Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 17-May-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 24 24 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 282.4861999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;4;5;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4353,2.1473,4.8552;-3.5952,-.109,1.4568;4.2329,5.4004,1;2.1933,.0982,2.6054;1.2363,-.8553,.121;.8453,.0083,2.3313;2.7102,1.3319,2.2744;.373,-.4415,1.0759;-.0985,.3313,3.3315;2.8122,2.3832,3.22;3.1982,1.5474,.9667;-1.0089,-.4798,.806;-1.477,.2992,3.0636;3.2715,3.6553,2.8189;3.6738,2.8094,.5719;-1.9364,-.0926,1.7925;3.6921,3.8735,1.4922;2.017,-1.2295,.5358;.2432,.6105,4.3282;3.2081,.726,.2502;-1.3622,-.8105,-.1707;-2.1889,.5778,3.8406;3.3017,4.474,3.5379;4.0282,2.9627,-.4474; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** 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 1 2 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 10 16 17 6 7 8 18 8 9 10 11 12 13 19 14 15 20 16 21 16 22 17 23 17 24 1.6945 1.6925 1.6929 1.3785 1.378 1.3522 0.96 1.4147 1.4126 1.4176 1.4123 1.4085 1.4047 1.09 1.4108 1.4052 1.09 1.4083 1.09 1.4072 1.09 1.4088 1.09 1.407 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 8 4 4 8 4 4 10 5 5 6 6 6 13 1 1 7 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 2 2 12 3 3 14 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 18 8 9 9 10 11 11 6 12 12 13 19 19 7 14 14 15 20 20 16 21 21 16 22 22 17 23 23 17 24 24 12 13 13 14 15 15 112.1758 109.4706 121.5759 119.8429 118.5536 122.052 119.2498 118.6606 120.7189 118.8652 120.412 121.0235 119.7732 119.2032 121.6305 118.1833 120.1633 120.9379 119.787 119.275 120.2926 119.8632 119.8442 119.9339 119.9437 120.1224 120.3062 119.9173 119.7764 119.9904 119.94 120.0696 120.255 120.1185 119.6249 120.5891 119.7421 119.6662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 7 6 6 18 18 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 5 5 6 6 6 6 19 19 1 1 7 7 7 7 20 20 8 8 21 21 9 9 22 22 10 10 23 23 11 11 24 24 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 9 10 11 6 12 5 12 5 12 13 19 13 19 1 14 1 14 15 20 15 20 16 21 16 21 16 22 16 22 17 23 17 23 17 24 17 24 2 13 2 13 2 12 2 12 3 15 3 15 3 14 3 14 89.9347 -92.0053 93.7288 -88.5356 30.0901 -149.1941 2.9452 -177.7817 -175.139 4.1341 177.47 -2.5293 -4.4116 175.5891 5.6507 -176.1243 -172.0978 6.1272 176.9313 -3.0691 -5.2558 174.7437 178.1571 -1.842 -1.1294 178.8716 1.65 -178.3507 -178.3507 1.6486 175.2577 -4.742 -3.0277 176.9726 1.2269 -178.773 -178.7726 1.2274 178.7603 -1.7024 -1.2407 178.2967 -179.0137 1.4483 0.9869 -178.551 179.5065 -1.0806 -0.4939 178.9191 -178.5944 1.9876 1.4055 -178.0124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 24 1.00e+00 60 F Berny optimization. local minimum Step number 18 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00921 0.01189 0.01875 0.01927 0.01943 0.01958 0.01964 0.01966 0.01978 0.01980 0.01986 0.01995 0.02003 0.02007 0.02014 0.02021 0.02142 0.02182 0.02377 0.02624 0.14137 0.15385 0.15661 0.15999 0.16013 0.16020 0.16406 0.17697 0.19686 0.22435 0.22765 0.23796 0.24310 0.24669 0.24851 0.25028 0.25169 0.25358 0.27569 0.30028 0.31868 0.33179 0.34806 0.34815 0.34820 0.34846 0.34907 0.35416 0.36646 0.39734 0.40354 0.40673 0.40825 0.41217 0.43540 0.43912 0.44190 0.44258 0.44385 0.45057 0.48357 0.50756 0.53227 0.55540 0.55751 -8.00656805e-12 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 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 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 3.31160 3.33296 3.32637 2.63111 2.60077 2.56164 1.83536 2.65274 2.62788 2.65044 2.63874 2.64100 2.63712 2.04970 2.63165 2.63340 2.04736 2.63092 2.04702 2.63574 2.04651 2.63301 2.04627 2.63184 2.04753 2.09975 1.88515 2.02115 2.14567 2.11310 2.04219 2.16059 2.07978 2.12049 2.08052 2.08217 2.09341 2.08872 2.10105 2.09149 2.08158 2.11011 2.10325 2.08839 2.09155 2.07429 2.08525 2.12365 2.06902 2.10556 2.10857 2.07426 2.09553 2.11339 2.08315 2.09569 2.10434 2.07045 2.07852 2.13420 2.07796 2.08944 2.11579 2.13805 -1.08956 2.82392 -0.35597 0.03926 -3.09766 -0.06545 3.07147 -3.12275 0.01416 -3.07263 0.07146 -0.02147 3.12262 -0.02944 3.10945 -3.13458 0.00431 -3.11092 0.03025 -0.00841 3.13276 3.13735 -0.00600 0.00032 3.14016 0.01394 -3.13649 -3.13016 0.00259 3.14129 -0.00412 0.00239 3.14016 0.00574 -3.14142 -3.13542 0.00060 3.13800 -0.00762 -0.00180 3.13577 3.13805 0.00051 0.00532 -3.13223 3.13650 -0.00515 -0.00123 3.14030 -3.14052 0.00113 0.00667 -3.13486 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00002 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 0.00001 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 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00002 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 0.00001 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 3.31160 3.33296 3.32637 2.63111 2.60076 2.56164 1.83536 2.65274 2.62788 2.65044 2.63874 2.64100 2.63712 2.04970 2.63165 2.63340 2.04736 2.63092 2.04702 2.63574 2.04651 2.63301 2.04627 2.63184 2.04753 2.09975 1.88515 2.02115 2.14567 2.11310 2.04219 2.16059 2.07978 2.12049 2.08052 2.08217 2.09341 2.08872 2.10105 2.09149 2.08158 2.11011 2.10325 2.08839 2.09155 2.07429 2.08525 2.12365 2.06902 2.10556 2.10857 2.07426 2.09553 2.11339 2.08315 2.09569 2.10434 2.07045 2.07852 2.13420 2.07796 2.08944 2.11579 2.13804 -1.08957 2.82395 -0.35595 0.03927 -3.09766 -0.06545 3.07147 -3.12275 0.01416 -3.07263 0.07146 -0.02147 3.12262 -0.02944 3.10945 -3.13458 0.00431 -3.11092 0.03024 -0.00841 3.13276 3.13734 -0.00600 0.00032 3.14016 0.01394 -3.13649 -3.13016 0.00259 3.14129 -0.00412 0.00239 3.14016 0.00575 -3.14142 -3.13542 0.00060 3.13800 -0.00762 -0.00180 3.13577 3.13805 0.00051 0.00532 -3.13223 3.13650 -0.00515 -0.00123 3.14030 -3.14052 0.00113 0.00668 -3.13486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000038 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.221020e-12 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 1 2 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 10 16 17 6 7 8 18 8 9 10 11 12 13 19 14 15 20 16 21 16 22 17 23 17 24 1.7524 1.7637 1.7602 1.3923 1.3763 1.3556 0.9712 1.4038 1.3906 1.4026 1.3964 1.3976 1.3955 1.0847 1.3926 1.3935 1.0834 1.3922 1.0832 1.3948 1.083 1.3933 1.0828 1.3927 1.0835 -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 6 8 4 4 8 4 4 10 5 5 6 6 6 13 1 1 7 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 2 2 12 3 3 14 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 18 8 9 9 10 11 11 6 12 12 13 19 19 7 14 14 15 20 20 16 21 21 16 22 22 17 23 23 17 24 24 12 13 13 14 15 15 120.3069 108.0109 115.8032 122.938 121.0717 117.0091 123.7926 119.1626 121.4949 119.2048 119.2998 119.9436 119.6746 120.3816 119.8334 119.2659 120.9005 120.5073 119.6557 119.837 118.848 119.4759 121.676 118.546 120.6397 120.8124 118.8463 120.0652 121.0882 119.3555 120.0741 120.5696 118.6283 119.0905 122.2808 119.0581 119.7161 121.2259 -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 7 7 6 6 18 18 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 5 5 6 6 6 6 19 19 1 1 7 7 7 7 20 20 8 8 21 21 9 9 22 22 10 10 23 23 11 11 24 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 8 9 10 11 6 12 5 12 5 12 13 19 13 19 1 14 1 14 15 20 15 20 16 21 16 21 16 22 16 22 17 23 17 23 17 24 17 24 2 13 2 13 2 12 2 12 3 15 3 15 3 14 3 122.5015 -62.4273 161.7989 -20.3955 2.2497 -177.4828 -3.7498 175.9824 -178.9206 0.8116 -176.0486 4.0943 -1.2299 178.913 -1.6869 178.1583 -179.5985 0.2467 -178.2427 1.733 -0.4816 179.494 179.7567 -0.3439 0.0183 179.9177 0.7988 -179.7079 -179.3452 0.1482 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3.410761 6.784205 6.259015 2.150080 3.881098 8.069131 7.629256 1.082841 3.411708 8.410501 2.161484 5.932495 5.764680 4.964496 8.903510 8.201556 0.000000 5.623272 8.069286 2.878669 4.591353 6.148262 4.938780 3.403018 5.765290 5.080318 3.870862 2.151559 6.587116 5.988926 3.408954 1.083507 6.661972 2.156047 5.766889 4.821702 2.475537 7.375478 6.420365 4.307703 0.000000 0.6637417 0.1484949 0.1315735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.007162285 -0.004610840 0.026440425 -0.030183606 -0.000900059 -0.006781325 0.009281152 0.027332346 -0.007009279 0.009220879 -0.007184060 0.001830354 -0.003646392 -0.001642097 -0.015050575 -0.038752445 -0.000197814 0.009594699 0.015389316 0.018978216 -0.011305681 -0.005393875 0.001575220 0.013300702 -0.001495982 -0.002618149 -0.008411956 0.008745386 0.006672712 -0.035179777 0.000698980 0.009242920 0.005565468 -0.002105950 0.002572421 0.003850868 0.002527342 -0.001623344 -0.001022500 0.001848229 -0.002346756 -0.006333075 -0.001291489 -0.004126807 0.004389697 0.046241108 0.001754811 0.008146347 -0.014720894 -0.039416683 0.012627101 0.008162323 -0.001059545 0.004779191 -0.000288925 -0.000230319 -0.005683502 -0.002953189 0.004139101 0.003712601 0.003839813 0.000249667 0.003116000 0.002661405 -0.001426735 -0.002747253 0.000486313 -0.004402708 -0.001749892 -0.001107213 -0.000731496 0.003921362 0.046241108 0.012682541 4 -1992.53410671 PT10971.100S 2019-05-17T16:25:29.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl O O C C C C C C C C C C C C H H H H H H H 0.019723 -0.006060 0.006403 -0.577668 -0.571159 0.232086 0.297780 0.342238 -0.101069 -0.107519 -0.080650 -0.116156 -0.104424 -0.082739 -0.097756 -0.102873 -0.087972 0.349361 0.129360 0.125675 0.128056 0.123760 0.145374 0.136229 -0.00000 -10.28230 -10.27160 -10.26951 -10.26536 -10.26479 -10.26315 -10.22338 -10.21803 -10.21627 -10.21379 -10.20924 -10.20786 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0.65528 0.68931 0.71291 0.72055 0.73239 0.74369 0.74508 0.76265 0.77982 0.79825 0.81183 0.82048 0.82563 0.82979 0.84208 0.85130 0.85791 0.86199 0.86461 0.86497 0.87087 0.87791 0.87956 0.90586 0.90855 0.91927 0.92244 0.93760 0.95741 0.95808 0.97781 0.99278 1.00420 1.01195 1.01219 1.02164 1.05735 1.07109 1.08604 1.10277 1.11060 1.12118 1.13318 1.16020 1.19235 1.19744 1.20547 1.21872 1.24906 1.27857 1.29882 1.33207 1.33684 1.34109 1.34735 1.35070 1.35830 1.36765 1.38513 1.39799 1.42036 1.43149 1.45690 1.46496 1.48730 1.52679 1.54238 1.56810 1.63065 1.67854 1.71068 1.72982 1.75016 1.77671 1.77975 1.80087 1.82146 1.84706 1.85094 1.86272 1.87756 1.89317 1.90068 1.91660 1.92684 1.93167 1.94638 1.97780 2.00372 2.00543 2.01849 2.04285 2.04944 2.05066 2.06329 2.07374 2.11049 2.15412 2.23355 2.25029 2.25624 2.26956 2.27473 2.30074 2.33095 2.35129 2.35705 2.37297 2.38307 2.41546 2.42974 2.44450 2.45316 2.46423 2.47524 2.50345 2.52585 2.53530 2.55581 2.56327 2.57559 2.58614 2.61200 2.62858 2.63508 2.66142 2.67479 2.68650 2.70710 2.71994 2.73847 2.76289 2.78283 2.81410 2.86781 2.93429 2.95561 3.02179 3.04201 3.10580 3.17175 3.18430 3.25033 3.28241 3.29285 3.34492 3.39976 3.41759 3.49308 3.69193 3.73449 4.03070 4.06662 4.07055 4.07592 4.13204 4.16718 4.23077 4.27042 4.27399 4.29378 4.38592 4.40734 4.41864 4.45936 4.66255 4.75780 4.97209 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl O O C C C C C C C C C C C C H H H H H H H -0.000936 -0.038216 -0.027154 -0.593923 -0.569801 0.268343 0.357238 0.316171 -0.099334 -0.146841 -0.100942 -0.100652 -0.095687 -0.063542 -0.084735 -0.105099 -0.097724 0.351187 0.136601 0.141004 0.133881 0.130615 0.149383 0.140162 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3613 1.5026 -0.4099 1.5989 -125.1944 -119.9440 -119.6240 -7.5665 -2.4842 2.1815 -3.6070 1.6435 1.9635 -7.5665 -2.4842 2.1815 -524.6151 -486.5483 -726.6964 -209.2993 -172.6367 -239.2636 -186.8139 -141.7429 -241.9391 -12.9948 -7057.4536 -4750.2643 -3930.8139 -2371.5303 -1465.6249 -2414.3426 -1032.0876 -1578.0688 -944.2625 -2057.9521 -1796.0546 -1363.7601 -295.9324 -535.6446 -750.3296 0 -1992.5341067 3.116E-9 1.626E-6 -2.6816895,1.2218902,1.4597993,-5.6255013,-1.8469684,1.6219054 C01 [X(C12H7Cl3O2)] 0.1421557 0.591183 -0.1612671 -0.000002366 0.000002134 0.000002360 0.000000190 0.000000872 -0.000001068 0.000002333 -0.000002147 -0.000002512 -0.000000963 0.000001490 0.000001244 -0.000001372 -0.000000457 0.000004268 -0.000000219 0.000000312 0.000000732 -0.000000582 -0.000000949 0.000001174 0.000000574 -0.000000639 0.000001928 -0.000000932 0.000001812 -0.000001382 -0.000000511 0.000001061 0.000000940 0.000001006 -0.000001109 -0.000000934 -0.000000892 0.000000048 0.000001511 -0.000000249 0.000002084 -0.000001497 0.000000163 -0.000000144 -0.000000011 0.000001834 -0.000001495 -0.000001871 -0.000000530 0.000000128 -0.000000758 0.000001156 -0.000001730 -0.000001297 -0.000001041 -0.000000774 0.000004161 -0.000000703 0.000002416 -0.000002231 0.000001470 -0.000001718 -0.000001353 -0.000000310 -0.000000907 0.000002537 -0.000000493 0.000002272 -0.000003437 -0.000000304 0.000000378 0.000000333 0.000002740 -0.000002937 -0.000002837 282.4861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;4;5;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1051,1.0401,4.5004;-3.5464,-.9875,.8907;4.8994,5.3777,1.3276;1.8859,.4709,2.6988;1.4768,-1.7673,1.2068;.5938,.2164,2.2469;2.5284,1.6357,2.3457;.4251,-.9695,1.5149;-.4942,1.0169,2.5772;3.6324,2.0151,3.1231;2.1692,2.4182,1.2464;-.8567,-1.3398,1.0987;-1.7759,.6581,2.1577;4.3651,3.1585,2.8149;2.8911,3.5674,.93;-1.9321,-.5175,1.4236;3.9818,3.927,1.7177;2.2738,-1.3808,1.6052;-.3399,1.9194,3.1587;1.3228,2.128,.6355;-.99,-2.2536,.5326;-2.6305,1.2757,2.4045;5.2143,3.4395,3.4251;2.6061,4.1695,.0754; Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.4861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;4;5;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1051,1.0401,4.5004;-3.5464,-.9875,.8907;4.8994,5.3777,1.3276;1.8859,.4709,2.6988;1.4768,-1.7673,1.2068;.5938,.2164,2.2469;2.5284,1.6357,2.3457;.4251,-.9695,1.5149;-.4942,1.0169,2.5772;3.6324,2.0151,3.1231;2.1692,2.4182,1.2464;-.8567,-1.3398,1.0987;-1.7759,.6581,2.1577;4.3651,3.1585,2.8149;2.8911,3.5674,.93;-1.9321,-.5175,1.4236;3.9818,3.927,1.7177;2.2738,-1.3808,1.6052;-.3399,1.9194,3.1587;1.3228,2.128,.6355;-.99,-2.2536,.5326;-2.6305,1.2757,2.4045;5.2143,3.4395,3.4251;2.6061,4.1695,.0754; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). 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 1 2 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 10 16 17 6 7 8 18 8 9 10 11 12 13 19 14 15 20 16 21 16 22 17 23 17 24 1.7524 1.7637 1.7602 1.3923 1.3763 1.3556 0.9712 1.4038 1.3906 1.4026 1.3964 1.3976 1.3955 1.0847 1.3926 1.3935 1.0834 1.3922 1.0832 1.3948 1.083 1.3933 1.0828 1.3927 1.0835 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 6 8 4 4 8 4 4 10 5 5 6 6 6 13 1 1 7 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 2 2 12 3 3 14 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 18 8 9 9 10 11 11 6 12 12 13 19 19 7 14 14 15 20 20 16 21 21 16 22 22 17 23 23 17 24 24 12 13 13 14 15 15 120.3069 108.0109 115.8032 122.938 121.0717 117.0091 123.7926 119.1626 121.4949 119.2048 119.2998 119.9436 119.6746 120.3816 119.8334 119.2659 120.9005 120.5073 119.6557 119.837 118.848 119.4759 121.676 118.546 120.6397 120.8124 118.8463 120.0652 121.0882 119.3555 120.0741 120.5696 118.6283 119.0905 122.2808 119.0581 119.7161 121.2259 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 7 7 6 6 18 18 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 5 5 6 6 6 6 19 19 1 1 7 7 7 7 20 20 8 8 21 21 9 9 22 22 10 10 23 23 11 11 24 24 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 9 10 11 6 12 5 12 5 12 13 19 13 19 1 14 1 14 15 20 15 20 16 21 16 21 16 22 16 22 17 23 17 23 17 24 17 24 2 13 2 13 2 12 2 12 3 15 3 15 3 14 3 14 122.5015 -62.4273 161.7989 -20.3955 2.2497 -177.4828 -3.7498 175.9824 -178.9206 0.8116 -176.0486 4.0943 -1.2299 178.913 -1.6869 178.1583 -179.5985 0.2467 -178.2427 1.733 -0.4816 179.494 179.7567 -0.3439 0.0183 179.9177 0.7988 -179.7079 -179.3452 0.1482 179.9829 -0.236 0.1368 179.9179 0.3291 -179.9902 -179.6465 0.0342 179.7943 -0.4366 -0.1029 179.6663 179.7972 0.0291 0.3048 -179.4634 179.7082 -0.2952 -0.0706 179.9261 -179.9385 0.0648 0.3824 -179.6142 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. 0.00172 0.00962 0.01243 0.01663 0.01708 0.01730 0.01757 0.01847 0.01932 0.02033 0.02167 0.02383 0.02401 0.02646 0.02715 0.02745 0.02871 0.02915 0.02957 0.03027 0.03146 0.10818 0.10981 0.11173 0.11425 0.11953 0.12179 0.15459 0.15575 0.15786 0.16677 0.17682 0.18071 0.18618 0.19027 0.19386 0.20360 0.21432 0.21761 0.22786 0.25096 0.25397 0.25909 0.26855 0.31985 0.33390 0.35175 0.36497 0.36713 0.36799 0.36909 0.37005 0.37016 0.39983 0.40587 0.42929 0.44108 0.46301 0.46798 0.47305 0.47759 0.47928 0.48889 0.51240 0.51999 0.52601 Angle between quadratic step and forces= 69.87 degrees. 1 2 0.00000762 0.00000000 0.00000000 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 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 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 3.31160 3.33296 3.32637 2.63111 2.60077 2.56164 1.83536 2.65274 2.62788 2.65044 2.63874 2.64100 2.63712 2.04970 2.63165 2.63340 2.04736 2.63092 2.04702 2.63574 2.04651 2.63301 2.04627 2.63184 2.04753 2.09975 1.88515 2.02115 2.14567 2.11310 2.04219 2.16059 2.07978 2.12049 2.08052 2.08217 2.09341 2.08872 2.10105 2.09149 2.08158 2.11011 2.10325 2.08839 2.09155 2.07429 2.08525 2.12365 2.06902 2.10556 2.10857 2.07426 2.09553 2.11339 2.08315 2.09569 2.10434 2.07045 2.07852 2.13420 2.07796 2.08944 2.11579 2.13805 -1.08956 2.82392 -0.35597 0.03926 -3.09766 -0.06545 3.07147 -3.12275 0.01416 -3.07263 0.07146 -0.02147 3.12262 -0.02944 3.10945 -3.13458 0.00431 -3.11092 0.03025 -0.00841 3.13276 3.13735 -0.00600 0.00032 3.14016 0.01394 -3.13649 -3.13016 0.00259 3.14129 -0.00412 0.00239 3.14016 0.00574 -3.14142 -3.13542 0.00060 3.13800 -0.00762 -0.00180 3.13577 3.13805 0.00051 0.00532 -3.13223 3.13650 -0.00515 -0.00123 3.14030 -3.14052 0.00113 0.00667 -3.13486 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 3.31160 3.33296 3.32637 2.63111 2.60076 2.56164 1.83536 2.65274 2.62788 2.65044 2.63874 2.64100 2.63712 2.04971 2.63165 2.63340 2.04736 2.63092 2.04702 2.63574 2.04651 2.63301 2.04627 2.63184 2.04753 2.09975 1.88515 2.02115 2.14567 2.11310 2.04219 2.16059 2.07978 2.12049 2.08052 2.08217 2.09341 2.08872 2.10106 2.09148 2.08158 2.11011 2.10325 2.08839 2.09155 2.07429 2.08525 2.12365 2.06902 2.10556 2.10857 2.07426 2.09553 2.11339 2.08315 2.09569 2.10434 2.07046 2.07852 2.13420 2.07795 2.08944 2.11579 2.13805 -1.08957 2.82394 -0.35596 0.03926 -3.09766 -0.06545 3.07147 -3.12275 0.01416 -3.07263 0.07146 -0.02146 3.12262 -0.02944 3.10945 -3.13458 0.00431 -3.11092 0.03024 -0.00841 3.13276 3.13734 -0.00600 0.00032 3.14016 0.01394 -3.13649 -3.13016 0.00259 3.14129 -0.00412 0.00239 3.14016 0.00575 -3.14142 -3.13542 0.00060 3.13800 -0.00762 -0.00180 3.13577 3.13805 0.00051 0.00532 -3.13223 3.13650 -0.00515 -0.00123 3.14030 -3.14052 0.00113 0.00668 -3.13486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000020 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.205656e-12 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 1 2 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 10 16 17 6 7 8 18 8 9 10 11 12 13 19 14 15 20 16 21 16 22 17 23 17 24 1.7524 1.7637 1.7602 1.3923 1.3763 1.3556 0.9712 1.4038 1.3906 1.4026 1.3964 1.3976 1.3955 1.0847 1.3926 1.3935 1.0834 1.3922 1.0832 1.3948 1.083 1.3933 1.0828 1.3927 1.0835 -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 6 8 4 4 8 4 4 10 5 5 6 6 6 13 1 1 7 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 2 2 12 3 3 14 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 18 8 9 9 10 11 11 6 12 12 13 19 19 7 14 14 15 20 20 16 21 21 16 22 22 17 23 23 17 24 24 12 13 13 14 15 15 120.3069 108.0109 115.8032 122.938 121.0717 117.0091 123.7926 119.1626 121.4949 119.2048 119.2998 119.9436 119.6746 120.3816 119.8334 119.2659 120.9005 120.5073 119.6557 119.837 118.848 119.4759 121.676 118.546 120.6397 120.8124 118.8463 120.0652 121.0882 119.3555 120.0741 120.5696 118.6283 119.0905 122.2808 119.0581 119.7161 121.2259 -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 7 7 6 6 18 18 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 5 5 6 6 6 6 19 19 1 1 7 7 7 7 20 20 8 8 21 21 9 9 22 22 10 10 23 23 11 11 24 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 8 9 10 11 6 12 5 12 5 12 13 19 13 19 1 14 1 14 15 20 15 20 16 21 16 21 16 22 16 22 17 23 17 23 17 24 17 24 2 13 2 13 2 12 2 12 3 15 3 15 3 14 3 122.5015 -62.4273 161.7989 -20.3955 2.2497 -177.4828 -3.7498 175.9824 -178.9206 0.8116 -176.0486 4.0943 -1.2299 178.913 -1.6869 178.1583 -179.5985 0.2467 -178.2427 1.733 -0.4816 179.494 179.7567 -0.3439 0.0183 179.9177 0.7988 -179.7079 -179.3452 0.1482 179.9829 -0.236 0.1368 179.9179 0.3291 -179.9902 -179.6465 0.0342 179.7943 -0.4366 -0.1029 179.6663 179.7972 0.0291 0.3048 -179.4634 179.7082 -0.2952 -0.0706 179.9261 -179.9385 0.0648 0.3824 -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 6-31G(d,p) (6D, 7F) 24 24 24 1.00e+00 60 F 0.000000 8.699803 0.000000 5.432554 10.584812 0.000000 2.914502 5.908191 5.919234 0.000000 5.063332 5.093166 7.923345 2.720890 0.000000 4.252746 4.519985 6.783918 1.392321 2.407559 0.000000 2.735621 6.775060 4.545398 1.376266 3.739414 2.401379 0.000000 5.147257 4.020259 7.767963 2.368678 1.355562 1.403767 3.449803 0.000000 4.985244 4.022211 7.047575 2.444972 3.676232 1.390614 3.093941 2.432975 0.000000 1.752424 8.095337 4.017020 2.369488 4.756587 3.638107 1.402554 4.666998 4.280542 0.000000 4.029361 6.662857 4.027295 2.445745 4.242541 2.886278 1.396363 3.819748 3.290646 2.413643 0.000000 6.469497 2.720664 8.849211 3.655256 2.374754 2.417414 4.676206 1.397555 2.805600 5.958591 4.826991 0.000000 6.341919 2.729135 8.217181 3.706290 4.167300 2.412165 4.417866 2.811804 1.395505 5.658855 4.414951 2.440864 0.000000 2.719637 9.136975 2.724377 3.658252 5.932253 4.816753 2.431593 5.852707 5.315618 1.392607 2.798270 7.102577 6.662996 0.000000 4.539776 7.886077 2.732857 3.705050 5.525931 4.270921 2.422273 5.196814 4.547347 2.787361 1.393533 6.176922 5.634837 2.427540 0.000000 6.952770 1.763729 9.023998 4.144988 3.637264 2.756263 5.038150 2.401875 2.398553 6.345586 5.046874 1.392223 1.394771 7.423231 6.339864 0.000000 4.011651 9.028368 1.760241 4.159335 6.241920 5.052458 2.785167 6.055387 5.407620 2.398543 2.405082 7.178677 6.635546 1.393327 1.392707 7.403775 0.000000 4.194826 5.877024 7.255909 2.185243 0.971231 2.405165 3.116461 1.896048 3.788847 3.960018 3.817330 3.171400 4.567456 5.142193 5.032097 4.297413 5.577033 0.000000 4.725622 4.886303 6.539330 2.695196 4.549993 2.145639 2.994792 3.410751 1.084657 3.973634 3.194002 3.890133 2.157541 4.877610 4.257058 3.388894 4.978428 4.487338 0.000000 4.884938 5.786277 4.881731 2.705638 3.939990 2.604269 2.149577 3.342738 2.882066 3.396383 1.083414 4.121909 3.752239 3.881671 2.148965 4.267878 3.387941 3.762525 3.029025 0.000000 7.249296 2.875125 9.672313 4.515184 2.603106 3.398283 5.549162 2.148579 3.888808 6.804347 5.684697 1.083235 3.425872 7.948405 7.007498 2.166920 8.020232 3.544652 4.973294 4.955636 0.000000 7.058088 2.872768 8.642065 4.597016 5.250173 3.397570 5.171785 3.894723 2.158856 6.347214 5.067932 3.419418 1.082964 7.256194 6.157443 2.160006 7.157134 5.634513 2.496000 4.414146 4.318747 0.000000 2.853787 10.137691 2.873196 4.518660 6.782411 5.755502 3.410761 6.784205 6.259015 2.150080 3.881098 8.069131 7.629256 1.082841 3.411708 8.410501 2.161484 5.932495 5.764680 4.964496 8.903510 8.201556 0.000000 5.623272 8.069286 2.878669 4.591353 6.148262 4.938780 3.403018 5.765290 5.080318 3.870862 2.151559 6.587116 5.988926 3.408954 1.083507 6.661972 2.156047 5.766889 4.821702 2.475537 7.375478 6.420365 4.307703 0.000000 0.6637417 0.1484949 0.1315735 1 -1992.53410671 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1064789661. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.23D-14 1.33D-09 XBig12= 2.15D+02 6.76D+00. AX will form 72 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. 72 vectors produced by pass 1 Test12= 2.23D-14 1.33D-09 XBig12= 2.42D+01 6.21D-01. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. 72 vectors produced by pass 2 Test12= 2.23D-14 1.33D-09 XBig12= 4.19D-01 7.78D-02. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. 72 vectors produced by pass 3 Test12= 2.23D-14 1.33D-09 XBig12= 3.09D-03 5.51D-03. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. 72 vectors produced by pass 4 Test12= 2.23D-14 1.33D-09 XBig12= 5.76D-06 2.56D-04. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. 64 vectors produced by pass 5 Test12= 2.23D-14 1.33D-09 XBig12= 8.26D-09 7.66D-06. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 4 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. 25 vectors produced by pass 6 Test12= 2.23D-14 1.33D-09 XBig12= 8.36D-12 2.13D-07. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 3 vectors produced by pass 7 Test12= 2.23D-14 1.33D-09 XBig12= 8.41D-15 8.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 452 with 75 vectors. Isotropic polarizability for W= 0.000000 212.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3975.900S 2019-05-17T16:32:17.000 -10.28230 -10.27160 -10.26951 -10.26536 -10.26480 -10.26315 -10.22338 -10.21803 -10.21627 -10.21379 -10.20924 -10.20786 -9.47983 -9.47632 -9.47356 -7.24398 -7.24030 -7.23745 -7.23413 -7.23364 -7.23059 -7.23031 -7.22790 -7.22756 -1.10832 -1.07153 -0.91468 -0.89739 -0.88119 -0.84530 -0.83475 -0.76893 -0.76626 -0.76028 -0.72315 -0.65542 -0.63777 -0.62796 -0.60624 -0.57379 -0.54458 -0.51698 -0.50972 -0.49900 -0.47990 -0.46818 -0.45629 -0.45022 -0.44251 -0.43812 -0.41842 -0.41562 -0.40471 -0.40280 -0.38755 -0.38072 -0.37607 -0.36850 -0.35852 -0.33093 -0.32820 -0.32244 -0.32211 -0.31814 -0.26965 -0.26051 -0.24528 -0.23044 -0.03269 -0.02506 -0.01667 -0.00630 0.00204 0.01924 0.04178 0.07984 0.11392 0.12236 0.13062 0.14433 0.14711 0.15330 0.16779 0.17370 0.17970 0.21397 0.23374 0.25413 0.26967 0.27207 0.28519 0.29614 0.30118 0.31335 0.33164 0.36131 0.39244 0.39325 0.39583 0.40112 0.40936 0.41742 0.42413 0.42759 0.43403 0.43942 0.44855 0.46442 0.49080 0.50552 0.50627 0.51173 0.52076 0.52574 0.55312 0.55478 0.56905 0.57515 0.57874 0.58532 0.58720 0.58929 0.59192 0.59827 0.60589 0.61566 0.62584 0.63334 0.64683 0.65528 0.68931 0.71291 0.72055 0.73239 0.74369 0.74508 0.76265 0.77982 0.79825 0.81183 0.82048 0.82563 0.82979 0.84208 0.85130 0.85791 0.86199 0.86461 0.86497 0.87087 0.87791 0.87956 0.90586 0.90855 0.91927 0.92244 0.93760 0.95741 0.95808 0.97781 0.99278 1.00420 1.01195 1.01219 1.02164 1.05735 1.07109 1.08604 1.10277 1.11060 1.12118 1.13318 1.16020 1.19235 1.19744 1.20547 1.21872 1.24906 1.27857 1.29882 1.33207 1.33684 1.34109 1.34735 1.35070 1.35830 1.36765 1.38513 1.39799 1.42036 1.43149 1.45690 1.46496 1.48730 1.52679 1.54238 1.56810 1.63065 1.67854 1.71068 1.72982 1.75016 1.77671 1.77975 1.80087 1.82146 1.84706 1.85094 1.86272 1.87756 1.89317 1.90068 1.91660 1.92684 1.93167 1.94638 1.97780 2.00372 2.00543 2.01849 2.04285 2.04944 2.05066 2.06329 2.07374 2.11049 2.15412 2.23355 2.25029 2.25624 2.26956 2.27473 2.30074 2.33095 2.35129 2.35705 2.37297 2.38307 2.41546 2.42974 2.44450 2.45316 2.46423 2.47524 2.50345 2.52585 2.53530 2.55581 2.56327 2.57559 2.58614 2.61200 2.62858 2.63508 2.66142 2.67479 2.68650 2.70710 2.71994 2.73847 2.76289 2.78283 2.81410 2.86781 2.93429 2.95561 3.02179 3.04201 3.10580 3.17175 3.18430 3.25033 3.28241 3.29285 3.34492 3.39976 3.41759 3.49308 3.69193 3.73449 4.03070 4.06662 4.07055 4.07592 4.13204 4.16718 4.23077 4.27042 4.27399 4.29378 4.38592 4.40734 4.41864 4.45936 4.66255 4.75780 4.97209 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl O O C C C C C C C C C C C C H H H H H H H -0.000936 -0.038216 -0.027154 -0.593924 -0.569801 0.268342 0.357238 0.316171 -0.099334 -0.146841 -0.100942 -0.100651 -0.095687 -0.063541 -0.084735 -0.105099 -0.097723 0.351187 0.136601 0.141004 0.133881 0.130615 0.149383 0.140162 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl O O C C C C C C C C C C C C -0.000936 -0.038216 -0.027154 -0.593924 -0.218614 0.268342 0.357238 0.316171 0.037268 -0.146841 0.040061 0.033229 0.034928 0.085842 0.055427 -0.105099 -0.097723 0.00000 257.878 54.870 222.721 42.835 -6.485 157.437 289.831 41.872 263.212 48.223 -5.703 195.800 -0.0025 -0.0018 0.0008 4.2935 5.0004 8.8088 19.6461 30.0124 41.2663 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5069 29.7505 41.2280 109.3994 128.0800 155.1428 173.9293 214.1950 219.5095 246.3761 275.8494 321.8598 354.6492 391.6131 394.5177 421.1876 448.8136 456.6746 471.6795 478.1954 545.8175 565.1633 577.4365 596.4427 657.5001 667.7068 697.1476 702.4482 746.2504 800.3386 817.1805 831.2248 861.2713 875.8014 882.3317 915.9892 942.6795 958.2161 1066.8706 1092.6126 1115.8224 1133.0536 1170.5038 1189.6676 1236.7502 1260.3693 1287.8947 1303.7654 1312.7561 1331.4624 1363.3406 1424.8661 1479.7601 1509.1537 1527.4688 1619.5252 1632.1045 1642.1313 1651.1524 3215.4567 3224.2220 3232.6202 3235.1422 3235.2634 3238.2218 3754.4244 8.6270 7.1605 14.8050 8.3991 9.0847 17.6724 5.9983 7.0546 8.9131 10.2048 7.6505 8.7427 7.5627 14.4105 7.5563 7.4112 2.3950 2.1807 4.7191 1.7752 6.0666 4.2716 5.8279 5.0551 6.4755 7.4297 5.2777 5.7585 4.8818 3.6503 1.6761 1.5871 1.3595 6.4764 1.3617 7.3767 1.2992 1.3022 3.9059 2.0221 2.6208 1.7137 1.3143 1.4711 2.5808 2.5404 1.5459 1.9600 2.4931 8.6973 4.9385 3.6736 3.2766 2.6033 3.1386 7.7693 6.5407 7.7093 6.6530 1.0902 1.0887 1.0926 1.0952 1.0950 1.0931 1.0651 0.0019 0.0037 0.0148 0.0592 0.0878 0.2506 0.1069 0.1907 0.2530 0.3650 0.3430 0.5336 0.5604 1.3021 0.6929 0.7746 0.2842 0.2679 0.6186 0.2392 1.0648 0.8039 1.1449 1.0595 1.6494 1.9516 1.5113 1.6741 1.6018 1.3776 0.6594 0.6461 0.5942 2.9268 0.6246 3.6466 0.6802 0.7045 2.6194 1.4223 1.9225 1.2963 1.0609 1.2267 2.3258 2.3777 1.5108 1.9629 2.5314 9.0843 5.4082 4.3944 4.2272 3.4934 4.3144 12.0063 10.2653 12.2485 10.6867 6.6410 6.6683 6.7269 6.7533 6.7529 6.7537 8.8457 2.0902 0.7959 0.2536 0.4434 0.0975 0.3889 0.2677 1.0198 0.7019 0.9410 11.7976 1.0578 15.6115 17.1243 1.9970 0.8360 52.6485 57.7761 0.6472 57.1127 6.7579 9.8581 13.5503 6.7913 18.1375 32.3675 10.8476 10.7603 47.5477 92.1905 32.1986 37.9874 30.1924 100.2137 21.9396 71.9641 3.0013 0.2942 110.3462 25.2935 93.7001 56.1261 4.0167 103.8379 395.2309 253.5664 113.6036 190.6323 68.6671 20.4873 43.0252 21.5100 3.8069 476.6381 378.1205 16.2898 13.7964 86.4432 61.7484 2.9833 1.7004 0.4232 0.3236 0.2240 0.4268 183.9488 -0.14 0.07 0.07 -0.05 0.07 0.17 -0.05 0.09 0.12 0.13 -0.11 -0.22 -0.07 -0.17 -0.07 0.09 -0.06 -0.14 0.09 -0.07 -0.13 -0.01 -0.10 -0.06 0.15 0.02 -0.13 -0.03 0.02 -0.00 0.17 -0.10 -0.19 -0.05 -0.06 0.04 0.11 0.06 -0.04 -0.07 0.06 0.07 0.13 -0.06 -0.11 0.01 0.02 0.05 0.01 0.02 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