Gaussian 16 GINC-C203-43 UVIQOSKI cis-2-s optimization ES64L-G16RevC.01 9-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 27 27 65 65 277 (5D, 7F) def2SVP 75 75 C1[X(C6H14Cl2MoO4)] C1[X(C6H14Cl2MoO4)] UB3PW91 def2SVP FOpt #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) POP=None 302.90779999999995 0 1 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;;s23;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/229330/uviqoski.mVWVH6y9h6/Gau-2066870.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/229330/uviqoski.mVWVH6y9h6/" Mem=211Gb NProcShared=64 Chk=cis-2-s.chk #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(SuperFineGrid) 1/10=4,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4//1 5/5=2,32=2,38=5,53=158/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=158,74=-6,75=-7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5,53=158/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 99/9=1/99 cis-2-s optimization Add virtual bond connecting atoms O26 and H22 Dist= 3.97D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 19 21 22 23 23 23 23 2 3 7 19 11 15 21 4 5 6 8 9 10 12 13 14 16 17 18 20 22 26 24 25 26 27 1.5699 1.5382 1.523 1.4173 1.5254 1.5205 1.4533 1.1033 1.0992 1.0996 1.0997 1.0984 1.0991 1.0992 1.0995 1.1005 1.0979 1.0983 1.0983 0.9681 0.9691 2.0987 2.3096 1.6663 1.6787 2.3206 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 7 1 1 1 11 11 15 1 1 1 4 4 5 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 2 21 24 24 24 25 25 26 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 21 22 23 23 23 23 23 23 26 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 20 22 26 25 26 27 26 27 27 23 111.842 112.1743 107.8834 109.5918 108.9357 106.1946 114.9876 112.3175 103.6382 111.3324 107.089 106.6908 112.786 108.2525 112.9903 105.9854 108.4245 108.0691 109.0813 111.0901 111.8269 107.5674 108.1001 109.0375 111.3666 109.4071 111.9699 108.1256 107.942 107.8922 110.7171 109.8747 110.3729 109.3463 108.559 107.9103 107.5002 107.3218 102.0064 98.4937 112.7408 122.4282 101.5621 96.323 118.0462 87.9328 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 3 3 3 19 19 19 2 3 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 11 15 2 21 24 25 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 21 22 23 23 23 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 22 26 26 26 26 11 15 21 11 15 21 11 15 21 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 20 20 20 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 22 22 22 26 23 22 22 22 54.9507 -176.3563 -61.5806 -68.6544 60.0387 174.8144 174.7317 -56.5752 58.2005 57.4506 174.3914 -65.9585 -177.5013 -60.5605 59.0896 -61.7107 55.2301 174.8802 -177.9722 -59.5665 62.5114 57.1718 175.5775 -62.3446 -60.3476 58.0581 -179.864 -48.8073 72.7939 -169.2506 63.5157 -177.0114 -57.4495 -65.6657 53.8072 173.3691 178.0622 -62.4649 57.097 46.7363 167.6223 -73.4917 177.3174 -61.7966 57.0894 -66.1668 54.7192 173.6052 64.9878 -56.9736 -176.2814 168.1068 -2.9969 79.4948 -176.0741 -72.4023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 294 A 277 A 487 294 1267.5843227362 27 1.00e+00 60 F Berny optimization. local minimum Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00176 0.00258 0.00317 0.00352 0.00483 0.00805 0.00940 0.02563 0.03693 0.04129 0.04240 0.04270 0.04292 0.04328 0.04380 0.04422 0.04496 0.04862 0.05692 0.06965 0.07245 0.07418 0.08105 0.09609 0.10688 0.11552 0.11866 0.12025 0.12268 0.12523 0.12702 0.13323 0.13540 0.13838 0.14025 0.14188 0.14518 0.14563 0.15133 0.15847 0.16136 0.17581 0.18387 0.18959 0.20053 0.21053 0.23557 0.26709 0.28613 0.28917 0.29150 0.30045 0.31048 0.33490 0.33881 0.34363 0.34513 0.34635 0.34711 0.34748 0.34800 0.34868 0.34933 0.35016 0.35115 0.35228 0.36419 0.38849 0.48638 0.51908 0.51985 0.59343 0.62906 1.09896 -2.08019408e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.97034 2.90412 2.88483 2.67688 2.88139 2.87752 2.76181 2.08323 2.07746 2.07835 2.07837 2.07563 2.07683 2.07685 2.07745 2.07997 2.07272 2.07713 2.07518 1.83059 1.82909 4.62865 4.37113 3.15236 3.15819 4.36333 1.95440 1.95780 1.88953 1.90782 1.90189 1.84861 1.99308 1.94778 1.84426 1.93398 1.88362 1.85211 1.95774 1.89162 1.97227 1.85707 1.89521 1.88506 1.89675 1.94442 1.95454 1.87588 1.88580 1.90387 1.93733 1.91342 1.95720 1.88694 1.88284 1.88395 1.93793 1.91861 1.92420 1.91078 1.89313 1.87802 1.87827 1.89580 1.60505 1.71667 1.94532 2.24819 1.80201 1.72225 1.93510 1.47912 1.01931 -3.05361 -1.04808 -1.13332 1.07695 3.08247 3.11639 -0.95652 1.04900 1.01239 3.05751 -1.13710 -3.09024 -1.04512 1.04345 -1.07746 0.96765 3.05623 -3.07280 -1.00922 1.12845 1.03181 3.09539 -1.05012 -1.01486 1.04872 -3.09679 -0.82336 1.30625 -2.92630 1.09445 -3.10528 -1.01293 -1.12296 0.96049 3.05284 3.13931 -1.06042 1.03193 0.83449 2.95151 -1.26409 3.07661 -1.08956 0.97803 -1.16619 0.95083 3.01842 1.21613 -0.92284 -2.99672 3.05434 -0.22635 1.37849 -3.07813 -1.24880 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00062 0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00003 -0.00001 0.00022 0.00005 -0.00003 -0.00005 -0.00003 0.00002 0.00005 0.00008 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00008 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 -0.00009 -0.00010 -0.00010 -0.00013 -0.00013 -0.00013 -0.00012 -0.00012 -0.00013 -0.00012 -0.00012 -0.00013 -0.00004 -0.00004 -0.00005 -0.00007 -0.00006 -0.00007 -0.00010 -0.00009 -0.00010 -0.00008 -0.00007 -0.00008 0.00007 0.00006 0.00009 0.00009 0.00008 0.00010 0.00007 0.00005 0.00008 -0.00015 -0.00014 -0.00013 0.00000 0.00059 -0.00021 -0.00018 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00016 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00014 0.00001 0.00006 -0.00006 0.00004 0.00001 -0.00003 0.00007 -0.00005 -0.00004 -0.00007 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00006 -0.00003 -0.00001 -0.00001 -0.00006 -0.00004 -0.00004 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00003 0.00001 -0.00000 0.00002 -0.00000 0.00006 0.00006 0.00007 0.00003 0.00005 0.00004 0.00006 0.00008 0.00007 0.00004 0.00006 0.00005 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00005 0.00003 -0.00024 -0.00023 -0.00028 -0.00032 -0.00007 -0.00006 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00045 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00009 0.00005 0.00004 -0.00011 0.00001 0.00003 0.00001 0.00016 -0.00006 -0.00003 -0.00006 -0.00004 -0.00001 -0.00004 -0.00005 -0.00002 -0.00005 -0.00012 -0.00010 -0.00010 -0.00014 -0.00013 -0.00012 -0.00013 -0.00012 -0.00011 -0.00013 -0.00012 -0.00014 -0.00011 -0.00010 -0.00012 -0.00012 -0.00011 -0.00013 0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00001 -0.00003 0.00009 0.00009 0.00010 0.00008 0.00009 0.00009 0.00010 0.00010 0.00011 -0.00039 -0.00037 -0.00041 -0.00032 0.00052 -0.00027 -0.00019 -0.00015 2.97035 2.90412 2.88483 2.67689 2.88139 2.87752 2.76180 2.08323 2.07746 2.07835 2.07837 2.07563 2.07683 2.07684 2.07745 2.07997 2.07272 2.07712 2.07518 1.83059 1.82909 4.62820 4.37113 3.15237 3.15818 4.36333 1.95439 1.95779 1.88953 1.90781 1.90190 1.84861 1.99306 1.94777 1.84427 1.93402 1.88363 1.85209 1.95777 1.89163 1.97226 1.85707 1.89519 1.88507 1.89676 1.94441 1.95454 1.87589 1.88580 1.90385 1.93735 1.91342 1.95718 1.88695 1.88283 1.88394 1.93792 1.91862 1.92420 1.91078 1.89313 1.87802 1.87827 1.89581 1.60514 1.71672 1.94536 2.24808 1.80202 1.72228 1.93512 1.47928 1.01925 -3.05364 -1.04814 -1.13336 1.07694 3.08243 3.11635 -0.95654 1.04895 1.01227 3.05740 -1.13720 -3.09038 -1.04525 1.04333 -1.07759 0.96754 3.05612 -3.07293 -1.00934 1.12832 1.03170 3.09529 -1.05024 -1.01498 1.04861 -3.09692 -0.82334 1.30627 -2.92628 1.09441 -3.10529 -1.01296 -1.12300 0.96048 3.05281 3.13927 -1.06043 1.03190 0.83458 2.95160 -1.26399 3.07669 -1.08947 0.97812 -1.16609 0.95093 3.01853 1.21574 -0.92321 -2.99713 3.05402 -0.22583 1.37822 -3.07832 -1.24895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001013 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.590270e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 19 21 22 23 23 23 23 2 3 7 19 11 15 21 4 5 6 8 9 10 12 13 14 16 17 18 20 22 26 24 25 26 27 1.5718 1.5368 1.5266 1.4165 1.5248 1.5227 1.4615 1.1024 1.0993 1.0998 1.0998 1.0984 1.099 1.099 1.0993 1.1007 1.0968 1.0992 1.0981 0.9687 0.9679 2.4494 2.3131 1.6682 1.6712 2.309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 7 1 1 1 11 11 15 1 1 1 4 4 5 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 2 21 24 24 24 25 25 26 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 21 22 23 23 23 23 23 23 26 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 20 22 26 25 26 27 26 27 27 23 111.9788 112.1736 108.2619 109.3098 108.9703 105.9173 114.1949 111.5995 105.6683 110.8091 107.9237 106.1183 112.1705 108.3821 113.0027 106.4024 108.5878 108.0061 108.6759 111.4069 111.9868 107.4802 108.0483 109.0835 111.001 109.6309 112.1391 108.1135 107.8786 107.9423 111.0353 109.9283 110.2483 109.4794 108.4685 107.6028 107.6171 108.6214 91.9627 98.3577 111.4586 128.8116 103.2478 98.6775 110.8733 84.7474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 3 3 3 19 19 19 2 3 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 11 15 2 21 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 21 22 23 23 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 22 26 26 26 11 15 21 11 15 21 11 15 21 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 20 20 20 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 22 22 22 26 23 22 22 58.4022 -174.9588 -60.0507 -64.9345 61.7046 176.6126 178.5562 -54.8048 60.1033 58.0057 175.1823 -65.1511 -177.0578 -59.8812 59.7854 -61.7341 55.4424 175.1091 -176.0586 -57.8243 64.6557 59.1183 177.3526 -60.1675 -58.1471 60.0872 -177.4329 -47.1749 74.8426 -167.6645 62.7072 -177.9194 -58.0368 -64.3411 55.0323 174.9149 179.8692 -60.7574 59.1252 47.8129 169.109 -72.4269 176.2768 -62.4271 56.037 -66.8175 54.4786 172.9427 69.6791 -52.875 -171.6992 175.001 -12.9687 78.9817 -176.3638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;;s23;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.569862 0.000000 1.538243 2.574398 0.000000 2.213116 2.839621 1.103254 0.000000 2.152609 3.510704 1.099242 1.758825 0.000000 2.212789 2.908201 1.099553 1.786894 1.779642 0.000000 1.523045 2.566897 2.501405 3.484442 2.720985 2.780960 0.000000 2.150388 3.512745 2.701735 3.718597 2.456464 3.064618 1.099727 0.000000 2.174854 2.821056 3.469361 4.348569 3.709861 3.815771 1.098367 1.773406 0.000000 2.184624 2.856016 2.785475 3.816329 3.126977 2.614337 1.099134 1.780044 1.789438 0.000000 2.610407 1.525351 3.073672 3.379554 4.109755 2.832130 3.203113 4.192721 3.593353 2.928064 0.000000 2.911375 2.180946 3.472715 4.050196 4.371553 3.066602 2.943270 3.947560 3.258280 2.367834 1.099157 0.000000 3.545322 2.156405 4.062210 4.186911 5.128929 3.850256 4.186027 5.217720 4.405701 3.932297 1.099483 1.780153 0.000000 2.874831 2.189461 2.742960 2.909217 3.794752 2.253431 3.602349 4.425040 4.248077 3.245336 1.100474 1.778884 1.778585 0.000000 2.566935 1.520479 3.927043 4.241034 4.708978 4.325439 3.065277 4.050571 2.727543 3.473169 2.515144 2.829138 2.705348 3.481371 0.000000 2.719275 2.167557 4.159379 4.422918 4.766041 4.785818 3.250708 4.045481 2.775207 3.943265 3.472517 3.812457 3.734582 4.329403 1.097900 0.000000 3.508012 2.157187 4.713977 4.857887 5.593353 5.037545 4.116193 5.126737 3.791149 4.402191 2.773950 3.220588 2.507550 3.751914 1.098268 1.791780 0.000000 2.926454 2.163497 4.330912 4.866191 5.035868 4.573313 2.856488 3.876919 2.285578 3.086134 2.743994 2.610987 3.000783 3.787787 1.098265 1.783011 1.776021 0.000000 1.417307 2.416552 2.406222 2.724360 2.603441 3.379101 2.352128 2.592596 2.603730 3.329563 3.803197 4.199197 4.568565 4.128600 2.894277 2.475696 3.819315 3.431391 0.000000 1.941945 2.462899 2.654837 2.570902 3.000427 3.664572 3.193059 3.514701 3.444844 4.072162 3.893649 4.511871 4.509362 4.156505 2.991747 2.539844 3.707226 3.780503 0.968089 0.000000 2.377462 1.453266 2.878927 2.558945 3.817196 3.394081 3.760087 4.523851 4.078672 4.160358 2.396139 3.369796 2.654246 2.649522 2.386021 2.692306 2.585635 3.351071 2.705227 2.202482 0.000000 2.539717 1.972229 2.473235 1.902353 3.443082 2.888941 3.979676 4.635285 4.523299 4.269742 2.511485 3.523810 2.888058 2.336607 3.226738 3.580768 3.465815 4.086220 3.039221 2.549469 0.969066 0.000000 4.647838 3.709650 4.979483 4.294478 5.808059 5.523535 6.053375 6.761156 6.236533 6.508456 4.396590 5.442183 4.148027 4.555882 4.051881 4.098623 3.688456 5.125684 4.530153 3.692267 2.356529 2.639771 0.000000 4.634905 4.241374 5.232983 4.686121 5.733769 6.112565 5.925298 6.402818 5.923232 6.709754 5.492124 6.370795 5.546372 5.818819 4.222664 3.659177 4.204861 5.273436 3.829526 2.940135 3.175061 3.679098 2.309565 0.000000 6.299748 5.362576 6.548798 5.759405 7.332420 7.078721 7.713187 8.398920 7.865003 8.172322 5.945442 6.998521 5.548263 6.049023 5.580994 5.563203 5.061263 6.642353 6.080756 5.187259 4.018933 4.200908 1.666340 3.040992 0.000000 4.535604 3.884805 4.325418 3.412701 5.124864 4.750494 6.026394 6.616157 6.492737 6.368150 4.312659 5.401812 4.270951 4.055543 4.774440 4.959917 4.645630 5.780964 4.639696 3.839161 2.487913 2.098688 1.678709 3.339106 2.591539 0.000000 5.277499 3.830003 5.909360 5.535031 6.912092 6.163147 6.359556 7.310946 6.341367 6.561491 3.985997 4.860771 3.218552 4.453370 3.704008 4.156517 2.818071 4.534797 5.539657 4.976870 3.121779 3.640680 2.320640 4.058031 3.002302 3.444823 0.000000 C6H14Cl2MoO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;;s23;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7701620 0.3047306 0.2709866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;;s23;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.571837 0.000000 1.536792 2.576923 0.000000 2.203549 2.836731 1.102396 0.000000 2.153101 3.514694 1.099345 1.763031 0.000000 2.211851 2.904575 1.099814 1.788242 1.779226 0.000000 1.526585 2.571455 2.498750 3.477841 2.712833 2.782130 0.000000 2.148335 3.512996 2.708384 3.715987 2.456599 3.089310 1.099826 0.000000 2.181946 2.816587 3.470547 4.345855 3.713899 3.811183 1.098374 1.772502 0.000000 2.189645 2.880056 2.766858 3.801126 3.089862 2.597013 1.099009 1.779440 1.789854 0.000000 2.600022 1.524768 3.093833 3.426377 4.117943 2.843657 3.155304 4.160807 3.512375 2.892027 0.000000 2.885736 2.175749 3.495747 4.097388 4.372701 3.108358 2.866758 3.891616 3.124517 2.322299 1.099020 0.000000 3.540904 2.158647 4.080259 4.232312 5.139231 3.852166 4.146878 5.189815 4.333242 3.905561 1.099338 1.779788 0.000000 2.867634 2.191193 2.769315 2.987240 3.808128 2.248654 3.541868 4.388080 4.163947 3.164729 1.100673 1.778218 1.779195 0.000000 2.559588 1.522718 3.922479 4.224720 4.702354 4.326863 3.072724 4.038413 2.726633 3.522649 2.508633 2.804207 2.708931 3.479849 0.000000 2.720227 2.172720 4.151294 4.391138 4.760458 4.785602 3.283116 4.047700 2.826031 4.008395 3.468996 3.786715 3.740918 4.333666 1.096836 0.000000 3.507161 2.160509 4.717842 4.856921 5.596600 5.039315 4.117800 5.114523 3.778366 4.440284 2.772140 3.199976 2.515173 3.759151 1.099169 1.793121 0.000000 2.906103 2.163796 4.322313 4.849842 5.017135 4.580634 2.844510 3.844830 2.242518 3.138201 2.725360 2.569539 2.993456 3.768374 1.098141 1.781033 1.773174 0.000000 1.416546 2.423370 2.404929 2.713931 2.606070 3.378242 2.350145 2.565857 2.622164 3.328756 3.802321 4.163414 4.579387 4.145916 2.873287 2.457094 3.817635 3.383945 0.000000 1.943094 2.461082 2.672813 2.582338 3.028189 3.678306 3.191541 3.496434 3.451591 4.075750 3.909657 4.493727 4.534605 4.206974 2.943872 2.472113 3.684634 3.715260 0.968707 0.000000 2.418143 1.461485 2.910157 2.581606 3.863453 3.396626 3.796789 4.561945 4.115120 4.193784 2.415047 3.383664 2.663227 2.688301 2.385427 2.698168 2.580212 3.351594 2.777202 2.276070 0.000000 2.643085 1.994038 2.584688 2.024022 3.576755 2.937631 4.064881 4.742598 4.598585 4.328973 2.521201 3.547223 2.854751 2.372133 3.232228 3.606148 3.443176 4.095924 3.185111 2.708038 0.967912 0.000000 4.731669 3.740391 5.179821 4.547072 6.016956 5.728066 6.099521 6.818872 6.214299 6.588300 4.525287 5.526185 4.255232 4.809842 3.909749 3.894019 3.505058 4.987331 4.583718 3.752898 2.448365 2.836020 0.000000 4.351755 3.918489 5.121273 4.685635 5.649981 5.989425 5.563119 6.057344 5.485099 6.374187 5.252723 6.036339 5.330428 5.721101 3.694622 3.037070 3.722773 4.707693 3.544493 2.714213 3.052760 3.719581 2.313105 0.000000 6.355659 5.373564 6.796981 6.093524 7.582806 7.366168 7.706809 8.402740 7.743574 8.231062 6.116022 7.103503 5.710183 6.404575 5.339143 5.206906 4.780211 6.388546 6.056366 5.176488 4.115901 4.453894 1.668159 3.042192 0.000000 4.827642 4.119614 4.756181 3.866020 5.545167 5.232360 6.323020 6.920177 6.711866 6.727335 4.719791 5.802306 4.622372 4.614903 4.827479 4.905234 4.642834 5.880008 4.815564 3.964030 2.664339 2.449378 1.671240 3.312386 2.617931 0.000000 5.330476 3.862863 5.915979 5.539092 6.941992 6.108538 6.408281 7.363114 6.411827 6.587445 3.954312 4.832829 3.165720 4.399367 3.812240 4.308677 2.944061 4.627995 5.671137 5.112310 3.128579 3.524873 2.308977 4.168546 3.045715 3.297614 0.000000 C6H14Cl2MoO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;;s23;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7871578 0.3028470 0.2663973 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1554480397. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 78 vectors produced by pass 0 Test12= 3.28D-14 1.19D-09 XBig12= 6.75D-01 1.44D-01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.28D-14 1.19D-09 XBig12= 4.11D-02 2.06D-02. 78 vectors produced by pass 2 Test12= 3.28D-14 1.19D-09 XBig12= 6.54D-04 2.47D-03. 78 vectors produced by pass 3 Test12= 3.28D-14 1.19D-09 XBig12= 5.46D-06 3.13D-04. 78 vectors produced by pass 4 Test12= 3.28D-14 1.19D-09 XBig12= 1.56D-08 1.69D-05. 74 vectors produced by pass 5 Test12= 3.28D-14 1.19D-09 XBig12= 2.43D-11 4.40D-07. 20 vectors produced by pass 6 Test12= 3.28D-14 1.19D-09 XBig12= 3.82D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 484 with 84 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 8 1 8 1 42 17 8 8 17 0.000988724 0.000011992 -0.000354733 0.000759284 -0.000136763 -0.000195876 0.001180284 -0.000058209 -0.000381432 0.000120773 -0.000011403 -0.000083245 0.000128119 0.000006869 -0.000044283 0.000082998 -0.000021135 -0.000028484 0.001025845 0.000094921 -0.000360473 0.000064607 -0.000009812 -0.000063718 0.000098928 0.000044929 -0.000025796 0.000089407 -0.000015868 -0.000003510 0.001518252 0.000168857 -0.000908769 0.000133139 -0.000022049 -0.000139514 0.000131772 0.000020808 -0.000065919 0.000183161 0.000082776 -0.000093254 0.000477758 -0.000517809 -0.000241563 0.000004492 -0.000050980 0.000010218 0.000037479 -0.000019691 0.000006966 0.000037075 -0.000080992 -0.000045634 0.001472641 -0.000005558 -0.000558721 0.000092241 0.000005254 -0.000034670 0.000788072 0.000262809 0.000370513 0.000045004 0.000081819 0.000071510 -0.009225208 -0.000740722 -0.000746965 0.003196246 0.000105009 0.001461386 -0.001658621 -0.000762109 -0.002550397 -0.002572863 0.001033434 0.000272309 0.000800390 0.000533621 0.004734057 0.009225208 0.001366376 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 8 -1525.86468409 -0.0000 PT62865.300S Thu Jun 9 19:26:41 2022 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1525.8646841 0. 0. 0. 3.534E-9 9.644E-6 C01 [X(C6H14Cl2Mo1O4)] 1.7758421 0.7908187 0.5617902 0.000001842 0.000000805 -0.000008981 0.000001386 0.000008011 0.000000878 0.000010157 -0.000002605 -0.000010890 0.000013135 -0.000005196 -0.000006772 0.000013743 0.000000347 -0.000017125 0.000009518 -0.000002226 -0.000008673 -0.000001267 0.000011549 -0.000013426 0.000001414 0.000012838 -0.000019948 -0.000006682 0.000016504 -0.000011692 -0.000002836 0.000011460 -0.000012510 -0.000002378 -0.000000203 0.000005484 -0.000006546 0.000003788 0.000003955 -0.000006690 -0.000002542 0.000012977 0.000002403 -0.000004838 0.000003993 -0.000013017 0.000003203 0.000002128 -0.000009070 0.000007350 -0.000000370 -0.000009640 0.000003208 0.000008184 -0.000013963 0.000010884 0.000002086 0.000004424 0.000004090 -0.000013256 0.000003969 0.000000176 -0.000007086 -0.000000989 -0.000003071 0.000011257 0.000009247 -0.000014050 0.000002207 -0.000004523 -0.000019177 0.000025161 -0.000003741 -0.000007462 0.000002651 -0.000004146 -0.000016836 0.000017297 0.000016510 -0.000011300 0.000009585 -0.000002259 -0.000004707 0.000022885 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;;s23;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C203-43 UVIQOSKI cis-2-s frequency and population ES64L-G16RevC.01 9-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 75 C1[X(C6H14Cl2MoO4)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;;s23;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-2-s.chk #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 cis-2-s frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-2-s.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 19 21 22 23 23 23 23 2 3 7 19 11 15 21 4 5 6 8 9 10 12 13 14 16 17 18 20 22 26 24 25 26 27 1.5718 1.5368 1.5266 1.4165 1.5248 1.5227 1.4615 1.1024 1.0993 1.0998 1.0998 1.0984 1.099 1.099 1.0993 1.1007 1.0968 1.0992 1.0981 0.9687 0.9679 2.4494 2.3131 1.6682 1.6712 2.309 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 7 1 1 1 11 11 15 1 1 1 4 4 5 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 2 21 24 24 24 25 25 26 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 21 22 23 23 23 23 23 23 26 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 20 22 26 25 26 27 26 27 27 23 111.9788 112.1736 108.2619 109.3098 108.9703 105.9173 114.1949 111.5995 105.6683 110.8091 107.9237 106.1183 112.1705 108.3821 113.0027 106.4024 108.5878 108.0061 108.6759 111.4069 111.9868 107.4802 108.0483 109.0835 111.001 109.6309 112.1391 108.1135 107.8786 107.9423 111.0353 109.9283 110.2483 109.4794 108.4685 107.6028 107.6171 108.6214 91.9627 98.3577 111.4586 128.8116 103.2478 98.6775 110.8733 84.7474 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 3 3 3 19 19 19 2 3 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 11 15 2 21 24 25 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 21 22 23 23 23 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 22 26 26 26 26 11 15 21 11 15 21 11 15 21 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 20 20 20 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 22 22 22 26 23 22 22 22 58.4022 -174.9588 -60.0507 -64.9345 61.7046 176.6126 178.5562 -54.8048 60.1033 58.0057 175.1823 -65.1511 -177.0578 -59.8812 59.7854 -61.7341 55.4424 175.1091 -176.0586 -57.8243 64.6557 59.1183 177.3526 -60.1675 -58.1471 60.0872 -177.4329 -47.1749 74.8426 -167.6645 62.7072 -177.9194 -58.0368 -64.3411 55.0323 174.9149 179.8692 -60.7574 59.1252 47.8129 169.109 -72.4269 176.2768 -62.4271 56.037 -66.8175 54.4786 172.9427 69.6791 -52.875 -171.6992 175.001 -12.9687 78.9817 -176.3638 -71.551 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. 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. 0.00129 0.00191 0.00303 0.00319 0.00350 0.00466 0.00578 0.01049 0.02709 0.03736 0.04146 0.04209 0.04259 0.04279 0.04328 0.04350 0.04450 0.04479 0.04846 0.05242 0.06472 0.06880 0.07371 0.07728 0.09709 0.10724 0.11524 0.11791 0.11963 0.11997 0.12261 0.12721 0.13142 0.13546 0.13713 0.13888 0.14084 0.14517 0.14790 0.14982 0.15595 0.16672 0.17198 0.19338 0.19464 0.19707 0.20778 0.23810 0.25396 0.27120 0.28218 0.28857 0.29597 0.29791 0.33593 0.33947 0.34270 0.34482 0.34585 0.34654 0.34715 0.34730 0.34743 0.34900 0.34945 0.35171 0.35429 0.36029 0.38906 0.51604 0.51958 0.54347 0.62193 0.66776 0.88855 Angle between quadratic step and forces= 79.25 degrees. 1 2 0.00027547 0.00000015 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.97034 2.90412 2.88483 2.67688 2.88139 2.87752 2.76181 2.08323 2.07746 2.07835 2.07837 2.07563 2.07683 2.07685 2.07745 2.07997 2.07272 2.07713 2.07518 1.83059 1.82909 4.62865 4.37113 3.15236 3.15819 4.36333 1.95440 1.95780 1.88953 1.90782 1.90189 1.84861 1.99308 1.94778 1.84426 1.93398 1.88362 1.85211 1.95774 1.89162 1.97227 1.85707 1.89521 1.88506 1.89675 1.94442 1.95454 1.87588 1.88580 1.90387 1.93733 1.91342 1.95720 1.88694 1.88284 1.88395 1.93793 1.91861 1.92420 1.91078 1.89313 1.87802 1.87827 1.89580 1.60505 1.71667 1.94532 2.24819 1.80201 1.72225 1.93510 1.47912 1.01931 -3.05361 -1.04808 -1.13332 1.07695 3.08247 3.11639 -0.95652 1.04900 1.01239 3.05751 -1.13710 -3.09024 -1.04512 1.04345 -1.07746 0.96765 3.05623 -3.07280 -1.00922 1.12845 1.03181 3.09539 -1.05012 -1.01486 1.04872 -3.09679 -0.82336 1.30625 -2.92630 1.09445 -3.10528 -1.01293 -1.12296 0.96049 3.05284 3.13931 -1.06042 1.03193 0.83449 2.95151 -1.26409 3.07661 -1.08956 0.97803 -1.16619 0.95083 3.01842 1.21613 -0.92284 -2.99672 3.05434 -0.22635 1.37849 -3.07813 -1.24880 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00072 -0.00002 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00000 0.00004 0.00002 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00017 0.00007 0.00006 -0.00014 0.00000 0.00009 -0.00002 0.00026 0.00008 0.00010 0.00006 0.00012 0.00013 0.00010 0.00009 0.00011 0.00007 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00004 0.00002 0.00005 0.00007 0.00005 0.00004 0.00006 0.00004 -0.00001 -0.00001 -0.00001 0.00006 0.00008 0.00006 0.00007 0.00009 0.00007 0.00006 0.00009 0.00007 0.00015 0.00017 0.00017 0.00014 0.00016 0.00016 0.00018 0.00020 0.00020 -0.00062 -0.00060 -0.00065 -0.00021 0.00056 -0.00035 -0.00025 -0.00015 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00072 -0.00002 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00000 0.00004 0.00002 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00017 0.00007 0.00006 -0.00014 0.00000 0.00009 -0.00002 0.00026 0.00008 0.00010 0.00006 0.00012 0.00013 0.00010 0.00009 0.00011 0.00007 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00004 0.00002 0.00005 0.00007 0.00005 0.00004 0.00006 0.00004 -0.00001 -0.00001 -0.00001 0.00006 0.00008 0.00006 0.00007 0.00009 0.00007 0.00006 0.00009 0.00007 0.00015 0.00017 0.00017 0.00014 0.00016 0.00016 0.00018 0.00020 0.00020 -0.00062 -0.00060 -0.00065 -0.00021 0.00056 -0.00035 -0.00025 -0.00015 2.97035 2.90413 2.88483 2.67689 2.88140 2.87752 2.76178 2.08323 2.07746 2.07835 2.07837 2.07563 2.07683 2.07685 2.07745 2.07997 2.07272 2.07712 2.07518 1.83059 1.82908 4.62793 4.37111 3.15237 3.15818 4.36331 1.95439 1.95779 1.88954 1.90780 1.90189 1.84863 1.99306 1.94776 1.84426 1.93402 1.88365 1.85209 1.95777 1.89163 1.97227 1.85706 1.89519 1.88506 1.89676 1.94443 1.95453 1.87589 1.88580 1.90385 1.93735 1.91342 1.95718 1.88695 1.88283 1.88394 1.93793 1.91864 1.92419 1.91078 1.89312 1.87801 1.87825 1.89581 1.60522 1.71674 1.94538 2.24804 1.80202 1.72234 1.93509 1.47938 1.01939 -3.05351 -1.04802 -1.13320 1.07708 3.08257 3.11648 -0.95642 1.04907 1.01241 3.05753 -1.13707 -3.09025 -1.04513 1.04346 -1.07745 0.96767 3.05625 -3.07278 -1.00918 1.12847 1.03186 3.09546 -1.05007 -1.01482 1.04878 -3.09675 -0.82336 1.30624 -2.92631 1.09451 -3.10520 -1.01287 -1.12289 0.96059 3.05291 3.13937 -1.06033 1.03200 0.83465 2.95168 -1.26391 3.07675 -1.08940 0.97819 -1.16601 0.95103 3.01862 1.21551 -0.92345 -2.99736 3.05413 -0.22579 1.37814 -3.07838 -1.24895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001343 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.747784e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 19 21 22 23 23 23 23 2 3 7 19 11 15 21 4 5 6 8 9 10 12 13 14 16 17 18 20 22 26 24 25 26 27 1.5718 1.5368 1.5266 1.4165 1.5248 1.5227 1.4615 1.1024 1.0993 1.0998 1.0998 1.0984 1.099 1.099 1.0993 1.1007 1.0968 1.0992 1.0981 0.9687 0.9679 2.4494 2.3131 1.6682 1.6712 2.309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 7 1 1 1 11 11 15 1 1 1 4 4 5 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 2 21 24 24 24 25 25 26 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 21 22 23 23 23 23 23 23 26 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 20 22 26 25 26 27 26 27 27 23 111.9788 112.1736 108.2619 109.3098 108.9703 105.9173 114.1949 111.5995 105.6683 110.8091 107.9237 106.1183 112.1705 108.3821 113.0027 106.4024 108.5878 108.0061 108.6759 111.4069 111.9868 107.4802 108.0483 109.0835 111.001 109.6309 112.1391 108.1135 107.8786 107.9423 111.0353 109.9283 110.2483 109.4794 108.4685 107.6028 107.6171 108.6214 91.9627 98.3577 111.4586 128.8116 103.2478 98.6775 110.8733 84.7474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 3 3 3 19 19 19 2 3 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 11 15 2 21 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 21 22 23 23 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 22 26 26 26 11 15 21 11 15 21 11 15 21 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 20 20 20 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 22 22 22 26 23 22 22 58.4022 -174.9588 -60.0507 -64.9345 61.7046 176.6126 178.5562 -54.8048 60.1033 58.0057 175.1823 -65.1511 -177.0578 -59.8812 59.7854 -61.7341 55.4424 175.1091 -176.0586 -57.8243 64.6557 59.1183 177.3526 -60.1675 -58.1471 60.0872 -177.4329 -47.1749 74.8426 -167.6645 62.7072 -177.9194 -58.0368 -64.3411 55.0323 174.9149 179.8692 -60.7574 59.1252 47.8129 169.109 -72.4269 176.2768 -62.4271 56.037 -66.8175 54.4786 172.9427 69.6791 -52.875 -171.6992 175.001 -12.9687 78.9817 -176.3638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 294 A 277 A 277 487 294 65 65 1267.9756595092 27 27 27 1.00e+00 60 F 0.000000 1.571837 0.000000 1.536792 2.576923 0.000000 2.203549 2.836731 1.102396 0.000000 2.153101 3.514694 1.099345 1.763031 0.000000 2.211851 2.904575 1.099814 1.788242 1.779226 0.000000 1.526585 2.571455 2.498750 3.477841 2.712833 2.782130 0.000000 2.148335 3.512996 2.708384 3.715987 2.456599 3.089310 1.099826 0.000000 2.181946 2.816587 3.470547 4.345855 3.713899 3.811183 1.098374 1.772502 0.000000 2.189645 2.880056 2.766858 3.801126 3.089862 2.597013 1.099009 1.779440 1.789854 0.000000 2.600022 1.524768 3.093833 3.426377 4.117943 2.843657 3.155304 4.160807 3.512375 2.892027 0.000000 2.885736 2.175749 3.495747 4.097388 4.372701 3.108358 2.866758 3.891616 3.124517 2.322299 1.099020 0.000000 3.540904 2.158647 4.080259 4.232312 5.139231 3.852166 4.146878 5.189815 4.333242 3.905561 1.099338 1.779788 0.000000 2.867634 2.191193 2.769315 2.987240 3.808128 2.248654 3.541868 4.388080 4.163947 3.164729 1.100673 1.778218 1.779195 0.000000 2.559588 1.522718 3.922479 4.224720 4.702354 4.326863 3.072724 4.038413 2.726633 3.522649 2.508633 2.804207 2.708931 3.479849 0.000000 2.720227 2.172720 4.151294 4.391138 4.760458 4.785602 3.283116 4.047700 2.826031 4.008395 3.468996 3.786715 3.740918 4.333666 1.096836 0.000000 3.507161 2.160509 4.717842 4.856921 5.596600 5.039315 4.117800 5.114523 3.778366 4.440284 2.772140 3.199976 2.515173 3.759151 1.099169 1.793121 0.000000 2.906103 2.163796 4.322313 4.849842 5.017135 4.580634 2.844510 3.844830 2.242518 3.138201 2.725360 2.569539 2.993456 3.768374 1.098141 1.781033 1.773174 0.000000 1.416546 2.423370 2.404929 2.713931 2.606070 3.378242 2.350145 2.565857 2.622164 3.328756 3.802321 4.163414 4.579387 4.145916 2.873287 2.457094 3.817635 3.383945 0.000000 1.943094 2.461082 2.672813 2.582338 3.028189 3.678306 3.191541 3.496434 3.451591 4.075750 3.909657 4.493727 4.534605 4.206974 2.943872 2.472113 3.684634 3.715260 0.968707 0.000000 2.418143 1.461485 2.910157 2.581606 3.863453 3.396626 3.796789 4.561945 4.115120 4.193784 2.415047 3.383664 2.663227 2.688301 2.385427 2.698168 2.580212 3.351594 2.777202 2.276070 0.000000 2.643085 1.994038 2.584688 2.024022 3.576755 2.937631 4.064881 4.742598 4.598585 4.328973 2.521201 3.547223 2.854751 2.372133 3.232228 3.606148 3.443176 4.095924 3.185111 2.708038 0.967912 0.000000 4.731669 3.740391 5.179821 4.547072 6.016956 5.728066 6.099521 6.818872 6.214299 6.588300 4.525287 5.526185 4.255232 4.809842 3.909749 3.894019 3.505058 4.987331 4.583718 3.752898 2.448365 2.836020 0.000000 4.351755 3.918489 5.121273 4.685635 5.649981 5.989425 5.563119 6.057344 5.485099 6.374187 5.252723 6.036339 5.330428 5.721101 3.694622 3.037070 3.722773 4.707693 3.544493 2.714213 3.052760 3.719581 2.313105 0.000000 6.355659 5.373564 6.796981 6.093524 7.582806 7.366168 7.706809 8.402740 7.743574 8.231062 6.116022 7.103503 5.710183 6.404575 5.339143 5.206906 4.780211 6.388546 6.056366 5.176488 4.115901 4.453894 1.668159 3.042192 0.000000 4.827642 4.119614 4.756181 3.866020 5.545167 5.232360 6.323020 6.920177 6.711866 6.727335 4.719791 5.802306 4.622372 4.614903 4.827479 4.905234 4.642834 5.880008 4.815564 3.964030 2.664339 2.449378 1.671240 3.312386 2.617931 0.000000 5.330476 3.862863 5.915979 5.539092 6.941992 6.108538 6.408281 7.363114 6.411827 6.587445 3.954312 4.832829 3.165720 4.399367 3.812240 4.308677 2.944061 4.627995 5.671137 5.112310 3.128579 3.524873 2.308977 4.168546 3.045715 3.297614 0.000000 C6H14Cl2MoO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;;s23;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7871578 0.3028470 0.2663973 1 -1525.86468409 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) 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 42. Keep R1 and R2 ints in memory in canonical form, NReq=1554480411. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.28D-14 1.19D-09 XBig12= 2.93D+02 4.28D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.28D-14 1.19D-09 XBig12= 3.87D+02 3.30D+00. 81 vectors produced by pass 2 Test12= 3.28D-14 1.19D-09 XBig12= 1.38D+01 4.54D-01. 81 vectors produced by pass 3 Test12= 3.28D-14 1.19D-09 XBig12= 1.28D-01 4.48D-02. 81 vectors produced by pass 4 Test12= 3.28D-14 1.19D-09 XBig12= 4.89D-04 3.32D-03. 73 vectors produced by pass 5 Test12= 3.28D-14 1.19D-09 XBig12= 1.10D-06 1.20D-04. 16 vectors produced by pass 6 Test12= 3.28D-14 1.19D-09 XBig12= 1.58D-09 4.02D-06. 3 vectors produced by pass 7 Test12= 3.28D-14 1.19D-09 XBig12= 2.12D-12 1.48D-07. 3 vectors produced by pass 8 Test12= 3.28D-14 1.19D-09 XBig12= 3.32D-15 5.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 500 with 84 vectors. Isotropic polarizability for W= 0.000000 151.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT10180.900S Thu Jun 9 19:29:31 2022 -20.6620 -0.0011 0.0003 0.0020 17.3542 34.4661 45.4789 51.7877 68.5586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.3078 46.3203 64.4280 79.1530 105.8681 121.2523 136.4314 149.8284 196.8392 200.0976 203.6145 239.0322 251.8573 258.6475 261.9447 281.1916 290.6159 333.8705 352.8848 364.0150 378.1238 384.9770 400.1377 415.5609 418.6558 443.7546 475.5144 508.5661 534.3581 562.4416 675.3957 836.5333 887.4250 925.6912 938.0975 950.7575 977.8212 993.0105 1002.9619 1015.3931 1056.0563 1115.3117 1142.4640 1181.4891 1184.5442 1226.9710 1261.9565 1338.0859 1350.2050 1381.0381 1392.0879 1397.0707 1399.3366 1439.9222 1448.1980 1451.4599 1460.4512 1468.8232 1469.5310 1478.8730 1481.3353 3045.6502 3056.6232 3063.3436 3073.7801 3133.5857 3148.0712 3154.7458 3158.3556 3161.5759 3167.9764 3171.0374 3187.4810 3784.8174 3809.3243 7.4627 4.6816 4.1505 4.5627 8.4003 7.8294 10.2485 4.3070 1.0759 10.9792 9.4233 1.2780 1.1827 1.1665 10.7513 2.2415 2.5699 1.6731 13.9694 2.6262 3.0287 2.0766 2.6768 5.9863 12.1513 2.2645 1.2455 2.5561 2.9375 2.8920 3.0944 2.9571 2.0414 1.4326 1.3923 2.0161 1.7946 1.4002 1.3776 10.4460 15.9394 1.7683 1.7207 2.3607 2.1486 2.7580 3.0073 1.3712 1.3952 1.3331 1.4538 1.6374 1.3271 1.0488 1.0598 1.0453 1.0560 1.0852 1.0770 1.0772 1.0604 1.0388 1.0376 1.0371 1.0371 1.1008 1.1037 1.1038 1.1035 1.1047 1.1033 1.1040 1.1046 1.0658 1.0663 0.0082 0.0059 0.0102 0.0168 0.0555 0.0678 0.1124 0.0570 0.0246 0.2590 0.2302 0.0430 0.0442 0.0460 0.4346 0.1044 0.1279 0.1099 1.0249 0.2050 0.2551 0.1813 0.2525 0.6091 1.2548 0.2627 0.1659 0.3895 0.4942 0.5390 0.8317 1.2192 0.9472 0.7233 0.7219 1.0738 1.0110 0.8135 0.8165 6.3455 10.4736 1.2960 1.3232 1.9416 1.7762 2.4463 2.8217 1.4465 1.4986 1.4981 1.6599 1.8830 1.5311 1.2812 1.3096 1.2975 1.3270 1.3794 1.3703 1.3880 1.3710 5.6774 5.7116 5.7342 5.7734 6.3688 6.4444 6.4723 6.4857 6.5059 6.5242 6.5406 6.6122 8.9956 9.1166 2.9150 1.1943 1.4014 0.9915 1.2624 1.5259 6.0512 1.9653 0.5509 22.2459 1.8958 1.1127 0.5230 0.3321 8.1659 1.1113 1.4859 2.0859 2.7688 0.8515 2.9666 2.8351 3.3383 147.5584 87.4603 40.8322 155.0024 12.2951 18.2526 65.9544 15.6809 39.4546 17.4537 1.2273 0.4378 53.9265 34.2889 1.0410 8.0829 271.4937 161.2472 91.6476 23.8123 52.4650 99.7147 99.6228 0.8271 38.6523 35.5937 36.3844 46.0936 28.4459 16.7480 1.3265 3.8104 0.2560 2.8957 9.0835 13.8075 7.4194 6.5826 16.9051 11.3622 10.9505 8.3563 26.9927 11.2104 12.0068 18.5971 3.9556 17.2073 10.9176 3.3922 130.4893 77.0971 -0.11 -0.04 -0.06 -0.06 0.03 -0.02 -0.18 -0.19 -0.06 -0.20 -0.31 -0.13 -0.15 -0.18 -0.11 -0.24 -0.22 0.07 -0.07 0.00 0.02 -0.13 -0.08 -0.09 -0.04 0.19 0.01 -0.03 -0.07 0.19 0.03 0.01 -0.01 0.01 -0.02 -0.09 0.04 0.05 0.07 0.13 -0.01 -0.02 -0.12 0.07 -0.01 -0.21 0.09 -0.01 -0.07 0.15 0.02 -0.09 -0.01 -0.03 -0.11 0.01 -0.21 -0.11 -0.04 -0.22 -0.07 0.11 0.03 -0.03 0.11 0.03 0.06 0.01 0.00 0.16 -0.07 0.19 0.10 -0.03 -0.23 -0.15 0.06 0.03 -0.00 0.03 0.03 -0.01 -0.02 0.01 0.05 0.03 -0.03 -0.19 -0.14 0.04 -0.24 -0.24 -0.09 -0.18 -0.13 0.05 -0.28 -0.16 0.17 0.07 0.00 0.19 -0.00 -0.07 0.15 0.19 0.16 0.17 0.09 -0.06 0.37 0.10 0.02 -0.02 0.11 -0.01 -0.02 0.12 0.05 -0.01 0.11 0.01 -0.02 0.11 0.05 -0.05 0.03 0.07 -0.05 0.17 0.13 -0.08 0.17 -0.02 -0.02 0.01 0.01 -0.12 -0.00 -0.01 -0.19 0.01 0.09 -0.09 -0.01 0.04 -0.08 -0.00 -0.00 0.02 -0.02 0.02 -0.03 -0.02 -0.07 0.21 0.16 0.06 0.00 -0.10 -0.04 -0.07 0.04 0.03 -0.01 -0.04 -0.06 -0.01 -0.05 -0.06 0.00 -0.05 -0.28 -0.09 0.08 0.06 -0.02 -0.26 -0.02 0.11 0.06 0.22 0.10 0.10 0.24 0.02 0.13 0.37 0.09 -0.03 0.21 0.26 -0.13 -0.03 -0.03 -0.20 0.05 -0.10 -0.21 -0.11 0.02 -0.07 -0.01 -0.04 -0.04 -0.10 -0.01 -0.03 -0.10 0.01 -0.05 -0.11 -0.02 -0.05 -0.10 -0.02 0.21 0.01 -0.12 0.22 -0.13 -0.13 -0.00 -0.14 0.00 0.01 -0.16 0.00 -0.01 0.01 0.01 -0.08 -0.04 0.03 -0.02 0.09 -0.02 -0.03 0.02 0.01 0.09 0.01 -0.01 0.05 0.00 -0.04 0.04 0.04 0.08 0.14 -0.08 -0.05 0.16 -0.01 0.00 0.09 -0.16 -0.13 0.26 -0.13 -0.05 0.01 0.02 -0.11 0.04 0.04 -0.14 -0.05 0.00 -0.10 0.01 0.03 -0.14 0.02 -0.01 0.26 0.05 0.04 0.36 0.04 0.03 0.29 -0.05 -0.14 0.28 0.05 0.19 0.07 0.10 0.22 -0.04 0.01 0.16 0.13 0.02 0.30 0.12 0.00 0.03 -0.08 0.01 0.05 -0.05 0.04 -0.06 0.02 0.01 -0.13 0.03 -0.03 -0.00 -0.01 -0.04 -0.06 0.09 -0.04 0.00 0.04 -0.01 0.12 -0.00 0.01 -0.05 -0.14 -0.16 0.05 0.01 -0.11 0.08 -0.02 -0.19 0.09 0.02 -0.21 0.17 0.02 -0.26 0.04 0.05 -0.12 0.07 -0.01 -0.14 -0.02 0.02 -0.15 0.01 0.11 -0.13 -0.11 0.02 -0.15 0.01 -0.06 -0.17 0.06 0.07 -0.12 0.09 0.19 -0.14 0.07 0.01 -0.29 0.02 0.09 -0.03 0.14 -0.04 0.02 0.15 -0.09 -0.03 0.12 -0.07 -0.01 0.19 0.04 -0.21 0.07 0.03 -0.23 0.12 -0.01 -0.12 0.02 -0.08 -0.12 -0.09 -0.06 0.09 -0.03 0.02 -0.10 -0.08 -0.04 0.05 0.13 0.10 0.16 -0.09 0.01 0.23 -0.05 -0.06 -0.06 -0.06 0.02 -0.12 -0.10 0.07 0.01 -0.07 0.01 0.05 -0.15 0.04 0.08 -0.03 -0.04 -0.04 -0.05 0.01 -0.12 0.03 -0.05 -0.05 0.07 -0.11 -0.18 0.04 -0.04 -0.16 0.05 -0.06 -0.19 -0.09 0.08 -0.24 -0.02 0.05 -0.25 -0.15 0.13 -0.15 -0.11 0.08 -0.18 -0.12 0.09 -0.06 -0.13 0.07 -0.28 -0.23 0.14 -0.28 0.02 0.05 -0.01 -0.08 0.02 -0.00 -0.13 0.03 -0.07 -0.14 0.12 -0.04 -0.17 0.12 0.09 0.05 0.02 0.09 0.11 -0.12 0.11 -0.10 0.08 0.08 0.17 0.03 -0.12 -0.00 -0.13 -0.01 0.01 -0.02 -0.01 0.04 0.04 0.01 -0.07 -0.02 0.03 -0.19 -0.05 0.10 -0.01 -0.08 -0.08 -0.05 0.04 -0.02 0.03 -0.03 -0.07 -0.07 -0.19 -0.05 0.23 -0.03 0.06 -0.05 0.12 0.13 0.05 -0.10 0.05 -0.02 -0.30 0.10 0.07 0.01 0.33 0.13 -0.13 -0.12 -0.03 0.06 -0.23 -0.03 0.13 -0.09 0.03 0.08 -0.12 -0.14 -0.02 -0.03 0.03 -0.06 -0.00 0.01 0.01 0.03 0.14 0.16 0.05 0.29 0.13 -0.09 -0.04 0.07 0.12 0.20 -0.10 -0.09 -0.02 0.02 -0.13 -0.05 0.08 0.25 -0.14 -0.16 -0.01 -0.02 -0.03 -0.01 -0.04 -0.08 -0.06 0.04 -0.02 -0.09 0.13 -0.03 -0.13 -0.00 0.04 -0.01 0.03 -0.06 0.01 -0.04 0.01 0.06 0.06 0.17 0.06 -0.23 0.00 -0.07 0.04 -0.13 -0.14 -0.05 0.04 -0.04 -0.00 0.28 -0.09 -0.06 -0.11 -0.40 -0.11 0.08 0.16 0.03 -0.12 0.35 0.04 -0.23 0.10 -0.08 -0.18 0.17 0.21 0.02 0.01 -0.03 -0.01 -0.03 0.01 -0.11 -0.04 -0.13 -0.18 -0.04 -0.18 -0.17 -0.04 0.01 0.03 0.14 0.09 0.02 -0.03 -0.07 -0.01 -0.06 0.09 0.04 0.06 -0.01 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.05 -0.19 -0.02 0.17 0.16 -0.00 -0.19 0.09 0.02 -0.01 -0.01 -0.01 -0.15 -0.24 -0.31 -0.06 0.37 -0.01 0.19 -0.19 0.28 0.00 -0.00 -0.00 0.12 -0.08 0.16 0.10 0.04 -0.19 -0.21 0.03 0.02 -0.00 0.00 -0.00 0.27 -0.02 -0.06 -0.17 -0.23 0.06 -0.13 0.27 0.01 -0.01 -0.00 0.02 -0.02 0.02 -0.02 0.00 -0.01 -0.00 0.02 -0.06 0.00 -0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 0.01 0.02 -0.04 -0.01 -0.00 0.01 -0.00 0.03 0.01 -0.02 0.06 0.02 -0.06 -0.00 0.06 -0.01 -0.01 0.07 -0.01 -0.00 0.07 0.04 -0.02 0.08 -0.04 0.07 -0.04 0.02 -0.01 -0.11 -0.00 0.10 0.02 0.02 0.14 -0.09 0.08 0.06 0.01 -0.01 0.22 -0.09 0.23 0.20 0.08 -0.24 -0.22 0.02 0.02 0.14 0.06 -0.07 0.32 0.06 -0.15 0.06 -0.07 -0.08 0.11 0.24 0.01 0.03 0.01 -0.01 0.01 0.02 -0.08 0.00 0.02 -0.06 0.08 -0.04 -0.06 0.08 -0.01 0.14 -0.18 0.01 -0.14 0.13 0.09 -0.31 -0.31 -0.00 0.20 -0.13 -0.09 -0.10 -0.00 0.03 0.01 0.00 0.03 0.01 -0.00 0.05 0.01 0.01 -0.06 -0.01 0.09 0.13 0.01 -0.11 0.09 0.01 0.01 -0.01 0.01 -0.14 -0.23 -0.24 -0.03 0.32 0.00 0.20 -0.18 0.27 0.03 0.03 -0.03 0.07 -0.03 -0.01 0.08 0.06 -0.09 -0.00 0.07 -0.03 -0.03 0.02 0.01 -0.06 0.02 0.03 -0.03 0.03 0.03 -0.05 -0.00 -0.02 -0.04 0.04 0.02 -0.05 0.08 0.02 0.02 0.01 0.03 -0.06 0.23 0.00 0.00 -0.04 -0.03 -0.08 -0.10 -0.13 0.03 -0.22 0.02 -0.08 0.55 0.02 0.11 -0.03 0.17 0.01 0.01 -0.00 0.01 0.00 -0.01 0.03 0.03 -0.00 0.03 0.11 0.04 -0.02 -0.01 -0.00 0.11 0.01 -0.04 0.04 -0.05 0.03 -0.13 -0.28 -0.19 0.04 0.28 0.02 0.24 -0.22 0.30 -0.06 0.01 0.00 -0.24 0.16 -0.24 -0.23 -0.09 0.27 0.24 -0.04 -0.03 0.00 0.02 -0.01 -0.23 0.04 0.02 0.14 0.21 -0.05 0.10 -0.19 -0.02 -0.04 0.02 0.01 -0.07 0.10 -0.06 0.02 -0.07 -0.03 0.03 -0.14 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.02 0.01 0.00 0.01 -0.06 0.01 -0.02 0.10 0.03 -0.13 -0.20 -0.02 0.19 -0.14 0.03 -0.00 0.01 0.01 0.02 0.03 0.03 -0.01 -0.01 0.01 -0.03 0.02 -0.01 -0.02 0.04 -0.04 -0.20 0.15 -0.29 -0.18 -0.06 0.18 0.26 0.04 -0.08 0.04 -0.02 -0.00 0.46 -0.06 -0.07 -0.20 -0.37 0.04 -0.14 0.37 0.02 -0.03 0.02 -0.00 -0.04 0.04 0.00 0.02 0.01 0.01 0.02 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.03 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.02 -0.02 -0.01 0.01 0.03 -0.00 -0.07 0.51 0.08 -0.36 -0.29 0.02 0.47 -0.13 -0.11 0.01 0.04 0.03 -0.04 -0.04 -0.07 0.02 0.21 0.03 0.06 -0.03 0.18 0.03 -0.04 0.01 0.15 -0.14 0.17 0.15 0.05 -0.12 -0.13 -0.05 0.03 -0.05 -0.03 -0.00 -0.05 -0.04 0.01 -0.07 -0.05 0.02 -0.08 -0.03 -0.03 0.03 -0.00 -0.02 0.02 -0.03 -0.05 -0.03 0.01 -0.01 -0.03 0.03 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.02 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.02 -0.01 0.02 -0.15 -0.05 0.15 0.16 0.01 -0.19 0.10 0.00 0.01 -0.04 -0.02 -0.03 -0.09 -0.05 0.01 0.00 -0.02 0.07 -0.07 0.01 -0.03 -0.01 0.02 -0.02 0.01 0.06 -0.03 -0.02 0.01 -0.07 -0.03 0.03 -0.01 0.02 -0.00 -0.28 0.04 0.04 0.15 0.25 -0.04 0.12 -0.24 -0.01 0.01 -0.01 0.01 0.04 -0.04 0.09 0.00 -0.02 -0.00 -0.09 0.23 -0.03 0.01 -0.08 -0.01 0.18 -0.05 -0.06 -0.14 0.63 0.08 -0.03 0.20 0.02 -0.11 -0.08 0.05 -0.03 -0.03 -0.01 -0.01 -0.04 -0.03 -0.08 0.09 0.01 -0.08 0.06 -0.01 -0.03 0.16 0.09 -0.16 0.14 -0.02 -0.05 0.05 -0.02 -0.01 0.07 -0.09 -0.09 0.10 -0.02 -0.08 0.05 0.01 0.15 -0.09 0.05 -0.01 -0.06 -0.23 0.07 -0.04 0.41 0.53 -0.22 0.01 -0.06 0.10 -0.03 0.01 0.12 -0.15 -0.14 0.03 0.09 -0.14 0.25 -0.03 0.09 -0.09 0.08 0.06 -0.12 -0.04 -0.04 0.00 -0.06 0.02 -0.19 -0.04 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 -0.00 -0.04 -0.01 0.04 -0.02 -0.01 0.01 0.10 -0.10 0.02 0.14 -0.15 0.07 0.12 -0.12 -0.12 0.12 -0.13 0.07 -0.13 0.15 -0.07 -0.06 0.13 -0.33 -0.24 0.40 -0.06 -0.14 0.11 0.10 0.01 -0.02 0.01 -0.02 -0.00 -0.02 -0.01 -0.02 0.07 0.05 -0.05 0.01 0.16 -0.07 -0.03 0.04 -0.08 0.04 0.30 0.06 -0.21 0.31 -0.27 0.05 -0.02 -0.03 0.07 -0.02 -0.04 0.08 -0.09 0.09 -0.08 -0.12 0.07 -0.07 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.02 -0.01 -0.02 -0.01 0.00 -0.00 -0.05 0.02 -0.02 -0.11 0.10 -0.09 -0.10 -0.00 0.07 -0.04 0.02 -0.03 0.01 -0.08 -0.05 -0.08 -0.19 -0.14 -0.04 0.00 -0.05 0.14 -0.15 -0.01 -0.08 0.01 0.05 -0.15 0.14 0.03 -0.18 -0.07 0.15 -0.03 -0.06 0.05 0.03 0.00 -0.00 0.08 -0.01 0.00 0.02 -0.02 -0.04 0.05 0.03 0.03 0.11 -0.04 -0.02 0.24 -0.28 0.33 -0.03 0.09 0.03 -0.19 0.62 -0.04 0.00 -0.01 -0.00 -0.02 0.02 0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.02 0.00 0.02 -0.01 -0.02 -0.08 -0.02 0.01 -0.14 -0.00 -0.08 -0.14 -0.07 0.02 -0.07 -0.06 0.10 -0.04 0.09 -0.03 0.04 0.14 -0.10 -0.09 0.16 -0.02 -0.11 0.11 0.01 0.06 -0.03 0.00 0.10 -0.09 0.04 0.12 0.04 -0.02 0.04 -0.05 0.01 -0.03 -0.02 -0.01 -0.11 -0.02 0.03 -0.02 0.02 0.02 -0.05 -0.08 -0.07 -0.10 0.04 0.06 -0.03 0.08 0.32 0.11 -0.14 -0.01 -0.07 0.23 -0.06 0.01 -0.03 -0.03 -0.13 0.29 0.17 0.01 0.05 -0.38 0.39 0.13 -0.04 -0.04 -0.26 0.10 0.01 -0.04 0.04 -0.02 -0.00 -0.01 0.08 -0.13 0.04 0.09 -0.10 0.07 0.02 -0.23 -0.10 0.19 -0.20 0.10 0.00 -0.02 0.04 0.02 -0.01 0.02 -0.01 -0.01 0.04 -0.01 -0.01 0.04 -0.07 0.06 -0.15 -0.03 -0.00 -0.11 -0.05 -0.01 -0.36 -0.20 0.24 -0.14 -0.08 0.21 -0.02 -0.21 0.28 -0.21 -0.03 0.34 0.15 -0.07 0.24 0.01 0.08 -0.09 0.11 0.09 -0.14 0.14 -0.02 0.01 -0.03 -0.01 -0.03 -0.03 0.00 -0.01 0.00 -0.00 0.01 0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.03 -0.03 -0.01 -0.05 0.01 -0.01 0.16 0.03 -0.03 0.30 -0.09 0.15 0.34 0.16 -0.13 0.08 0.11 -0.16 0.06 -0.07 0.12 -0.00 -0.06 0.32 0.25 -0.17 0.10 0.03 -0.06 0.12 -0.04 -0.01 0.06 -0.08 0.08 0.06 -0.09 -0.02 0.17 -0.01 -0.11 0.07 -0.07 -0.05 -0.01 0.03 -0.08 0.04 -0.14 -0.16 -0.01 -0.13 0.01 -0.05 0.04 -0.04 -0.05 -0.02 -0.06 -0.24 -0.13 0.18 -0.06 0.01 -0.31 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.07 0.08 0.02 -0.00 0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.06 0.09 0.01 -0.05 0.16 -0.09 0.03 0.23 0.11 -0.12 0.02 0.06 -0.09 0.04 0.06 0.11 0.09 0.14 0.24 0.25 0.08 0.09 -0.12 0.10 0.21 0.02 -0.08 0.01 0.03 -0.07 0.03 0.04 -0.02 0.08 0.06 -0.17 0.02 -0.03 0.02 -0.07 0.01 0.03 -0.12 -0.07 -0.00 -0.01 -0.06 0.10 -0.05 -0.11 0.01 0.01 -0.02 0.00 0.33 0.01 -0.04 -0.00 -0.17 0.59 -0.08 0.01 -0.03 -0.00 -0.01 0.03 0.02 0.00 -0.01 0.03 -0.04 -0.00 0.00 -0.00 0.06 -0.02 0.07 0.08 0.00 0.04 0.06 -0.08 -0.03 -0.11 0.02 -0.11 -0.24 -0.16 -0.09 -0.20 -0.10 -0.05 -0.22 0.30 0.07 -0.01 -0.05 0.05 -0.02 -0.04 0.01 -0.06 -0.04 0.13 -0.00 -0.13 -0.00 0.02 0.10 0.02 0.12 0.22 -0.00 0.07 0.19 -0.05 -0.19 0.12 -0.13 -0.07 -0.05 -0.17 -0.13 0.15 -0.21 -0.16 0.06 -0.26 -0.13 -0.28 0.01 0.06 0.13 0.00 0.16 0.16 0.03 0.02 -0.13 -0.02 0.08 -0.13 -0.01 -0.00 0.02 0.02 -0.03 -0.02 -0.00 -0.00 -0.04 0.03 0.00 0.02 0.01 0.04 -0.02 0.00 0.04 0.03 -0.01 0.05 0.00 0.01 -0.03 0.04 0.02 -0.07 0.05 -0.01 -0.06 -0.02 0.01 -0.06 0.11 -0.00 -0.05 -0.03 -0.07 -0.11 -0.02 -0.09 -0.13 -0.02 0.11 -0.07 -0.13 0.02 0.05 0.03 0.03 0.03 0.03 0.03 0.07 0.05 0.02 0.01 0.03 -0.03 -0.06 0.02 -0.05 -0.10 0.13 -0.05 -0.09 -0.00 -0.06 -0.12 -0.07 0.06 0.04 -0.00 0.02 0.02 -0.16 -0.07 0.06 -0.10 0.15 -0.76 0.01 0.06 -0.09 -0.06 -0.07 0.18 0.10 0.02 0.01 0.17 -0.22 0.04 -0.02 -0.00 0.05 0.01 -0.03 0.00 0.06 -0.03 -0.00 0.10 0.02 0.05 0.06 0.06 0.10 0.15 0.06 0.10 0.11 0.02 0.10 -0.07 -0.07 -0.05 -0.01 -0.12 -0.11 -0.04 -0.17 -0.12 0.00 0.04 -0.08 -0.10 0.05 0.03 -0.05 0.04 -0.13 -0.18 0.08 0.04 -0.12 0.13 0.21 -0.08 0.06 -0.01 0.10 0.08 -0.01 0.09 0.08 0.00 0.05 0.10 -0.02 0.16 0.05 0.04 -0.14 0.04 -0.08 -0.20 -0.08 -0.04 -0.01 -0.07 -0.38 0.04 -0.05 -0.15 0.07 0.00 0.02 -0.02 -0.04 0.02 -0.26 0.32 0.13 0.06 0.01 0.34 -0.11 -0.02 0.08 0.06 -0.06 0.01 0.02 0.05 -0.01 0.06 0.09 -0.07 0.11 0.10 0.00 -0.04 0.03 -0.03 0.11 -0.03 -0.06 0.01 -0.14 -0.15 0.04 -0.10 -0.17 0.02 0.13 -0.10 -0.11 0.07 -0.00 -0.03 0.09 -0.22 -0.15 0.17 0.14 -0.00 0.22 0.05 -0.05 -0.01 0.00 0.02 0.03 -0.01 0.05 -0.02 -0.03 -0.01 -0.01 0.03 0.04 0.03 0.13 -0.08 0.27 -0.25 0.59 -0.10 -0.11 -0.08 -0.26 0.04 -0.09 0.00 0.02 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.00 -0.03 0.01 -0.02 -0.02 -0.04 0.02 0.03 -0.01 -0.02 0.00 -0.06 -0.01 0.04 -0.01 -0.04 -0.00 -0.04 -0.01 0.01 -0.10 -0.01 0.02 0.02 0.02 0.04 0.03 0.07 0.10 0.01 -0.09 0.02 0.12 0.00 0.05 0.02 0.00 0.10 0.05 -0.01 0.03 0.01 -0.05 0.05 0.03 0.01 -0.01 0.00 0.01 -0.04 0.09 0.01 -0.02 -0.04 0.01 -0.05 -0.03 -0.03 -0.04 -0.00 0.20 -0.32 0.69 0.05 0.02 0.00 0.24 -0.47 0.06 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 0.01 -0.00 -0.02 0.12 -0.08 -0.15 0.00 -0.02 -0.03 -0.03 -0.12 -0.04 -0.15 -0.18 -0.10 -0.15 -0.31 0.02 -0.16 0.12 0.07 -0.01 -0.01 -0.10 -0.11 0.15 0.23 -0.09 -0.02 0.20 -0.07 -0.01 0.01 -0.06 -0.01 0.06 -0.23 -0.04 0.12 0.12 0.06 0.10 -0.13 -0.02 0.05 0.01 -0.07 0.18 0.02 -0.16 0.13 0.03 -0.34 0.23 0.03 0.20 0.05 0.05 0.12 0.01 0.10 -0.00 -0.07 -0.01 0.16 0.13 -0.22 0.17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.03 0.01 -0.01 -0.00 0.01 -0.00 0.05 -0.04 -0.08 -0.01 0.03 0.11 -0.03 -0.00 -0.15 -0.13 0.05 -0.29 -0.08 0.00 -0.01 -0.10 0.02 -0.15 0.13 0.03 -0.04 0.15 0.08 0.04 0.30 0.09 -0.06 0.03 0.04 0.08 0.03 0.10 -0.00 0.01 -0.06 -0.16 0.06 0.10 -0.11 0.13 0.33 -0.04 0.02 -0.01 0.19 0.07 -0.05 0.29 -0.01 -0.08 0.14 0.01 -0.03 0.16 -0.03 -0.08 0.07 -0.09 0.10 -0.05 -0.13 -0.06 -0.10 -0.43 0.11 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.12 0.02 -0.01 -0.03 0.13 -0.03 0.02 -0.01 -0.07 0.13 -0.05 0.09 0.09 -0.01 -0.27 0.11 -0.03 -0.11 -0.15 -0.04 0.09 -0.23 -0.08 0.16 -0.08 -0.07 0.08 -0.12 -0.06 0.10 0.05 0.19 0.06 0.08 0.14 0.08 0.11 0.29 0.10 0.08 0.12 0.06 -0.01 -0.03 -0.05 0.06 -0.10 0.15 -0.03 -0.13 -0.21 0.01 -0.13 -0.10 0.10 -0.09 0.03 -0.03 -0.11 -0.40 0.09 -0.12 0.00 -0.06 0.33 -0.06 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.08 -0.11 0.02 -0.10 0.08 -0.04 0.03 -0.02 0.17 -0.02 0.09 0.14 0.03 0.05 0.42 -0.04 0.06 0.06 0.14 0.01 -0.07 0.33 0.13 -0.21 0.05 0.12 -0.07 -0.01 0.07 -0.04 0.02 0.15 0.04 0.08 0.00 0.04 0.15 0.36 0.13 0.12 0.06 0.04 -0.04 0.00 -0.17 0.06 -0.04 -0.11 -0.01 -0.04 -0.41 0.05 -0.05 -0.08 -0.05 -0.09 -0.05 -0.04 -0.00 0.04 -0.09 -0.05 0.08 -0.04 -0.05 0.08 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.05 0.04 -0.04 -0.19 0.06 0.01 0.00 0.02 0.12 0.07 -0.06 0.21 0.02 -0.00 -0.01 0.06 -0.04 0.21 0.06 0.02 -0.06 0.01 0.01 0.03 0.22 0.02 -0.08 0.10 -0.01 -0.01 -0.08 -0.07 -0.03 0.01 -0.38 -0.08 0.10 0.20 0.07 0.09 -0.20 -0.04 -0.04 0.03 0.14 0.18 -0.03 0.25 0.01 -0.05 -0.23 0.16 -0.04 0.38 -0.03 -0.08 -0.02 -0.03 -0.13 -0.05 0.18 0.05 -0.11 0.21 0.12 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.11 0.09 -0.06 0.09 -0.03 -0.03 -0.03 0.06 0.12 0.10 -0.13 0.25 -0.01 -0.04 -0.29 0.13 -0.10 0.35 0.05 0.07 -0.08 -0.22 -0.08 0.19 0.37 -0.05 -0.12 0.26 -0.04 -0.04 0.06 0.02 0.00 -0.01 0.29 0.07 -0.11 -0.23 -0.06 -0.11 0.05 0.02 0.04 -0.01 0.01 -0.06 0.00 0.01 -0.00 0.01 0.20 -0.06 0.01 -0.12 -0.04 -0.10 -0.03 -0.03 -0.18 -0.02 -0.06 -0.03 0.04 -0.05 0.01 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.01 -0.08 -0.00 -0.01 0.00 0.10 0.03 0.05 -0.17 -0.00 -0.40 -0.13 -0.10 0.30 -0.10 -0.03 0.41 -0.11 -0.05 -0.04 -0.13 0.04 0.26 0.36 0.09 -0.09 -0.34 -0.06 0.34 0.01 0.01 -0.00 0.00 0.05 0.02 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.04 0.01 0.01 -0.02 0.02 0.01 0.05 0.02 0.02 -0.01 0.01 0.03 -0.01 -0.00 0.00 -0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.05 -0.05 -0.01 0.00 -0.01 0.01 -0.01 0.02 0.01 0.01 -0.03 0.01 -0.00 -0.02 0.01 -0.00 0.00 0.03 0.00 -0.04 -0.04 0.01 0.01 -0.01 0.01 -0.01 0.03 0.09 -0.07 0.11 0.32 0.26 0.01 0.23 0.26 -0.07 -0.40 -0.01 -0.02 -0.09 0.08 -0.04 0.08 -0.42 0.12 0.18 0.20 0.08 0.18 0.42 -0.00 0.01 -0.00 0.00 0.00 0.02 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.02 0.06 0.12 -0.12 -0.02 0.02 0.02 0.05 -0.05 0.09 0.01 0.00 -0.11 0.06 -0.03 0.05 -0.00 -0.07 0.01 0.25 0.11 -0.13 -0.08 0.13 0.01 -0.28 0.03 0.09 -0.02 -0.06 -0.11 0.06 0.04 0.13 -0.00 0.07 0.12 -0.07 -0.52 -0.07 0.05 0.08 0.09 0.08 -0.05 0.54 -0.05 -0.11 0.05 -0.03 -0.11 -0.16 0.02 0.01 0.00 0.01 0.00 -0.04 -0.08 -0.04 0.06 0.04 -0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.00 0.00 0.00 -0.02 0.00 -0.00 0.00 -0.08 -0.07 -0.05 -0.01 -0.03 0.01 -0.07 -0.03 0.04 0.14 -0.01 0.41 0.09 0.06 -0.15 0.08 0.00 -0.20 0.03 -0.08 -0.07 0.25 0.13 -0.04 0.27 0.19 -0.11 -0.32 0.01 0.19 0.06 -0.00 0.03 -0.05 0.21 -0.02 -0.10 -0.26 -0.11 -0.09 0.22 0.03 -0.06 -0.00 0.00 0.10 -0.01 -0.05 0.01 -0.00 -0.24 0.10 -0.02 0.20 0.05 0.13 0.05 0.04 -0.03 -0.06 0.01 -0.00 -0.02 -0.05 0.03 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.02 0.02 -0.00 -0.02 0.02 0.00 0.12 -0.02 0.01 -0.21 -0.15 -0.11 -0.10 -0.45 0.12 -0.12 0.45 0.02 -0.06 0.06 0.30 0.08 -0.24 -0.33 0.09 0.10 -0.19 0.06 -0.03 0.02 0.00 0.03 -0.03 0.05 -0.04 -0.03 -0.11 -0.08 -0.01 0.16 0.02 -0.04 -0.01 -0.00 0.07 -0.00 -0.06 0.01 0.01 -0.18 0.07 -0.01 0.15 -0.02 -0.04 -0.04 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.06 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.02 0.00 0.00 0.00 -0.03 -0.01 -0.00 -0.00 -0.03 0.02 -0.03 0.03 0.00 0.05 -0.07 0.10 -0.01 -0.01 -0.20 0.06 -0.04 0.08 0.02 -0.05 -0.04 0.18 0.10 -0.03 0.12 0.13 -0.05 -0.21 0.01 0.12 -0.09 0.03 0.04 0.01 -0.38 -0.09 0.16 0.34 0.03 0.20 0.09 0.00 0.08 -0.05 -0.02 -0.22 0.04 -0.18 0.03 0.05 0.46 -0.15 0.10 -0.25 0.01 0.02 0.00 0.01 -0.11 -0.05 0.01 0.01 0.00 0.12 0.04 -0.02 0.00 0.00 0.01 -0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.04 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.01 0.02 0.02 -0.02 -0.00 0.01 0.03 0.00 0.11 0.03 0.02 -0.06 0.03 -0.00 -0.04 0.00 -0.03 -0.03 0.07 0.05 0.02 0.13 0.07 -0.05 -0.12 -0.00 0.08 -0.05 0.00 -0.03 0.04 -0.16 0.02 0.07 0.22 0.10 0.06 -0.19 -0.03 0.08 -0.01 -0.02 -0.14 0.02 0.01 -0.01 -0.00 0.30 -0.13 0.03 -0.30 0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 0.00 0.03 -0.17 -0.07 0.06 -0.08 -0.01 -0.10 0.00 -0.00 0.00 0.43 0.08 0.06 0.07 -0.04 0.56 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.01 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.04 -0.01 -0.01 0.04 -0.02 0.00 0.02 0.01 -0.00 0.01 0.03 0.00 -0.03 -0.04 0.00 0.01 0.01 0.01 -0.03 0.03 0.01 -0.01 0.01 0.15 0.05 -0.04 -0.08 0.01 -0.06 -0.01 0.00 0.02 0.02 0.00 -0.02 -0.01 0.11 -0.03 -0.04 0.05 -0.02 -0.02 -0.08 -0.00 0.01 -0.00 0.01 -0.02 0.03 -0.05 -0.02 0.00 0.16 0.05 -0.03 -0.11 -0.03 0.08 -0.00 0.01 0.00 0.72 0.14 0.08 -0.04 0.05 -0.57 0.00 -0.01 0.00 0.12 -0.04 -0.12 0.06 -0.02 -0.09 -0.07 0.01 0.05 0.12 -0.05 0.34 0.07 0.06 -0.15 0.13 -0.05 -0.02 -0.08 0.03 0.03 -0.24 -0.09 0.10 -0.08 -0.11 0.03 0.01 -0.03 0.04 -0.04 0.02 0.05 -0.03 -0.19 -0.09 0.09 0.13 -0.07 0.14 0.18 0.01 -0.03 -0.01 0.04 0.08 -0.01 -0.01 0.03 0.03 -0.04 0.06 -0.00 0.18 0.02 -0.03 -0.01 0.02 0.62 0.26 -0.04 0.01 0.01 0.17 0.05 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 -0.03 -0.05 -0.11 -0.07 -0.13 0.05 -0.01 0.01 -0.04 0.01 -0.12 -0.05 -0.04 0.20 -0.07 0.01 0.08 0.03 0.01 0.04 0.06 -0.03 -0.14 -0.17 -0.03 0.06 0.07 0.04 -0.12 0.05 0.02 0.06 -0.06 0.17 -0.06 -0.01 -0.11 -0.08 -0.04 0.32 0.05 0.05 0.01 0.06 -0.05 -0.01 0.17 -0.02 -0.04 0.22 -0.02 0.00 -0.03 0.00 0.04 0.02 -0.00 -0.08 -0.06 -0.04 -0.02 -0.00 0.68 0.23 -0.12 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.03 -0.00 -0.00 0.00 -0.06 0.17 -0.09 0.08 0.18 -0.08 0.04 -0.08 0.03 -0.04 0.19 0.02 0.08 0.06 0.33 -0.12 0.05 -0.10 0.02 -0.06 0.04 0.20 0.05 -0.13 -0.18 0.13 0.06 -0.17 0.07 -0.06 -0.01 -0.07 0.06 -0.08 -0.20 -0.19 -0.02 -0.22 -0.22 0.03 0.13 0.03 -0.03 -0.10 0.02 -0.01 0.01 -0.31 0.15 0.22 0.15 0.02 0.19 0.29 -0.00 -0.05 0.00 -0.01 -0.10 -0.03 -0.01 -0.01 0.02 -0.12 -0.04 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 -0.09 0.09 0.20 -0.01 -0.10 0.03 0.02 -0.02 -0.06 -0.05 -0.21 -0.06 -0.06 -0.05 -0.02 0.01 0.04 0.01 0.05 -0.03 -0.08 -0.02 0.03 0.13 -0.07 -0.04 0.18 -0.02 -0.03 -0.08 0.02 0.04 0.00 -0.29 -0.05 0.11 0.22 -0.06 0.22 0.06 -0.01 -0.10 0.01 0.03 0.23 -0.02 -0.01 0.02 0.06 -0.26 0.15 -0.06 0.32 -0.02 0.05 0.02 -0.01 -0.50 -0.19 -0.04 -0.01 0.01 0.18 0.04 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.12 0.17 0.27 -0.03 -0.00 -0.07 -0.04 -0.03 -0.05 -0.03 0.03 -0.02 0.07 0.04 -0.16 0.02 0.05 -0.33 -0.05 -0.05 -0.10 0.06 0.16 0.26 0.32 0.17 -0.13 -0.17 -0.10 0.27 0.03 -0.02 0.02 -0.04 0.08 -0.03 -0.00 -0.08 -0.02 -0.04 0.14 0.02 -0.02 0.00 0.01 0.05 -0.02 0.07 0.01 0.05 0.01 0.03 0.02 0.10 -0.02 -0.08 -0.05 -0.02 0.09 0.03 -0.04 -0.02 -0.01 0.49 0.14 -0.09 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 -0.23 0.10 -0.08 0.28 -0.03 -0.01 0.08 -0.03 0.02 -0.22 -0.09 -0.11 -0.07 -0.19 0.12 -0.05 0.11 -0.03 0.07 -0.03 -0.09 0.01 0.03 0.21 -0.18 -0.05 0.29 -0.10 0.04 0.05 -0.07 0.02 -0.09 -0.03 -0.19 -0.10 -0.33 -0.13 -0.18 -0.01 0.03 0.03 -0.09 0.01 -0.19 0.03 -0.27 0.13 0.13 0.16 -0.12 0.25 0.04 0.02 0.03 -0.01 0.02 0.15 0.07 0.01 -0.02 0.00 0.06 0.03 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.05 0.01 -0.04 0.03 0.04 0.12 -0.03 0.00 -0.03 0.08 -0.03 0.15 0.02 0.09 0.14 0.08 -0.09 0.10 0.03 0.01 -0.01 -0.14 -0.09 0.12 -0.20 -0.03 0.02 -0.14 0.05 0.10 0.01 0.02 -0.03 0.09 -0.13 0.04 -0.13 -0.14 0.03 -0.01 -0.19 -0.01 -0.01 -0.01 0.04 -0.02 0.09 -0.30 0.07 -0.02 -0.33 -0.17 -0.01 -0.20 -0.02 0.00 0.01 -0.01 -0.24 -0.08 -0.05 -0.02 -0.02 0.51 0.20 -0.12 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.13 0.00 0.02 0.05 -0.01 0.06 0.04 0.00 0.00 -0.03 0.02 -0.09 -0.09 -0.11 -0.01 -0.15 0.08 -0.01 -0.03 -0.03 0.02 0.27 0.17 -0.15 0.26 0.16 -0.02 0.22 -0.05 -0.24 -0.01 0.04 -0.02 0.11 -0.19 0.04 -0.14 -0.11 0.03 0.03 -0.16 -0.00 -0.01 0.01 0.02 0.04 0.05 -0.15 -0.00 -0.03 -0.15 -0.04 -0.08 -0.09 0.04 -0.03 -0.02 0.03 0.53 0.22 -0.02 -0.01 -0.01 0.26 0.08 -0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.05 0.01 -0.01 0.00 -0.02 0.01 -0.14 0.26 0.05 0.37 -0.02 0.17 0.48 0.02 -0.26 0.51 0.01 -0.00 -0.02 0.02 0.02 0.04 -0.01 0.01 -0.01 0.00 -0.01 0.04 -0.00 0.02 0.00 0.02 -0.04 0.01 -0.03 -0.04 -0.05 0.05 -0.05 0.00 -0.02 0.00 -0.05 0.05 -0.08 0.18 -0.05 0.04 0.20 0.14 0.01 0.18 0.01 -0.00 -0.01 0.00 0.15 0.05 0.00 0.00 0.00 -0.03 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.06 0.01 -0.01 -0.03 -0.05 -0.07 -0.02 -0.01 0.01 -0.04 -0.00 -0.03 0.11 0.10 0.01 0.13 -0.06 -0.03 -0.05 0.00 0.02 0.10 0.10 -0.06 0.10 -0.04 0.00 0.14 -0.08 -0.01 0.03 0.14 0.05 0.10 -0.45 -0.27 -0.29 -0.39 -0.19 -0.10 -0.42 0.10 0.02 0.02 0.02 -0.04 0.02 0.01 -0.06 -0.09 0.04 0.04 -0.06 -0.00 -0.02 0.01 0.01 -0.01 -0.21 -0.08 0.01 0.01 0.01 -0.17 -0.06 0.04 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.00 0.07 -0.02 -0.04 -0.11 0.02 -0.00 -0.04 0.05 0.07 0.05 -0.06 -0.04 0.07 -0.13 0.00 0.12 0.08 0.00 -0.05 -0.14 -0.10 0.19 -0.22 0.01 -0.01 -0.19 0.06 0.15 0.00 0.02 0.04 -0.10 0.03 -0.16 0.09 0.04 -0.17 -0.01 -0.06 0.04 0.03 0.02 0.13 -0.08 0.17 -0.32 0.05 -0.15 -0.38 -0.22 -0.10 -0.33 0.01 -0.01 -0.02 0.01 0.22 0.09 0.03 0.01 0.02 -0.30 -0.11 0.07 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 -0.02 0.02 0.01 0.00 0.03 0.03 0.01 0.04 -0.06 -0.03 -0.12 -0.10 -0.16 -0.17 -0.12 0.15 -0.15 0.10 0.01 -0.05 -0.25 -0.21 0.18 -0.34 -0.06 0.00 -0.33 0.13 0.21 0.01 0.05 0.00 0.10 -0.25 -0.06 -0.17 -0.18 0.01 -0.05 -0.18 0.03 -0.02 -0.00 -0.07 0.04 -0.10 0.23 -0.03 0.08 0.23 0.14 0.06 0.21 0.02 -0.01 -0.01 0.01 0.20 0.08 -0.00 -0.00 -0.00 0.08 0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.02 -0.01 0.05 0.30 0.18 -0.05 -0.13 -0.19 -0.39 0.10 0.13 -0.02 0.02 -0.03 0.23 0.25 0.02 -0.18 -0.31 0.01 0.23 -0.23 0.40 -0.00 0.00 -0.02 0.10 -0.10 0.11 -0.10 -0.05 0.16 0.00 0.14 -0.02 0.01 -0.01 0.01 -0.06 -0.01 0.06 0.05 0.03 -0.08 -0.06 0.11 -0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.03 -0.03 -0.01 0.01 0.00 0.02 -0.17 -0.04 -0.04 0.00 0.10 0.13 -0.02 -0.07 0.00 -0.02 -0.01 -0.01 0.07 0.28 -0.11 0.31 0.00 0.11 -0.01 -0.17 -0.01 0.01 -0.01 0.16 -0.10 0.22 -0.14 -0.12 0.08 0.15 0.14 -0.04 0.01 -0.03 0.01 -0.06 -0.10 0.29 0.25 0.26 -0.23 -0.26 0.41 -0.06 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.11 -0.03 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.01 0.00 -0.01 -0.01 0.01 -0.08 0.07 -0.10 0.12 0.09 -0.05 0.07 -0.04 0.01 0.01 0.01 -0.00 -0.00 -0.03 -0.07 0.02 -0.09 -0.00 -0.04 0.01 0.06 -0.04 -0.00 0.00 0.09 0.13 0.33 -0.02 -0.14 -0.33 0.51 -0.06 -0.06 0.03 0.01 -0.01 -0.44 0.06 0.02 -0.16 -0.31 -0.11 0.09 0.14 0.20 0.00 -0.00 -0.00 0.00 0.03 0.02 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.03 -0.01 -0.01 -0.02 -0.00 -0.03 -0.01 -0.09 0.37 0.00 0.21 0.12 -0.18 -0.12 -0.06 0.20 0.01 0.02 0.03 -0.18 -0.29 -0.36 0.33 -0.12 -0.01 -0.29 0.20 -0.15 0.00 0.01 -0.01 0.10 -0.11 0.09 -0.11 -0.07 0.13 -0.01 0.11 -0.01 -0.00 -0.02 0.01 0.07 -0.05 0.09 0.14 0.17 -0.08 -0.14 0.13 -0.09 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.01 0.00 -0.01 -0.01 -0.00 -0.03 -0.00 0.02 -0.18 -0.09 -0.30 0.25 0.27 0.12 0.43 -0.17 -0.04 0.02 0.02 -0.02 0.14 0.09 -0.10 -0.11 -0.33 0.00 0.03 -0.10 0.34 -0.01 -0.00 -0.01 0.05 0.00 0.11 -0.03 -0.02 0.04 0.07 0.08 -0.02 -0.02 -0.00 0.01 0.28 -0.03 -0.04 0.09 0.18 0.07 -0.06 -0.12 -0.15 0.01 -0.01 -0.01 0.01 0.13 0.06 0.00 0.00 -0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.03 -0.05 -0.00 0.01 -0.01 0.05 -0.14 0.01 -0.06 -0.02 0.09 0.07 -0.01 -0.05 0.01 -0.00 0.00 -0.06 -0.05 0.03 0.00 0.07 -0.00 -0.06 0.04 -0.06 0.00 -0.01 -0.04 0.25 -0.26 0.26 -0.26 -0.13 0.44 -0.04 0.41 -0.05 0.01 0.02 0.02 -0.06 0.11 -0.24 -0.19 -0.26 0.10 0.16 -0.26 0.04 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.01 0.00 0.01 -0.10 -0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 -0.02 -0.00 -0.05 0.02 -0.01 0.01 0.00 -0.00 0.05 0.07 0.10 -0.08 -0.10 -0.10 -0.18 0.07 0.01 -0.00 -0.01 0.00 -0.05 0.00 0.11 -0.03 0.13 0.00 0.03 0.01 -0.09 -0.02 0.01 0.01 0.09 0.10 0.28 -0.05 -0.18 -0.29 0.42 -0.06 -0.04 -0.03 0.01 0.01 0.45 -0.02 -0.15 0.05 0.20 0.26 0.01 -0.32 -0.19 -0.01 0.01 0.00 -0.00 -0.07 -0.03 0.01 -0.00 0.00 -0.04 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.04 -0.01 0.00 0.02 0.01 -0.01 -0.03 0.01 -0.21 0.42 -0.14 0.37 0.24 -0.23 0.02 -0.12 0.22 0.01 -0.02 -0.02 -0.02 0.10 0.39 -0.21 0.35 0.01 0.15 -0.04 -0.15 0.01 -0.01 -0.00 -0.03 -0.01 -0.06 0.01 0.04 0.07 -0.11 0.03 0.01 0.00 0.01 -0.01 -0.01 0.02 -0.05 -0.07 -0.08 0.07 0.08 -0.08 0.05 0.00 0.01 0.00 0.00 0.02 0.01 -0.00 -0.00 -0.00 0.06 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.05 0.60 0.15 -0.34 -0.30 0.33 -0.08 -0.20 -0.46 -0.17 -0.00 -0.00 0.00 0.03 -0.04 0.01 -0.01 -0.00 -0.05 0.02 0.05 0.01 -0.00 -0.00 -0.00 0.04 0.01 -0.02 -0.04 0.03 -0.02 0.01 0.00 0.08 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 -0.01 0.03 0.03 -0.03 0.01 0.01 0.02 0.01 0.01 0.00 -0.00 -0.07 0.09 -0.03 0.01 0.00 0.10 -0.05 -0.11 -0.04 -0.01 -0.05 -0.02 0.43 0.17 -0.23 -0.41 0.31 -0.15 0.08 0.04 0.62 -0.00 0.00 -0.00 0.00 0.04 0.01 0.04 -0.03 0.01 -0.03 -0.02 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.07 0.02 -0.04 -0.03 0.03 -0.01 -0.02 -0.04 -0.02 0.05 0.00 -0.02 -0.37 0.43 -0.16 0.07 0.01 0.52 -0.21 -0.49 -0.15 0.00 0.01 0.00 -0.07 -0.03 0.04 0.08 -0.06 0.03 -0.02 -0.01 -0.12 0.00 -0.00 0.01 -0.01 -0.06 -0.02 -0.07 0.04 -0.01 0.07 0.03 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.05 0.06 -0.02 0.01 0.00 0.05 -0.03 -0.06 -0.02 0.00 0.00 0.00 -0.04 -0.01 0.02 0.04 -0.03 0.01 -0.01 -0.01 -0.07 -0.01 0.01 -0.05 0.07 0.49 0.14 0.52 -0.34 0.12 -0.43 -0.22 0.29 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.02 0.00 0.58 0.14 -0.34 0.32 -0.39 0.11 0.17 0.43 0.17 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.04 0.01 -0.02 -0.05 0.04 -0.02 -0.01 -0.01 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 0.03 0.01 -0.02 0.19 -0.21 0.06 -0.07 -0.15 -0.06 0.01 -0.02 0.00 -0.11 0.13 -0.05 -0.00 -0.00 -0.04 0.05 0.12 0.04 -0.01 0.03 -0.08 -0.30 -0.11 0.15 0.37 -0.29 0.12 0.08 0.05 0.67 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 0.00 -0.04 -0.00 0.02 0.18 -0.20 0.05 -0.11 -0.26 -0.11 0.02 -0.07 0.03 -0.41 0.47 -0.16 -0.03 -0.02 -0.30 0.16 0.35 0.12 0.02 -0.01 0.03 -0.01 -0.01 0.01 -0.23 0.18 -0.08 -0.03 -0.02 -0.24 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.03 0.02 -0.01 -0.03 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.08 -0.01 0.04 -0.00 -0.02 -0.39 0.43 -0.12 0.22 0.51 0.20 0.02 -0.04 0.02 -0.25 0.28 -0.10 -0.02 -0.01 -0.23 0.08 0.17 0.06 0.01 0.00 -0.02 -0.11 -0.04 0.05 0.03 -0.02 0.01 0.02 0.01 0.16 0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.02 0.01 -0.00 -0.02 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 -0.01 -0.03 -0.01 0.01 0.01 0.04 -0.07 0.08 -0.02 -0.04 -0.01 -0.35 -0.07 -0.17 -0.05 -0.07 0.01 0.02 0.49 0.20 -0.26 0.37 -0.29 0.14 -0.02 -0.00 -0.07 0.04 -0.00 -0.01 0.01 0.00 -0.00 -0.26 0.18 -0.07 -0.25 -0.13 0.17 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.00 0.01 0.02 0.01 -0.00 -0.03 -0.01 -0.07 0.08 -0.03 0.01 -0.00 0.12 0.11 0.23 0.07 -0.05 0.00 0.01 0.37 0.15 -0.20 0.25 -0.20 0.09 -0.02 -0.00 -0.07 -0.07 0.01 0.02 -0.02 -0.05 -0.01 0.43 -0.29 0.11 0.41 0.21 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.03 0.03 -0.01 0.02 0.04 0.02 -0.03 -0.04 -0.07 0.01 -0.02 -0.00 0.07 0.01 0.65 0.22 0.51 0.15 -0.02 0.00 0.01 0.13 0.05 -0.07 0.07 -0.05 0.03 -0.01 -0.00 -0.03 0.04 -0.01 -0.01 0.02 0.08 0.02 -0.26 0.17 -0.06 -0.23 -0.12 0.16 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.06 -0.01 -0.02 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.00 0.12 0.80 0.25 -0.27 0.16 -0.06 0.31 0.15 -0.21 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 -0.01 0.02 0.95 0.13 -0.27 0.00 0.00 0.00 -0.01 -0.01 -0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.08 0.01 -0.02 -0.01 -0.01 -0.06 0.11 0.16 0.98 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 8 1 8 1 42 17 8 8 17 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 8 1 8 1 42 17 8 8 17 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 97.90550 34.96885 15.99491 15.99491 34.96885 317.93241 2292.73116 5959.25169 6774.62318 0.99992 0.01112 0.00612 -0.01101 0.99978 -0.01778 -0.00632 0.01771 0.99982 asymmetric 1 0.03778 0.01453 0.01279 0.78716 0.30285 0.26640 543989.6 62.31 66.64 92.70 113.88 152.32 174.46 196.29 215.57 283.21 287.90 292.96 343.91 362.37 372.14 376.88 404.57 418.13 480.37 507.72 523.74 544.04 553.90 575.71 597.90 602.35 638.46 684.16 731.71 768.82 809.23 971.74 1203.58 1276.81 1331.86 1349.71 1367.93 1406.87 1428.72 1443.04 1460.92 1519.43 1604.68 1643.75 1699.90 1704.29 1765.34 1815.67 1925.21 1942.64 1987.01 2002.90 2010.07 2013.33 2071.73 2083.63 2088.33 2101.26 2113.31 2114.33 2127.77 2131.31 4382.01 4397.80 4407.47 4422.48 4508.53 4529.37 4538.98 4544.17 4548.80 4558.01 4562.42 4586.07 5445.51 5480.77 0.207195 0.225033 0.225977 0.161300 -1525.657489 -1525.639651 -1525.638707 -1525.703384 141.211 63.631 136.125 0.000 0.000 0.000 0.889 2.981 43.166 0.889 2.981 32.892 139.433 57.669 60.067 1 0.595 1.980 5.102 2 0.595 1.979 4.969 3 0.597 1.971 4.317 4 0.600 1.963 3.912 5 0.605 1.945 3.343 6 0.609 1.931 3.080 7 0.614 1.917 2.853 8 0.618 1.903 2.674 9 0.636 1.844 2.162 10 0.638 1.840 2.132 11 0.639 1.835 2.100 12 0.657 1.781 1.810 13 0.664 1.760 1.718 14 0.667 1.748 1.671 15 0.669 1.742 1.649 16 0.681 1.708 1.526 17 0.687 1.691 1.470 18 0.715 1.608 1.241 19 0.729 1.569 1.153 20 0.738 1.546 1.105 21 0.748 1.517 1.047 22 0.754 1.502 1.020 23 0.766 1.470 0.962 24 0.779 1.436 0.907 25 0.782 1.430 0.897 26 0.803 1.375 0.815 27 0.832 1.304 0.722 28 0.864 1.231 0.637 29 0.889 1.174 0.578 30 0.918 1.113 0.519 0.641483e-74 -74.192815 -170.835270 0.128837e+22 21.110041 48.607666 0.835927e-89 -89.077832 -205.109288 1 0.477623e+01 0.679085 1.563652 2 0.446443e+01 0.649766 1.496141 3 0.320346e+01 0.505619 1.164231 4 0.260218e+01 0.415337 0.956349 5 0.193626e+01 0.286964 0.660758 6 0.168490e+01 0.226573 0.521705 7 0.149180e+01 0.173711 0.399985 8 0.135341e+01 0.131428 0.302625 9 0.101420e+01 0.006123 0.014100 10 0.996452e+00 -0.001544 -0.003554 11 0.977913e+00 -0.009700 -0.022334 12 0.820671e+00 -0.085831 -0.197633 13 0.774245e+00 -0.111122 -0.255867 14 0.751449e+00 -0.124101 -0.285752 15 0.740787e+00 -0.130307 -0.300043 16 0.683308e+00 -0.165383 -0.380809 17 0.657806e+00 -0.181902 -0.418846 18 0.558299e+00 -0.253133 -0.582861 19 0.521850e+00 -0.282454 -0.650375 20 0.502173e+00 -0.299146 -0.688810 21 0.478791e+00 -0.319854 -0.736492 22 0.468011e+00 -0.329744 -0.759263 23 0.445392e+00 -0.351258 -0.808801 24 0.423964e+00 -0.372671 -0.858106 25 0.419842e+00 -0.376914 -0.867876 26 0.388397e+00 -0.410724 -0.945726 27 0.353067e+00 -0.452143 -1.041098 28 0.320704e+00 -0.493896 -1.137237 29 0.298075e+00 -0.525675 -1.210411 30 0.275677e+00 -0.559599 -1.288525 0.167890e+07 6.225025 14.333649 1 0.530233e+01 0.724467 1.668147 2 0.499234e+01 0.698304 1.607905 3 0.374224e+01 0.573132 1.319685 4 0.314978e+01 0.498280 1.147333 5 0.249978e+01 0.397901 0.916201 6 0.225752e+01 0.353632 0.814267 7 0.207336e+01 0.316676 0.729173 8 0.194281e+01 0.288431 0.664137 9 0.163075e+01 0.212388 0.489041 10 0.161486e+01 0.208135 0.479249 11 0.159832e+01 0.203665 0.468955 12 0.146099e+01 0.164647 0.379114 13 0.142166e+01 0.152795 0.351824 14 0.140259e+01 0.146932 0.338323 15 0.139374e+01 0.144181 0.331988 16 0.134671e+01 0.129273 0.297661 17 0.132626e+01 0.122629 0.282364 18 0.124946e+01 0.096724 0.222715 19 0.122272e+01 0.087328 0.201080 20 0.120865e+01 0.082299 0.189500 21 0.119227e+01 0.076375 0.175861 22 0.118486e+01 0.073667 0.169625 23 0.116961e+01 0.068040 0.156668 24 0.115555e+01 0.062789 0.144576 25 0.115289e+01 0.061788 0.142273 26 0.113313e+01 0.054279 0.124983 27 0.111209e+01 0.046141 0.106243 28 0.109401e+01 0.039022 0.089852 29 0.108211e+01 0.034270 0.078910 30 0.107096e+01 0.029774 0.068558 0.100000e+01 0.000000 0.000000 0.222821e+09 8.347956 19.221879 0.344398e+07 6.537061 15.052138 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1525.8646841 0. 0. 0. 3.301E-9 9.642E-6 0.2071947 0.2250333 -1525.6396508 -1525.6387066 -1525.703384 C01 [X(C6H14Cl2Mo1O4)] 1.749756 0.9270021 0.4167031 0.4503589 0.0154233 0.1181079 0.1281819 0.5606629 0.0712377 0.1444359 0.0632071 0.5092388 0.8984966 0.1900743 -0.0853817 0.182938 0.4521586 -0.0217493 -0.4024601 -0.0392139 0.3589611 -0.0277585 0.0660147 -0.0356806 0.0836929 -0.0263889 0.1242902 -0.0581769 0.0001963 -0.1349891 -0.1159823 -0.0581144 0.1114613 -0.0519849 0.0708095 0.0083823 0.0832634 0.0064801 -0.0024779 -0.0034042 0.0900811 -0.0314258 0.0993804 -0.0268075 0.0394842 0.0020141 -0.0054668 0.0587011 0.0551031 -0.061367 -0.0261308 -0.080036 -0.0403938 -0.0948941 -0.0316913 -0.048004 0.00612 -0.1004935 -0.0356151 0.0191802 0.0752968 0.0258685 0.0082722 0.0457868 0.0590568 -0.0069288 -0.031481 0.06411 0.000895 0.1208754 -0.0360001 0.0163197 -0.0094191 0.033885 0.0750699 0.0660652 -0.0132909 -0.0246254 -0.0249278 0.0733412 0.036666 0.0108011 0.0428234 -0.1101785 0.0470893 -0.0464324 -0.0054698 -0.089249 -0.0404527 -0.0548307 -0.0236337 -0.0727958 0.0276157 -0.0945711 0.0312545 0.0124881 -0.0739713 -0.1588029 -0.0310047 -0.0024835 -0.0549043 -0.0004373 -0.0489597 -0.0815227 0.0448305 -0.070071 0.0694474 0.0022098 0.0521419 0.0121713 0.0480706 0.0202613 0.1170744 -0.0153754 0.0854851 0.0002502 0.0006551 -0.0356979 0.0149678 0.0642721 0.0814192 -0.0265623 -0.0156958 -0.0177184 0.0559224 0.0394441 -0.0294784 0.0004587 -0.1274042 -0.0735205 0.0325642 -0.0872744 -0.005175 -0.0840686 0.0249954 0.0573096 0.0067659 -0.1227083 0.1208231 -0.0332165 -0.0222781 -0.0443067 0.0002482 -0.0862879 -0.0240667 -0.0379554 0.0441742 -0.0185702 0.0930421 -0.054751 0.0983113 0.0225031 0.0188106 -0.040512 -0.0073744 0.0520668 -0.0424705 -0.0811849 0.0821605 -0.0747887 0.0691228 0.0305714 0.042067 0.0201951 0.0530347 -0.67119 -0.0595193 -0.1598808 -0.1370629 -0.9095345 -0.1325703 -0.2300578 -0.0602227 -0.6357466 0.3982393 -0.0620055 0.0559003 -0.0245116 0.3663864 -0.0243621 0.1372523 -0.0471634 0.2410565 -1.6735878 -0.1664005 0.051659 -0.1780978 -0.6453778 0.0131869 0.2027391 0.0759792 -0.469877 0.3565132 -0.0607323 0.0334836 -0.075007 0.3145448 0.00023 0.0040518 -0.0106035 0.2507749 3.2845227 0.0270094 0.1815428 -0.0481158 2.666033 0.1303494 0.3325995 0.1590841 2.3505418 -0.4509632 0.2151703 0.1800972 0.2143445 -0.7421524 -0.3957364 0.1866264 -0.4217055 -0.5414189 -1.6208186 -0.1548874 -0.1613899 -0.1218771 -0.4719627 -0.0564132 -0.277369 -0.0793532 -0.3495044 -0.4745768 0.0320118 -0.1821024 0.0381352 -0.3991442 0.253995 -0.1789312 0.2576 -1.3961984 -0.3305442 -0.0329788 0.0156555 -0.0097404 -1.1662129 0.0787487 0.0428888 0.1318922 -0.2418285 162.7726918|-2.7605046|154.7918905|-0.3889131|3.7744762|137.3847473 0.000001808 0.000000751 -0.000009017 0.000001314 0.000008015 0.000000896 0.000010167 -0.000002603 -0.000010880 0.000013126 -0.000005199 -0.000006771 0.000013746 0.000000344 -0.000017126 0.000009523 -0.000002216 -0.000008666 -0.000001252 0.000011555 -0.000013427 0.000001415 0.000012835 -0.000019948 -0.000006684 0.000016503 -0.000011695 -0.000002832 0.000011468 -0.000012506 -0.000002373 -0.000000194 0.000005476 -0.000006552 0.000003787 0.000003959 -0.000006682 -0.000002549 0.000012978 0.000002404 -0.000004838 0.000003995 -0.000013015 0.000003196 0.000002119 -0.000009067 0.000007360 -0.000000359 -0.000009632 0.000003202 0.000008187 -0.000013965 0.000010885 0.000002086 0.000004391 0.000004104 -0.000013235 0.000004014 0.000000186 -0.000007094 -0.000000956 -0.000003066 0.000011273 0.000009249 -0.000014046 0.000002181 -0.000004351 -0.000019175 0.000025033 -0.000003770 -0.000007398 0.000002700 -0.000004295 -0.000016865 0.000017271 0.000016527 -0.000011306 0.000009689 -0.000002258 -0.000004736 0.000022882 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;;s23;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 9-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 75 C1[X(C6H14Cl2MoO4)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;;s23;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-2-s.chk #UB3PW91/Def2SVP Stable SCF=tight gfinput Integral(SuperFineGrid) #SCR 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 8/6=1,10=90,11=11/1 9/8=-1,42=1/14 99/5=1,9=1/99 cis-2-s wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-2-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 294 A 277 A 277 487 294 65 65 1267.9756595092 27 27 27 1.00e+00 60 F 0.000000 1.571837 0.000000 1.536792 2.576923 0.000000 2.203549 2.836731 1.102396 0.000000 2.153101 3.514694 1.099345 1.763031 0.000000 2.211851 2.904575 1.099814 1.788242 1.779226 0.000000 1.526585 2.571455 2.498750 3.477841 2.712833 2.782130 0.000000 2.148335 3.512996 2.708384 3.715987 2.456599 3.089310 1.099826 0.000000 2.181946 2.816587 3.470547 4.345855 3.713899 3.811183 1.098374 1.772502 0.000000 2.189645 2.880056 2.766858 3.801126 3.089862 2.597013 1.099009 1.779440 1.789854 0.000000 2.600022 1.524768 3.093833 3.426377 4.117943 2.843657 3.155304 4.160807 3.512375 2.892027 0.000000 2.885736 2.175749 3.495747 4.097388 4.372701 3.108358 2.866758 3.891616 3.124517 2.322299 1.099020 0.000000 3.540904 2.158647 4.080259 4.232312 5.139231 3.852166 4.146878 5.189815 4.333242 3.905561 1.099338 1.779788 0.000000 2.867634 2.191193 2.769315 2.987240 3.808128 2.248654 3.541868 4.388080 4.163947 3.164729 1.100673 1.778218 1.779195 0.000000 2.559588 1.522718 3.922479 4.224720 4.702354 4.326863 3.072724 4.038413 2.726633 3.522649 2.508633 2.804207 2.708931 3.479849 0.000000 2.720227 2.172720 4.151294 4.391138 4.760458 4.785602 3.283116 4.047700 2.826031 4.008395 3.468996 3.786715 3.740918 4.333666 1.096836 0.000000 3.507161 2.160509 4.717842 4.856921 5.596600 5.039315 4.117800 5.114523 3.778366 4.440284 2.772140 3.199976 2.515173 3.759151 1.099169 1.793121 0.000000 2.906103 2.163796 4.322313 4.849842 5.017135 4.580634 2.844510 3.844830 2.242518 3.138201 2.725360 2.569539 2.993456 3.768374 1.098141 1.781033 1.773174 0.000000 1.416546 2.423370 2.404929 2.713931 2.606070 3.378242 2.350145 2.565857 2.622164 3.328756 3.802321 4.163414 4.579387 4.145916 2.873287 2.457094 3.817635 3.383945 0.000000 1.943094 2.461082 2.672813 2.582338 3.028189 3.678306 3.191541 3.496434 3.451591 4.075750 3.909657 4.493727 4.534605 4.206974 2.943872 2.472113 3.684634 3.715260 0.968707 0.000000 2.418143 1.461485 2.910157 2.581606 3.863453 3.396626 3.796789 4.561945 4.115120 4.193784 2.415047 3.383664 2.663227 2.688301 2.385427 2.698168 2.580212 3.351594 2.777202 2.276070 0.000000 2.643085 1.994038 2.584688 2.024022 3.576755 2.937631 4.064881 4.742598 4.598585 4.328973 2.521201 3.547223 2.854751 2.372133 3.232228 3.606148 3.443176 4.095924 3.185111 2.708038 0.967912 0.000000 4.731669 3.740391 5.179821 4.547072 6.016956 5.728066 6.099521 6.818872 6.214299 6.588300 4.525287 5.526185 4.255232 4.809842 3.909749 3.894019 3.505058 4.987331 4.583718 3.752898 2.448365 2.836020 0.000000 4.351755 3.918489 5.121273 4.685635 5.649981 5.989425 5.563119 6.057344 5.485099 6.374187 5.252723 6.036339 5.330428 5.721101 3.694622 3.037070 3.722773 4.707693 3.544493 2.714213 3.052760 3.719581 2.313105 0.000000 6.355659 5.373564 6.796981 6.093524 7.582806 7.366168 7.706809 8.402740 7.743574 8.231062 6.116022 7.103503 5.710183 6.404575 5.339143 5.206906 4.780211 6.388546 6.056366 5.176488 4.115901 4.453894 1.668159 3.042192 0.000000 4.827642 4.119614 4.756181 3.866020 5.545167 5.232360 6.323020 6.920177 6.711866 6.727335 4.719791 5.802306 4.622372 4.614903 4.827479 4.905234 4.642834 5.880008 4.815564 3.964030 2.664339 2.449378 1.671240 3.312386 2.617931 0.000000 5.330476 3.862863 5.915979 5.539092 6.941992 6.108538 6.408281 7.363114 6.411827 6.587445 3.954312 4.832829 3.165720 4.399367 3.812240 4.308677 2.944061 4.627995 5.671137 5.112310 3.128579 3.524873 2.308977 4.168546 3.045715 3.297614 0.000000 C6H14Cl2MoO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;;s23;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7871578 0.3028470 0.2663973 1 -1525.86468409 0.0000 PT11737.900S Thu Jun 9 19:32:40 2022 GINC-C203-43 UVIQOSKI 2022-06-09T00:00:00.000 0 cis-2-s wfn stability 0 1 Version=ES64L-G16RevC.01 HF=-1525.8646841 S2=0. S2-1=0. S2A=0. RMSD=5.859e-09 PG=C01 [X(C6H14Cl2Mo1O4)] 0 3.1432805847 -0.4090379883 0.0914446776 0 2.0715074054 0.7181003218 -0.1355653624 0 3.3634681831 -0.7011337103 1.5840692261 0 2.4319736304 -1.0024429711 2.0908300968 0 4.0542043147 -1.551778943 1.672647906 0 3.7995916981 0.1490784928 2.1286111657 0 4.481994681 -0.0706682395 -0.559563774 0 5.1635231524 -0.9236880586 -0.4273029041 0 4.3713126114 0.0988999003 -1.6391110254 0 4.9498208205 0.8128804828 -0.1031627273 0 2.4121161926 2.0473450522 0.5292731858 0 3.3374045217 2.4700777469 0.113360731 0 1.5991790028 2.7665505601 0.3548556946 0 2.5465168728 1.9447342053 1.6168795624 0 1.7697524169 0.9148843839 -1.6150546532 0 1.5887870402 -0.0464308535 -2.1112129962 0 0.888573989 1.5608803977 -1.7350000707 0 2.6144412053 1.4096290586 -2.1126903488 0 2.6883301035 -1.5891469813 -0.5464947857 0 1.7609434492 -1.7179010113 -0.2979582325 0 0.8379376291 0.2168991699 0.4669633943 0 0.9470933035 0.2030650316 1.4286015226 0 -1.5750600216 -0.0606031356 0.1588658484 0 -0.785390103 -1.726906511 -1.2376682395 0 -3.2082115103 -0.2811415822 -0.099849173 0 -1.3835191929 -0.469668538 1.7679089224 0 -1.4835529803 2.2291027198 -0.1244136409 Gaussian 16 9-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 75 C1[X(C6H14Cl2MoO4)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=NBOread 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;;s23;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-2-s.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 cis-2-s NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-2-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 294 A 277 A 277 487 294 65 65 1267.9756595092 27 27 27 1.00e+00 60 F 0.000000 1.571837 0.000000 1.536792 2.576923 0.000000 2.203549 2.836731 1.102396 0.000000 2.153101 3.514694 1.099345 1.763031 0.000000 2.211851 2.904575 1.099814 1.788242 1.779226 0.000000 1.526585 2.571455 2.498750 3.477841 2.712833 2.782130 0.000000 2.148335 3.512996 2.708384 3.715987 2.456599 3.089310 1.099826 0.000000 2.181946 2.816587 3.470547 4.345855 3.713899 3.811183 1.098374 1.772502 0.000000 2.189645 2.880056 2.766858 3.801126 3.089862 2.597013 1.099009 1.779440 1.789854 0.000000 2.600022 1.524768 3.093833 3.426377 4.117943 2.843657 3.155304 4.160807 3.512375 2.892027 0.000000 2.885736 2.175749 3.495747 4.097388 4.372701 3.108358 2.866758 3.891616 3.124517 2.322299 1.099020 0.000000 3.540904 2.158647 4.080259 4.232312 5.139231 3.852166 4.146878 5.189815 4.333242 3.905561 1.099338 1.779788 0.000000 2.867634 2.191193 2.769315 2.987240 3.808128 2.248654 3.541868 4.388080 4.163947 3.164729 1.100673 1.778218 1.779195 0.000000 2.559588 1.522718 3.922479 4.224720 4.702354 4.326863 3.072724 4.038413 2.726633 3.522649 2.508633 2.804207 2.708931 3.479849 0.000000 2.720227 2.172720 4.151294 4.391138 4.760458 4.785602 3.283116 4.047700 2.826031 4.008395 3.468996 3.786715 3.740918 4.333666 1.096836 0.000000 3.507161 2.160509 4.717842 4.856921 5.596600 5.039315 4.117800 5.114523 3.778366 4.440284 2.772140 3.199976 2.515173 3.759151 1.099169 1.793121 0.000000 2.906103 2.163796 4.322313 4.849842 5.017135 4.580634 2.844510 3.844830 2.242518 3.138201 2.725360 2.569539 2.993456 3.768374 1.098141 1.781033 1.773174 0.000000 1.416546 2.423370 2.404929 2.713931 2.606070 3.378242 2.350145 2.565857 2.622164 3.328756 3.802321 4.163414 4.579387 4.145916 2.873287 2.457094 3.817635 3.383945 0.000000 1.943094 2.461082 2.672813 2.582338 3.028189 3.678306 3.191541 3.496434 3.451591 4.075750 3.909657 4.493727 4.534605 4.206974 2.943872 2.472113 3.684634 3.715260 0.968707 0.000000 2.418143 1.461485 2.910157 2.581606 3.863453 3.396626 3.796789 4.561945 4.115120 4.193784 2.415047 3.383664 2.663227 2.688301 2.385427 2.698168 2.580212 3.351594 2.777202 2.276070 0.000000 2.643085 1.994038 2.584688 2.024022 3.576755 2.937631 4.064881 4.742598 4.598585 4.328973 2.521201 3.547223 2.854751 2.372133 3.232228 3.606148 3.443176 4.095924 3.185111 2.708038 0.967912 0.000000 4.731669 3.740391 5.179821 4.547072 6.016956 5.728066 6.099521 6.818872 6.214299 6.588300 4.525287 5.526185 4.255232 4.809842 3.909749 3.894019 3.505058 4.987331 4.583718 3.752898 2.448365 2.836020 0.000000 4.351755 3.918489 5.121273 4.685635 5.649981 5.989425 5.563119 6.057344 5.485099 6.374187 5.252723 6.036339 5.330428 5.721101 3.694622 3.037070 3.722773 4.707693 3.544493 2.714213 3.052760 3.719581 2.313105 0.000000 6.355659 5.373564 6.796981 6.093524 7.582806 7.366168 7.706809 8.402740 7.743574 8.231062 6.116022 7.103503 5.710183 6.404575 5.339143 5.206906 4.780211 6.388546 6.056366 5.176488 4.115901 4.453894 1.668159 3.042192 0.000000 4.827642 4.119614 4.756181 3.866020 5.545167 5.232360 6.323020 6.920177 6.711866 6.727335 4.719791 5.802306 4.622372 4.614903 4.827479 4.905234 4.642834 5.880008 4.815564 3.964030 2.664339 2.449378 1.671240 3.312386 2.617931 0.000000 5.330476 3.862863 5.915979 5.539092 6.941992 6.108538 6.408281 7.363114 6.411827 6.587445 3.954312 4.832829 3.165720 4.399367 3.812240 4.308677 2.944061 4.627995 5.671137 5.112310 3.128579 3.524873 2.308977 4.168546 3.045715 3.297614 0.000000 C6H14Cl2MoO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;;s23;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7871578 0.3028470 0.2663973 2 -1525.86468409 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C H H H C H H H C H H H C H H H O H O H Mo Cl O O Cl 13 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 17 1 17 1 95 35 17 17 35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 PT607.900S Thu Jun 9 19:32:55 2022 -101.49600 -101.49570 -19.18449 -19.18373 -19.18120 -19.12076 -10.25521 -10.23970 -10.18202 -10.17598 -10.17361 -10.17114 -9.47239 -9.47215 -7.23445 -7.23425 -7.23006 -7.22986 -7.22913 -7.22878 -2.71624 -1.72945 -1.72016 -1.70494 -1.06547 -1.01607 -0.94265 -0.93781 -0.82423 -0.81768 -0.81296 -0.76156 -0.70732 -0.69112 -0.63190 -0.58213 -0.55050 -0.50319 -0.48909 -0.47679 -0.46550 -0.45291 -0.45146 -0.44590 -0.43589 -0.43289 -0.41890 -0.41497 -0.40535 -0.40386 -0.39215 -0.38645 -0.38258 -0.38024 -0.37611 -0.36562 -0.35553 -0.35086 -0.34563 -0.34107 -0.33707 -0.33269 -0.33202 -0.30896 -0.27526 -0.12171 -0.11860 -0.10354 -0.05170 0.00488 0.02231 0.05282 0.06467 0.06907 0.08797 0.09278 0.09945 0.10578 0.11464 0.12092 0.12918 0.13551 0.14485 0.14720 0.16437 0.16920 0.17947 0.18817 0.19468 0.20290 0.21580 0.22044 0.23085 0.24115 0.25569 0.26420 0.28564 0.29033 0.32766 0.32960 0.36118 0.37723 0.39708 0.40460 0.41617 0.43885 0.45693 0.46616 0.48040 0.48225 0.50560 0.54864 0.55572 0.56098 0.57537 0.59444 0.60548 0.61745 0.62438 0.63150 0.65757 0.66081 0.66574 0.66720 0.67903 0.67952 0.68682 0.68823 0.69816 0.70084 0.70352 0.71025 0.71650 0.72190 0.72527 0.73696 0.73868 0.74362 0.75113 0.76163 0.77493 0.77883 0.78519 0.80519 0.80890 0.81427 0.81670 0.83565 0.84739 0.91073 0.93163 0.94209 0.95847 0.97585 0.98677 1.00010 1.00145 1.02895 1.05736 1.06196 1.08844 1.09692 1.10635 1.12892 1.14593 1.15346 1.17629 1.18090 1.21524 1.22229 1.23568 1.26339 1.27086 1.28682 1.29344 1.30665 1.32026 1.33441 1.34242 1.37977 1.40444 1.41393 1.42267 1.45557 1.49387 1.51269 1.52699 1.53016 1.53803 1.54025 1.54854 1.55532 1.56787 1.58632 1.60280 1.62859 1.65912 1.67098 1.68190 1.70981 1.72386 1.74068 1.74096 1.75842 1.79274 1.80379 1.81492 1.82064 1.82918 1.83766 1.84371 1.84989 1.85833 1.86896 1.87745 1.91109 1.93718 1.96506 1.96912 1.99122 2.03904 2.06141 2.10590 2.12118 2.13689 2.18056 2.19155 2.20250 2.22843 2.24789 2.27297 2.31099 2.37946 2.39534 2.40641 2.43004 2.46860 2.47562 2.49650 2.53251 2.54445 2.57308 2.57834 2.59044 2.61209 2.61855 2.62327 2.68886 2.72811 2.77126 2.79006 2.80199 2.80496 2.80886 2.82495 2.83402 2.84599 2.88401 2.90193 2.91314 2.91770 2.92636 2.94961 2.96209 2.97786 2.99301 3.01675 3.05410 3.07833 3.12051 3.17183 3.17448 3.39464 3.44375 3.75707 3.81961 39.53504 -101.49600 -101.49570 -19.18449 -19.18373 -19.18120 -19.12076 -10.25521 -10.23970 -10.18202 -10.17598 -10.17361 -10.17114 -9.47239 -9.47215 -7.23445 -7.23425 -7.23006 -7.22986 -7.22913 -7.22878 -2.71624 -1.72945 -1.72016 -1.70494 -1.06547 -1.01607 -0.94265 -0.93781 -0.82423 -0.81768 -0.81296 -0.76156 -0.70732 -0.69112 -0.63190 -0.58213 -0.55050 -0.50319 -0.48909 -0.47679 -0.46550 -0.45291 -0.45146 -0.44590 -0.43589 -0.43289 -0.41890 -0.41497 -0.40535 -0.40386 -0.39215 -0.38645 -0.38258 -0.38024 -0.37611 -0.36562 -0.35553 -0.35086 -0.34563 -0.34107 -0.33707 -0.33269 -0.33202 -0.30896 -0.27526 -0.12171 -0.11860 -0.10354 -0.05170 0.00488 0.02231 0.05282 0.06467 0.06907 0.08797 0.09278 0.09945 0.10578 0.11464 0.12092 0.12918 0.13551 0.14485 0.14720 0.16437 0.16920 0.17947 0.18817 0.19468 0.20290 0.21580 0.22044 0.23085 0.24115 0.25569 0.26420 0.28564 0.29033 0.32766 0.32960 0.36118 0.37723 0.39708 0.40460 0.41617 0.43885 0.45693 0.46616 0.48040 0.48225 0.50560 0.54864 0.55572 0.56098 0.57537 0.59444 0.60548 0.61745 0.62438 0.63150 0.65757 0.66081 0.66574 0.66720 0.67903 0.67952 0.68682 0.68823 0.69816 0.70084 0.70352 0.71025 0.71650 0.72190 0.72527 0.73696 0.73868 0.74362 0.75113 0.76163 0.77493 0.77883 0.78519 0.80519 0.80890 0.81427 0.81670 0.83565 0.84739 0.91073 0.93163 0.94209 0.95847 0.97585 0.98677 1.00010 1.00145 1.02895 1.05736 1.06196 1.08844 1.09692 1.10635 1.12892 1.14593 1.15346 1.17629 1.18090 1.21524 1.22229 1.23568 1.26339 1.27086 1.28682 1.29344 1.30665 1.32026 1.33441 1.34242 1.37977 1.40444 1.41393 1.42267 1.45557 1.49387 1.51269 1.52699 1.53016 1.53803 1.54025 1.54854 1.55532 1.56787 1.58632 1.60280 1.62859 1.65912 1.67098 1.68190 1.70981 1.72386 1.74068 1.74096 1.75842 1.79274 1.80379 1.81492 1.82064 1.82918 1.83766 1.84371 1.84989 1.85833 1.86896 1.87745 1.91109 1.93718 1.96506 1.96912 1.99122 2.03904 2.06141 2.10590 2.12118 2.13689 2.18056 2.19155 2.20250 2.22843 2.24789 2.27297 2.31099 2.37946 2.39534 2.40641 2.43004 2.46860 2.47562 2.49650 2.53251 2.54445 2.57308 2.57834 2.59044 2.61209 2.61855 2.62327 2.68886 2.72811 2.77126 2.79006 2.80199 2.80496 2.80886 2.82495 2.83402 2.84599 2.88401 2.90193 2.91314 2.91770 2.92636 2.94961 2.96209 2.97786 2.99301 3.01675 3.05410 3.07833 3.12051 3.17183 3.17448 3.39464 3.44375 3.75707 3.81961 39.53504 1-A. 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 19 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 20 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 21 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 22 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 23 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 24 Cl 35 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 25 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 26 O 17 4.3732 2.6313 0.6361 5.1433 -114.0372 -113.4975 -108.1339 6.2713 3.8712 -1.1259 -2.1477 -1.6080 3.7556 6.2713 3.8712 -1.1259 -23.9960 -5.9036 4.7861 -25.4648 17.4315 7.1392 -15.9885 0.0039 8.7556 -4.3661 -3542.5985 -1134.3440 -660.6918 22.6684 -4.1719 23.1049 -5.1169 -5.4768 6.8148 -793.1321 -684.7498 -293.8040 -10.8853 -3.8110 -0.3678 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C203-43 UVIQOSKI 2022-06-09T00:00:00.000 0 cis-2-s NBO analysis 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1525.8646841 S2=0. S2-1=0. S2A=0. RMSD=7.681e-09 Dipole=1.7497554,0.9270029,0.4167018 Quadrupole=-1.3266019,-1.0241254,2.3507273,4.1023949,3.617275,-1.5904435 PG=C01 [X(C6H14Cl2Mo1O4)] 0 3.1432805847 -0.4090379883 0.0914446776 0 2.0715074054 0.7181003218 -0.1355653624 0 3.3634681831 -0.7011337103 1.5840692261 0 2.4319736304 -1.0024429711 2.0908300968 0 4.0542043147 -1.551778943 1.672647906 0 3.7995916981 0.1490784928 2.1286111657 0 4.481994681 -0.0706682395 -0.559563774 0 5.1635231524 -0.9236880586 -0.4273029041 0 4.3713126114 0.0988999003 -1.6391110254 0 4.9498208205 0.8128804828 -0.1031627273 0 2.4121161926 2.0473450522 0.5292731858 0 3.3374045217 2.4700777469 0.113360731 0 1.5991790028 2.7665505601 0.3548556946 0 2.5465168728 1.9447342053 1.6168795624 0 1.7697524169 0.9148843839 -1.6150546532 0 1.5887870402 -0.0464308535 -2.1112129962 0 0.888573989 1.5608803977 -1.7350000707 0 2.6144412053 1.4096290586 -2.1126903488 0 2.6883301035 -1.5891469813 -0.5464947857 0 1.7609434492 -1.7179010113 -0.2979582325 0 0.8379376291 0.2168991699 0.4669633943 0 0.9470933035 0.2030650316 1.4286015226 0 -1.5750600216 -0.0606031356 0.1588658484 0 -0.785390103 -1.726906511 -1.2376682395 0 -3.2082115103 -0.2811415822 -0.099849173 0 -1.3835191929 -0.469668538 1.7679089224 0 -1.4835529803 2.2291027198 -0.1244136409 Gaussian 16 9-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 75 C1[X(C6H14Cl2MoO4)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) IOP(6/7=3) geom=check guess=read Output=WFX 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;;s23;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-2-s.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 cis-2-s wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-2-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 294 A 277 A 277 487 294 65 65 1267.9756595092 27 27 27 1.00e+00 60 F 0.000000 1.571837 0.000000 1.536792 2.576923 0.000000 2.203549 2.836731 1.102396 0.000000 2.153101 3.514694 1.099345 1.763031 0.000000 2.211851 2.904575 1.099814 1.788242 1.779226 0.000000 1.526585 2.571455 2.498750 3.477841 2.712833 2.782130 0.000000 2.148335 3.512996 2.708384 3.715987 2.456599 3.089310 1.099826 0.000000 2.181946 2.816587 3.470547 4.345855 3.713899 3.811183 1.098374 1.772502 0.000000 2.189645 2.880056 2.766858 3.801126 3.089862 2.597013 1.099009 1.779440 1.789854 0.000000 2.600022 1.524768 3.093833 3.426377 4.117943 2.843657 3.155304 4.160807 3.512375 2.892027 0.000000 2.885736 2.175749 3.495747 4.097388 4.372701 3.108358 2.866758 3.891616 3.124517 2.322299 1.099020 0.000000 3.540904 2.158647 4.080259 4.232312 5.139231 3.852166 4.146878 5.189815 4.333242 3.905561 1.099338 1.779788 0.000000 2.867634 2.191193 2.769315 2.987240 3.808128 2.248654 3.541868 4.388080 4.163947 3.164729 1.100673 1.778218 1.779195 0.000000 2.559588 1.522718 3.922479 4.224720 4.702354 4.326863 3.072724 4.038413 2.726633 3.522649 2.508633 2.804207 2.708931 3.479849 0.000000 2.720227 2.172720 4.151294 4.391138 4.760458 4.785602 3.283116 4.047700 2.826031 4.008395 3.468996 3.786715 3.740918 4.333666 1.096836 0.000000 3.507161 2.160509 4.717842 4.856921 5.596600 5.039315 4.117800 5.114523 3.778366 4.440284 2.772140 3.199976 2.515173 3.759151 1.099169 1.793121 0.000000 2.906103 2.163796 4.322313 4.849842 5.017135 4.580634 2.844510 3.844830 2.242518 3.138201 2.725360 2.569539 2.993456 3.768374 1.098141 1.781033 1.773174 0.000000 1.416546 2.423370 2.404929 2.713931 2.606070 3.378242 2.350145 2.565857 2.622164 3.328756 3.802321 4.163414 4.579387 4.145916 2.873287 2.457094 3.817635 3.383945 0.000000 1.943094 2.461082 2.672813 2.582338 3.028189 3.678306 3.191541 3.496434 3.451591 4.075750 3.909657 4.493727 4.534605 4.206974 2.943872 2.472113 3.684634 3.715260 0.968707 0.000000 2.418143 1.461485 2.910157 2.581606 3.863453 3.396626 3.796789 4.561945 4.115120 4.193784 2.415047 3.383664 2.663227 2.688301 2.385427 2.698168 2.580212 3.351594 2.777202 2.276070 0.000000 2.643085 1.994038 2.584688 2.024022 3.576755 2.937631 4.064881 4.742598 4.598585 4.328973 2.521201 3.547223 2.854751 2.372133 3.232228 3.606148 3.443176 4.095924 3.185111 2.708038 0.967912 0.000000 4.731669 3.740391 5.179821 4.547072 6.016956 5.728066 6.099521 6.818872 6.214299 6.588300 4.525287 5.526185 4.255232 4.809842 3.909749 3.894019 3.505058 4.987331 4.583718 3.752898 2.448365 2.836020 0.000000 4.351755 3.918489 5.121273 4.685635 5.649981 5.989425 5.563119 6.057344 5.485099 6.374187 5.252723 6.036339 5.330428 5.721101 3.694622 3.037070 3.722773 4.707693 3.544493 2.714213 3.052760 3.719581 2.313105 0.000000 6.355659 5.373564 6.796981 6.093524 7.582806 7.366168 7.706809 8.402740 7.743574 8.231062 6.116022 7.103503 5.710183 6.404575 5.339143 5.206906 4.780211 6.388546 6.056366 5.176488 4.115901 4.453894 1.668159 3.042192 0.000000 4.827642 4.119614 4.756181 3.866020 5.545167 5.232360 6.323020 6.920177 6.711866 6.727335 4.719791 5.802306 4.622372 4.614903 4.827479 4.905234 4.642834 5.880008 4.815564 3.964030 2.664339 2.449378 1.671240 3.312386 2.617931 0.000000 5.330476 3.862863 5.915979 5.539092 6.941992 6.108538 6.408281 7.363114 6.411827 6.587445 3.954312 4.832829 3.165720 4.399367 3.812240 4.308677 2.944061 4.627995 5.671137 5.112310 3.128579 3.524873 2.308977 4.168546 3.045715 3.297614 0.000000 C6H14Cl2MoO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;;s23;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7871578 0.3028470 0.2663973 1 -1525.86468409 -0.0000 alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -101.496001 -101.495698 -19.184485 -19.183726 -19.181200 -19.120756 -10.255206 -10.239699 -10.182022 -10.175982 -10.173613 -10.171137 -9.472392 -9.472148 -7.234447 -7.234250 -7.230057 -7.229858 -7.229128 -7.228780 -2.716236 -1.729454 -1.720158 -1.704938 -1.065466 -1.016072 -0.942653 -0.937808 -0.824231 -0.817683 -0.812959 -0.761559 -0.707324 -0.691124 -0.631900 -0.582126 -0.550498 -0.503192 -0.489088 -0.476787 -0.465501 -0.452914 -0.451465 -0.445899 -0.435891 -0.432891 -0.418903 -0.414969 -0.405349 -0.403861 -0.392152 -0.386447 -0.382579 -0.380243 -0.376107 -0.365619 -0.355527 -0.350861 -0.345633 -0.341070 -0.337070 -0.332690 -0.332015 -0.308959 -0.275258 -0.121711 -0.118604 -0.103543 -0.051702 0.004878 0.022308 0.052822 0.064666 0.069066 0.087966 0.092782 0.099445 0.105780 0.114640 0.120916 0.129177 0.135508 0.144850 0.147197 0.164372 0.169200 0.179472 0.188170 0.194678 0.202900 0.215798 0.220442 0.230855 0.241152 0.255693 0.264203 0.285642 0.290327 0.327659 0.329603 0.361178 0.377235 0.397085 0.404603 0.416170 0.438852 0.456935 0.466161 0.480400 0.482248 0.505601 0.548638 0.555723 0.560978 0.575368 0.594436 0.605484 0.617453 0.624376 0.631498 0.657566 0.660808 0.665737 0.667196 0.679030 0.679517 0.686815 0.688230 0.698156 0.700843 0.703519 0.710249 0.716502 0.721899 0.725274 0.736963 0.738682 0.743617 0.751132 0.761626 0.774926 0.778834 0.785189 0.805190 0.808903 0.814272 0.816700 0.835651 0.847386 0.910726 0.931630 0.942089 0.958470 0.975848 0.986767 1.000104 1.001450 1.028949 1.057361 1.061962 1.088436 1.096918 1.106346 1.128922 1.145927 1.153458 1.176286 1.180899 1.215239 1.222293 1.235680 1.263386 1.270859 1.286816 1.293438 1.306654 1.320264 1.334411 1.342418 1.379774 1.404442 1.413934 1.422670 1.455575 1.493873 1.512694 1.526986 1.530164 1.538029 1.540247 1.548542 1.555317 1.567867 1.586320 1.602804 1.628590 1.659116 1.670976 1.681899 1.709810 1.723857 1.740685 1.740957 1.758418 1.792739 1.803795 1.814917 1.820640 1.829178 1.837663 1.843705 1.849889 1.858327 1.868955 1.877454 1.911092 1.937181 1.965061 1.969121 1.991222 2.039044 2.061413 2.105901 2.121177 2.136894 2.180565 2.191550 2.202497 2.228432 2.247891 2.272972 2.310991 2.379459 2.395342 2.406408 2.430043 2.468600 2.475619 2.496497 2.532507 2.544447 2.573085 2.578337 2.590440 2.612090 2.618552 2.623266 2.688861 2.728111 2.771260 2.790057 2.801993 2.804963 2.808864 2.824951 2.834024 2.845994 2.884007 2.901932 2.913145 2.917704 2.926356 2.949609 2.962087 2.977861 2.993013 3.016752 3.054104 3.078327 3.120507 3.171834 3.174479 3.394637 3.443745 3.757075 3.819605 39.535043 136.955185 136.955469 28.755923 28.752213 28.745700 28.748574 15.743568 15.743478 15.736050 15.736231 15.735229 15.735855 21.653613 21.654033 20.542083 20.541946 20.552963 20.552703 20.552492 20.553556 1.435755 1.927443 1.943461 1.959944 2.660182 2.742862 3.342149 3.383236 3.132786 3.148481 1.779302 1.567620 1.416828 1.465653 1.593230 1.720363 1.538640 1.713021 1.431593 1.215013 2.013834 2.100813 1.264633 1.913425 1.982726 2.168892 1.416416 1.277209 1.304535 1.179898 1.215769 1.456991 2.028628 1.443635 1.977603 1.492356 1.654781 2.280033 2.152611 2.260560 2.315501 2.352298 2.195695 2.125529 2.203427 2.463579 2.620238 2.693166 2.689518 2.038801 1.343200 0.834319 0.748026 0.745838 1.014166 0.943963 1.088728 1.047314 0.857305 0.921439 1.022433 1.175889 1.100473 1.137335 0.966435 0.983878 0.986591 1.057759 1.511956 1.360210 1.375315 1.508655 1.428520 1.503563 1.597508 2.121864 1.577650 1.642555 1.578422 1.513246 1.696511 1.591050 1.357357 1.853355 1.663162 1.621322 2.046005 1.710645 2.305321 1.844514 1.923731 1.951520 2.011022 2.212001 2.354049 2.582285 2.353913 2.568757 2.105176 2.185683 2.242727 2.405600 2.416544 2.368142 2.527907 2.348428 2.346481 2.606645 2.351305 2.310631 2.493432 2.311210 2.450559 2.408636 2.394071 2.381168 2.545620 2.423355 2.449747 2.565494 2.646581 2.248083 2.558586 2.630963 2.442227 2.559022 2.632544 2.505436 2.404747 3.020959 3.874014 3.042427 3.162938 3.600263 3.289913 2.881731 2.803792 2.663044 3.176436 3.335759 3.727494 3.658486 3.926828 3.372311 3.474868 3.174918 2.891351 2.878963 3.194189 3.214161 2.795431 3.019128 2.985932 2.919883 3.024222 3.267119 2.765626 2.955038 2.937616 2.802506 2.936314 3.028536 2.840627 2.621532 3.057797 2.915342 2.579244 2.458563 2.464724 2.360147 3.322421 3.498213 3.320018 3.507330 2.700349 4.033117 3.102006 3.180615 3.533836 2.835144 2.803369 3.001894 3.129837 2.848224 3.006891 3.022602 3.242653 3.011946 2.837271 3.107237 2.966867 3.023406 3.086133 3.195591 3.435618 3.349136 3.377308 3.420456 3.352167 3.075834 3.173347 3.213160 3.332006 3.188507 3.202945 3.572716 3.372402 3.615253 3.660086 3.906820 3.672191 3.598818 3.856882 3.686045 3.590426 3.752252 3.762903 3.670252 3.761541 4.128024 3.968629 4.208527 4.143942 4.255299 4.090838 4.272209 4.285692 4.516733 4.538285 4.556522 4.529294 4.592271 4.496584 4.589233 4.587649 4.564744 4.552384 4.597631 4.932836 4.643436 4.634625 4.644959 4.608911 4.634033 4.660716 4.658642 4.631647 4.704415 4.730277 4.788976 4.888977 5.143078 5.262176 5.317982 5.837855 5.828499 8.633282 beta 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -101.496001 -101.495698 -19.184485 -19.183726 -19.181200 -19.120756 -10.255206 -10.239699 -10.182022 -10.175982 -10.173613 -10.171137 -9.472392 -9.472148 -7.234447 -7.234250 -7.230057 -7.229858 -7.229128 -7.228780 -2.716236 -1.729454 -1.720158 -1.704938 -1.065466 -1.016072 -0.942653 -0.937808 -0.824231 -0.817683 -0.812959 -0.761559 -0.707324 -0.691124 -0.631900 -0.582126 -0.550498 -0.503192 -0.489088 -0.476787 -0.465501 -0.452914 -0.451465 -0.445899 -0.435891 -0.432891 -0.418903 -0.414969 -0.405349 -0.403861 -0.392152 -0.386447 -0.382579 -0.380243 -0.376107 -0.365619 -0.355527 -0.350861 -0.345633 -0.341070 -0.337070 -0.332690 -0.332015 -0.308959 -0.275258 -0.121711 -0.118604 -0.103543 -0.051702 0.004878 0.022308 0.052822 0.064666 0.069066 0.087966 0.092782 0.099445 0.105780 0.114640 0.120916 0.129177 0.135508 0.144850 0.147197 0.164372 0.169200 0.179472 0.188170 0.194678 0.202900 0.215798 0.220442 0.230855 0.241152 0.255693 0.264203 0.285642 0.290327 0.327659 0.329603 0.361178 0.377235 0.397085 0.404603 0.416170 0.438852 0.456935 0.466161 0.480400 0.482248 0.505601 0.548638 0.555723 0.560978 0.575368 0.594436 0.605484 0.617453 0.624376 0.631498 0.657566 0.660808 0.665737 0.667196 0.679030 0.679517 0.686815 0.688230 0.698156 0.700843 0.703519 0.710249 0.716502 0.721899 0.725274 0.736963 0.738682 0.743617 0.751132 0.761626 0.774926 0.778834 0.785189 0.805190 0.808903 0.814272 0.816700 0.835651 0.847386 0.910726 0.931630 0.942089 0.958470 0.975848 0.986767 1.000104 1.001450 1.028949 1.057361 1.061962 1.088436 1.096918 1.106346 1.128922 1.145927 1.153458 1.176286 1.180899 1.215239 1.222293 1.235680 1.263386 1.270859 1.286816 1.293438 1.306654 1.320264 1.334411 1.342418 1.379774 1.404442 1.413934 1.422670 1.455575 1.493873 1.512694 1.526986 1.530164 1.538029 1.540247 1.548542 1.555317 1.567867 1.586320 1.602804 1.628590 1.659116 1.670976 1.681899 1.709810 1.723857 1.740685 1.740957 1.758418 1.792739 1.803795 1.814917 1.820640 1.829178 1.837663 1.843705 1.849889 1.858327 1.868955 1.877454 1.911092 1.937181 1.965061 1.969121 1.991222 2.039044 2.061413 2.105901 2.121177 2.136894 2.180565 2.191550 2.202497 2.228432 2.247891 2.272972 2.310991 2.379459 2.395342 2.406408 2.430043 2.468600 2.475619 2.496497 2.532507 2.544447 2.573085 2.578337 2.590440 2.612090 2.618552 2.623266 2.688861 2.728111 2.771260 2.790057 2.801993 2.804963 2.808864 2.824951 2.834024 2.845994 2.884007 2.901932 2.913145 2.917704 2.926356 2.949609 2.962087 2.977861 2.993013 3.016752 3.054104 3.078327 3.120507 3.171834 3.174479 3.394637 3.443745 3.757075 3.819605 39.535043 136.955185 136.955469 28.755923 28.752213 28.745700 28.748574 15.743568 15.743478 15.736050 15.736231 15.735229 15.735855 21.653613 21.654033 20.542083 20.541946 20.552963 20.552703 20.552492 20.553556 1.435755 1.927443 1.943461 1.959944 2.660182 2.742862 3.342149 3.383236 3.132786 3.148481 1.779302 1.567620 1.416828 1.465653 1.593230 1.720363 1.538640 1.713021 1.431593 1.215013 2.013834 2.100813 1.264633 1.913425 1.982726 2.168892 1.416416 1.277209 1.304535 1.179898 1.215769 1.456991 2.028628 1.443635 1.977603 1.492356 1.654781 2.280033 2.152611 2.260560 2.315501 2.352298 2.195695 2.125529 2.203427 2.463579 2.620238 2.693166 2.689518 2.038801 1.343200 0.834319 0.748026 0.745838 1.014166 0.943963 1.088728 1.047314 0.857305 0.921439 1.022433 1.175889 1.100473 1.137335 0.966435 0.983878 0.986591 1.057759 1.511956 1.360210 1.375315 1.508655 1.428520 1.503563 1.597508 2.121864 1.577650 1.642555 1.578422 1.513246 1.696511 1.591050 1.357357 1.853355 1.663162 1.621322 2.046005 1.710645 2.305321 1.844514 1.923731 1.951520 2.011022 2.212001 2.354049 2.582285 2.353913 2.568757 2.105176 2.185683 2.242727 2.405600 2.416544 2.368142 2.527907 2.348428 2.346481 2.606645 2.351305 2.310631 2.493432 2.311210 2.450559 2.408636 2.394071 2.381168 2.545620 2.423355 2.449747 2.565494 2.646581 2.248083 2.558586 2.630963 2.442227 2.559022 2.632544 2.505436 2.404747 3.020959 3.874014 3.042427 3.162938 3.600263 3.289913 2.881731 2.803792 2.663044 3.176436 3.335759 3.727494 3.658486 3.926828 3.372311 3.474868 3.174918 2.891351 2.878963 3.194189 3.214161 2.795431 3.019128 2.985932 2.919883 3.024222 3.267119 2.765626 2.955038 2.937616 2.802506 2.936314 3.028536 2.840627 2.621532 3.057797 2.915342 2.579244 2.458563 2.464724 2.360147 3.322421 3.498213 3.320018 3.507330 2.700349 4.033117 3.102006 3.180615 3.533836 2.835144 2.803369 3.001894 3.129837 2.848224 3.006891 3.022602 3.242653 3.011946 2.837271 3.107237 2.966867 3.023406 3.086133 3.195591 3.435618 3.349136 3.377308 3.420456 3.352167 3.075834 3.173347 3.213160 3.332006 3.188507 3.202945 3.572716 3.372402 3.615253 3.660086 3.906820 3.672191 3.598818 3.856882 3.686045 3.590426 3.752252 3.762903 3.670252 3.761541 4.128024 3.968629 4.208527 4.143942 4.255299 4.090838 4.272209 4.285692 4.516733 4.538285 4.556522 4.529294 4.592271 4.496584 4.589233 4.587649 4.564744 4.552384 4.597631 4.932836 4.643436 4.634625 4.644959 4.608911 4.634033 4.660716 4.658642 4.631647 4.704415 4.730277 4.788976 4.888977 5.143078 5.262176 5.317982 5.837855 5.828499 8.633282 1.473684449146D+03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C H H H C H H H C H H H C H H H O H O H Mo Cl O O Cl 13 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 17 1 17 1 95 35 17 17 35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 PT240.700S Thu Jun 9 19:33:01 2022 -101.49600 -101.49570 -19.18449 -19.18373 -19.18120 -19.12076 -10.25521 -10.23970 -10.18202 -10.17598 -10.17361 -10.17114 -9.47239 -9.47215 -7.23445 -7.23425 -7.23006 -7.22986 -7.22913 -7.22878 -2.71624 -1.72945 -1.72016 -1.70494 -1.06547 -1.01607 -0.94265 -0.93781 -0.82423 -0.81768 -0.81296 -0.76156 -0.70732 -0.69112 -0.63190 -0.58213 -0.55050 -0.50319 -0.48909 -0.47679 -0.46550 -0.45291 -0.45146 -0.44590 -0.43589 -0.43289 -0.41890 -0.41497 -0.40535 -0.40386 -0.39215 -0.38645 -0.38258 -0.38024 -0.37611 -0.36562 -0.35553 -0.35086 -0.34563 -0.34107 -0.33707 -0.33269 -0.33202 -0.30896 -0.27526 -0.12171 -0.11860 -0.10354 -0.05170 0.00488 0.02231 0.05282 0.06467 0.06907 0.08797 0.09278 0.09945 0.10578 0.11464 0.12092 0.12918 0.13551 0.14485 0.14720 0.16437 0.16920 0.17947 0.18817 0.19468 0.20290 0.21580 0.22044 0.23085 0.24115 0.25569 0.26420 0.28564 0.29033 0.32766 0.32960 0.36118 0.37723 0.39708 0.40460 0.41617 0.43885 0.45693 0.46616 0.48040 0.48225 0.50560 0.54864 0.55572 0.56098 0.57537 0.59444 0.60548 0.61745 0.62438 0.63150 0.65757 0.66081 0.66574 0.66720 0.67903 0.67952 0.68682 0.68823 0.69816 0.70084 0.70352 0.71025 0.71650 0.72190 0.72527 0.73696 0.73868 0.74362 0.75113 0.76163 0.77493 0.77883 0.78519 0.80519 0.80890 0.81427 0.81670 0.83565 0.84739 0.91073 0.93163 0.94209 0.95847 0.97585 0.98677 1.00010 1.00145 1.02895 1.05736 1.06196 1.08844 1.09692 1.10635 1.12892 1.14593 1.15346 1.17629 1.18090 1.21524 1.22229 1.23568 1.26339 1.27086 1.28682 1.29344 1.30665 1.32026 1.33441 1.34242 1.37977 1.40444 1.41393 1.42267 1.45557 1.49387 1.51269 1.52699 1.53016 1.53803 1.54025 1.54854 1.55532 1.56787 1.58632 1.60280 1.62859 1.65912 1.67098 1.68190 1.70981 1.72386 1.74068 1.74096 1.75842 1.79274 1.80379 1.81492 1.82064 1.82918 1.83766 1.84371 1.84989 1.85833 1.86896 1.87745 1.91109 1.93718 1.96506 1.96912 1.99122 2.03904 2.06141 2.10590 2.12118 2.13689 2.18056 2.19155 2.20250 2.22843 2.24789 2.27297 2.31099 2.37946 2.39534 2.40641 2.43004 2.46860 2.47562 2.49650 2.53251 2.54445 2.57308 2.57834 2.59044 2.61209 2.61855 2.62327 2.68886 2.72811 2.77126 2.79006 2.80199 2.80496 2.80886 2.82495 2.83402 2.84599 2.88401 2.90193 2.91314 2.91770 2.92636 2.94961 2.96209 2.97786 2.99301 3.01675 3.05410 3.07833 3.12051 3.17183 3.17448 3.39464 3.44375 3.75707 3.81961 39.53504 -101.49600 -101.49570 -19.18449 -19.18373 -19.18120 -19.12076 -10.25521 -10.23970 -10.18202 -10.17598 -10.17361 -10.17114 -9.47239 -9.47215 -7.23445 -7.23425 -7.23006 -7.22986 -7.22913 -7.22878 -2.71624 -1.72945 -1.72016 -1.70494 -1.06547 -1.01607 -0.94265 -0.93781 -0.82423 -0.81768 -0.81296 -0.76156 -0.70732 -0.69112 -0.63190 -0.58213 -0.55050 -0.50319 -0.48909 -0.47679 -0.46550 -0.45291 -0.45146 -0.44590 -0.43589 -0.43289 -0.41890 -0.41497 -0.40535 -0.40386 -0.39215 -0.38645 -0.38258 -0.38024 -0.37611 -0.36562 -0.35553 -0.35086 -0.34563 -0.34107 -0.33707 -0.33269 -0.33202 -0.30896 -0.27526 -0.12171 -0.11860 -0.10354 -0.05170 0.00488 0.02231 0.05282 0.06467 0.06907 0.08797 0.09278 0.09945 0.10578 0.11464 0.12092 0.12918 0.13551 0.14485 0.14720 0.16437 0.16920 0.17947 0.18817 0.19468 0.20290 0.21580 0.22044 0.23085 0.24115 0.25569 0.26420 0.28564 0.29033 0.32766 0.32960 0.36118 0.37723 0.39708 0.40460 0.41617 0.43885 0.45693 0.46616 0.48040 0.48225 0.50560 0.54864 0.55572 0.56098 0.57537 0.59444 0.60548 0.61745 0.62438 0.63150 0.65757 0.66081 0.66574 0.66720 0.67903 0.67952 0.68682 0.68823 0.69816 0.70084 0.70352 0.71025 0.71650 0.72190 0.72527 0.73696 0.73868 0.74362 0.75113 0.76163 0.77493 0.77883 0.78519 0.80519 0.80890 0.81427 0.81670 0.83565 0.84739 0.91073 0.93163 0.94209 0.95847 0.97585 0.98677 1.00010 1.00145 1.02895 1.05736 1.06196 1.08844 1.09692 1.10635 1.12892 1.14593 1.15346 1.17629 1.18090 1.21524 1.22229 1.23568 1.26339 1.27086 1.28682 1.29344 1.30665 1.32026 1.33441 1.34242 1.37977 1.40444 1.41393 1.42267 1.45557 1.49387 1.51269 1.52699 1.53016 1.53803 1.54025 1.54854 1.55532 1.56787 1.58632 1.60280 1.62859 1.65912 1.67098 1.68190 1.70981 1.72386 1.74068 1.74096 1.75842 1.79274 1.80379 1.81492 1.82064 1.82918 1.83766 1.84371 1.84989 1.85833 1.86896 1.87745 1.91109 1.93718 1.96506 1.96912 1.99122 2.03904 2.06141 2.10590 2.12118 2.13689 2.18056 2.19155 2.20250 2.22843 2.24789 2.27297 2.31099 2.37946 2.39534 2.40641 2.43004 2.46860 2.47562 2.49650 2.53251 2.54445 2.57308 2.57834 2.59044 2.61209 2.61855 2.62327 2.68886 2.72811 2.77126 2.79006 2.80199 2.80496 2.80886 2.82495 2.83402 2.84599 2.88401 2.90193 2.91314 2.91770 2.92636 2.94961 2.96209 2.97786 2.99301 3.01675 3.05410 3.07833 3.12051 3.17183 3.17448 3.39464 3.44375 3.75707 3.81961 39.53504 1-A. 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 19 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 20 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 21 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 22 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 23 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 24 Cl 35 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 25 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 26 O 17 4.3732 2.6313 0.6361 5.1433 -114.0371 -113.4975 -108.1338 6.2713 3.8711 -1.1259 -2.1477 -1.6080 3.7557 6.2713 3.8711 -1.1259 -23.9962 -5.9036 4.7862 -25.4648 17.4315 7.1392 -15.9886 0.0039 8.7556 -4.3661 -3542.5977 -1134.3440 -660.6915 22.6685 -4.1720 23.1049 -5.1169 -5.4770 6.8148 -793.1321 -684.7497 -293.8040 -10.8854 -3.8110 -0.3678 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C203-43 UVIQOSKI 2022-06-09T00:00:00.000 0 cis-2-s wfx 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1525.8646841 S2=0. S2-1=0. S2A=0. RMSD=7.363e-09 Dipole=1.7497527,0.9270002,0.4167142 Quadrupole=-1.3265891,-1.024152,2.3507412,4.1024095,3.6172431,-1.5904578 PG=C01 [X(C6H14Cl2Mo1O4)] 0 3.1432805847 -0.4090379883 0.0914446776 0 2.0715074054 0.7181003218 -0.1355653624 0 3.3634681831 -0.7011337103 1.5840692261 0 2.4319736304 -1.0024429711 2.0908300968 0 4.0542043147 -1.551778943 1.672647906 0 3.7995916981 0.1490784928 2.1286111657 0 4.481994681 -0.0706682395 -0.559563774 0 5.1635231524 -0.9236880586 -0.4273029041 0 4.3713126114 0.0988999003 -1.6391110254 0 4.9498208205 0.8128804828 -0.1031627273 0 2.4121161926 2.0473450522 0.5292731858 0 3.3374045217 2.4700777469 0.113360731 0 1.5991790028 2.7665505601 0.3548556946 0 2.5465168728 1.9447342053 1.6168795624 0 1.7697524169 0.9148843839 -1.6150546532 0 1.5887870402 -0.0464308535 -2.1112129962 0 0.888573989 1.5608803977 -1.7350000707 0 2.6144412053 1.4096290586 -2.1126903488 0 2.6883301035 -1.5891469813 -0.5464947857 0 1.7609434492 -1.7179010113 -0.2979582325 0 0.8379376291 0.2168991699 0.4669633943 0 0.9470933035 0.2030650316 1.4286015226 0 -1.5750600216 -0.0606031356 0.1588658484 0 -0.785390103 -1.726906511 -1.2376682395 0 -3.2082115103 -0.2811415822 -0.099849173 0 -1.3835191929 -0.469668538 1.7679089224 0 -1.4835529803 2.2291027198 -0.1244136409