Gaussian 16 GINC-GALILEO SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 19-May-2026 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:-1.993,2.648,1.055;4.996,-1.299,1.209;-4.975,-1.79,.395;-.004,1.164,-.641;1.987,.51,-2.467;1.158,.591,-.222;-1.184,.486,-.384;2.158,.264,-1.138;1.345,.334,1.136;-2.175,1.068,.386;-1.334,-.782,-.92;3.345,-.321,-.696;2.532,-.25,1.578;-3.354,.362,.628;-2.513,-1.488,-.678;3.532,-.578,.663;-3.522,-.917,.096;.583,.591,1.867;-.564,-1.237,-1.535;4.124,-.576,-1.41;2.665,-.443,2.64;-4.142,.807,1.232;-2.631,-2.483,-1.101;2.78,.218,-2.948; g16 /usr/local/g16/l1.exe "/home/sgervasoni/temp/triclosan_0/geom/Gau-9594.inp" -scrdir="/home/sgervasoni/temp/triclosan_0/geom/" NProcShared=48 Mem=54Gb 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 24 8 9 10 11 12 13 18 14 15 19 16 20 16 21 17 22 17 23 1.7254 1.7208 1.7213 1.3617 1.385 1.3624 0.9724 1.395 1.3947 1.3834 1.3848 1.3952 1.3948 1.0868 1.3954 1.3954 1.0854 1.3957 1.087 1.3946 1.0876 1.3954 1.088 1.394 1.0876 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 24 8 9 9 10 11 11 6 12 12 13 18 18 7 14 14 15 19 19 16 20 20 16 21 21 17 22 22 17 23 23 12 13 13 14 15 15 117.6436 109.0246 120.5524 119.4442 120.0033 120.5094 117.9514 121.5391 120.5478 119.4424 120.0098 119.9881 121.1549 118.8537 121.7023 119.0255 119.2721 119.1887 121.7562 119.0499 119.9789 119.9976 120.0236 120.0535 119.1981 120.7484 119.9582 120.0854 119.9564 120.042 119.1503 120.8077 120.0061 120.0274 119.9664 120.0192 119.9811 119.9998 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 24 24 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 5 5 6 6 6 6 18 18 1 1 7 7 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 11 11 23 23 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 18 13 18 1 14 1 14 15 19 15 19 16 20 16 20 16 21 16 21 17 22 17 22 17 23 17 23 2 13 2 13 2 12 2 12 3 15 3 15 3 14 3 14 120.0501 -60.0845 119.9947 -60.0003 -179.9269 0.0225 -0.1433 179.9076 179.9921 0.043 -179.8661 -0.5401 0.0 179.326 0.0474 179.9601 -179.9578 -0.0451 -179.96 -0.7906 0.045 179.2144 -179.9982 0.0325 -0.0485 179.9822 -0.0376 179.885 -179.379 0.5435 179.9752 -0.0999 0.0601 179.9849 -0.0601 179.8735 -179.2522 0.6814 -179.9782 0.011 -0.0089 179.9803 -179.9788 0.0321 0.0999 -179.8893 179.9314 -0.0761 0.0065 179.9989 -179.9314 0.0762 0.1361 -179.8563 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 26 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00616 0.01141 0.02100 0.02150 0.02151 0.02152 0.02158 0.02159 0.02161 0.02166 0.02170 0.02172 0.02190 0.02192 0.02228 0.02245 0.02274 0.02306 0.02369 0.02600 0.14113 0.14797 0.15959 0.16013 0.16035 0.16101 0.16734 0.17803 0.21637 0.22514 0.23025 0.23816 0.24224 0.24397 0.24887 0.24977 0.25164 0.25530 0.26799 0.28581 0.31016 0.33093 0.33565 0.35058 0.35096 0.35118 0.35263 0.35318 0.35454 0.41662 0.42318 0.42519 0.42832 0.43341 0.46109 0.46440 0.46634 0.46687 0.47869 0.48198 0.48957 0.50086 0.52959 0.53735 0.58171 -2.12363196e-10 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 3.31456 3.33189 3.32903 2.62413 2.58842 2.56369 1.82937 2.65864 2.62511 2.65261 2.63986 2.64190 2.63898 2.04957 2.63066 2.63369 2.04766 2.63482 2.04990 2.63058 2.04643 2.63336 2.04636 2.63101 2.04775 2.09075 1.91882 2.08910 2.08386 2.10666 2.04263 2.16595 2.07430 2.04978 2.15527 2.07813 2.10461 2.07240 2.10617 2.08915 2.08050 2.11354 2.10622 2.08611 2.09085 2.08104 2.09655 2.10557 2.06404 2.10867 2.11048 2.07430 2.09548 2.11341 2.08358 2.09561 2.10399 2.06913 2.08220 2.13185 2.07839 2.09037 2.11443 1.34437 -1.88724 -2.97935 0.18907 -3.12242 0.01885 -0.08035 3.06156 -3.13073 0.01118 -3.05675 0.07867 -0.00610 3.12931 0.02303 -3.11886 3.13926 -0.00263 3.11951 -0.01710 0.00520 -3.13141 3.13338 0.00030 -0.00855 3.14156 -0.00157 3.14082 -3.13686 0.00553 3.14003 0.00048 -0.00127 -3.14082 -0.00383 3.14096 3.13277 -0.00562 -3.13817 0.00096 -0.00514 3.13399 -3.13991 0.00417 0.00089 -3.13823 -3.13911 0.00271 0.00042 -3.14095 -3.14156 -0.00020 -0.00318 3.13818 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00001 -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 0.00003 0.00003 0.00001 0.00000 0.00003 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00004 -0.00001 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00004 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 3.31456 3.33189 3.32903 2.62413 2.58843 2.56369 1.82937 2.65864 2.62511 2.65260 2.63986 2.64190 2.63898 2.04957 2.63066 2.63368 2.04766 2.63482 2.04990 2.63058 2.04643 2.63336 2.04636 2.63102 2.04775 2.09075 1.91882 2.08910 2.08387 2.10665 2.04263 2.16594 2.07431 2.04979 2.15526 2.07813 2.10461 2.07240 2.10616 2.08915 2.08049 2.11354 2.10621 2.08611 2.09086 2.08104 2.09654 2.10557 2.06404 2.10866 2.11049 2.07429 2.09548 2.11341 2.08358 2.09562 2.10398 2.06913 2.08220 2.13185 2.07839 2.09037 2.11443 1.34437 -1.88724 -2.97935 0.18907 -3.12239 0.01889 -0.08034 3.06155 -3.13072 0.01118 -3.05674 0.07867 -0.00609 3.12932 0.02303 -3.11886 3.13926 -0.00263 3.11951 -0.01711 0.00520 -3.13142 3.13337 0.00030 -0.00854 3.14157 -0.00158 3.14082 -3.13687 0.00553 3.14002 0.00048 -0.00128 -3.14082 -0.00383 3.14096 3.13277 -0.00562 -3.13817 0.00095 -0.00514 3.13398 -3.13991 0.00417 0.00088 -3.13823 -3.13911 0.00271 0.00041 -3.14095 -3.14156 -0.00020 -0.00318 3.13818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000050 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.353687e-10 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 24 8 9 10 11 12 13 18 14 15 19 16 20 16 21 17 22 17 23 1.754 1.7632 1.7616 1.3886 1.3697 1.3566 0.9681 1.4069 1.3891 1.4037 1.397 1.398 1.3965 1.0846 1.3921 1.3937 1.0836 1.3943 1.0848 1.392 1.0829 1.3935 1.0829 1.3923 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 8 9 9 10 11 11 6 12 12 13 18 18 7 14 14 15 19 19 16 20 20 16 21 21 17 22 22 17 23 23 12 13 13 14 15 15 119.7912 109.9404 119.6965 119.3966 120.7025 117.0341 124.0999 118.8487 117.444 123.4878 119.0682 120.5851 118.7396 120.6744 119.6994 119.2037 121.0969 120.6772 119.5251 119.7971 119.2349 120.1232 120.6401 118.2606 120.8177 120.9217 118.8484 120.062 121.0895 119.3804 120.0698 120.5495 118.5527 119.3013 122.1458 119.0828 119.7695 121.1477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 5 5 6 6 6 6 18 18 1 1 7 7 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 11 11 23 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 18 13 18 1 14 1 14 15 19 15 19 16 20 16 20 16 21 16 21 17 22 17 22 17 23 17 23 2 13 2 13 2 12 2 12 3 15 3 15 3 14 3 77.027 -108.1307 -170.7039 10.8331 -178.9012 1.08 -4.6037 175.4143 -179.3774 0.6406 -175.1387 4.5072 -0.3494 179.2964 1.3193 -178.6975 179.8663 -0.1506 178.7348 -0.9798 0.2978 -179.4168 179.5294 0.0175 -0.4897 179.9984 -0.0901 179.9557 -179.7291 0.3167 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4.020394 7.596827 2.398278 3.642460 1.389147 3.367698 2.429980 0.000000 1.753990 8.103166 4.018247 2.365236 4.033574 3.642391 1.403701 4.354827 4.607217 0.000000 4.028671 6.596301 4.029139 2.444000 3.400344 2.851977 1.396952 3.368728 3.661110 2.411247 0.000000 6.391227 2.720806 8.320523 3.685388 2.426513 2.417657 4.447048 1.398034 2.795566 5.717551 4.449959 0.000000 6.509864 2.729264 8.688058 3.680103 4.173055 2.419512 4.613153 2.818053 1.396487 5.917566 4.684789 2.438698 0.000000 2.719754 9.129942 2.726130 3.654307 4.974305 4.815369 2.434496 5.418704 5.749176 1.392083 2.796899 6.744293 7.018340 0.000000 4.539456 7.813490 2.734483 3.703056 4.468738 4.242777 2.424970 4.655074 5.016868 2.785474 1.393688 5.699941 6.007843 2.426392 0.000000 7.002556 1.763158 8.987846 4.148705 3.675407 2.762583 5.020444 2.408848 2.393498 6.355113 4.986864 1.394288 1.392044 7.420237 6.279002 0.000000 4.012386 8.986868 1.761646 4.157165 5.141276 5.038650 2.789501 5.525594 5.902260 2.398280 2.405146 6.720506 7.040650 1.393515 1.392272 7.371505 0.000000 5.023638 4.890066 7.561946 2.606517 4.495363 2.134230 3.481285 3.402915 1.084586 4.556228 3.873935 3.879905 2.161454 5.672395 5.136294 3.386358 5.900226 0.000000 4.884670 5.683072 4.883206 2.705698 3.271749 2.551892 2.148844 2.932852 3.159773 3.394388 1.083576 3.753363 3.945030 3.880452 2.148813 4.170139 3.387751 3.540111 0.000000 7.113719 2.856936 8.835667 4.568698 2.697901 3.405248 5.227627 2.157170 3.880289 6.437326 5.154623 1.084761 3.418268 7.391712 6.296217 2.159256 7.314813 4.964648 4.466404 0.000000 7.296377 2.876527 9.433635 4.556397 5.255896 3.403664 5.470492 3.900954 2.161577 6.743506 5.504176 3.418825 1.082923 7.823480 6.777098 2.158654 7.822596 2.504596 4.743749 4.310399 0.000000 2.852828 10.145835 2.874918 4.514086 5.832641 5.760243 3.413111 6.364277 6.694706 2.149614 3.879770 7.719704 7.999145 1.082889 3.410839 8.420678 2.161707 6.555865 4.963319 8.346914 8.793509 0.000000 5.623074 7.966221 2.880072 4.589749 5.061043 4.903041 3.405215 5.188871 5.558459 3.869093 2.151748 6.051070 6.380344 3.408109 1.083621 6.576689 2.155538 5.723497 2.475110 6.569002 7.092183 4.307258 0.000000 5.556490 5.074437 7.295347 3.683587 0.968062 3.179978 4.021521 1.916619 4.342873 4.913778 4.155809 2.471539 4.627157 5.756020 5.115897 3.851714 5.828438 5.281228 3.922832 2.326497 5.695534 6.591442 5.582989 0.000000 0.6864989 0.1506355 0.1345210 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 0.003339737 0.010299853 0.003521815 0.014996094 -0.007377150 0.005102659 -0.013752702 -0.007566529 0.003206628 -0.016301991 0.017622801 -0.010760294 -0.005665137 0.001977681 -0.001416223 0.002037757 -0.007499650 0.014747852 0.026458657 0.000657135 -0.007027029 0.011703750 -0.002668765 -0.011907229 0.010663530 -0.003537087 0.000506456 -0.013206524 -0.007770860 0.001036413 -0.016177085 -0.012143916 0.000707590 0.006303433 -0.002202051 0.008314558 -0.001063108 -0.000637524 0.009338304 -0.008719099 0.000152262 0.002794255 0.004037753 -0.006618331 -0.005228119 -0.018664350 0.009095001 -0.007882060 0.016491978 0.010840081 -0.002638077 -0.000759028 0.000178225 -0.003918214 0.001406869 0.003804614 0.001750132 -0.001148801 0.000308108 0.000306937 0.001212014 -0.000115619 -0.002506585 0.002740518 -0.000499240 -0.001548633 -0.001384247 0.002022959 0.001451471 -0.004550019 0.001678002 0.002047395 0.026458657 0.008217177 5 -1992.53211711 PT69192S 2026-05-19T11:01:47.000 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 0.011245 -0.020648 -0.007193 -0.575374 -0.578123 0.284921 0.319537 0.329435 -0.108153 -0.120631 -0.082241 -0.139053 -0.102862 -0.082707 -0.095618 -0.104788 -0.086166 0.129860 0.138591 0.133375 0.122342 0.145958 0.135652 0.352640 -0.00000 -10.27870 -10.27477 -10.26596 -10.26434 -10.26259 -10.26221 -10.22106 -10.21563 -10.21239 -10.21239 -10.21191 -10.20758 -9.47767 -9.47482 -9.47440 -7.24179 -7.23878 -7.23830 -7.23199 -7.23152 -7.22910 -7.22883 -7.22873 -7.22839 -1.10257 -1.07504 -0.91199 -0.89799 -0.87886 -0.84525 -0.83215 -0.76811 -0.76293 -0.75856 -0.72339 -0.65265 -0.64946 -0.62174 -0.59589 -0.56810 -0.55502 -0.51587 -0.50809 -0.49924 -0.47917 -0.46621 -0.45529 -0.44803 -0.43759 -0.43686 -0.42145 -0.41589 -0.40090 -0.39973 -0.38383 -0.38246 -0.37558 -0.36793 -0.35532 -0.32839 -0.32467 -0.32286 -0.31985 -0.31811 -0.26616 -0.26069 -0.24113 -0.23289 -0.02927 -0.02340 -0.01233 -0.00894 0.00341 0.01876 0.04370 0.07190 0.10756 0.12441 0.13384 0.14062 0.14165 0.15471 0.17199 0.17632 0.18018 0.22348 0.23147 0.26064 0.27261 0.27460 0.28938 0.29465 0.31298 0.31808 0.33053 0.36236 0.39125 0.39486 0.39671 0.40209 0.40893 0.42189 0.42475 0.42705 0.43341 0.43948 0.44731 0.46719 0.47683 0.49868 0.50861 0.51329 0.52256 0.53344 0.54544 0.56113 0.56868 0.57797 0.57861 0.58757 0.59099 0.59158 0.59264 0.59548 0.60910 0.61557 0.62214 0.63257 0.64839 0.65350 0.70341 0.71395 0.71969 0.73425 0.74260 0.74560 0.77139 0.78173 0.79474 0.81233 0.81998 0.82172 0.82543 0.82732 0.85364 0.85807 0.86209 0.86355 0.86458 0.86771 0.87770 0.87956 0.90586 0.90809 0.91841 0.92399 0.92726 0.94942 0.95745 0.97640 0.99602 1.00258 1.01168 1.02702 1.03760 1.05563 1.06529 1.09155 1.09919 1.11502 1.12561 1.12767 1.17698 1.19070 1.20266 1.20809 1.23936 1.25894 1.28210 1.31395 1.32445 1.33777 1.34131 1.34899 1.35767 1.36417 1.36862 1.37384 1.38877 1.42170 1.42302 1.45963 1.46764 1.49118 1.52232 1.54556 1.57543 1.63901 1.67310 1.70948 1.73653 1.74932 1.77816 1.78701 1.80495 1.83843 1.84615 1.85847 1.87670 1.88793 1.89395 1.90980 1.92079 1.93045 1.93670 1.97288 1.98162 1.99837 2.00514 2.01595 2.04284 2.05001 2.05284 2.06254 2.09480 2.12917 2.13599 2.23081 2.24491 2.26161 2.26763 2.27816 2.28894 2.34322 2.34705 2.36546 2.37580 2.39273 2.42079 2.43647 2.43713 2.45496 2.46389 2.48453 2.49584 2.52754 2.53732 2.55773 2.57676 2.58522 2.59983 2.61304 2.61857 2.63682 2.65546 2.66886 2.68309 2.70427 2.71815 2.72852 2.76913 2.78041 2.83535 2.90083 2.94146 2.95856 3.00037 3.05255 3.10209 3.17634 3.18469 3.26177 3.28672 3.29317 3.33310 3.40719 3.42017 3.47749 3.69541 3.73610 4.05579 4.07240 4.07455 4.08872 4.13289 4.16060 4.23760 4.27382 4.27946 4.29413 4.38830 4.39516 4.42188 4.44463 4.66780 4.76048 4.97205 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 -0.008320 -0.035607 -0.032938 -0.571030 -0.565237 0.266428 0.374473 0.337148 -0.108157 -0.152671 -0.109136 -0.118989 -0.096486 -0.062706 -0.086703 -0.104181 -0.100818 0.131073 0.135125 0.139328 0.130628 0.146624 0.137268 0.354882 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2716 -1.8874 -1.2707 3.2152 -129.5637 -120.9355 -104.8235 1.0606 -5.9752 -0.8932 -11.1228 -2.4946 13.6174 1.0606 -5.9752 -0.8932 28.7353 -12.2001 6.5849 10.1223 32.9859 -1.7484 55.6476 0.4444 4.1233 0.7317 -7953.1611 -1380.2880 -504.9141 202.4249 -377.2211 296.0424 -64.5982 -351.8067 -88.6737 -1525.8873 -1294.6183 -346.8849 -44.2289 -100.4186 81.1687 0 -1992.5321171 5.35E-9 1.899E-6 -8.269532,-1.8546616,10.1241935,0.7885408,-4.4424291,-0.6641013 C01 [X(C12H7Cl3O2)] 0.8937243 -0.7425769 -0.499934 -0.000001388 -0.000001506 -0.000001458 0.000000731 0.000001055 0.000000831 0.000000587 -0.000001910 -0.000000141 0.000004357 -0.000000281 -0.000000108 0.000000620 0.000000204 -0.000000626 -0.000002015 0.000001724 -0.000000044 -0.000008674 0.000002149 -0.000001970 -0.000001195 -0.000000044 0.000001496 -0.000001178 0.000001135 -0.000000135 0.000006518 0.000000528 0.000000924 0.000000492 -0.000003301 -0.000000278 0.000001327 -0.000000263 0.000000793 0.000001698 0.000000937 -0.000000852 -0.000002906 -0.000004559 -0.000001410 0.000003684 -0.000000773 0.000001018 -0.000000673 0.000001092 0.000000928 -0.000001491 0.000003139 0.000000028 0.000000408 0.000000769 0.000000237 0.000000138 0.000000090 0.000000338 0.000000167 0.000000325 0.000000162 -0.000000732 0.000001506 0.000000888 -0.000000089 -0.000000789 -0.000000814 0.000000054 -0.000000779 0.000000280 -0.000000440 -0.000000450 -0.000000086 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:-2.2606,2.9402,.3454;5.3506,-1.3823,.22;-5.1221,-1.5007,-.9281;-.0041,1.1069,.4982;1.149,.6719,-1.9285;1.2189,.4536,.4223;-1.1513,.447,.1452;1.8366,.2738,-.8288;1.8672,.0818,1.5934;-2.3241,1.2124,.0501;-1.2227,-.928,-.0908;3.111,-.2986,-.8812;3.1428,-.4848,1.5502;-3.5425,.6234,-.2761;-2.4352,-1.5307,-.4213;3.7414,-.6668,.3067;-3.5841,-.7495,-.5111;1.3662,.2454,2.5413;-.3259,-1.5308,-.011;3.6031,-.4451,-1.8367;3.6519,-.7753,2.4607;-4.4369,1.23,-.3456;-2.4792,-2.598,-.603;1.6641,.4832,-2.7262; Gaussian 16 GINC-GALILEO SGERVASONI 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:-2.2606,2.9402,.3454;5.3506,-1.3823,.22;-5.1221,-1.5007,-.9281;-.0041,1.1069,.4982;1.149,.6719,-1.9285;1.2189,.4536,.4223;-1.1513,.447,.1452;1.8366,.2738,-.8288;1.8672,.0818,1.5934;-2.3241,1.2124,.0501;-1.2227,-.928,-.0908;3.111,-.2986,-.8812;3.1428,-.4848,1.5502;-3.5425,.6234,-.2761;-2.4352,-1.5307,-.4213;3.7414,-.6668,.3067;-3.5841,-.7495,-.5111;1.3662,.2454,2.5413;-.3259,-1.5308,-.011;3.6031,-.4451,-1.8367;3.6519,-.7753,2.4607;-4.4369,1.23,-.3456;-2.4792,-2.598,-.603;1.6641,.4832,-2.7262; 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 24 8 9 10 11 12 13 18 14 15 19 16 20 16 21 17 22 17 23 1.754 1.7632 1.7616 1.3886 1.3697 1.3566 0.9681 1.4069 1.3891 1.4037 1.397 1.398 1.3965 1.0846 1.3921 1.3937 1.0836 1.3943 1.0848 1.392 1.0829 1.3935 1.0829 1.3923 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 8 9 9 10 11 11 6 12 12 13 18 18 7 14 14 15 19 19 16 20 20 16 21 21 17 22 22 17 23 23 12 13 13 14 15 15 119.7912 109.9404 119.6965 119.3966 120.7025 117.0341 124.0999 118.8487 117.444 123.4878 119.0682 120.5851 118.7396 120.6744 119.6994 119.2037 121.0969 120.6772 119.5251 119.7971 119.2349 120.1232 120.6401 118.2606 120.8177 120.9217 118.8484 120.062 121.0895 119.3804 120.0698 120.5495 118.5527 119.3013 122.1458 119.0828 119.7695 121.1477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 24 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 5 5 6 6 6 6 18 18 1 1 7 7 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 11 11 23 23 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 18 13 18 1 14 1 14 15 19 15 19 16 20 16 20 16 21 16 21 17 22 17 22 17 23 17 23 2 13 2 13 2 12 2 12 3 15 3 15 3 14 3 14 77.027 -108.1307 -170.7039 10.8331 -178.9012 1.08 -4.6037 175.4143 -179.3774 0.6406 -175.1387 4.5072 -0.3494 179.2964 1.3193 -178.6975 179.8663 -0.1506 178.7348 -0.9798 0.2978 -179.4168 179.5294 0.0175 -0.4897 179.9984 -0.0901 179.9557 -179.7291 0.3167 179.9102 0.0275 -0.073 -179.9557 -0.2193 179.964 179.4945 -0.3222 -179.8041 0.0548 -0.2947 179.5641 -179.9034 0.2388 0.0507 -179.8071 -179.8576 0.1555 0.0239 -179.963 -179.9981 -0.0112 -0.1823 179.8046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00263 0.00626 0.01260 0.01613 0.01684 0.01701 0.01757 0.01836 0.01920 0.02128 0.02166 0.02271 0.02384 0.02464 0.02685 0.02744 0.02819 0.02897 0.02969 0.03036 0.03093 0.10823 0.11143 0.11405 0.11405 0.11974 0.12165 0.15382 0.15590 0.15740 0.17028 0.17520 0.17845 0.18624 0.18904 0.18967 0.20371 0.21437 0.21843 0.22430 0.24982 0.25442 0.25812 0.26683 0.31936 0.33314 0.35491 0.36334 0.36555 0.36716 0.36842 0.36990 0.37120 0.39395 0.40734 0.42884 0.43904 0.46503 0.46804 0.46933 0.47797 0.48123 0.49167 0.52037 0.52247 0.52402 Angle between quadratic step and forces= 56.24 degrees. 1 2 0.00001367 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 3.31456 3.33189 3.32903 2.62413 2.58842 2.56369 1.82937 2.65864 2.62511 2.65261 2.63986 2.64190 2.63898 2.04957 2.63066 2.63369 2.04766 2.63482 2.04990 2.63058 2.04643 2.63336 2.04636 2.63101 2.04775 2.09075 1.91882 2.08910 2.08386 2.10666 2.04263 2.16595 2.07430 2.04978 2.15527 2.07813 2.10461 2.07240 2.10617 2.08915 2.08050 2.11354 2.10622 2.08611 2.09085 2.08104 2.09655 2.10557 2.06404 2.10867 2.11048 2.07430 2.09548 2.11341 2.08358 2.09561 2.10399 2.06913 2.08220 2.13185 2.07839 2.09037 2.11443 1.34437 -1.88724 -2.97935 0.18907 -3.12242 0.01885 -0.08035 3.06156 -3.13073 0.01118 -3.05675 0.07867 -0.00610 3.12931 0.02303 -3.11886 3.13926 -0.00263 3.11951 -0.01710 0.00520 -3.13141 3.13338 0.00030 -0.00855 3.14156 -0.00157 3.14082 -3.13686 0.00553 3.14003 0.00048 -0.00127 -3.14082 -0.00383 3.14096 3.13277 -0.00562 -3.13817 0.00096 -0.00514 3.13399 -3.13991 0.00417 0.00089 -3.13823 -3.13911 0.00271 0.00042 -3.14095 -3.14156 -0.00020 -0.00318 3.13818 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00001 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 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 3.31455 3.33189 3.32903 2.62412 2.58843 2.56369 1.82937 2.65864 2.62511 2.65260 2.63986 2.64190 2.63898 2.04957 2.63067 2.63368 2.04766 2.63482 2.04990 2.63058 2.04643 2.63335 2.04636 2.63102 2.04775 2.09075 1.91883 2.08910 2.08387 2.10665 2.04263 2.16594 2.07431 2.04978 2.15527 2.07814 2.10461 2.07240 2.10616 2.08916 2.08049 2.11354 2.10621 2.08611 2.09086 2.08104 2.09654 2.10557 2.06404 2.10866 2.11049 2.07430 2.09547 2.11341 2.08358 2.09562 2.10398 2.06914 2.08220 2.13184 2.07839 2.09036 2.11443 1.34436 -1.88725 -2.97933 0.18909 -3.12238 0.01889 -0.08034 3.06156 -3.13072 0.01118 -3.05675 0.07866 -0.00610 3.12931 0.02303 -3.11886 3.13926 -0.00263 3.11951 -0.01711 0.00520 -3.13141 3.13337 0.00030 -0.00855 3.14157 -0.00158 3.14082 -3.13687 0.00553 3.14002 0.00048 -0.00128 -3.14082 -0.00383 3.14096 3.13277 -0.00563 -3.13817 0.00095 -0.00515 3.13398 -3.13991 0.00417 0.00088 -3.13823 -3.13911 0.00272 0.00041 -3.14095 -3.14156 -0.00020 -0.00318 3.13818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000051 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.933299e-10 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 24 8 9 10 11 12 13 18 14 15 19 16 20 16 21 17 22 17 23 1.754 1.7632 1.7616 1.3886 1.3697 1.3566 0.9681 1.4069 1.3891 1.4037 1.397 1.398 1.3965 1.0846 1.3921 1.3937 1.0836 1.3943 1.0848 1.392 1.0829 1.3935 1.0829 1.3923 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 8 9 9 10 11 11 6 12 12 13 18 18 7 14 14 15 19 19 16 20 20 16 21 21 17 22 22 17 23 23 12 13 13 14 15 15 119.7912 109.9404 119.6965 119.3966 120.7025 117.0341 124.0999 118.8487 117.444 123.4878 119.0682 120.5851 118.7396 120.6744 119.6994 119.2037 121.0969 120.6772 119.5251 119.7971 119.2349 120.1232 120.6401 118.2606 120.8177 120.9217 118.8484 120.062 121.0895 119.3804 120.0698 120.5495 118.5527 119.3013 122.1458 119.0828 119.7695 121.1477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 5 5 6 6 6 6 18 18 1 1 7 7 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 11 11 23 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 18 13 18 1 14 1 14 15 19 15 19 16 20 16 20 16 21 16 21 17 22 17 22 17 23 17 23 2 13 2 13 2 12 2 12 3 15 3 15 3 14 3 77.027 -108.1307 -170.7039 10.8331 -178.9012 1.08 -4.6037 175.4143 -179.3774 0.6406 -175.1387 4.5072 -0.3494 179.2964 1.3193 -178.6975 179.8663 -0.1506 178.7348 -0.9798 0.2978 -179.4168 179.5294 0.0175 -0.4897 179.9984 -0.0901 179.9557 -179.7291 0.3167 179.9102 0.0275 -0.073 -179.9557 -0.2193 179.964 179.4945 -0.3222 -179.8041 0.0548 -0.2947 179.5641 -179.9034 0.2388 0.0507 -179.8071 -179.8576 0.1555 0.0239 -179.963 -179.9981 -0.0112 -0.1823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8.753775 0.000000 5.434249 10.536069 0.000000 2.911319 5.911503 5.918449 0.000000 4.684162 5.146717 6.711810 2.721801 0.000000 4.277332 4.525712 6.771338 1.388629 2.362023 0.000000 2.736151 6.754666 4.551142 1.369731 3.105227 2.386312 0.000000 5.027431 4.023783 7.182030 2.417298 1.356646 1.406891 3.147366 0.000000 5.173557 4.020394 7.596827 2.398278 3.642460 1.389147 3.367698 2.429980 0.000000 1.753990 8.103166 4.018247 2.365236 4.033574 3.642391 1.403701 4.354827 4.607217 0.000000 4.028671 6.596301 4.029139 2.444000 3.400344 2.851977 1.396952 3.368728 3.661110 2.411247 0.000000 6.391227 2.720806 8.320523 3.685388 2.426513 2.417657 4.447048 1.398034 2.795566 5.717551 4.449959 0.000000 6.509864 2.729264 8.688058 3.680103 4.173055 2.419512 4.613153 2.818053 1.396487 5.917566 4.684789 2.438698 0.000000 2.719754 9.129942 2.726130 3.654307 4.974305 4.815369 2.434496 5.418704 5.749176 1.392083 2.796899 6.744293 7.018340 0.000000 4.539456 7.813490 2.734483 3.703056 4.468738 4.242777 2.424970 4.655074 5.016868 2.785474 1.393688 5.699941 6.007843 2.426392 0.000000 7.002556 1.763158 8.987846 4.148705 3.675407 2.762583 5.020444 2.408848 2.393498 6.355113 4.986864 1.394288 1.392044 7.420237 6.279002 0.000000 4.012386 8.986868 1.761646 4.157165 5.141276 5.038650 2.789501 5.525594 5.902260 2.398280 2.405146 6.720506 7.040650 1.393515 1.392272 7.371505 0.000000 5.023638 4.890066 7.561946 2.606517 4.495363 2.134230 3.481285 3.402915 1.084586 4.556228 3.873935 3.879905 2.161454 5.672395 5.136294 3.386358 5.900226 0.000000 4.884670 5.683072 4.883206 2.705698 3.271749 2.551892 2.148844 2.932852 3.159773 3.394388 1.083576 3.753363 3.945030 3.880452 2.148813 4.170139 3.387751 3.540111 0.000000 7.113719 2.856936 8.835667 4.568698 2.697901 3.405248 5.227627 2.157170 3.880289 6.437326 5.154623 1.084761 3.418268 7.391712 6.296217 2.159256 7.314813 4.964648 4.466404 0.000000 7.296377 2.876527 9.433635 4.556397 5.255896 3.403664 5.470492 3.900954 2.161577 6.743506 5.504176 3.418825 1.082923 7.823480 6.777098 2.158654 7.822596 2.504596 4.743749 4.310399 0.000000 2.852828 10.145835 2.874918 4.514086 5.832641 5.760243 3.413111 6.364277 6.694706 2.149614 3.879770 7.719704 7.999145 1.082889 3.410839 8.420678 2.161707 6.555865 4.963319 8.346914 8.793509 0.000000 5.623074 7.966221 2.880072 4.589749 5.061043 4.903041 3.405215 5.188871 5.558459 3.869093 2.151748 6.051070 6.380344 3.408109 1.083621 6.576689 2.155538 5.723497 2.475110 6.569002 7.092183 4.307258 0.000000 5.556490 5.074437 7.295347 3.683587 0.968062 3.179978 4.021521 1.916619 4.342873 4.913778 4.155809 2.471539 4.627157 5.756020 5.115897 3.851714 5.828438 5.281228 3.922832 2.326497 5.695534 6.591442 5.582989 0.000000 0.6864989 0.1506355 0.1345210 1 -1992.53211711 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=1100923588. 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= 2.40D+02 6.40D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.23D-14 1.33D-09 XBig12= 2.69D+01 8.30D-01. 72 vectors produced by pass 2 Test12= 2.23D-14 1.33D-09 XBig12= 4.51D-01 9.02D-02. 72 vectors produced by pass 3 Test12= 2.23D-14 1.33D-09 XBig12= 2.62D-03 7.66D-03. 72 vectors produced by pass 4 Test12= 2.23D-14 1.33D-09 XBig12= 4.85D-06 3.00D-04. 68 vectors produced by pass 5 Test12= 2.23D-14 1.33D-09 XBig12= 6.97D-09 9.02D-06. 26 vectors produced by pass 6 Test12= 2.23D-14 1.33D-09 XBig12= 6.08D-12 2.43D-07. 3 vectors produced by pass 7 Test12= 2.23D-14 1.33D-09 XBig12= 5.46D-15 6.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 457 with 75 vectors. Isotropic polarizability for W= 0.000000 211.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT9904.800S 2026-05-19T11:05:58.000 -10.27870 -10.27477 -10.26596 -10.26434 -10.26259 -10.26222 -10.22106 -10.21563 -10.21239 -10.21239 -10.21191 -10.20758 -9.47767 -9.47482 -9.47440 -7.24179 -7.23878 -7.23830 -7.23199 -7.23152 -7.22910 -7.22883 -7.22873 -7.22839 -1.10257 -1.07504 -0.91199 -0.89799 -0.87886 -0.84525 -0.83215 -0.76811 -0.76293 -0.75856 -0.72339 -0.65265 -0.64946 -0.62174 -0.59589 -0.56810 -0.55502 -0.51587 -0.50809 -0.49924 -0.47917 -0.46621 -0.45529 -0.44803 -0.43759 -0.43686 -0.42145 -0.41589 -0.40090 -0.39973 -0.38383 -0.38246 -0.37558 -0.36793 -0.35532 -0.32839 -0.32467 -0.32286 -0.31985 -0.31811 -0.26616 -0.26069 -0.24113 -0.23289 -0.02927 -0.02340 -0.01233 -0.00894 0.00341 0.01876 0.04370 0.07190 0.10756 0.12441 0.13384 0.14062 0.14165 0.15471 0.17199 0.17632 0.18018 0.22348 0.23147 0.26064 0.27261 0.27460 0.28938 0.29465 0.31298 0.31808 0.33053 0.36236 0.39125 0.39486 0.39671 0.40209 0.40893 0.42189 0.42475 0.42705 0.43341 0.43948 0.44731 0.46719 0.47683 0.49868 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2.36546 2.37580 2.39273 2.42079 2.43647 2.43713 2.45496 2.46389 2.48453 2.49584 2.52754 2.53732 2.55773 2.57676 2.58522 2.59983 2.61304 2.61857 2.63682 2.65546 2.66886 2.68309 2.70427 2.71815 2.72852 2.76913 2.78041 2.83535 2.90083 2.94146 2.95856 3.00037 3.05255 3.10209 3.17634 3.18469 3.26177 3.28672 3.29317 3.33310 3.40719 3.42017 3.47749 3.69541 3.73610 4.05579 4.07240 4.07455 4.08872 4.13289 4.16060 4.23760 4.27382 4.27946 4.29413 4.38830 4.39516 4.42188 4.44463 4.66780 4.76048 4.97205 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 -0.008320 -0.035606 -0.032937 -0.571029 -0.565237 0.266428 0.374474 0.337149 -0.108157 -0.152671 -0.109136 -0.118989 -0.096486 -0.062706 -0.086703 -0.104182 -0.100819 0.131073 0.135125 0.139328 0.130628 0.146624 0.137268 0.354882 -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 -0.008320 -0.035606 -0.032937 -0.571029 -0.210354 0.266428 0.374474 0.337149 0.022916 -0.152671 0.025989 0.020339 0.034142 0.083918 0.050565 -0.104182 -0.100819 0.00000 292.434 -25.433 188.703 24.362 12.527 154.124 317.052 -31.792 232.883 26.962 14.199 196.254 -6.0069 -0.0007 0.0018 0.0032 2.8821 3.0887 22.4238 28.3614 40.8083 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 22.2607 28.3413 40.8047 105.8524 125.6147 156.8236 174.2965 212.4159 217.3940 244.6252 288.5340 313.8631 354.3301 360.7937 390.8360 394.8771 419.4788 451.0524 468.9419 480.1671 542.8391 562.6552 583.8515 598.0193 655.3593 672.3478 700.2250 708.5179 746.5479 798.5347 826.6714 830.8436 841.7239 873.6110 880.2880 917.5747 949.1476 955.9274 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