67383 Alpha virt. eigenvalues -- 2.76520 2.77255 2.78246 2.78354 2.78514 Alpha virt. eigenvalues -- 2.80344 2.82479 2.84581 2.86683 2.87610 Alpha virt. eigenvalues -- 2.87904 2.91721 2.93140 2.93212 2.94567 Alpha virt. eigenvalues -- 2.95982 2.97264 3.01980 3.03584 3.03869 Alpha virt. eigenvalues -- 3.04230 3.05448 3.07261 3.07805 3.09959 Alpha virt. eigenvalues -- 3.11213 3.13733 3.13818 3.14084 3.15358 Alpha virt. eigenvalues -- 3.15874 3.16021 3.16544 3.20454 3.21949 Alpha virt. eigenvalues -- 3.22070 3.22841 3.23650 3.24688 3.27787 Alpha virt. eigenvalues -- 3.28722 3.29589 3.29874 3.31968 3.32950 Alpha virt. eigenvalues -- 3.34045 3.35939 3.38295 3.39553 3.40441 Alpha virt. eigenvalues -- 3.42516 3.42990 3.43444 3.44395 3.45509 Alpha virt. eigenvalues -- 3.47636 3.49064 3.49300 3.51435 3.51890 Alpha virt. eigenvalues -- 3.52203 3.52318 3.57519 3.58926 3.59693 Alpha virt. eigenvalues -- 3.60200 3.60665 3.62326 3.62658 3.63720 Alpha virt. eigenvalues -- 3.63798 3.66553 3.67651 3.68349 3.68839 Alpha virt. eigenvalues -- 3.69083 3.70612 3.72153 3.72880 3.74058 Alpha virt. eigenvalues -- 3.75599 3.77736 3.80927 3.82754 3.83219 Alpha virt. eigenvalues -- 3.84253 3.88692 3.90846 3.91207 3.91421 Alpha virt. eigenvalues -- 3.94416 3.94459 3.95286 3.99284 4.00001 Alpha virt. eigenvalues -- 4.00384 4.01365 4.02179 4.02934 4.05236 Alpha virt. eigenvalues -- 4.06291 4.07133 4.08097 4.11126 4.12971 Alpha virt. eigenvalues -- 4.13347 4.14570 4.14979 4.18408 4.19817 Alpha virt. eigenvalues -- 4.20132 4.20652 4.21999 4.22739 4.23503 Alpha virt. eigenvalues -- 4.23885 4.25942 4.28698 4.29503 4.29809 Alpha virt. eigenvalues -- 4.30556 4.31809 4.32081 4.33052 4.34638 Alpha virt. eigenvalues -- 4.34728 4.37361 4.39366 4.39599 4.42410 Alpha virt. eigenvalues -- 4.43305 4.43730 4.44128 4.46329 4.49534 Alpha virt. eigenvalues -- 4.53679 4.54233 4.56196 4.56330 4.56946 Alpha virt. eigenvalues -- 4.57197 4.57360 4.57769 4.59152 4.61058 Alpha virt. eigenvalues -- 4.61152 4.63387 4.66642 4.66775 4.67607 Alpha virt. eigenvalues -- 4.68348 4.68854 4.69422 4.74099 4.77133 Alpha virt. eigenvalues -- 4.82742 4.83684 4.87421 4.89420 4.90382 Alpha virt. eigenvalues -- 4.92074 4.93884 4.95827 4.97678 5.01242 Alpha virt. eigenvalues -- 5.03161 5.07748 5.08371 5.08943 5.11395 Alpha virt. eigenvalues -- 5.12544 5.15036 5.18393 5.22001 5.25626 Alpha virt. eigenvalues -- 5.25805 5.30831 5.33389 5.35586 5.36112 Alpha virt. eigenvalues -- 5.36953 5.43056 5.44435 5.48623 5.49597 Alpha virt. eigenvalues -- 5.51450 5.51798 5.52439 5.54441 5.60300 Alpha virt. eigenvalues -- 5.63378 5.63886 5.66309 5.70151 5.75515 Alpha virt. eigenvalues -- 5.77597 5.77978 5.79780 5.82681 5.85443 Alpha virt. eigenvalues -- 5.91445 5.92898 6.00054 6.03887 6.10271 Alpha virt. eigenvalues -- 6.29908 6.48722 6.62525 6.74161 6.92503 Alpha virt. eigenvalues -- 7.00353 7.10930 7.42152 7.64120 7.93989 Alpha virt. eigenvalues -- 8.26260 8.26500 8.31406 8.32412 8.43264 Alpha virt. eigenvalues -- 10.92139 10.94955 11.19828 22.98488 23.13931 Alpha virt. eigenvalues -- 23.36302 23.44085 23.48951 23.91775 23.97996 Alpha virt. eigenvalues -- 24.10731 25.54088 34.54921 35.39126 36.55549 Alpha virt. eigenvalues -- 38.56350 44.59611 124.65935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Hg 19.269750 0.189538 0.195483 -0.146122 -0.035566 0.059957 2 Cl 0.189538 17.557437 -0.085896 0.003269 0.001367 0.000288 3 C 0.195483 -0.085896 7.895513 -0.596298 -0.438179 0.118954 4 C -0.146122 0.003269 -0.596298 7.256319 0.569705 -0.572002 5 C -0.035566 0.001367 -0.438179 0.569705 6.344657 0.161088 6 C 0.059957 0.000288 0.118954 -0.572002 0.161088 7.472467 7 C 0.008964 0.001742 -0.268807 -0.269512 0.068624 0.351132 8 C -0.083797 0.003213 -0.342159 -0.743707 -0.075388 -0.651180 9 H -0.032860 0.001252 -0.240583 -0.011080 0.017717 -0.010349 10 C 0.009371 0.000001 -0.020097 0.063635 -0.046476 -0.336542 11 H -0.000888 0.000030 0.019121 0.004965 0.000861 0.015909 12 H -0.000283 0.000001 -0.001707 -0.001880 -0.000427 0.019360 13 H -0.000371 0.000000 -0.001069 -0.002243 -0.000668 0.021341 14 H -0.028422 0.000405 -0.267426 0.635720 -0.149915 -0.005888 15 C 0.015709 0.000044 0.017788 -0.123137 -0.635482 -0.573344 16 H -0.000267 0.000003 -0.001209 0.004310 -0.048969 0.007254 17 H -0.001304 0.000012 0.016922 -0.023124 -0.024760 0.020999 18 H -0.000177 0.000004 -0.001459 0.003764 -0.051106 0.004390 19 O -0.002694 -0.000020 0.016335 0.000090 -0.178206 0.108744 20 H -0.000520 -0.000002 0.002058 -0.009038 0.004137 0.092214 7 8 9 10 11 12 1 Hg 0.008964 -0.083797 -0.032860 0.009371 -0.000888 -0.000283 2 Cl 0.001742 0.003213 0.001252 0.000001 0.000030 0.000001 3 C -0.268807 -0.342159 -0.240583 -0.020097 0.019121 -0.001707 4 C -0.269512 -0.743707 -0.011080 0.063635 0.004965 -0.001880 5 C 0.068624 -0.075388 0.017717 -0.046476 0.000861 -0.000427 6 C 0.351132 -0.651180 -0.010349 -0.336542 0.015909 0.019360 7 C 6.386521 0.304514 -0.143410 -0.786774 -0.040239 -0.050230 8 C 0.304514 7.232138 0.640126 -0.161602 -0.035336 0.007208 9 H -0.143410 0.640126 0.661280 0.029069 -0.012307 0.003876 10 C -0.786774 -0.161602 0.029069 7.196851 0.400694 0.355833 11 H -0.040239 -0.035336 -0.012307 0.400694 0.376714 0.023651 12 H -0.050230 0.007208 0.003876 0.355833 0.023651 0.359301 13 H -0.049497 0.007697 0.003828 0.350595 0.023928 0.015806 14 H 0.014334 -0.021611 0.001003 0.000092 0.000061 0.000004 15 C 0.002780 0.059342 -0.000260 0.012454 -0.000346 -0.000460 16 H -0.001824 -0.002022 0.000006 -0.000219 -0.000001 0.000030 17 H -0.000261 0.002974 0.000062 -0.000389 -0.000008 0.000005 18 H -0.001294 -0.001718 0.000013 -0.000194 -0.000005 -0.000008 19 O -0.090162 -0.012626 0.000175 -0.041537 -0.000232 -0.002469 20 H -0.068758 -0.007507 -0.000478 0.037766 0.002389 -0.006717 13 14 15 16 17 18 1 Hg -0.000371 -0.028422 0.015709 -0.000267 -0.001304 -0.000177 2 Cl 0.000000 0.000405 0.000044 0.000003 0.000012 0.000004 3 C -0.001069 -0.267426 0.017788 -0.001209 0.016922 -0.001459 4 C -0.002243 0.635720 -0.123137 0.004310 -0.023124 0.003764 5 C -0.000668 -0.149915 -0.635482 -0.048969 -0.024760 -0.051106 6 C 0.021341 -0.005888 -0.573344 0.007254 0.020999 0.004390 7 C -0.049497 0.014334 0.002780 -0.001824 -0.000261 -0.001294 8 C 0.007697 -0.021611 0.059342 -0.002022 0.002974 -0.001718 9 H 0.003828 0.001003 -0.000260 0.000006 0.000062 0.000013 10 C 0.350595 0.000092 0.012454 -0.000219 -0.000389 -0.000194 11 H 0.023928 0.000061 -0.000346 -0.000001 -0.000008 -0.000005 12 H 0.015806 0.000004 -0.000460 0.000030 0.000005 -0.000008 13 H 0.359982 -0.000006 -0.000510 -0.000004 0.000008 0.000028 14 H -0.000006 0.666008 0.057579 0.003003 -0.011548 0.003131 15 C -0.000510 0.057579 6.843613 0.394440 0.372388 0.400463 16 H -0.000004 0.003003 0.394440 0.390280 0.018527 0.024250 17 H 0.000008 -0.011548 0.372388 0.018527 0.373887 0.018287 18 H 0.000028 0.003131 0.400463 0.024250 0.018287 0.390297 19 O -0.001742 -0.000658 -0.069003 0.005764 0.001611 0.005362 20 H -0.006197 -0.000091 -0.007770 0.000243 0.000177 -0.000050 19 20 1 Hg -0.002694 -0.000520 2 Cl -0.000020 -0.000002 3 C 0.016335 0.002058 4 C 0.000090 -0.009038 5 C -0.178206 0.004137 6 C 0.108744 0.092214 7 C -0.090162 -0.068758 8 C -0.012626 -0.007507 9 H 0.000175 -0.000478 10 C -0.041537 0.037766 11 H -0.000232 0.002389 12 H -0.002469 -0.006717 13 H -0.001742 -0.006197 14 H -0.000658 -0.000091 15 C -0.069003 -0.007770 16 H 0.005764 0.000243 17 H 0.001611 0.000177 18 H 0.005362 -0.000050 19 O 8.703500 0.087172 20 H 0.087172 0.723787 Mulliken charges: 1 1 Hg 0.584500 2 Cl -0.672688 3 C -0.017284 4 C -0.043634 5 C 0.516987 6 C -0.304791 7 C 0.632156 8 C -0.118558 9 H 0.092918 10 C -1.062530 11 H 0.221039 12 H 0.279106 13 H 0.279094 14 H 0.104226 15 C -0.766286 16 H 0.206405 17 H 0.235537 18 H 0.206023 19 O -0.529404 20 H 0.157184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Hg 0.584500 2 Cl -0.672688 3 C -0.017284 4 C 0.060592 5 C 0.516987 6 C -0.304791 7 C 0.632156 8 C -0.025639 10 C -0.283291 15 C -0.118322 19 O -0.372220 Electronic spatial extent (au): = 4084.5115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3660 Y= -1.6126 Z= 0.0682 Tot= 5.6035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.4575 YY= -81.0281 ZZ= -92.0179 XY= 9.0998 XZ= 0.5320 YZ= 0.0528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9563 YY= 13.4730 ZZ= 2.4833 XY= 9.0998 XZ= 0.5320 YZ= 0.0528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.6996 YYY= -3.7480 ZZZ= 0.7652 XYY= 38.3705 XXY= -43.7581 XXZ= 1.2470 XZZ= 62.5644 YZZ= -0.1527 YYZ= 0.3328 XYZ= -0.3078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4770.7892 YYYY= -882.1276 ZZZZ= -117.4740 XXXY= 245.0587 XXXZ= 8.4720 YYYX= 21.2184 YYYZ= 0.0751 ZZZX= 3.1731 ZZZY= 0.0238 XXYY= -830.7357 XXZZ= -776.3756 YYZZ= -176.9507 XXYZ= 1.5886 YYXZ= 1.2748 ZZXY= 3.3200 N-N= 7.569323774473D+02 E-N=-3.825592238961D+03 KE= 8.941708564228D+02 1\1\GINC-AX4\FOpt\RwB97XD\Gen\C8H9Cl1Hg1O1\RZEPA\10-Dec-2016\0\\# opt wb97xd/gen pseudo=read scrf=(cpcm,solvent=chloroform) freq NMR integra l=(acc2e=12,grid=ultrafine)\\DBEZHG\\0,1\Hg,2.7637924419,5.0616646945, -0.1672728312\Cl,4.4030406379,4.0360493685,1.2304044136\C,1.3357982815 ,5.9719352247,-1.3443189393\C,0.6119698812,5.252794685,-2.2935991263\C ,-0.3729762721,5.8469008736,-3.0730142475\C,-0.6316268668,7.2045810298 ,-2.8860798641\C,0.0714764289,7.961014846,-1.9489878787\C,1.0489473136 ,7.3251768771,-1.1903792962\H,1.5883861809,7.9198479591,-0.462869916\C ,-0.2290845029,9.4229087738,-1.7665688032\H,0.4119695194,9.8539507163, -1.0003638237\H,-1.264386078,9.5885747624,-1.4559703314\H,-0.063604152 5,9.990019372,-2.6866620765\H,0.8047228153,4.1971400996,-2.4434486143\ C,-1.1529206123,5.0657370739,-4.0903575709\H,-1.0332776733,5.488170798 5,-5.0892659602\H,-0.8242200437,4.0281271987,-4.1143358557\H,-2.220792 7083,5.0830131653,-3.8661723603\O,-1.6063431611,7.7537892919,-3.663868 5931\H,-1.7103899696,8.6841271193,-3.4607105952\\Version=ES64L-G09RevD .01\State=1-A\HF=-999.3541228\RMSD=9.657e-09\RMSF=1.817e-05\Dipole=-1. 3419434,1.4893014,-0.9172669\Quadrupole=-5.8951866,10.4669742,-4.57178 76,1.8347287,-7.6194763,4.9133936\PG=C01 [X(C8H9Cl1Hg1O1)]\\@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 17 days 7 hours 9 minutes 2.0 seconds. File lengths (MBytes): RWF= 241 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 10 07:38:40 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,36=2,67=1,70=2,71=2,72=7,74=-58,75=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,87=12,98=1/2; 8/6=4,10=90,11=11,87=12/1; 10/15=4,46=1,87=12/2; 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; 10/6=1,46=1,87=12/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,87=12/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------ DBEZHG ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Hg,0,2.7637924419,5.0616646945,-0.1672728312 Cl,0,4.4030406379,4.0360493685,1.2304044136 C,0,1.3357982815,5.9719352247,-1.3443189393 C,0,0.6119698812,5.252794685,-2.2935991263 C,0,-0.3729762721,5.8469008736,-3.0730142475 C,0,-0.6316268668,7.2045810298,-2.8860798641 C,0,0.0714764289,7.961014846,-1.9489878787 C,0,1.0489473136,7.3251768771,-1.1903792962 H,0,1.5883861809,7.9198479591,-0.462869916 C,0,-0.2290845029,9.4229087738,-1.7665688032 H,0,0.4119695194,9.8539507163,-1.0003638237 H,0,-1.264386078,9.5885747624,-1.4559703314 H,0,-0.0636041525,9.990019372,-2.6866620765 H,0,0.8047228153,4.1971400996,-2.4434486143 C,0,-1.1529206123,5.0657370739,-4.0903575709 H,0,-1.0332776733,5.4881707985,-5.0892659602 H,0,-0.8242200437,4.0281271987,-4.1143358557 H,0,-2.2207927083,5.0830131653,-3.8661723603 O,0,-1.6063431611,7.7537892919,-3.6638685931 H,0,-1.7103899696,8.6841271193,-3.4607105952 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3859 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.0623 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.3936 calculate D2E/DX2 analytically ! ! R4 R(3,8) 1.3918 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3894 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.0835 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3947 calculate D2E/DX2 analytically ! ! R8 R(5,15) 1.5012 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.3945 calculate D2E/DX2 analytically ! ! R10 R(6,19) 1.3626 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.3911 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.5036 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0835 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.088 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0935 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0934 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0911 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0887 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0913 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9579 calculate D2E/DX2 analytically ! ! A1 A(1,3,4) 121.3744 calculate D2E/DX2 analytically ! ! A2 A(1,3,8) 120.5783 calculate D2E/DX2 analytically ! ! A3 A(4,3,8) 118.0342 calculate D2E/DX2 analytically ! ! A4 A(3,4,5) 121.9805 calculate D2E/DX2 analytically ! ! A5 A(3,4,14) 120.3017 calculate D2E/DX2 analytically ! ! A6 A(5,4,14) 117.7176 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 118.1978 calculate D2E/DX2 analytically ! ! A8 A(4,5,15) 121.7327 calculate D2E/DX2 analytically ! ! A9 A(6,5,15) 120.0691 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 121.6417 calculate D2E/DX2 analytically ! ! A11 A(5,6,19) 116.6489 calculate D2E/DX2 analytically ! ! A12 A(7,6,19) 121.7094 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 118.2152 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 120.5397 calculate D2E/DX2 analytically ! ! A15 A(8,7,10) 121.2447 calculate D2E/DX2 analytically ! ! A16 A(3,8,7) 121.9303 calculate D2E/DX2 analytically ! ! A17 A(3,8,9) 120.3506 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 117.7189 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.6613 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 111.7783 calculate D2E/DX2 analytically ! ! A21 A(7,10,13) 111.8349 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 107.3244 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 107.3338 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 107.6813 calculate D2E/DX2 analytically ! ! A25 A(5,15,16) 111.2222 calculate D2E/DX2 analytically ! ! A26 A(5,15,17) 110.733 calculate D2E/DX2 analytically ! ! A27 A(5,15,18) 111.1586 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 108.404 calculate D2E/DX2 analytically ! ! A29 A(16,15,18) 106.8122 calculate D2E/DX2 analytically ! ! A30 A(17,15,18) 108.3642 calculate D2E/DX2 analytically ! ! A31 A(6,19,20) 110.3706 calculate D2E/DX2 analytically ! ! A32 L(2,1,3,14,-1) 180.9099 calculate D2E/DX2 analytically ! ! A33 L(2,1,3,14,-2) 179.0164 calculate D2E/DX2 analytically ! ! D1 D(1,3,4,5) 178.5797 calculate D2E/DX2 analytically ! ! D2 D(1,3,4,14) -1.266 calculate D2E/DX2 analytically ! ! D3 D(8,3,4,5) -0.1142 calculate D2E/DX2 analytically ! ! D4 D(8,3,4,14) -179.96 calculate D2E/DX2 analytically ! ! D5 D(1,3,8,7) -178.5941 calculate D2E/DX2 analytically ! ! D6 D(1,3,8,9) 1.2508 calculate D2E/DX2 analytically ! ! D7 D(4,3,8,7) 0.1107 calculate D2E/DX2 analytically ! ! D8 D(4,3,8,9) 179.9556 calculate D2E/DX2 analytically ! ! D9 D(3,4,5,6) -0.0051 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,15) -179.7644 calculate D2E/DX2 analytically ! ! D11 D(14,4,5,6) 179.8444 calculate D2E/DX2 analytically ! ! D12 D(14,4,5,15) 0.0851 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,7) 0.1344 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,19) -179.7994 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,7) 179.8979 calculate D2E/DX2 analytically ! ! D16 D(15,5,6,19) -0.0359 calculate D2E/DX2 analytically ! ! D17 D(4,5,15,16) -121.2212 calculate D2E/DX2 analytically ! ! D18 D(4,5,15,17) -0.6157 calculate D2E/DX2 analytically ! ! D19 D(4,5,15,18) 119.8971 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 59.0239 calculate D2E/DX2 analytically ! ! D21 D(6,5,15,17) 179.6294 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,18) -59.8578 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,8) -0.1377 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,10) -179.9133 calculate D2E/DX2 analytically ! ! D25 D(19,6,7,8) 179.7928 calculate D2E/DX2 analytically ! ! D26 D(19,6,7,10) 0.0172 calculate D2E/DX2 analytically ! ! D27 D(5,6,19,20) 179.8547 calculate D2E/DX2 analytically ! ! D28 D(7,6,19,20) -0.0791 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,3) 0.0118 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,9) -179.837 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,3) 179.7857 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,9) -0.063 calculate D2E/DX2 analytically ! ! D33 D(6,7,10,11) -179.8542 calculate D2E/DX2 analytically ! ! D34 D(6,7,10,12) 60.5832 calculate D2E/DX2 analytically ! ! D35 D(6,7,10,13) -60.2424 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,11) 0.377 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,12) -119.1855 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,13) 119.9888 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 80 0 2.763792 5.061665 -0.167273 2 17 0 4.403041 4.036049 1.230404 3 6 0 1.335798 5.971935 -1.344319 4 6 0 0.611970 5.252795 -2.293599 5 6 0 -0.372976 5.846901 -3.073014 6 6 0 -0.631627 7.204581 -2.886080 7 6 0 0.071476 7.961015 -1.948988 8 6 0 1.048947 7.325177 -1.190379 9 1 0 1.588386 7.919848 -0.462870 10 6 0 -0.229085 9.422909 -1.766569 11 1 0 0.411970 9.853951 -1.000364 12 1 0 -1.264386 9.588575 -1.455970 13 1 0 -0.063604 9.990019 -2.686662 14 1 0 0.804723 4.197140 -2.443449 15 6 0 -1.152921 5.065737 -4.090358 16 1 0 -1.033278 5.488171 -5.089266 17 1 0 -0.824220 4.028127 -4.114336 18 1 0 -2.220793 5.083013 -3.866172 19 8 0 -1.606343 7.753789 -3.663869 20 1 0 -1.710390 8.684127 -3.460711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Hg 0.000000 2 Cl 2.385901 0.000000 3 C 2.062328 4.448014 0.000000 4 C 3.031194 5.317075 1.393637 0.000000 5 C 4.347326 6.678992 2.433913 1.389449 0.000000 6 C 4.849008 7.234149 2.786970 2.388940 1.394683 7 C 4.339275 6.654047 2.433223 2.783046 2.435252 8 C 3.018431 5.284742 1.391849 2.388056 2.784148 9 H 3.104540 5.086585 2.152932 3.379073 3.867416 10 C 5.525894 7.710816 3.812659 4.286605 3.809900 11 H 5.402880 7.399524 4.005223 4.783628 4.579134 12 H 6.195150 8.376567 4.455727 4.798054 4.172477 13 H 6.215318 8.410950 4.461526 4.801270 4.172578 14 H 3.125113 5.145001 2.154072 1.083520 2.122508 15 C 5.543578 7.761409 3.815186 2.525504 1.501172 16 H 6.231024 8.461705 4.457710 3.252383 2.151733 17 H 5.433354 7.475999 4.014606 2.622505 2.143807 18 H 6.207125 8.422968 4.449637 3.244435 2.151058 19 O 6.210620 8.595824 4.148676 3.612966 2.346599 20 H 6.632290 8.999179 4.595037 4.304596 3.160512 6 7 8 9 10 6 C 0.000000 7 C 1.394521 0.000000 8 C 2.390455 1.391124 0.000000 9 H 3.363333 2.123972 1.083466 0.000000 10 C 2.517205 1.503578 2.523061 2.694814 0.000000 11 H 3.415286 2.144535 2.614679 2.326716 1.088034 12 H 2.851144 2.162532 3.247310 3.450972 1.093511 13 H 2.849752 2.163162 3.252387 3.458314 1.093421 14 H 3.362101 3.866380 3.378527 4.288983 5.369877 15 C 2.509320 3.803583 4.285226 5.368368 5.023785 16 H 2.821598 4.146901 4.786603 5.847197 5.212409 17 H 3.411094 4.578057 4.788404 5.856566 5.913532 18 H 2.826142 4.148854 4.783134 5.842940 5.216314 19 O 1.362592 2.408077 3.654097 4.525513 2.877942 20 H 1.919111 2.446067 3.822969 4.522510 2.368582 11 12 13 14 15 11 H 0.000000 12 H 1.757319 0.000000 13 H 1.757352 1.765683 0.000000 14 H 5.851176 5.858660 5.862644 0.000000 15 C 5.909647 5.235311 5.235029 2.701692 0.000000 16 H 6.153689 5.483390 5.194171 3.470642 1.091138 17 H 6.720506 6.178934 6.177455 2.339633 1.088693 18 H 6.156796 5.198449 5.488480 3.458708 1.091287 19 O 3.946964 2.891053 2.887161 4.466813 2.759186 20 H 3.453434 2.244087 2.239734 5.243440 3.714832 16 17 18 19 20 16 H 0.000000 17 H 1.768027 0.000000 18 H 1.752228 1.767706 0.000000 19 O 2.737369 3.833431 2.748003 0.000000 20 H 3.650316 4.784439 3.659635 0.957929 0.000000 Stoichiometry C8H9ClHgO Framework group C1[X(C8H9ClHgO)] Deg. of freedom 54 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 80 0 1.450978 0.009532 0.008850 2 17 0 3.835996 -0.033291 -0.039940 3 6 0 -0.611264 0.013595 0.027235 4 6 0 -1.334584 1.204800 0.019416 5 6 0 -2.723822 1.222071 0.002410 6 6 0 -3.397996 0.001195 -0.007027 7 6 0 -2.712471 -1.213154 0.002987 8 6 0 -1.321772 -1.183221 0.019932 9 1 0 -0.797316 -2.131282 0.024889 10 6 0 -3.464431 -2.515133 -0.009510 11 1 0 -2.775020 -3.356777 0.003369 12 1 0 -4.085343 -2.616470 -0.903917 13 1 0 -4.117752 -2.615817 0.861468 14 1 0 -0.818758 2.157647 0.024050 15 6 0 -3.497334 2.508544 -0.011190 16 1 0 -4.163268 2.578142 0.850361 17 1 0 -2.823581 3.363554 0.005205 18 1 0 -4.124240 2.581833 -0.901428 19 8 0 -4.759367 0.054954 -0.027920 20 1 0 -5.127916 -0.829210 -0.035199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7765006 0.2469271 0.2173954 Basis read from chk: "chk.chk" (5D, 7F) Pseudo-potential data read from chk file. There are 687 symmetry adapted cartesian basis functions of A symmetry. There are 602 symmetry adapted basis functions of A symmetry. 602 basis functions, 890 primitive gaussians, 687 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 756.9454426166 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 756.9323774473 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Hg 1 1.3525 1.100 1.450978 0.009532 0.008850 2 Cl 2 1.9735 1.100 3.835996 -0.033291 -0.039940 3 C 3 1.9255 1.100 -0.611264 0.013595 0.027235 4 C 4 1.9255 1.100 -1.334584 1.204800 0.019416 5 C 5 1.9255 1.100 -2.723822 1.222071 0.002410 6 C 6 1.9255 1.100 -3.397996 0.001195 -0.007027 7 C 7 1.9255 1.100 -2.712471 -1.213154 0.002987 8 C 8 1.9255 1.100 -1.321772 -1.183221 0.019932 9 H 9 1.4430 1.100 -0.797316 -2.131282 0.024889 10 C 10 1.9255 1.100 -3.464431 -2.515133 -0.009510 11 H 11 1.4430 1.100 -2.775020 -3.356777 0.003369 12 H 12 1.4430 1.100 -4.085343 -2.616470 -0.903917 13 H 13 1.4430 1.100 -4.117752 -2.615817 0.861468 14 H 14 1.4430 1.100 -0.818758 2.157647 0.024050 15 C 15 1.9255 1.100 -3.497334 2.508544 -0.011190 16 H 16 1.4430 1.100 -4.163268 2.578142 0.850361 17 H 17 1.4430 1.100 -2.823581 3.363554 0.005205 18 H 18 1.4430 1.100 -4.124240 2.581833 -0.901428 19 O 19 1.7500 1.100 -4.759367 0.054954 -0.027920 20 H 20 1.4430 1.100 -5.127916 -0.829210 -0.035199 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43349. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 602 RedAO= T EigKep= 1.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.67D-07 NBFU= 599 Defaulting to unpruned grid for atomic number 80. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33107833909. 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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Inv3: Mode=1 IEnd= 9366867. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1767 1663. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1767 1663. Error on total polarization charges = 0.02535 SCF Done: E(RwB97XD) = -999.354122850 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.1176 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 599 NBasis= 602 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 599 NOA= 51 NOB= 51 NVA= 548 NVB= 548 **** Warning!!: The largest alpha MO coefficient is 0.18371443D+03 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Defaulting to unpruned grid for atomic number 80. Keep R3 ints in memory in canonical form, NReq=33106360455. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 23437 LenP2D= 56891. LDataN: DoStor=T MaxTD1= 9 Len= 602 FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 9.32D-13 3.33D-08 XBig12= 5.41D+01 8.48D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 9.32D-13 3.33D-08 XBig12= 5.82D-01 2.46D-01. 3 vectors produced by pass 2 Test12= 9.32D-13 3.33D-08 XBig12= 1.25D-02 5.75D-02. 3 vectors produced by pass 3 Test12= 9.32D-13 3.33D-08 XBig12= 2.86D-04 6.84D-03. 3 vectors produced by pass 4 Test12= 9.32D-13 3.33D-08 XBig12= 3.79D-06 5.16D-04. 3 vectors produced by pass 5 Test12= 9.32D-13 3.33D-08 XBig12= 3.80D-08 5.30D-05. 3 vectors produced by pass 6 Test12= 9.32D-13 3.33D-08 XBig12= 4.71D-10 7.86D-06. 3 vectors produced by pass 7 Test12= 9.32D-13 3.33D-08 XBig12= 6.96D-12 7.72D-07. 2 vectors produced by pass 8 Test12= 9.32D-13 3.33D-08 XBig12= 8.37D-14 4.71D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 26 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 Hg Isotropic = 256.4328 Anisotropy = 71.9553 XX= 304.3837 YX= -0.5407 ZX= -0.9848 XY= -0.7886 YY= 232.2254 ZY= 0.0126 XZ= -0.9638 YZ= 0.0166 ZZ= 232.6894 Eigenvalues: 232.2192 232.6762 304.4031 2 Cl Isotropic = 1057.2465 Anisotropy = 141.8445 XX= 1151.7273 YX= -3.2218 ZX= -2.8598 XY= -1.7277 YY= 1004.8876 ZY= 0.0038 XZ= -1.8475 YZ= -0.0019 ZZ= 1015.1245 Eigenvalues: 1004.8458 1015.0842 1151.8095 3 C Isotropic = 51.0078 Anisotropy = 162.9284 XX= -34.0005 YX= -0.2026 ZX= -0.7701 XY= 0.2947 YY= 27.4060 ZY= 0.0310 XZ= -1.8408 YZ= 0.0019 ZZ= 159.6180 Eigenvalues: -34.0094 27.4060 159.6268 4 C Isotropic = 45.2190 Anisotropy = 145.6554 XX= 28.8486 YX= -49.5537 ZX= -1.2979 XY= -46.5112 YY= -35.5022 ZY= -0.4314 XZ= -0.6984 YZ= 0.9844 ZZ= 142.3107 Eigenvalues: -61.1403 54.4748 142.3226 5 C Isotropic = 57.6054 Anisotropy = 166.4218 XX= 16.6722 YX= 33.7927 ZX= -2.1577 XY= 16.6252 YY= -12.3767 ZY= 0.4565 XZ= -2.1670 YZ= 1.4271 ZZ= 168.5205 Eigenvalues: -26.9644 31.2273 168.5532 6 C Isotropic = 26.3602 Anisotropy = 133.7880 XX= -63.0864 YX= -4.8719 ZX= -2.8483 XY= -1.2699 YY= 26.6659 ZY= -0.0110 XZ= -3.1980 YZ= -0.1406 ZZ= 115.5010 Eigenvalues: -63.2425 26.7709 115.5522 7 C Isotropic = 61.0258 Anisotropy = 157.3729 XX= 24.0326 YX= -37.3406 ZX= -1.9886 XY= -19.0440 YY= -6.8673 ZY= -0.4135 XZ= -1.9548 YZ= -1.4095 ZZ= 165.9121 Eigenvalues: -23.5824 40.7188 165.9411 8 C Isotropic = 46.2053 Anisotropy = 144.5903 XX= 27.6017 YX= 50.9223 ZX= -1.3114 XY= 48.6799 YY= -31.5742 ZY= 0.5264 XZ= -0.6277 YZ= -0.8734 ZZ= 142.5883 Eigenvalues: -59.9143 55.9313 142.5988 9 H Isotropic = 24.2260 Anisotropy = 13.2833 XX= 29.3559 YX= 5.2012 ZX= 0.0533 XY= 5.5775 YY= 25.2846 ZY= 0.0050 XZ= 0.0976 YZ= -0.0111 ZZ= 18.0373 Eigenvalues: 18.0365 21.5599 33.0815 10 C Isotropic = 172.1757 Anisotropy = 28.2096 XX= 169.8446 YX= 10.8250 ZX= 0.0345 XY= 10.9438 YY= 185.3753 ZY= 0.1733 XZ= 0.1888 YZ= 0.2146 ZZ= 161.3073 Eigenvalues: 161.3056 164.2395 190.9821 11 H Isotropic = 29.3954 Anisotropy = 7.8562 XX= 30.6340 YX= -1.0079 ZX= 0.0921 XY= -2.8788 YY= 33.6873 ZY= -0.0710 XZ= 0.0964 YZ= -0.0607 ZZ= 23.8649 Eigenvalues: 23.8634 29.6899 34.6328 12 H Isotropic = 29.4516 Anisotropy = 9.2662 XX= 29.6535 YX= 1.1375 ZX= 3.8234 XY= 2.4121 YY= 29.2693 ZY= 2.3727 XZ= 5.0310 YZ= 3.2470 ZZ= 29.4319 Eigenvalues: 24.9269 27.7988 35.6290 13 H Isotropic = 29.4548 Anisotropy = 9.2705 XX= 29.9553 YX= 1.2089 ZX= -3.8469 XY= 2.4805 YY= 29.2927 ZY= -2.2939 XZ= -5.0376 YZ= -3.1834 ZZ= 29.1165 Eigenvalues: 24.8864 27.8430 35.6352 14 H Isotropic = 24.1843 Anisotropy = 13.0757 XX= 29.2528 YX= -5.1134 ZX= 0.0560 XY= -5.5638 YY= 25.0893 ZY= -0.0078 XZ= 0.1023 YZ= 0.0121 ZZ= 18.2109 Eigenvalues: 18.2099 21.4416 32.9015 15 C Isotropic = 169.7319 Anisotropy = 27.9661 XX= 168.5185 YX= -9.0748 ZX= 0.0518 XY= -9.7895 YY= 183.8938 ZY= -0.1437 XZ= 0.2982 YZ= -0.1938 ZZ= 156.7834 Eigenvalues: 156.7807 164.0389 188.3760 16 H Isotropic = 29.3128 Anisotropy = 8.9458 XX= 30.0954 YX= -1.1170 ZX= -3.9603 XY= -2.2337 YY= 29.1814 ZY= 1.8925 XZ= -5.1659 YZ= 2.7512 ZZ= 28.6615 Eigenvalues: 24.6365 28.0251 35.2766 17 H Isotropic = 29.6871 Anisotropy = 7.7300 XX= 30.7928 YX= 0.8483 ZX= 0.1033 XY= 2.7826 YY= 34.0243 ZY= 0.0922 XZ= 0.1092 YZ= 0.0919 ZZ= 24.2442 Eigenvalues: 24.2420 29.9788 34.8404 18 H Isotropic = 29.3179 Anisotropy = 8.9621 XX= 29.7384 YX= -1.0771 ZX= 3.9421 XY= -2.1839 YY= 29.1533 ZY= -1.9878 XZ= 5.1697 YZ= -2.8515 ZZ= 29.0620 Eigenvalues: 24.7085 27.9526 35.2926 19 O Isotropic = 225.8886 Anisotropy = 74.7579 XX= 216.5802 YX= -7.5636 ZX= -0.8655 XY= -10.2905 YY= 185.3792 ZY= -0.1976 XZ= -1.3586 YZ= -0.1607 ZZ= 275.7063 Eigenvalues: 183.0033 218.9352 275.7272 20 H Isotropic = 26.8758 Anisotropy = 14.6566 XX= 28.9223 YX= 4.0248 ZX= 0.1823 XY= 3.4711 YY= 34.8269 ZY= 0.0699 XZ= 0.2147 YZ= 0.0802 ZZ= 16.8783 Eigenvalues: 16.8750 27.1056 36.6469 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43349. LDataN: DoStor=T MaxTD1= 9 Len= 602 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 80. Keep R1 ints in memory in canonical form, NReq=33106360954. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. 60 vectors produced by pass 0 Test12= 4.44D-14 1.59D-09 XBig12= 1.00D+02 4.25D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.44D-14 1.59D-09 XBig12= 8.85D+00 7.68D-01. 60 vectors produced by pass 2 Test12= 4.44D-14 1.59D-09 XBig12= 3.67D-01 1.18D-01. 60 vectors produced by pass 3 Test12= 4.44D-14 1.59D-09 XBig12= 9.38D-03 1.27D-02. 60 vectors produced by pass 4 Test12= 4.44D-14 1.59D-09 XBig12= 1.12D-04 1.49D-03. 60 vectors produced by pass 5 Test12= 4.44D-14 1.59D-09 XBig12= 1.37D-06 1.79D-04. 60 vectors produced by pass 6 Test12= 4.44D-14 1.59D-09 XBig12= 1.58D-08 2.09D-05. 37 vectors produced by pass 7 Test12= 4.44D-14 1.59D-09 XBig12= 1.62D-10 2.44D-06. 8 vectors produced by pass 8 Test12= 4.44D-14 1.59D-09 XBig12= 1.54D-12 2.39D-07. 3 vectors produced by pass 9 Test12= 4.44D-14 1.59D-09 XBig12= 1.17D-14 1.82D-08. 1 vectors produced by pass 10 Test12= 4.44D-14 1.59D-09 XBig12= 4.33D-17 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 469 with 63 vectors. Isotropic polarizability for W= 0.000000 198.36 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 -0.422530D-01 0.217565D+00 -0.822220D-01 2 -0.418031D+01 0.412253D-01 -0.792330D+02 3 0.470729D+01 0.203805D+03 -0.751167D-02 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.211592D-01 -0.511266D+01 0.447760D+01 2 0.147339D+01 0.258646D-01 -0.447955D+03 3 -0.409886D+01 0.655617D+03 -0.470238D-01 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 0.221466D-01 0.535777D+00 -0.110893D+01 2 0.535777D+00 -0.184162D-01 -0.518531D+01 3 -0.110893D+01 -0.518531D+01 -0.122698D-01 OR G Eigenvalues: -5.2326 -0.1971 5.4212 Iso= 0.0028 Eigenvectors: (1) 0.078766 0.698866 0.710903 (2) 0.974272 -0.205020 0.093601 (3) -0.211164 -0.685240 0.697034 w= 0.000000 a.u., Optical Rotation Beta= 0.0028 au. Molar Mass = 357.2015 grams/mole, [Alpha]D (static) = 0.31 deg. AAT (total): 0.0000 0.0233 -0.0225 -0.0051 0.0036 0.5245 0.0076 -0.4465 -0.0038 0.0000 -0.0068 0.0081 -0.0086 -0.0036 -0.9497 0.0067 0.9413 0.0038 0.0000 -0.0052 0.0017 0.0063 0.0006 0.2202 -0.0046 0.8718 0.0003 0.0101 -0.0075 -0.3095 -0.0047 -0.0050 0.1360 -0.6584 0.1450 -0.0122 0.0092 0.0000 -0.2769 0.0024 -0.0073 -0.5128 -0.3922 -0.3767 -0.0058 0.0022 0.0360 -0.2374 0.0156 0.0012 -0.8875 0.0145 0.0773 -0.0028 -0.0092 -0.0011 0.3529 0.0026 0.0055 -0.4677 0.4089 -0.3662 0.0081 -0.0103 -0.0080 0.2797 -0.0043 0.0052 0.1264 0.6641 0.1541 0.0113 -0.0025 -0.0014 0.0418 -0.0004 0.0008 0.2275 0.0206 0.1779 0.0022 -0.0004 -0.0004 -0.0540 -0.0050 0.0010 0.2322 0.2074 -0.0376 0.0015 0.0028 -0.0013 -0.1343 -0.0043 0.0013 0.3074 -0.2142 0.0617 -0.0070 0.1347 -0.3219 0.0645 0.1397 0.0324 -0.1478 0.1121 -0.0439 -0.1440 -0.1375 0.3226 0.0537 -0.1337 -0.0353 -0.1530 0.1006 -0.0263 0.1505 0.0025 -0.0012 -0.0397 -0.0006 -0.0007 0.2331 -0.0238 0.1788 -0.0023 0.0020 0.0013 -0.0758 -0.0031 0.0002 -0.0073 -0.2474 -0.0598 -0.0068 0.1311 0.3208 -0.0742 -0.1353 0.0250 -0.1595 -0.1016 -0.0216 -0.1085 -0.0038 -0.0022 0.1580 -0.0060 -0.0023 0.3821 0.2043 0.0576 0.0096 -0.1271 -0.3198 -0.0848 0.1431 -0.0206 -0.1516 -0.1142 -0.0436 0.1002 -0.0009 -0.0155 0.1480 -0.0126 -0.0017 1.3589 0.0244 -1.6204 0.0016 -0.0028 -0.0059 0.3612 0.0075 -0.0001 -0.8358 -0.1721 0.9172 0.0042 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.64778 -19.28469 -10.34532 -10.29699 -10.29513 Alpha occ. eigenvalues -- -10.29348 -10.28864 -10.28666 -10.28549 -10.27718 Alpha occ. eigenvalues -- -9.53287 -7.27626 -7.27230 -7.27228 -4.56293 Alpha occ. eigenvalues -- -2.70056 -2.69204 -2.69168 -1.17123 -0.96189 Alpha occ. eigenvalues -- -0.89178 -0.86462 -0.85121 -0.79758 -0.78043 Alpha occ. eigenvalues -- -0.70239 -0.67833 -0.63493 -0.58826 -0.57304 Alpha occ. eigenvalues -- -0.53944 -0.53101 -0.52848 -0.51744 -0.51136 Alpha occ. eigenvalues -- -0.51034 -0.50846 -0.50472 -0.49453 -0.48249 Alpha occ. eigenvalues -- -0.47077 -0.46847 -0.46004 -0.42578 -0.41752 Alpha occ. eigenvalues -- -0.40721 -0.37054 -0.36997 -0.35513 -0.32230 Alpha occ. eigenvalues -- -0.29870 Alpha virt. eigenvalues -- 0.04127 0.05036 0.05425 0.05753 0.06010 Alpha virt. eigenvalues -- 0.07663 0.07900 0.08240 0.09425 0.10248 Alpha virt. eigenvalues -- 0.10975 0.11656 0.11711 0.12046 0.12380 Alpha virt. eigenvalues -- 0.13025 0.14317 0.14895 0.15694 0.16050 Alpha virt. eigenvalues -- 0.16080 0.17554 0.18221 0.18796 0.19011 Alpha virt. eigenvalues -- 0.19129 0.20326 0.21119 0.21242 0.22222 Alpha virt. eigenvalues -- 0.23458 0.23964 0.24215 0.24737 0.25510 Alpha virt. eigenvalues -- 0.25834 0.25896 0.27137 0.27324 0.27851 Alpha virt. eigenvalues -- 0.27902 0.28632 0.28722 0.29523 0.30061 Alpha virt. eigenvalues -- 0.30153 0.30284 0.30515 0.30633 0.31388 Alpha virt. eigenvalues -- 0.31431 0.31750 0.32313 0.32942 0.33664 Alpha virt. eigenvalues -- 0.33886 0.34665 0.35032 0.35154 0.35573 Alpha virt. eigenvalues -- 0.35635 0.36034 0.36267 0.37117 0.38514 Alpha virt. eigenvalues -- 0.38910 0.39468 0.39484 0.39601 0.40008 Alpha virt. eigenvalues -- 0.40103 0.41126 0.41380 0.41638 0.41961 Alpha virt. eigenvalues -- 0.43157 0.43399 0.43598 0.43917 0.44611 Alpha virt. eigenvalues -- 0.45171 0.45895 0.46454 0.46610 0.46805 Alpha virt. eigenvalues -- 0.47688 0.48289 0.48917 0.49266 0.49356 Alpha virt. eigenvalues -- 0.49962 0.50464 0.51165 0.52007 0.52373 Alpha virt. eigenvalues -- 0.52890 0.53739 0.53882 0.54511 0.54788 Alpha virt. eigenvalues -- 0.55155 0.55804 0.57957 0.58588 0.58795 Alpha virt. eigenvalues -- 0.59009 0.59347 0.59776 0.60453 0.61362 Alpha virt. eigenvalues -- 0.61805 0.62333 0.63650 0.64077 0.64671 Alpha virt. eigenvalues -- 0.65288 0.65631 0.66714 0.66927 0.67445 Alpha virt. eigenvalues -- 0.68417 0.68698 0.68829 0.69234 0.69487 Alpha virt. eigenvalues -- 0.70398 0.70976 0.71356 0.71565 0.71930 Alpha virt. eigenvalues -- 0.72353 0.72582 0.72785 0.74012 0.74381 Alpha virt. eigenvalues -- 0.74472 0.75703 0.75941 0.76580 0.76930 Alpha virt. eigenvalues -- 0.77057 0.78015 0.78328 0.78795 0.80220 Alpha virt. eigenvalues -- 0.80372 0.80909 0.81189 0.81654 0.82034 Alpha virt. eigenvalues -- 0.83198 0.83872 0.84316 0.84756 0.84848 Alpha virt. eigenvalues -- 0.85664 0.86258 0.86727 0.88013 0.89030 Alpha virt. eigenvalues -- 0.89592 0.89757 0.90704 0.90857 0.92894 Alpha virt. eigenvalues -- 0.93317 0.93605 0.94491 0.95173 0.96168 Alpha virt. eigenvalues -- 0.96559 0.97812 0.98869 1.01343 1.01731 Alpha virt. eigenvalues -- 1.02367 1.03567 1.03770 1.04126 1.04327 Alpha virt. eigenvalues -- 1.04983 1.06974 1.08111 1.10648 1.10747 Alpha virt. eigenvalues -- 1.11620 1.11690 1.13299 1.13477 1.15704 Alpha virt. eigenvalues -- 1.16224 1.17433 1.17844 1.19538 1.21685 Alpha virt. eigenvalues -- 1.22816 1.23845 1.25523 1.25772 1.29054 Alpha virt. eigenvalues -- 1.29345 1.30005 1.30156 1.30776 1.32644 Alpha virt. eigenvalues -- 1.32867 1.33812 1.33975 1.35843 1.37211 Alpha virt. eigenvalues -- 1.38461 1.38855 1.38981 1.40248 1.41459 Alpha virt. eigenvalues -- 1.41813 1.42725 1.44124 1.46100 1.46137 Alpha virt. eigenvalues -- 1.46939 1.47684 1.48027 1.48496 1.50118 Alpha virt. eigenvalues -- 1.52690 1.53635 1.55682 1.56706 1.57687 Alpha virt. eigenvalues -- 1.60894 1.61840 1.61960 1.62742 1.63613 Alpha virt. eigenvalues -- 1.67535 1.67905 1.68618 1.69476 1.69673 Alpha virt. eigenvalues -- 1.70696 1.71262 1.72515 1.72778 1.74535 Alpha virt. eigenvalues -- 1.75698 1.76873 1.78812 1.79184 1.80086 Alpha virt. eigenvalues -- 1.80536 1.80620 1.81761 1.84092 1.85218 Alpha virt. eigenvalues -- 1.88388 1.92013 1.92186 1.92718 1.93148 Alpha virt. eigenvalues -- 1.94699 1.96610 1.98935 1.99884 2.01440 Alpha virt. eigenvalues -- 2.01828 2.02857 2.04395 2.04545 2.07523 Alpha virt. eigenvalues -- 2.08663 2.09415 2.09733 2.10168 2.11505 Alpha virt. eigenvalues -- 2.12680 2.15827 2.17118 2.18851 2.21120 Alpha virt. eigenvalues -- 2.21123 2.21910 2.22732 2.24732 2.25798 Alpha virt. eigenvalues -- 2.26804 2.28441 2.28696 2.31096 2.32260 Alpha virt. eigenvalues -- 2.33707 2.34944 2.37141 2.37256 2.37986 Alpha virt. eigenvalues -- 2.42941 2.43939 2.45800 2.46620 2.48464 Alpha virt. eigenvalues -- 2.49124 2.50337 2.51272 2.54768 2.57693 Alpha virt. eigenvalues -- 2.62092 2.63254 2.64375 2.65078 2.67383 Alpha virt. eigenvalues -- 2.76520 2.77255 2.78246 2.78354 2.78514 Alpha virt. eigenvalues -- 2.80344 2.82479 2.84581 2.86683 2.87610 Alpha virt. eigenvalues -- 2.87904 2.91721 2.93140 2.93212 2.94567 Alpha virt. eigenvalues -- 2.95982 2.97264 3.01980 3.03584 3.03869 Alpha virt. eigenvalues -- 3.04230 3.05448 3.07261 3.07805 3.09959 Alpha virt. eigenvalues -- 3.11213 3.13733 3.13818 3.14084 3.15358 Alpha virt. eigenvalues -- 3.15874 3.16021 3.16544 3.20454 3.21949 Alpha virt. eigenvalues -- 3.22070 3.22841 3.23650 3.24688 3.27787 Alpha virt. eigenvalues -- 3.28722 3.29589 3.29874 3.31968 3.32950 Alpha virt. eigenvalues -- 3.34045 3.35939 3.38295 3.39553 3.40441 Alpha virt. eigenvalues -- 3.42516 3.42990 3.43444 3.44395 3.45509 Alpha virt. eigenvalues -- 3.47636 3.49064 3.49300 3.51435 3.51890 Alpha virt. eigenvalues -- 3.52203 3.52318 3.57519 3.58926 3.59693 Alpha virt. eigenvalues -- 3.60200 3.60665 3.62326 3.62658 3.63720 Alpha virt. eigenvalues -- 3.63798 3.66553 3.67651 3.68349 3.68839 Alpha virt. eigenvalues -- 3.69083 3.70612 3.72153 3.72880 3.74058 Alpha virt. eigenvalues -- 3.75599 3.77736 3.80927 3.82754 3.83219 Alpha virt. eigenvalues -- 3.84253 3.88692 3.90846 3.91207 3.91421 Alpha virt. eigenvalues -- 3.94416 3.94459 3.95286 3.99284 4.00001 Alpha virt. eigenvalues -- 4.00384 4.01365 4.02179 4.02934 4.05236 Alpha virt. eigenvalues -- 4.06291 4.07133 4.08097 4.11126 4.12971 Alpha virt. eigenvalues -- 4.13347 4.14570 4.14979 4.18408 4.19817 Alpha virt. eigenvalues -- 4.20132 4.20652 4.21999 4.22739 4.23503 Alpha virt. eigenvalues -- 4.23885 4.25942 4.28698 4.29503 4.29809 Alpha virt. eigenvalues -- 4.30556 4.31809 4.32081 4.33052 4.34638 Alpha virt. eigenvalues -- 4.34728 4.37361 4.39366 4.39599 4.42410 Alpha virt. eigenvalues -- 4.43305 4.43730 4.44128 4.46329 4.49534 Alpha virt. eigenvalues -- 4.53679 4.54233 4.56196 4.56330 4.56946 Alpha virt. eigenvalues -- 4.57197 4.57360 4.57769 4.59152 4.61058 Alpha virt. eigenvalues -- 4.61152 4.63387 4.66642 4.66775 4.67607 Alpha virt. eigenvalues -- 4.68348 4.68854 4.69422 4.74099 4.77133 Alpha virt. eigenvalues -- 4.82742 4.83684 4.87421 4.89420 4.90382 Alpha virt. eigenvalues -- 4.92074 4.93884 4.95827 4.97678 5.01242 Alpha virt. eigenvalues -- 5.03161 5.07748 5.08371 5.08943 5.11395 Alpha virt. eigenvalues -- 5.12544 5.15036 5.18393 5.22001 5.25626 Alpha virt. eigenvalues -- 5.25805 5.30831 5.33389 5.35586 5.36112 Alpha virt. eigenvalues -- 5.36953 5.43056 5.44435 5.48623 5.49597 Alpha virt. eigenvalues -- 5.51450 5.51798 5.52439 5.54441 5.60300 Alpha virt. eigenvalues -- 5.63378 5.63886 5.66309 5.70151 5.75515 Alpha virt. eigenvalues -- 5.77597 5.77978 5.79780 5.82681 5.85443 Alpha virt. eigenvalues -- 5.91445 5.92898 6.00054 6.03887 6.10271 Alpha virt. eigenvalues -- 6.29908 6.48722 6.62525 6.74161 6.92503 Alpha virt. eigenvalues -- 7.00353 7.10930 7.42152 7.64120 7.93989 Alpha virt. eigenvalues -- 8.26260 8.26500 8.31406 8.32412 8.43264 Alpha virt. eigenvalues -- 10.92139 10.94955 11.19828 22.98488 23.13931 Alpha virt. eigenvalues -- 23.36302 23.44085 23.48951 23.91775 23.97996 Alpha virt. eigenvalues -- 24.10731 25.54088 34.54921 35.39126 36.55549 Alpha virt. eigenvalues -- 38.56350 44.59611 124.65935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Hg 19.269749 0.189538 0.195483 -0.146121 -0.035566 0.059957 2 Cl 0.189538 17.557437 -0.085896 0.003269 0.001367 0.000288 3 C 0.195483 -0.085896 7.895513 -0.596297 -0.438179 0.118954 4 C -0.146121 0.003269 -0.596297 7.256318 0.569705 -0.572002 5 C -0.035566 0.001367 -0.438179 0.569705 6.344656 0.161088 6 C 0.059957 0.000288 0.118954 -0.572002 0.161088 7.472466 7 C 0.008964 0.001742 -0.268807 -0.269512 0.068624 0.351132 8 C -0.083797 0.003213 -0.342159 -0.743707 -0.075388 -0.651180 9 H -0.032859 0.001252 -0.240583 -0.011080 0.017717 -0.010348 10 C 0.009371 0.000001 -0.020097 0.063635 -0.046476 -0.336543 11 H -0.000888 0.000030 0.019121 0.004965 0.000861 0.015909 12 H -0.000283 0.000001 -0.001707 -0.001880 -0.000427 0.019360 13 H -0.000371 0.000000 -0.001069 -0.002243 -0.000668 0.021341 14 H -0.028422 0.000405 -0.267426 0.635720 -0.149915 -0.005888 15 C 0.015709 0.000044 0.017788 -0.123137 -0.635482 -0.573344 16 H -0.000267 0.000003 -0.001209 0.004310 -0.048969 0.007254 17 H -0.001304 0.000012 0.016921 -0.023124 -0.024760 0.020999 18 H -0.000177 0.000004 -0.001459 0.003764 -0.051106 0.004390 19 O -0.002694 -0.000020 0.016335 0.000090 -0.178206 0.108744 20 H -0.000520 -0.000002 0.002058 -0.009038 0.004137 0.092214 7 8 9 10 11 12 1 Hg 0.008964 -0.083797 -0.032859 0.009371 -0.000888 -0.000283 2 Cl 0.001742 0.003213 0.001252 0.000001 0.000030 0.000001 3 C -0.268807 -0.342159 -0.240583 -0.020097 0.019121 -0.001707 4 C -0.269512 -0.743707 -0.011080 0.063635 0.004965 -0.001880 5 C 0.068624 -0.075388 0.017717 -0.046476 0.000861 -0.000427 6 C 0.351132 -0.651180 -0.010348 -0.336543 0.015909 0.019360 7 C 6.386521 0.304514 -0.143410 -0.786774 -0.040239 -0.050230 8 C 0.304514 7.232138 0.640126 -0.161601 -0.035336 0.007208 9 H -0.143410 0.640126 0.661280 0.029069 -0.012307 0.003876 10 C -0.786774 -0.161601 0.029069 7.196850 0.400694 0.355833 11 H -0.040239 -0.035336 -0.012307 0.400694 0.376714 0.023651 12 H -0.050230 0.007208 0.003876 0.355833 0.023651 0.359301 13 H -0.049496 0.007697 0.003828 0.350595 0.023928 0.015806 14 H 0.014334 -0.021611 0.001003 0.000092 0.000061 0.000004 15 C 0.002780 0.059342 -0.000260 0.012454 -0.000346 -0.000460 16 H -0.001824 -0.002022 0.000006 -0.000219 -0.000001 0.000030 17 H -0.000261 0.002974 0.000062 -0.000389 -0.000008 0.000005 18 H -0.001294 -0.001718 0.000013 -0.000194 -0.000005 -0.000008 19 O -0.090162 -0.012626 0.000175 -0.041537 -0.000232 -0.002469 20 H -0.068758 -0.007507 -0.000478 0.037766 0.002389 -0.006717 13 14 15 16 17 18 1 Hg -0.000371 -0.028422 0.015709 -0.000267 -0.001304 -0.000177 2 Cl 0.000000 0.000405 0.000044 0.000003 0.000012 0.000004 3 C -0.001069 -0.267426 0.017788 -0.001209 0.016921 -0.001459 4 C -0.002243 0.635720 -0.123137 0.004310 -0.023124 0.003764 5 C -0.000668 -0.149915 -0.635482 -0.048969 -0.024760 -0.051106 6 C 0.021341 -0.005888 -0.573344 0.007254 0.020999 0.004390 7 C -0.049496 0.014334 0.002780 -0.001824 -0.000261 -0.001294 8 C 0.007697 -0.021611 0.059342 -0.002022 0.002974 -0.001718 9 H 0.003828 0.001003 -0.000260 0.000006 0.000062 0.000013 10 C 0.350595 0.000092 0.012454 -0.000219 -0.000389 -0.000194 11 H 0.023928 0.000061 -0.000346 -0.000001 -0.000008 -0.000005 12 H 0.015806 0.000004 -0.000460 0.000030 0.000005 -0.000008 13 H 0.359982 -0.000006 -0.000510 -0.000004 0.000008 0.000028 14 H -0.000006 0.666008 0.057579 0.003003 -0.011548 0.003131 15 C -0.000510 0.057579 6.843613 0.394440 0.372388 0.400463 16 H -0.000004 0.003003 0.394440 0.390280 0.018527 0.024250 17 H 0.000008 -0.011548 0.372388 0.018527 0.373887 0.018287 18 H 0.000028 0.003131 0.400463 0.024250 0.018287 0.390297 19 O -0.001742 -0.000658 -0.069003 0.005764 0.001611 0.005362 20 H -0.006197 -0.000091 -0.007770 0.000243 0.000177 -0.000050 19 20 1 Hg -0.002694 -0.000520 2 Cl -0.000020 -0.000002 3 C 0.016335 0.002058 4 C 0.000090 -0.009038 5 C -0.178206 0.004137 6 C 0.108744 0.092214 7 C -0.090162 -0.068758 8 C -0.012626 -0.007507 9 H 0.000175 -0.000478 10 C -0.041537 0.037766 11 H -0.000232 0.002389 12 H -0.002469 -0.006717 13 H -0.001742 -0.006197 14 H -0.000658 -0.000091 15 C -0.069003 -0.007770 16 H 0.005764 0.000243 17 H 0.001611 0.000177 18 H 0.005362 -0.000050 19 O 8.703500 0.087172 20 H 0.087172 0.723787 Mulliken charges: 1 1 Hg 0.584500 2 Cl -0.672688 3 C -0.017285 4 C -0.043634 5 C 0.516987 6 C -0.304791 7 C 0.632156 8 C -0.118558 9 H 0.092918 10 C -1.062530 11 H 0.221039 12 H 0.279106 13 H 0.279094 14 H 0.104226 15 C -0.766286 16 H 0.206405 17 H 0.235537 18 H 0.206023 19 O -0.529404 20 H 0.157184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Hg 0.584500 2 Cl -0.672688 3 C -0.017285 4 C 0.060591 5 C 0.516987 6 C -0.304791 7 C 0.632156 8 C -0.025639 10 C -0.283291 15 C -0.118322 19 O -0.372220 APT charges: 1 1 Hg 1.297450 2 Cl -0.922166 3 C -0.206340 4 C -0.103799 5 C -0.024025 6 C 0.634907 7 C -0.053206 8 C -0.110430 9 H 0.031586 10 C 0.049683 11 H 0.012366 12 H -0.028730 13 H -0.028919 14 H 0.032666 15 C 0.072132 16 H -0.021727 17 H -0.007607 18 H -0.022328 19 O -0.956565 20 H 0.355050 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Hg 1.297450 2 Cl -0.922166 3 C -0.206340 4 C -0.071133 5 C -0.024025 6 C 0.634907 7 C -0.053206 8 C -0.078843 10 C 0.004400 15 C 0.020470 19 O -0.601514 Electronic spatial extent (au): = 4084.5115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3660 Y= -1.6126 Z= 0.0682 Tot= 5.6035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.4575 YY= -81.0281 ZZ= -92.0179 XY= 9.0998 XZ= 0.5320 YZ= 0.0528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9563 YY= 13.4730 ZZ= 2.4833 XY= 9.0998 XZ= 0.5320 YZ= 0.0528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.6995 YYY= -3.7480 ZZZ= 0.7652 XYY= 38.3705 XXY= -43.7581 XXZ= 1.2470 XZZ= 62.5644 YZZ= -0.1527 YYZ= 0.3328 XYZ= -0.3078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4770.7893 YYYY= -882.1276 ZZZZ= -117.4740 XXXY= 245.0586 XXXZ= 8.4719 YYYX= 21.2184 YYYZ= 0.0751 ZZZX= 3.1731 ZZZY= 0.0238 XXYY= -830.7357 XXZZ= -776.3756 YYZZ= -176.9507 XXYZ= 1.5886 YYXZ= 1.2748 ZZXY= 3.3200 N-N= 7.569323774473D+02 E-N=-3.825592236272D+03 KE= 8.941708555611D+02 Exact polarizability: 268.752 0.197 195.855 0.329 -0.006 130.485 Approx polarizability: 203.980 -0.126 167.946 0.262 -0.003 119.785 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 56891 LenC2= 21848 LenP2D= 43349. LDataN: DoStor=T MaxTD1=10 Len= 848 D2PCM: C-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. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 80. Full mass-weighted force constant matrix: Low frequencies --- -31.6105 -23.6490 -6.2892 -0.0007 0.0009 0.0021 Low frequencies --- 41.3248 59.5247 103.7383 Diagonal vibrational polarizability: 88.8765751 95.6595987 87.9653877 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), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 39.3472 59.3909 102.5297 Red. masses -- 13.6555 10.2854 5.8311 Frc consts -- 0.0125 0.0214 0.0361 IR Inten -- 6.7830 2.6649 11.2081 Dip. str. -- 687.7216 179.0034 436.1031 Rot. str. -- 12.4636 -9.1430 -7.0277 E-M angle -- 70.5414 118.6046 101.0351 Atom AN X Y Z X Y Z X Y Z 1 80 -0.01 -0.07 -0.05 0.00 0.05 -0.04 0.00 0.00 0.07 2 17 0.09 0.39 0.28 0.00 -0.27 0.28 -0.03 0.03 -0.18 3 6 -0.01 -0.12 -0.18 0.00 0.09 -0.24 0.00 -0.02 -0.19 4 6 0.06 -0.07 -0.13 -0.05 0.06 -0.18 0.01 -0.02 -0.20 5 6 0.06 0.01 -0.01 -0.05 0.00 -0.03 0.01 0.00 -0.12 6 6 -0.01 0.05 0.06 0.00 -0.03 0.06 0.00 0.00 0.00 7 6 -0.08 0.01 -0.01 0.05 0.00 -0.04 -0.01 0.00 -0.11 8 6 -0.07 -0.08 -0.13 0.05 0.06 -0.19 0.00 -0.02 -0.19 9 1 -0.12 -0.11 -0.16 0.09 0.08 -0.23 -0.01 -0.02 -0.22 10 6 -0.16 0.05 0.08 0.10 -0.04 0.06 -0.02 0.00 -0.08 11 1 -0.21 0.01 0.01 0.15 0.00 -0.05 -0.02 0.00 -0.28 12 1 -0.26 0.09 0.14 -0.02 -0.06 0.15 -0.18 0.09 0.02 13 1 -0.07 0.10 0.15 0.24 -0.07 0.16 0.14 -0.07 0.03 14 1 0.11 -0.10 -0.16 -0.08 0.08 -0.22 0.02 -0.02 -0.24 15 6 0.14 0.05 0.07 -0.11 -0.04 0.08 0.02 0.00 -0.08 16 1 0.24 0.10 0.15 0.05 -0.05 0.21 0.30 0.15 0.12 17 1 0.19 0.01 -0.01 -0.15 -0.01 -0.06 0.04 0.00 -0.43 18 1 0.04 0.09 0.14 -0.28 -0.09 0.20 -0.26 -0.14 0.11 19 8 -0.01 0.12 0.21 -0.01 -0.09 0.27 0.00 0.01 0.24 20 1 -0.06 0.15 0.24 0.03 -0.10 0.31 -0.01 0.02 0.28 4 5 6 A A A Frequencies -- 135.1129 141.5453 143.0517 Red. masses -- 1.1195 4.7828 3.5144 Frc consts -- 0.0120 0.0565 0.0424 IR Inten -- 1.5637 7.9281 10.8030 Dip. str. -- 46.1696 223.4499 301.2731 Rot. str. -- -8.4313 4.5036 7.5473 E-M angle -- 107.7773 76.0270 32.9802 Atom AN X Y Z X Y Z X Y Z 1 80 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 0.02 -0.02 2 17 0.00 0.01 0.01 -0.02 -0.07 0.00 0.00 -0.03 0.04 3 6 0.00 0.02 0.05 0.00 -0.21 -0.04 0.00 -0.07 0.14 4 6 -0.01 0.01 0.02 0.07 -0.18 -0.02 0.02 -0.06 0.09 5 6 -0.01 0.01 0.00 0.08 -0.09 -0.01 0.02 -0.03 0.05 6 6 0.00 0.00 0.00 0.00 -0.04 -0.05 0.00 -0.01 0.11 7 6 0.01 0.01 0.01 -0.07 -0.09 -0.01 -0.02 -0.03 0.04 8 6 0.00 0.01 0.05 -0.06 -0.18 -0.02 -0.02 -0.06 0.08 9 1 0.01 0.02 0.06 -0.11 -0.21 0.01 -0.04 -0.07 0.03 10 6 0.02 0.00 -0.03 -0.19 -0.02 0.09 -0.06 -0.01 -0.22 11 1 0.02 0.01 0.01 -0.27 -0.09 0.19 -0.08 -0.03 -0.41 12 1 0.07 0.00 -0.07 -0.18 -0.05 0.09 -0.06 0.21 -0.24 13 1 -0.04 -0.01 -0.07 -0.22 0.13 0.09 -0.06 -0.19 -0.24 14 1 -0.01 0.02 0.00 0.12 -0.21 0.00 0.04 -0.07 0.04 15 6 -0.02 0.00 0.01 0.19 -0.02 0.10 0.07 -0.01 -0.22 16 1 0.40 0.24 0.32 0.38 0.07 0.25 -0.04 0.16 -0.32 17 1 -0.01 0.01 -0.54 0.28 -0.09 -0.05 0.09 -0.03 -0.28 18 1 -0.45 -0.25 0.30 0.01 0.03 0.24 0.19 -0.13 -0.32 19 8 0.00 0.00 -0.03 0.01 0.05 -0.09 0.00 0.02 0.17 20 1 0.01 -0.01 -0.06 -0.06 0.08 -0.12 -0.02 0.02 0.19 7 8 9 A A A Frequencies -- 182.1171 189.3999 232.8944 Red. masses -- 1.0888 7.4316 2.6633 Frc consts -- 0.0213 0.1571 0.0851 IR Inten -- 0.5361 0.5514 3.3543 Dip. str. -- 11.7445 11.6134 57.4580 Rot. str. -- -0.6366 -0.1659 -0.1320 E-M angle -- 91.5759 103.4379 90.1425 Atom AN X Y Z X Y Z X Y Z 1 80 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.15 -0.02 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 -0.03 -0.10 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.04 -0.16 -0.02 0.00 0.00 0.00 0.23 5 6 0.00 0.00 0.00 -0.18 -0.02 0.00 0.00 0.00 0.09 6 6 0.00 0.00 0.02 -0.20 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.02 -0.18 0.01 0.00 0.00 0.00 -0.09 8 6 0.00 0.00 0.01 -0.16 0.01 0.00 0.00 0.00 -0.23 9 1 0.00 0.00 0.02 -0.20 -0.01 0.00 0.01 0.00 -0.41 10 6 0.00 0.00 -0.04 -0.25 0.04 -0.01 0.00 0.00 0.11 11 1 -0.01 0.00 0.52 -0.31 0.00 0.02 0.00 0.00 0.36 12 1 0.46 -0.20 -0.33 -0.24 0.08 -0.02 0.05 -0.21 0.10 13 1 -0.44 0.19 -0.35 -0.28 0.10 -0.02 -0.05 0.21 0.10 14 1 0.00 0.00 -0.07 -0.19 0.00 0.00 -0.01 0.00 0.41 15 6 0.00 0.00 0.01 -0.25 -0.05 -0.01 0.00 0.00 -0.12 16 1 -0.03 -0.02 -0.02 -0.26 -0.10 -0.01 0.00 0.19 -0.14 17 1 0.00 0.00 0.05 -0.31 -0.01 0.00 0.00 0.00 -0.31 18 1 0.03 0.03 -0.01 -0.25 -0.10 -0.01 0.00 -0.19 -0.14 19 8 0.00 0.00 0.04 -0.21 0.00 0.00 0.00 0.00 0.02 20 1 0.00 0.00 -0.02 -0.21 0.01 -0.01 0.00 0.00 -0.25 10 11 12 A A A Frequencies -- 291.0424 302.1317 330.7100 Red. masses -- 3.2298 17.0878 5.7534 Frc consts -- 0.1612 0.9190 0.3707 IR Inten -- 1.3230 106.4167 0.5619 Dip. str. -- 18.1348 1405.1436 6.7786 Rot. str. -- -0.9432 1.3162 0.1623 E-M angle -- 102.0606 88.1162 89.2923 Atom AN X Y Z X Y Z X Y Z 1 80 -0.01 0.00 0.00 0.13 -0.02 -0.02 0.00 0.00 0.01 2 17 0.11 -0.01 -0.01 -0.56 0.07 0.07 0.01 0.00 -0.01 3 6 -0.04 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 -0.32 4 6 -0.07 -0.02 0.00 -0.09 -0.03 0.00 0.00 0.00 -0.07 5 6 -0.08 0.00 0.00 -0.10 0.00 0.02 -0.01 0.00 0.28 6 6 -0.12 0.00 -0.01 -0.16 0.01 0.02 0.00 0.00 0.30 7 6 -0.06 0.01 0.00 -0.08 0.03 0.02 0.00 0.00 0.28 8 6 -0.06 0.03 0.00 -0.07 0.05 0.00 0.01 0.00 -0.07 9 1 -0.07 0.02 0.00 -0.11 0.03 0.00 0.01 0.00 -0.23 10 6 0.15 -0.12 0.00 0.07 -0.07 0.01 -0.01 0.02 -0.03 11 1 0.32 0.02 0.00 0.20 0.04 -0.01 -0.03 0.00 -0.27 12 1 0.16 -0.24 0.00 0.08 -0.15 0.01 0.03 0.28 -0.10 13 1 0.17 -0.25 0.00 0.09 -0.18 0.01 -0.06 -0.22 -0.10 14 1 -0.09 -0.02 0.00 -0.12 -0.01 0.00 0.00 0.00 -0.23 15 6 0.19 0.17 0.00 0.13 0.15 0.01 0.01 0.01 -0.04 16 1 0.22 0.36 0.01 0.15 0.33 0.01 -0.08 0.25 -0.13 17 1 0.42 -0.01 0.00 0.33 -0.01 0.00 0.02 0.00 -0.21 18 1 0.21 0.35 0.00 0.15 0.29 0.01 0.10 -0.22 -0.12 19 8 -0.13 -0.07 0.00 -0.18 -0.06 0.00 0.01 -0.03 -0.22 20 1 -0.08 -0.09 0.00 -0.12 -0.09 0.00 0.03 -0.03 -0.23 13 14 15 A A A Frequencies -- 333.0810 362.4643 505.7384 Red. masses -- 3.6834 1.0974 3.7794 Frc consts -- 0.2408 0.0849 0.5695 IR Inten -- 3.5534 123.2905 6.8469 Dip. str. -- 42.5601 1356.9743 54.0101 Rot. str. -- 1.7952 -1.5445 1.0418 E-M angle -- 68.9936 90.0975 87.8847 Atom AN X Y Z X Y Z X Y Z 1 80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.23 0.00 4 6 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.05 0.16 -0.01 5 6 -0.04 0.03 -0.02 0.00 0.00 0.00 -0.01 -0.14 0.02 6 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 0.00 7 6 0.07 0.03 -0.01 0.00 0.00 0.00 0.01 -0.14 -0.01 8 6 0.06 0.00 0.01 0.00 0.00 0.03 0.05 0.16 0.01 9 1 0.08 0.01 0.02 0.00 0.00 0.07 0.21 0.25 0.02 10 6 -0.17 0.18 0.00 0.00 0.00 0.00 -0.15 -0.11 0.00 11 1 -0.37 0.01 0.01 0.01 0.00 -0.07 -0.32 -0.25 0.00 12 1 -0.18 0.31 -0.01 -0.03 0.00 0.02 -0.19 0.02 0.01 13 1 -0.18 0.34 0.01 0.04 -0.01 0.02 -0.17 0.05 0.00 14 1 -0.04 0.02 0.01 0.00 0.00 -0.07 -0.22 0.25 -0.03 15 6 0.07 0.11 0.00 0.00 0.00 0.00 0.16 -0.11 0.00 16 1 0.09 0.18 0.01 -0.02 -0.01 -0.01 0.17 0.04 0.00 17 1 0.17 0.03 0.02 0.00 0.00 0.03 0.33 -0.25 0.00 18 1 0.08 0.21 0.00 0.02 0.00 -0.01 0.19 0.01 -0.01 19 8 0.03 -0.33 0.02 0.00 0.01 0.07 0.01 0.08 0.00 20 1 0.25 -0.42 -0.07 0.01 0.01 -0.99 -0.19 0.16 0.00 16 17 18 A A A Frequencies -- 514.5314 522.1155 580.8995 Red. masses -- 3.0938 5.1835 4.3229 Frc consts -- 0.4826 0.8325 0.8595 IR Inten -- 0.6422 1.6005 7.0234 Dip. str. -- 4.9791 12.2292 48.2337 Rot. str. -- -0.8158 -0.1577 -0.1505 E-M angle -- 93.7031 97.7030 91.7710 Atom AN X Y Z X Y Z X Y Z 1 80 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.12 0.00 0.00 0.00 0.03 0.00 4 6 0.00 0.01 0.11 0.04 -0.10 0.00 0.22 0.13 0.00 5 6 0.00 -0.01 -0.28 0.04 -0.18 0.00 0.20 0.04 0.00 6 6 0.00 -0.01 -0.01 -0.15 0.00 0.00 -0.01 0.10 0.00 7 6 0.00 -0.01 0.29 0.05 0.18 0.00 -0.20 0.05 0.00 8 6 0.00 0.01 -0.11 0.05 0.09 0.00 -0.23 0.14 0.00 9 1 0.01 0.01 -0.41 -0.07 0.02 0.00 -0.27 0.12 0.00 10 6 -0.01 0.00 0.00 0.13 0.28 0.00 -0.06 -0.10 0.00 11 1 -0.01 -0.01 -0.17 0.10 0.26 0.00 0.16 0.08 0.00 12 1 0.13 0.26 -0.13 0.13 0.32 0.00 -0.03 -0.28 -0.01 13 1 -0.14 -0.26 -0.13 0.13 0.32 0.00 -0.02 -0.28 0.01 14 1 -0.01 0.01 0.42 -0.08 -0.04 0.00 0.25 0.12 -0.01 15 6 0.01 -0.01 0.00 0.13 -0.27 0.00 0.07 -0.12 0.00 16 1 0.14 -0.25 0.13 0.12 -0.29 0.00 0.04 -0.29 -0.01 17 1 0.01 -0.01 0.16 0.10 -0.25 0.00 -0.15 0.05 0.00 18 1 -0.13 0.25 0.12 0.12 -0.29 0.01 0.04 -0.28 0.01 19 8 0.00 0.00 0.01 -0.21 0.00 0.00 -0.01 -0.16 0.00 20 1 -0.01 0.01 -0.12 -0.20 0.00 0.00 0.29 -0.29 0.00 19 20 21 A A A Frequencies -- 588.3569 734.4016 775.3503 Red. masses -- 3.9307 5.2565 4.2966 Frc consts -- 0.8017 1.6704 1.5219 IR Inten -- 7.1633 7.6325 9.8130 Dip. str. -- 48.5713 41.4613 50.4908 Rot. str. -- -0.1601 -0.0526 0.1680 E-M angle -- 90.4508 90.2769 89.8182 Atom AN X Y Z X Y Z X Y Z 1 80 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.36 0.24 0.00 0.00 0.00 0.00 -0.14 4 6 0.00 0.00 -0.18 0.23 0.03 0.00 0.00 0.00 0.12 5 6 0.00 0.00 -0.04 0.10 0.07 0.00 0.00 0.00 -0.22 6 6 0.00 0.00 0.25 -0.09 0.00 0.00 -0.01 0.00 0.39 7 6 0.00 0.00 -0.02 0.10 -0.07 0.00 0.00 0.00 -0.21 8 6 0.00 0.00 -0.19 0.22 -0.02 0.00 0.00 0.00 0.12 9 1 0.01 0.00 -0.58 0.26 -0.01 0.00 0.00 0.00 0.35 10 6 0.00 0.00 0.01 -0.08 -0.16 0.00 0.00 0.00 -0.05 11 1 0.00 0.00 0.09 -0.29 -0.33 0.00 0.00 0.00 0.13 12 1 -0.04 -0.09 0.05 -0.12 0.00 0.01 -0.15 -0.26 0.09 13 1 0.04 0.09 0.05 -0.12 0.00 -0.01 0.15 0.26 0.10 14 1 0.00 0.00 -0.56 0.27 0.01 0.00 0.00 0.00 0.34 15 6 0.00 0.00 0.01 -0.08 0.15 0.00 0.00 0.00 -0.05 16 1 0.04 -0.10 0.05 -0.11 -0.01 -0.01 0.16 -0.27 0.10 17 1 0.00 0.00 0.10 -0.30 0.32 -0.01 0.00 0.00 0.13 18 1 -0.05 0.10 0.05 -0.12 -0.01 0.01 -0.17 0.27 0.10 19 8 0.00 0.00 -0.07 -0.31 0.00 -0.01 0.00 0.00 -0.05 20 1 0.00 0.00 -0.09 -0.25 -0.03 0.00 0.00 0.00 -0.07 22 23 24 A A A Frequencies -- 889.5837 903.3831 933.4563 Red. masses -- 6.8153 1.3358 1.3204 Frc consts -- 3.1777 0.6423 0.6779 IR Inten -- 0.0870 25.8758 0.0672 Dip. str. -- 0.3903 114.2691 0.2874 Rot. str. -- 0.0050 -0.2871 -0.0149 E-M angle -- 89.5932 90.2489 99.1164 Atom AN X Y Z X Y Z X Y Z 1 80 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.43 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 4 6 -0.04 -0.34 0.00 0.00 0.00 0.10 0.00 0.00 0.12 5 6 -0.07 -0.09 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 -0.04 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 7 6 -0.07 0.10 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 8 6 -0.03 0.34 0.00 0.00 0.00 0.12 0.00 0.00 -0.11 9 1 -0.25 0.21 0.03 0.01 0.00 -0.72 -0.01 0.00 0.62 10 6 -0.11 -0.09 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 11 1 0.04 0.03 0.00 0.00 0.00 0.07 0.00 0.00 -0.07 12 1 -0.08 -0.24 -0.01 -0.07 -0.10 0.04 0.07 0.10 -0.04 13 1 -0.08 -0.24 0.00 0.06 0.09 0.04 -0.07 -0.10 -0.04 14 1 -0.27 -0.22 0.03 0.00 0.00 -0.63 0.01 0.00 -0.71 15 6 -0.11 0.08 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 16 1 -0.08 0.22 0.01 0.06 -0.08 0.03 0.08 -0.11 0.05 17 1 0.02 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.08 18 1 -0.08 0.21 -0.01 -0.06 0.08 0.03 -0.08 0.12 0.04 19 8 0.19 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.15 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 952.1226 1016.1198 1048.3960 Red. masses -- 2.8722 1.5087 1.6459 Frc consts -- 1.5341 0.9178 1.0659 IR Inten -- 13.0439 9.8483 23.9310 Dip. str. -- 54.6540 38.6653 91.0631 Rot. str. -- 0.0457 -0.1205 0.7082 E-M angle -- 89.9530 94.7577 89.6514 Atom AN X Y Z X Y Z X Y Z 1 80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.04 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 4 6 -0.16 -0.05 0.00 -0.07 -0.08 0.00 0.02 -0.02 0.00 5 6 -0.04 0.11 0.00 0.02 0.04 0.00 -0.04 0.04 0.00 6 6 0.00 0.17 0.00 0.00 0.00 0.00 0.01 0.14 0.00 7 6 0.04 0.12 0.00 0.02 -0.02 0.00 0.04 0.05 0.00 8 6 0.17 -0.07 0.00 -0.05 0.08 0.00 -0.03 0.00 0.00 9 1 0.22 -0.04 0.01 -0.04 0.09 0.00 -0.10 -0.04 0.00 10 6 -0.13 -0.09 0.00 0.08 -0.05 0.00 0.06 -0.10 0.00 11 1 0.15 0.13 0.00 -0.31 -0.36 0.00 -0.37 -0.45 -0.01 12 1 -0.05 -0.39 -0.02 -0.03 0.29 0.04 -0.06 0.23 0.04 13 1 -0.06 -0.40 0.02 -0.03 0.29 -0.04 -0.06 0.23 -0.04 14 1 -0.21 -0.03 -0.01 -0.06 -0.09 0.00 0.09 -0.06 0.00 15 6 0.12 -0.10 0.00 0.10 0.05 0.00 -0.06 -0.10 0.00 16 1 0.07 -0.35 -0.02 -0.02 -0.36 -0.05 0.05 0.22 0.05 17 1 -0.10 0.07 0.00 -0.35 0.39 0.00 0.33 -0.40 0.00 18 1 0.06 -0.34 0.02 -0.03 -0.35 0.05 0.06 0.21 -0.05 19 8 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 20 1 0.31 -0.13 0.00 -0.03 0.01 0.00 0.28 -0.12 0.00 28 29 30 A A A Frequencies -- 1065.5094 1069.1209 1158.8815 Red. masses -- 1.5511 1.5311 1.8870 Frc consts -- 1.0375 1.0311 1.4932 IR Inten -- 3.1007 1.2358 74.8371 Dip. str. -- 11.6095 4.6113 257.6235 Rot. str. -- -1.0406 0.4702 0.0774 E-M angle -- 91.6193 88.9954 89.8611 Atom AN X Y Z X Y Z X Y Z 1 80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 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 0.16 -0.01 0.00 4 6 0.00 0.00 0.01 0.00 0.00 -0.05 -0.02 0.14 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 0.14 -0.04 -0.02 0.00 6 6 0.00 0.00 0.04 0.00 0.00 -0.02 -0.06 0.00 0.00 7 6 0.00 0.00 -0.14 0.00 0.00 -0.03 -0.04 0.05 0.00 8 6 0.00 0.00 0.05 0.00 0.00 0.01 -0.01 -0.13 0.00 9 1 0.00 0.00 -0.21 0.00 0.00 -0.07 -0.51 -0.42 -0.01 10 6 0.00 0.00 0.15 0.00 0.00 0.04 0.04 -0.02 0.00 11 1 0.01 0.00 -0.32 0.00 0.00 -0.08 -0.12 -0.15 0.00 12 1 0.36 0.47 -0.17 0.09 0.12 -0.04 -0.02 0.08 0.03 13 1 -0.36 -0.47 -0.18 -0.09 -0.12 -0.04 -0.02 0.08 -0.03 14 1 0.00 0.00 -0.03 0.00 0.00 0.23 -0.49 0.41 -0.01 15 6 0.00 0.00 0.04 0.00 0.00 -0.15 0.04 0.01 0.00 16 1 -0.09 0.11 -0.04 0.36 -0.45 0.18 -0.01 -0.08 -0.03 17 1 0.00 0.00 -0.08 0.00 -0.01 0.32 -0.09 0.11 0.00 18 1 0.09 -0.11 -0.04 -0.37 0.46 0.16 -0.01 -0.08 0.02 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.06 -0.01 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 0.04 0.00 31 32 33 A A A Frequencies -- 1231.2098 1264.5394 1303.6999 Red. masses -- 1.7366 4.7780 1.9104 Frc consts -- 1.5510 4.5015 1.9131 IR Inten -- 232.5020 81.3214 6.0423 Dip. str. -- 753.3590 256.5547 18.4899 Rot. str. -- -1.0583 1.0758 0.0315 E-M angle -- 90.0811 89.4989 89.7441 Atom AN X Y Z X Y Z X Y Z 1 80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.07 0.00 0.20 -0.03 0.00 -0.01 0.16 0.00 4 6 -0.01 0.04 0.00 -0.12 -0.01 0.00 0.07 -0.03 0.00 5 6 -0.02 0.11 0.00 -0.06 0.31 0.00 -0.13 -0.05 0.00 6 6 -0.07 -0.05 0.00 0.30 -0.03 0.00 0.00 0.02 0.00 7 6 0.00 0.13 0.00 -0.04 -0.22 0.00 0.15 -0.02 0.00 8 6 0.06 0.04 0.00 -0.09 0.05 0.00 -0.07 -0.03 0.00 9 1 -0.08 -0.03 0.00 -0.36 -0.11 0.00 -0.59 -0.32 -0.01 10 6 -0.01 -0.05 0.00 0.00 0.06 0.00 -0.05 0.01 0.00 11 1 -0.05 -0.09 0.00 0.21 0.23 0.00 0.05 0.08 0.00 12 1 -0.07 -0.03 0.04 0.09 0.11 -0.05 0.05 -0.13 -0.05 13 1 -0.07 -0.03 -0.04 0.09 0.11 0.06 0.04 -0.13 0.05 14 1 0.38 -0.16 0.00 -0.09 -0.01 0.00 0.53 -0.28 0.01 15 6 0.01 -0.04 0.00 0.02 -0.09 0.00 0.04 0.02 0.00 16 1 0.03 -0.03 0.02 0.12 -0.15 0.07 -0.06 -0.12 -0.06 17 1 0.10 -0.12 0.00 0.27 -0.29 0.00 -0.05 0.08 0.00 18 1 0.04 -0.03 -0.02 0.13 -0.15 -0.07 -0.06 -0.12 0.06 19 8 0.08 -0.06 0.00 -0.14 -0.02 0.00 0.00 0.01 0.00 20 1 -0.78 0.31 -0.01 -0.35 0.07 -0.01 -0.03 0.02 0.00 34 35 36 A A A Frequencies -- 1319.6000 1354.5658 1419.3123 Red. masses -- 3.0486 1.7959 1.2484 Frc consts -- 3.1278 1.9415 1.4816 IR Inten -- 100.0655 23.9242 1.6400 Dip. str. -- 302.5167 70.4603 4.6097 Rot. str. -- -0.0191 -0.3973 0.0304 E-M angle -- 90.1165 90.1265 88.7881 Atom AN X Y Z X Y Z X Y Z 1 80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.12 -0.08 0.00 -0.03 0.10 0.00 0.00 0.02 0.00 4 6 -0.07 0.00 0.00 0.08 -0.10 0.00 0.02 -0.01 0.00 5 6 0.16 -0.08 0.00 0.03 -0.03 0.00 0.00 -0.01 0.00 6 6 0.19 -0.09 0.00 0.05 0.13 0.00 0.00 0.01 0.00 7 6 0.13 0.17 0.00 0.07 0.01 0.00 0.01 -0.01 0.00 8 6 0.02 0.11 0.00 -0.09 -0.06 0.00 -0.02 -0.01 0.00 9 1 -0.69 -0.27 -0.01 0.21 0.10 0.00 0.06 0.04 0.00 10 6 -0.05 -0.04 0.00 -0.02 -0.04 0.00 0.05 0.08 0.00 11 1 -0.10 -0.10 0.00 0.12 0.09 0.00 -0.28 -0.20 -0.01 12 1 -0.03 -0.19 0.00 0.00 0.05 -0.02 -0.16 -0.35 0.18 13 1 -0.03 -0.19 0.00 0.00 0.05 0.02 -0.15 -0.35 -0.19 14 1 -0.34 0.14 0.00 -0.53 0.22 0.00 -0.08 0.05 0.00 15 6 -0.05 0.04 0.00 -0.01 -0.01 0.00 -0.06 0.08 0.00 16 1 0.01 0.14 0.03 0.00 0.09 0.00 0.16 -0.34 0.19 17 1 -0.03 0.03 0.00 -0.06 0.03 0.00 0.30 -0.21 0.01 18 1 0.01 0.14 -0.03 0.00 0.09 0.00 0.17 -0.34 -0.18 19 8 -0.10 0.01 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 20 1 -0.02 -0.03 0.00 -0.66 0.24 -0.01 -0.06 0.02 0.00 37 38 39 A A A Frequencies -- 1422.4059 1439.7055 1475.4077 Red. masses -- 1.3088 3.1366 1.3851 Frc consts -- 1.5602 3.8306 1.7764 IR Inten -- 0.0230 2.5983 30.5045 Dip. str. -- 0.0645 7.1997 82.4820 Rot. str. -- 0.1301 -0.0058 0.7839 E-M angle -- 69.8220 90.0087 88.4887 Atom AN X Y Z X Y Z X Y Z 1 80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 -0.01 0.24 0.00 -0.02 -0.02 0.00 4 6 0.00 0.01 0.00 -0.12 -0.09 0.00 0.01 -0.01 0.00 5 6 0.01 -0.04 0.00 0.21 -0.01 0.00 0.02 0.07 0.00 6 6 -0.01 0.00 0.00 -0.01 0.02 0.00 -0.11 0.00 0.00 7 6 0.00 0.04 0.00 -0.19 -0.04 0.00 0.07 -0.07 0.00 8 6 0.01 0.00 0.00 0.12 -0.08 0.00 -0.01 0.03 0.00 9 1 -0.02 -0.02 0.00 -0.32 -0.36 0.00 -0.12 -0.03 0.00 10 6 -0.06 -0.09 0.00 0.06 0.01 0.00 -0.04 0.04 0.00 11 1 0.29 0.20 0.01 0.06 0.03 0.00 -0.16 -0.08 -0.02 12 1 0.16 0.35 -0.18 -0.16 0.11 0.14 0.31 -0.11 -0.22 13 1 0.15 0.35 0.19 -0.15 0.11 -0.14 0.30 -0.10 0.23 14 1 0.01 0.00 0.00 0.25 -0.32 0.00 -0.13 0.07 0.00 15 6 -0.06 0.09 0.00 -0.07 -0.01 0.00 -0.03 -0.05 0.01 16 1 0.16 -0.34 0.19 0.23 0.17 0.21 0.36 0.06 0.29 17 1 0.30 -0.20 0.01 -0.14 0.07 -0.01 -0.26 0.15 -0.09 18 1 0.16 -0.34 -0.18 0.24 0.17 -0.19 0.41 0.17 -0.28 19 8 0.01 0.00 0.00 0.01 -0.02 0.00 0.03 0.01 0.00 20 1 0.06 -0.02 0.00 -0.11 0.03 0.00 0.03 0.00 0.00 40 41 42 A A A Frequencies -- 1477.0776 1492.8443 1502.9063 Red. masses -- 1.0454 1.0400 1.1905 Frc consts -- 1.3438 1.3656 1.5843 IR Inten -- 11.3826 9.7449 32.6023 Dip. str. -- 30.7430 26.0418 86.5413 Rot. str. -- -2.1417 1.0672 0.6826 E-M angle -- 92.3203 88.6899 89.2634 Atom AN X Y Z X Y Z X Y Z 1 80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.00 5 6 0.00 0.01 -0.02 0.00 0.00 0.00 -0.08 -0.02 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 7 6 0.01 -0.01 0.00 0.00 0.00 -0.02 0.04 0.02 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.07 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.04 0.00 11 1 -0.02 -0.01 0.02 -0.01 0.00 0.70 0.27 0.19 -0.02 12 1 0.02 0.00 -0.02 -0.19 0.46 0.05 -0.37 0.08 0.25 13 1 0.03 -0.02 0.02 0.18 -0.47 0.05 -0.37 0.11 -0.26 14 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.07 0.01 0.00 15 6 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 16 1 0.19 0.47 0.08 0.01 -0.01 0.01 0.31 0.06 0.23 17 1 -0.04 0.01 0.71 -0.01 0.01 -0.02 -0.28 0.21 0.00 18 1 -0.13 -0.45 0.02 0.02 0.02 -0.01 0.32 0.06 -0.22 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.07 -0.02 0.00 43 44 45 A A A Frequencies -- 1532.3030 1649.8163 1670.0417 Red. masses -- 1.9728 6.1167 6.7366 Frc consts -- 2.7292 9.8093 11.0699 IR Inten -- 151.2198 21.4082 0.5258 Dip. str. -- 393.7053 51.7669 1.2559 Rot. str. -- -0.3522 0.0229 -0.1473 E-M angle -- 90.3640 89.4523 90.8097 Atom AN X Y Z X Y Z X Y Z 1 80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.02 0.00 -0.17 0.04 0.00 -0.03 -0.24 0.00 4 6 -0.06 0.06 0.00 0.33 -0.13 0.00 -0.09 0.16 0.00 5 6 -0.05 -0.11 0.00 -0.31 0.03 0.00 -0.06 -0.29 0.00 6 6 0.15 0.00 0.00 0.17 -0.07 0.00 0.06 0.44 0.00 7 6 -0.08 0.13 0.00 -0.30 0.06 0.00 -0.06 -0.26 0.00 8 6 -0.07 -0.08 0.00 0.27 0.07 0.00 0.19 0.19 0.00 9 1 0.37 0.16 0.00 -0.28 -0.24 0.00 -0.35 -0.12 0.00 10 6 -0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.04 0.00 11 1 -0.31 -0.26 0.00 -0.16 -0.14 0.00 0.01 0.03 0.00 12 1 0.30 -0.08 -0.20 0.12 0.04 -0.07 0.04 -0.03 -0.01 13 1 0.30 -0.08 0.21 0.12 0.04 0.07 0.04 -0.03 0.01 14 1 0.33 -0.16 0.00 -0.40 0.27 0.00 0.27 -0.04 0.00 15 6 0.00 0.01 0.00 0.03 -0.02 0.00 0.00 0.04 0.00 16 1 0.16 0.03 0.12 0.12 -0.04 0.07 0.03 -0.03 0.02 17 1 -0.20 0.17 0.00 -0.15 0.12 0.00 -0.09 0.10 0.00 18 1 0.17 0.04 -0.11 0.12 -0.04 -0.07 0.03 -0.02 -0.02 19 8 -0.03 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.06 0.00 20 1 -0.13 0.03 0.00 0.06 -0.02 0.00 -0.46 0.16 -0.01 46 47 48 A A A Frequencies -- 3035.7096 3053.1589 3091.0537 Red. masses -- 1.0401 1.0366 1.1011 Frc consts -- 5.6473 5.6934 6.1986 IR Inten -- 42.1738 43.0939 19.7108 Dip. str. -- 55.4230 56.3085 25.4393 Rot. str. -- 0.1758 -0.4451 -0.2601 E-M angle -- 89.2979 90.3640 90.1098 Atom AN X Y Z X Y Z X Y Z 1 80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.09 11 1 -0.23 0.26 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 12 1 0.37 0.05 0.56 -0.01 0.00 -0.01 -0.40 -0.06 -0.56 13 1 0.38 0.05 -0.53 -0.01 0.00 0.01 0.43 0.06 -0.56 14 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.01 -0.36 0.03 0.49 0.00 0.00 0.00 17 1 0.01 0.01 0.00 0.31 0.37 0.01 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 -0.35 0.03 -0.52 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3114.3495 3142.8480 3144.2768 Red. masses -- 1.1006 1.1026 1.0982 Frc consts -- 6.2895 6.4170 6.3968 IR Inten -- 19.3840 21.3419 14.5816 Dip. str. -- 24.8304 27.0904 18.5009 Rot. str. -- 0.3743 -0.0722 0.0774 E-M angle -- 89.8359 90.0281 89.9527 Atom AN X Y Z X Y Z X Y Z 1 80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.06 0.00 11 1 0.00 0.00 0.00 -0.03 0.04 0.00 -0.60 0.72 -0.01 12 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.12 -0.03 -0.20 13 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.13 -0.03 0.20 14 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.09 -0.08 -0.05 0.00 0.00 0.00 0.00 16 1 0.44 -0.04 -0.55 0.20 -0.03 -0.29 -0.01 0.00 0.02 17 1 -0.02 -0.02 0.02 0.54 0.68 0.01 -0.03 -0.04 0.00 18 1 -0.41 0.04 -0.57 0.17 -0.03 0.27 -0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3183.9666 3184.3403 3905.2961 Red. masses -- 1.0909 1.0909 1.0658 Frc consts -- 6.5160 6.5173 9.5768 IR Inten -- 24.6387 4.9263 130.9753 Dip. str. -- 30.8714 6.1717 133.7959 Rot. str. -- -0.4299 0.3933 0.9140 E-M angle -- 90.2507 88.8404 89.9183 Atom AN X Y Z X Y Z X Y Z 1 80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.07 0.00 0.01 0.03 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.03 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 9 1 -0.16 0.29 0.00 -0.46 0.82 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.45 0.82 0.00 -0.16 -0.29 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 -0.92 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 80 and mass 201.97060 Atom 2 has atomic number 17 and mass 34.96885 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 358.00479 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1015.896777308.800378301.65131 X 1.00000 0.00222 0.00007 Y -0.00222 1.00000 0.00003 Z -0.00007 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08526 0.01185 0.01043 Rotational constants (GHZ): 1.77650 0.24693 0.21740 Zero-point vibrational energy 397837.4 (Joules/Mol) 95.08542 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.61 85.45 147.52 194.40 203.65 (Kelvin) 205.82 262.03 272.50 335.08 418.74 434.70 475.82 479.23 521.50 727.64 740.29 751.21 835.78 846.51 1056.64 1115.55 1279.91 1299.77 1343.03 1369.89 1461.97 1508.41 1533.03 1538.22 1667.37 1771.43 1819.39 1875.73 1898.61 1948.92 2042.07 2046.52 2071.41 2122.78 2125.18 2147.87 2162.34 2204.64 2373.71 2402.81 4367.70 4392.81 4447.33 4480.85 4521.85 4523.91 4581.01 4581.55 5618.84 Zero-point correction= 0.151528 (Hartree/Particle) Thermal correction to Energy= 0.164000 Thermal correction to Enthalpy= 0.164944 Thermal correction to Gibbs Free Energy= 0.110331 Sum of electronic and zero-point Energies= -999.202595 Sum of electronic and thermal Energies= -999.190123 Sum of electronic and thermal Enthalpies= -999.189179 Sum of electronic and thermal Free Energies= -999.243791 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.912 43.442 114.942 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.520 Rotational 0.889 2.981 32.489 Vibrational 101.134 37.480 38.934 Vibration 1 0.594 1.981 5.292 Vibration 2 0.597 1.974 4.477 Vibration 3 0.605 1.947 3.406 Vibration 4 0.613 1.918 2.872 Vibration 5 0.615 1.912 2.783 Vibration 6 0.616 1.910 2.763 Vibration 7 0.630 1.864 2.307 Vibration 8 0.633 1.854 2.234 Vibration 9 0.654 1.791 1.857 Vibration 10 0.687 1.690 1.468 Vibration 11 0.694 1.670 1.405 Vibration 12 0.713 1.614 1.257 Vibration 13 0.715 1.609 1.245 Vibration 14 0.736 1.550 1.112 Vibration 15 0.861 1.237 0.644 Vibration 16 0.870 1.218 0.623 Vibration 17 0.877 1.201 0.605 Vibration 18 0.938 1.073 0.484 Vibration 19 0.946 1.057 0.470 Q Log10(Q) Ln(Q) Total Bot 0.178297D-50 -50.748856 -116.853559 Total V=0 0.889527D+19 18.949159 43.632051 Vib (Bot) 0.238275D-65 -65.622921 -151.102360 Vib (Bot) 1 0.525867D+01 0.720876 1.659878 Vib (Bot) 2 0.347725D+01 0.541236 1.246243 Vib (Bot) 3 0.200065D+01 0.301171 0.693472 Vib (Bot) 4 0.150688D+01 0.178079 0.410043 Vib (Bot) 5 0.143594D+01 0.157136 0.361820 Vib (Bot) 6 0.142023D+01 0.152360 0.350821 Vib (Bot) 7 0.110206D+01 0.042204 0.097178 Vib (Bot) 8 0.105694D+01 0.024050 0.055376 Vib (Bot) 9 0.844622D+00 -0.073338 -0.168866 Vib (Bot) 10 0.656690D+00 -0.182640 -0.420544 Vib (Bot) 11 0.628693D+00 -0.201562 -0.464113 Vib (Bot) 12 0.564739D+00 -0.248153 -0.571392 Vib (Bot) 13 0.559897D+00 -0.251892 -0.580002 Vib (Bot) 14 0.504848D+00 -0.296840 -0.683499 Vib (Bot) 15 0.323318D+00 -0.490370 -1.129120 Vib (Bot) 16 0.315281D+00 -0.501303 -1.154292 Vib (Bot) 17 0.308553D+00 -0.510670 -1.175860 Vib (Bot) 18 0.262085D+00 -0.581558 -1.339088 Vib (Bot) 19 0.256825D+00 -0.590362 -1.359359 Vib (V=0) 0.118876D+05 4.075094 9.383251 Vib (V=0) 1 0.578238D+01 0.762107 1.754816 Vib (V=0) 2 0.401302D+01 0.603471 1.389543 Vib (V=0) 3 0.256218D+01 0.408610 0.940860 Vib (V=0) 4 0.208767D+01 0.319662 0.736048 Vib (V=0) 5 0.202050D+01 0.305459 0.703346 Vib (V=0) 6 0.200568D+01 0.302261 0.695981 Vib (V=0) 7 0.171018D+01 0.233041 0.536597 Vib (V=0) 8 0.166924D+01 0.222518 0.512367 Vib (V=0) 9 0.148152D+01 0.170708 0.393070 Vib (V=0) 10 0.132537D+01 0.122338 0.281694 Vib (V=0) 11 0.130328D+01 0.115037 0.264882 Vib (V=0) 12 0.125427D+01 0.098393 0.226557 Vib (V=0) 13 0.125066D+01 0.097138 0.223668 Vib (V=0) 14 0.121054D+01 0.082980 0.191069 Vib (V=0) 15 0.109543D+01 0.039584 0.091145 Vib (V=0) 16 0.109110D+01 0.037865 0.087188 Vib (V=0) 17 0.108754D+01 0.036446 0.083920 Vib (V=0) 18 0.106452D+01 0.027156 0.062529 Vib (V=0) 19 0.106210D+01 0.026166 0.060250 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.266249D+09 8.425288 19.399944 Rotational 0.281045D+07 6.448776 14.848857 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 80 -0.000036532 0.000006739 0.000039927 2 17 -0.000045185 0.000011317 0.000063866 3 6 -0.000004417 0.000003130 0.000021423 4 6 -0.000005659 -0.000001946 0.000012959 5 6 0.000006025 -0.000004297 0.000003841 6 6 0.000015263 0.000002252 -0.000018417 7 6 -0.000005351 0.000003354 -0.000009558 8 6 -0.000014144 -0.000004557 0.000013742 9 1 -0.000014140 0.000014545 0.000015409 10 6 -0.000001346 -0.000010211 -0.000014798 11 1 -0.000006832 0.000011163 -0.000010295 12 1 -0.000008197 0.000009159 -0.000032434 13 1 0.000010748 0.000003628 -0.000023331 14 1 -0.000002209 -0.000000872 0.000023127 15 6 0.000015652 -0.000004295 0.000002790 16 1 0.000030633 -0.000014121 -0.000008812 17 1 0.000015317 -0.000006106 0.000001962 18 1 0.000019745 -0.000004323 -0.000021163 19 8 0.000013563 -0.000006289 -0.000026033 20 1 0.000017067 -0.000008271 -0.000034206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063866 RMS 0.000018175 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012274 RMS 0.000003613 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 --- 0.00077 0.00176 0.00284 0.00627 0.01569 Eigenvalues --- 0.01665 0.01915 0.01954 0.02086 0.02274 Eigenvalues --- 0.02619 0.02845 0.03317 0.05638 0.05688 Eigenvalues --- 0.05729 0.05939 0.06650 0.08207 0.11989 Eigenvalues --- 0.12112 0.12388 0.12779 0.14258 0.14495 Eigenvalues --- 0.14570 0.14644 0.14977 0.15120 0.16798 Eigenvalues --- 0.18890 0.19377 0.19672 0.19985 0.21383 Eigenvalues --- 0.23430 0.31602 0.32101 0.33025 0.33235 Eigenvalues --- 0.33754 0.34003 0.34456 0.34901 0.34943 Eigenvalues --- 0.35870 0.35898 0.39369 0.42816 0.45278 Eigenvalues --- 0.48011 0.48341 0.51961 0.55123 Angle between quadratic step and forces= 79.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00114308 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50870 0.00000 0.00000 0.00092 0.00092 4.50962 R2 3.89724 -0.00001 0.00000 -0.00010 -0.00010 3.89714 R3 2.63359 0.00000 0.00000 0.00002 0.00002 2.63361 R4 2.63021 0.00000 0.00000 -0.00002 -0.00002 2.63019 R5 2.62568 0.00000 0.00000 -0.00004 -0.00004 2.62564 R6 2.04756 0.00000 0.00000 -0.00001 -0.00001 2.04755 R7 2.63557 -0.00001 0.00000 -0.00001 -0.00001 2.63556 R8 2.83680 0.00000 0.00000 -0.00002 -0.00002 2.83679 R9 2.63526 0.00000 0.00000 0.00001 0.00001 2.63527 R10 2.57493 0.00000 0.00000 0.00000 0.00000 2.57492 R11 2.62884 0.00001 0.00000 0.00005 0.00005 2.62889 R12 2.84135 0.00000 0.00000 -0.00001 -0.00001 2.84134 R13 2.04745 0.00001 0.00000 0.00002 0.00002 2.04748 R14 2.05609 0.00001 0.00000 0.00001 0.00001 2.05610 R15 2.06644 0.00000 0.00000 0.00001 0.00001 2.06644 R16 2.06627 0.00001 0.00000 0.00003 0.00003 2.06629 R17 2.06195 0.00000 0.00000 0.00002 0.00002 2.06197 R18 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R19 2.06223 0.00000 0.00000 -0.00003 -0.00003 2.06221 R20 1.81022 -0.00001 0.00000 -0.00001 -0.00001 1.81021 A1 2.11838 -0.00001 0.00000 -0.00050 -0.00050 2.11789 A2 2.10449 0.00001 0.00000 0.00050 0.00050 2.10499 A3 2.06009 0.00000 0.00000 0.00002 0.00002 2.06011 A4 2.12896 0.00000 0.00000 0.00002 0.00002 2.12898 A5 2.09966 0.00000 0.00000 -0.00002 -0.00002 2.09964 A6 2.05456 0.00000 0.00000 0.00000 0.00000 2.05456 A7 2.06294 0.00000 0.00000 -0.00002 -0.00002 2.06293 A8 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A9 2.09560 -0.00001 0.00000 0.00001 0.00001 2.09562 A10 2.12305 0.00000 0.00000 0.00000 0.00000 2.12305 A11 2.03591 -0.00001 0.00000 -0.00005 -0.00005 2.03586 A12 2.12423 0.00001 0.00000 0.00005 0.00005 2.12428 A13 2.06324 0.00000 0.00000 0.00003 0.00003 2.06328 A14 2.10382 0.00000 0.00000 -0.00005 -0.00005 2.10377 A15 2.11612 0.00000 0.00000 0.00002 0.00002 2.11614 A16 2.12809 0.00000 0.00000 -0.00006 -0.00006 2.12803 A17 2.10051 0.00000 0.00000 0.00005 0.00005 2.10056 A18 2.05458 0.00000 0.00000 0.00001 0.00001 2.05459 A19 1.93140 0.00000 0.00000 0.00005 0.00005 1.93145 A20 1.95090 0.00000 0.00000 0.00003 0.00003 1.95093 A21 1.95189 0.00000 0.00000 -0.00002 -0.00002 1.95186 A22 1.87316 0.00000 0.00000 0.00001 0.00001 1.87317 A23 1.87333 0.00000 0.00000 -0.00003 -0.00003 1.87330 A24 1.87939 0.00000 0.00000 -0.00004 -0.00004 1.87935 A25 1.94119 0.00000 0.00000 -0.00002 -0.00002 1.94117 A26 1.93265 0.00000 0.00000 0.00001 0.00001 1.93266 A27 1.94008 0.00000 0.00000 0.00006 0.00006 1.94014 A28 1.89201 0.00000 0.00000 -0.00005 -0.00005 1.89195 A29 1.86422 0.00000 0.00000 -0.00001 -0.00001 1.86421 A30 1.89131 0.00000 0.00000 0.00002 0.00002 1.89133 A31 1.92633 0.00000 0.00000 0.00003 0.00003 1.92636 A32 3.15747 0.00000 0.00000 -0.00058 -0.00058 3.15689 A33 3.12443 0.00001 0.00000 0.00006 0.00006 3.12448 D1 3.11680 0.00000 0.00000 0.00146 0.00146 3.11827 D2 -0.02210 0.00000 0.00000 0.00129 0.00129 -0.02081 D3 -0.00199 0.00000 0.00000 0.00016 0.00016 -0.00183 D4 -3.14089 0.00000 0.00000 -0.00001 -0.00001 -3.14090 D5 -3.11705 0.00000 0.00000 -0.00145 -0.00145 -3.11850 D6 0.02183 0.00000 0.00000 -0.00121 -0.00121 0.02062 D7 0.00193 0.00000 0.00000 -0.00017 -0.00017 0.00176 D8 3.14082 0.00000 0.00000 0.00006 0.00006 3.14088 D9 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D10 -3.13748 0.00000 0.00000 -0.00026 -0.00026 -3.13774 D11 3.13888 0.00000 0.00000 0.00021 0.00021 3.13909 D12 0.00149 0.00000 0.00000 -0.00009 -0.00009 0.00139 D13 0.00235 0.00000 0.00000 -0.00025 -0.00025 0.00210 D14 -3.13809 0.00000 0.00000 -0.00022 -0.00022 -3.13831 D15 3.13981 0.00000 0.00000 0.00005 0.00005 3.13986 D16 -0.00063 0.00000 0.00000 0.00007 0.00007 -0.00056 D17 -2.11571 0.00000 0.00000 0.00102 0.00102 -2.11469 D18 -0.01075 0.00000 0.00000 0.00094 0.00094 -0.00981 D19 2.09260 0.00000 0.00000 0.00101 0.00101 2.09361 D20 1.03016 0.00000 0.00000 0.00071 0.00071 1.03087 D21 3.13512 0.00000 0.00000 0.00063 0.00063 3.13576 D22 -1.04472 0.00000 0.00000 0.00070 0.00070 -1.04401 D23 -0.00240 0.00000 0.00000 0.00024 0.00024 -0.00217 D24 -3.14008 0.00000 0.00000 0.00001 0.00001 -3.14007 D25 3.13798 0.00000 0.00000 0.00021 0.00021 3.13819 D26 0.00030 0.00000 0.00000 -0.00002 -0.00002 0.00028 D27 3.13906 0.00000 0.00000 0.00021 0.00021 3.13927 D28 -0.00138 0.00000 0.00000 0.00023 0.00023 -0.00115 D29 0.00021 0.00000 0.00000 -0.00002 -0.00002 0.00018 D30 -3.13875 0.00000 0.00000 -0.00025 -0.00025 -3.13900 D31 3.13785 0.00000 0.00000 0.00021 0.00021 3.13806 D32 -0.00110 0.00000 0.00000 -0.00002 -0.00002 -0.00112 D33 -3.13905 0.00000 0.00000 -0.00032 -0.00032 -3.13937 D34 1.05738 0.00000 0.00000 -0.00038 -0.00038 1.05700 D35 -1.05143 0.00000 0.00000 -0.00033 -0.00033 -1.05176 D36 0.00658 0.00000 0.00000 -0.00056 -0.00056 0.00602 D37 -2.08018 0.00000 0.00000 -0.00062 -0.00062 -2.08080 D38 2.09420 0.00000 0.00000 -0.00057 -0.00057 2.09363 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005176 0.001800 NO RMS Displacement 0.001143 0.001200 YES Predicted change in Energy=-1.252994D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-AX4\Freq\RwB97XD\Gen\C8H9Cl1Hg1O1\RZEPA\10-Dec-2016\0\\#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq\\DBEZHG\ \0,1\Hg,2.7637924419,5.0616646945,-0.1672728312\Cl,4.4030406379,4.0360 493685,1.2304044136\C,1.3357982815,5.9719352247,-1.3443189393\C,0.6119 698812,5.252794685,-2.2935991263\C,-0.3729762721,5.8469008736,-3.07301 42475\C,-0.6316268668,7.2045810298,-2.8860798641\C,0.0714764289,7.9610 14846,-1.9489878787\C,1.0489473136,7.3251768771,-1.1903792962\H,1.5883 861809,7.9198479591,-0.462869916\C,-0.2290845029,9.4229087738,-1.76656 88032\H,0.4119695194,9.8539507163,-1.0003638237\H,-1.264386078,9.58857 47624,-1.4559703314\H,-0.0636041525,9.990019372,-2.6866620765\H,0.8047 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.00002603,-0.00001707,0.00000827,0.00003421\\\@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 3 days 13 hours 15 minutes 57.4 seconds. File lengths (MBytes): RWF= 633 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 10 09:28:14 2016.