Gaussian 16 GINC-BELVIS6 APULGAR Optimization Dicloromezotiaz CONF17 water EM64L-G16RevC.01 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 115 115 720 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C19H12Cl3N3O2S)] C1[X(C19H12Cl3N3O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 440.64619999999974 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9186,1.2034,-.6664;3.5098,-1.4836,3.3065;-3.7452,-.1462,3.7961;-3.3182,-.2197,.8652;.3869,-2.0334,-.7106;.8689,2.6237,-.7937;-1.1778,-.7101,-1.6651;-.8448,1.5852,-1.9196;-2.5335,-2.0674,2.4487;-1.5269,.4608,-2.2682;.8275,.2712,-.7661;-2.2073,-1.688,-1.2706;-2.5184,.5473,-3.268;.0682,-.8908,-1.0267;.3709,1.545,-1.0838;-1.1986,2.8066,-2.3883;2.1182,.1397,-.0638;-2.8745,1.803,-3.7127;-2.4925,-1.5786,.1888;-2.2409,2.9511,-3.2461;-3.1256,-.6464,-3.9458;2.1969,-.5231,1.1602;3.2776,.6735,-.6238;-2.1616,-2.4354,1.1867;4.4851,.5364,.039;3.4218,-.6495,1.7917;4.5853,-.1271,1.2507;-3.1347,-.9341,2.4161;-1.8784,-2.6961,-1.508;-3.116,-1.516,-1.8329;-.5962,3.6328,-2.0492;-3.6353,1.8859,-4.4781;-2.5157,3.9336,-3.5979;-2.4602,-1.5073,-3.9576;-3.3388,-.3867,-4.9816;-4.0723,-.9491,-3.4964;1.3062,-.9251,1.6233;3.2382,1.1781,-1.5797;-1.6398,-3.3691,1.0386;5.5354,-.233,1.7553; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5524738/Gau-1490669.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5524738/" chk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/water/CONF17/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Dicloromezotiaz CONF17 water 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 35 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 24 25 26 27 25 26 28 19 28 14 15 10 12 14 10 15 16 24 28 13 14 15 17 19 29 30 18 21 20 31 22 23 20 32 24 33 34 35 36 26 37 25 38 39 27 27 40 1.7313 1.7314 1.7023 1.728 1.7174 1.2276 1.223 1.3625 1.4737 1.4117 1.3605 1.4758 1.3553 1.3662 1.2833 1.4108 1.4123 1.39 1.4753 1.4911 1.0867 1.0824 1.3789 1.501 1.3576 1.0772 1.3942 1.3939 1.3918 1.0824 1.3562 1.0792 1.0881 1.0889 1.0908 1.3839 1.0814 1.3842 1.0817 1.0798 1.3851 1.3854 1.081 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 19 10 10 12 10 10 15 24 7 7 8 14 14 15 7 7 7 19 19 29 10 10 18 5 5 7 6 6 8 8 8 20 11 11 22 13 13 20 4 4 12 16 16 18 13 13 13 34 34 35 17 17 26 17 17 25 9 9 19 1 1 23 2 2 22 25 25 26 3 3 4 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 12 14 14 15 16 16 28 8 13 13 15 17 17 19 29 30 29 30 30 18 21 21 7 11 11 8 11 11 20 31 31 22 23 23 20 32 32 12 24 24 18 33 33 34 35 36 35 36 36 26 37 37 25 38 38 19 39 39 23 27 27 22 27 27 26 40 40 4 9 9 88.5808 120.6496 122.4294 114.241 122.3842 121.6915 115.8111 109.9941 117.9289 123.1199 118.9003 122.3572 119.0049 118.5478 110.3014 110.2214 109.9945 109.8658 109.6476 106.7446 117.7667 123.7514 118.3028 117.6907 125.3593 116.9171 116.4744 128.3362 115.1494 120.986 115.8728 123.1351 120.6451 120.1582 119.1959 121.7044 118.6427 119.5904 122.1556 108.9935 128.8368 118.2637 119.8926 121.7203 112.7494 108.6085 112.6844 107.3489 108.3992 106.7463 119.6082 120.4057 119.9803 119.6896 120.2238 120.0785 116.3008 119.4137 124.2845 119.2746 118.7563 121.9681 119.222 118.7268 122.0512 117.484 121.2544 121.2617 120.078 123.7922 116.1282 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|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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 28 28 19 19 12 12 14 14 10 10 10 14 14 14 10 10 12 12 15 15 16 16 10 10 16 16 10 10 15 15 28 28 24 24 7 7 8 8 15 15 17 17 14 14 17 17 14 14 15 15 7 7 29 29 30 30 10 10 21 21 10 10 10 18 18 18 8 8 31 31 11 11 23 23 11 11 22 22 13 13 32 32 4 4 12 12 17 17 37 37 17 17 38 38 1 1 23 23 2 2 22 22 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 19 19 28 28 10 10 10 10 12 12 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 24 24 28 28 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 27 27 27 27 12 24 3 9 8 13 8 13 19 29 30 19 29 30 5 11 5 11 7 13 7 13 6 11 6 11 20 31 20 31 19 39 3 4 18 21 18 21 5 7 5 7 6 8 6 8 22 23 22 23 4 24 4 24 4 24 20 32 20 32 34 35 36 34 35 36 18 33 18 33 26 37 26 37 25 38 25 38 16 33 16 33 9 39 9 39 2 27 2 27 1 27 1 27 26 40 26 40 25 40 25 40 -178.6509 0.0971 -179.9339 -0.3883 141.0631 -41.562 -19.3106 158.0644 -100.3004 138.2067 20.771 61.5849 -59.908 -177.3436 -168.0204 13.9534 30.4554 -147.5707 9.4966 -167.9922 -174.5349 7.9763 -177.3047 4.8032 6.5055 -171.3866 -1.0809 179.7862 175.1377 -3.9953 -0.4714 179.8794 -179.9238 0.5494 173.9176 -11.0384 -8.7316 166.3124 -176.1948 1.662 0.3024 178.1592 172.1498 -10.256 -4.3628 173.2315 -53.6527 126.0077 122.979 -57.3606 70.2809 -108.1993 -168.0154 13.5045 -50.9972 130.5226 3.0104 -179.8776 -172.31 4.802 -26.6162 -145.4564 96.4926 148.4029 29.5627 -88.4882 -4.792 179.177 174.2763 -1.7547 179.1378 -1.7345 -0.5258 178.6019 -179.5483 -0.5832 0.117 179.082 3.7073 179.662 -173.378 2.5766 0.1867 179.8168 178.8259 -1.5439 -179.6075 0.4796 1.261 -178.6519 179.9946 0.3637 1.0281 -178.6028 179.9526 -0.0353 -0.4147 179.5974 -179.9242 0.0637 -0.0109 179.9771 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|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 0.10000e-02 0.10000e-05 F 748 A 720 A 1169 748 3202.1066028640 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 720 RedAO= T EigKep= 1.23D-06 NBF= 720 NBsUse= 715 1.00D-06 EigRej= 9.49D-07 NBFU= 715 Berny optimization. local minimum Step number 24 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00305 0.00473 0.00896 0.01060 0.01253 0.01511 0.01660 0.01718 0.01802 0.01819 0.01964 0.02154 0.02183 0.02218 0.02231 0.02250 0.02260 0.02278 0.02285 0.02290 0.02295 0.02313 0.02403 0.02430 0.02466 0.02508 0.02536 0.02680 0.03017 0.03670 0.04561 0.05713 0.06439 0.07097 0.07488 0.07863 0.09646 0.13170 0.15561 0.15922 0.15974 0.15979 0.15994 0.15998 0.16009 0.16024 0.16059 0.16638 0.19018 0.21121 0.22167 0.22868 0.23206 0.23515 0.23531 0.23642 0.24026 0.24567 0.24650 0.24786 0.24937 0.24988 0.25028 0.25440 0.25502 0.26421 0.26607 0.27746 0.28764 0.30919 0.32142 0.32367 0.32422 0.33279 0.34115 0.34481 0.34827 0.34929 0.34988 0.35165 0.35476 0.35699 0.35743 0.35812 0.35857 0.35998 0.36070 0.36117 0.36259 0.37357 0.37798 0.38601 0.40812 0.43234 0.43514 0.44129 0.45185 0.46262 0.47076 0.47625 0.47705 0.48152 0.48384 0.49882 0.50578 0.52127 0.52745 0.53802 0.55579 0.63516 0.69344 0.91510 0.93969 -2.82892146e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.33678 3.33644 3.27373 3.31361 3.29424 2.34426 2.33288 2.59800 2.82531 2.69982 2.59716 2.82051 2.57879 2.60968 2.43984 2.67912 2.68000 2.63910 2.80254 2.83086 2.05271 2.04257 2.61968 2.84882 2.57853 2.03708 2.64789 2.64531 2.64050 2.04794 2.57267 2.04283 2.06048 2.06158 2.06705 2.62190 2.04405 2.62425 2.04397 2.04119 2.62782 2.62906 2.04305 1.53796 2.09848 2.13249 1.97047 2.13794 2.12191 2.02261 1.92027 2.05704 2.14960 2.07551 2.13096 2.07966 2.06928 1.91715 1.89722 1.91820 1.91160 1.93418 1.88483 2.05760 2.15206 2.07094 2.04551 2.18540 2.05092 2.03036 2.23765 2.01482 2.11092 2.00722 2.16499 2.09373 2.10569 2.08362 2.12483 2.06938 2.08787 2.13812 1.90420 2.23829 2.06822 2.08959 2.12385 1.95758 1.89722 1.95503 1.88712 1.89349 1.87025 2.08311 2.09826 2.10180 2.08321 2.09838 2.10159 2.03419 2.08340 2.16558 2.07770 2.06856 2.13692 2.07622 2.06973 2.13720 2.04228 2.12053 2.12038 2.10184 2.15326 2.02808 -3.07152 -0.00102 3.14009 -0.00659 2.39110 -0.79995 -0.29698 2.79516 -1.64523 2.54663 0.48720 1.08207 -1.00925 -3.06869 -2.92610 0.26842 0.63896 -2.44971 0.09920 -2.99510 -3.08502 0.10386 -3.05224 0.11554 0.12972 -2.98568 -0.00667 -3.13667 3.09496 -0.03504 -0.01296 3.12267 -3.13489 0.01195 3.07036 -0.14949 -0.12118 2.94215 -3.11719 -0.03322 -0.06388 3.02009 3.02758 -0.14390 -0.02623 3.08548 -0.88527 2.27514 2.17117 -0.95160 1.26006 -1.79597 -2.94058 0.28657 -0.86284 2.36432 0.04707 3.13800 -3.01999 0.07093 -0.49102 -2.57677 1.64313 2.57174 0.48600 -1.57729 -0.06956 3.13039 3.05935 -0.02388 -3.12907 0.00638 -0.00606 3.12939 3.12435 -0.01795 0.00147 -3.14083 0.04790 3.12993 -3.04250 0.03953 0.00805 -3.12727 3.07330 -0.06202 3.13941 0.00544 0.00398 -3.13000 -3.14155 0.00408 0.00075 -3.13680 3.14086 0.00092 -0.00475 3.13849 -3.13408 0.00587 -0.00008 3.13987 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00004 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.33678 3.33644 3.27373 3.31361 3.29424 2.34426 2.33288 2.59800 2.82531 2.69981 2.59715 2.82051 2.57879 2.60968 2.43985 2.67912 2.68000 2.63910 2.80254 2.83086 2.05271 2.04257 2.61968 2.84882 2.57853 2.03708 2.64789 2.64531 2.64050 2.04794 2.57267 2.04283 2.06048 2.06158 2.06705 2.62190 2.04405 2.62425 2.04397 2.04119 2.62782 2.62906 2.04305 1.53796 2.09848 2.13249 1.97048 2.13794 2.12191 2.02261 1.92027 2.05704 2.14960 2.07551 2.13096 2.07966 2.06928 1.91716 1.89722 1.91820 1.91160 1.93417 1.88484 2.05760 2.15206 2.07094 2.04551 2.18540 2.05092 2.03036 2.23765 2.01482 2.11092 2.00722 2.16499 2.09373 2.10569 2.08362 2.12483 2.06938 2.08787 2.13812 1.90420 2.23829 2.06822 2.08959 2.12385 1.95758 1.89722 1.95503 1.88712 1.89349 1.87025 2.08311 2.09826 2.10180 2.08321 2.09838 2.10159 2.03419 2.08340 2.16558 2.07770 2.06856 2.13692 2.07622 2.06973 2.13720 2.04228 2.12053 2.12038 2.10184 2.15326 2.02808 -3.07152 -0.00102 3.14008 -0.00658 2.39110 -0.79994 -0.29699 2.79515 -1.64526 2.54660 0.48716 1.08205 -1.00927 -3.06871 -2.92609 0.26843 0.63895 -2.44971 0.09920 -2.99510 -3.08502 0.10387 -3.05224 0.11554 0.12972 -2.98568 -0.00667 -3.13667 3.09496 -0.03504 -0.01295 3.12267 -3.13488 0.01195 3.07036 -0.14950 -0.12119 2.94215 -3.11719 -0.03322 -0.06388 3.02009 3.02758 -0.14389 -0.02624 3.08548 -0.88527 2.27514 2.17118 -0.95159 1.26008 -1.79595 -2.94056 0.28660 -0.86281 2.36434 0.04708 3.13800 -3.01998 0.07094 -0.49101 -2.57676 1.64314 2.57175 0.48601 -1.57727 -0.06956 3.13039 3.05935 -0.02388 -3.12907 0.00638 -0.00606 3.12939 3.12435 -0.01795 0.00147 -3.14083 0.04790 3.12993 -3.04250 0.03953 0.00805 -3.12727 3.07330 -0.06202 3.13941 0.00544 0.00398 -3.13000 -3.14155 0.00408 0.00075 -3.13680 3.14086 0.00092 -0.00475 3.13849 -3.13408 0.00586 -0.00008 3.13987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000016 0.000095 0.000018 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.357726e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 24 25 26 27 25 26 28 19 28 14 15 10 12 14 10 15 16 24 28 13 14 15 17 19 29 30 18 21 20 31 22 23 20 32 24 33 34 35 36 26 37 25 38 39 27 27 40 1.7657 1.7656 1.7324 1.7535 1.7432 1.2405 1.2345 1.3748 1.4951 1.4287 1.3744 1.4926 1.3646 1.381 1.2911 1.4177 1.4182 1.3966 1.483 1.498 1.0862 1.0809 1.3863 1.5075 1.3645 1.078 1.4012 1.3998 1.3973 1.0837 1.3614 1.081 1.0904 1.0909 1.0938 1.3875 1.0817 1.3887 1.0816 1.0801 1.3906 1.3912 1.0811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 19 10 10 12 10 10 15 24 7 7 8 14 14 15 7 7 7 19 19 29 10 10 18 5 5 7 6 6 8 8 8 20 11 11 22 13 13 20 4 4 12 16 16 18 13 13 13 34 34 35 17 17 26 17 17 25 9 9 19 1 1 23 2 2 22 25 25 26 3 3 4 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 12 14 14 15 16 16 28 8 13 13 15 17 17 19 29 30 29 30 30 18 21 21 7 11 11 8 11 11 20 31 31 22 23 23 20 32 32 12 24 24 18 33 33 34 35 36 35 36 36 26 37 37 25 38 38 19 39 39 23 27 27 22 27 27 26 40 40 4 9 9 88.1186 120.2341 122.1824 112.8998 122.4951 121.5764 115.8869 110.0233 117.8598 123.1628 118.9181 122.0951 119.1556 118.5612 109.8448 108.7027 109.905 109.5267 110.8202 107.9931 117.8919 123.3042 118.6562 117.1993 125.2142 117.509 116.3311 128.208 115.4407 120.9465 115.0051 124.0447 119.9616 120.647 119.3827 121.7437 118.5668 119.6264 122.5054 109.1028 128.2448 118.5004 119.7245 121.6876 112.1609 108.7027 112.015 108.1238 108.4889 107.1574 119.3533 120.2213 120.4245 119.3593 120.2282 120.4125 116.5503 119.3701 124.0786 119.0433 118.5196 122.4367 118.9588 118.587 122.4528 117.0138 121.4975 121.4886 120.4265 123.3725 116.2004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 28 28 19 19 12 12 14 14 10 10 10 14 14 14 10 10 12 12 15 15 16 16 10 10 16 16 10 10 15 15 28 28 24 24 7 7 8 8 15 15 17 17 14 14 17 17 14 14 15 15 7 7 29 29 30 30 10 10 21 21 10 10 10 18 18 18 8 8 31 31 11 11 23 23 11 11 22 22 13 13 32 32 4 4 12 12 17 17 37 37 17 17 38 38 1 1 23 23 2 2 22 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 19 19 28 28 10 10 10 10 12 12 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 24 24 28 28 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 27 27 27 12 24 3 9 8 13 8 13 19 29 30 19 29 30 5 11 5 11 7 13 7 13 6 11 6 11 20 31 20 31 19 39 3 4 18 21 18 21 5 7 5 7 6 8 6 8 22 23 22 23 4 24 4 24 4 24 20 32 20 32 34 35 36 34 35 36 18 33 18 33 26 37 26 37 25 38 25 38 16 33 16 33 9 39 9 39 2 27 2 27 1 27 1 27 26 40 26 40 25 40 25 -175.9853 -0.0583 179.9137 -0.3773 136.9997 -45.8339 -17.0156 160.1509 -94.2649 145.9112 27.9143 61.998 -57.8259 -175.8229 -167.6531 15.3794 36.6096 -140.3579 5.6837 -171.6065 -176.7589 5.9509 -174.8807 6.6202 7.4323 -171.0668 -0.3823 -179.7179 177.3279 -2.0077 -0.7424 178.9159 -179.6157 0.6847 175.9188 -8.5652 -6.9432 168.5728 -178.6016 -1.9032 -3.6601 173.0383 173.4674 -8.2446 -1.503 176.785 -50.7223 130.356 124.3989 -54.5227 72.1964 -102.9012 -168.483 16.4194 -49.4371 135.4653 2.6971 179.794 -173.0326 4.0643 -28.1335 -147.6381 94.1446 147.3501 27.8455 -90.3718 -3.9854 179.3583 175.2879 -1.3684 -179.2825 0.3655 -0.3472 179.3008 179.0123 -1.0286 0.0844 -179.9564 2.7445 179.332 -174.3223 2.2652 0.4612 -179.1792 176.0869 -3.5535 179.8751 0.3117 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0509274376 PCM SMD-Coulomb. 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6328,-2.2043,-.5191;4.0725,2.8921,.5272;-2.2873,4.1235,-2.0683;-2.9186,1.591,-.5562;.2261,.0154,2.3395;.6171,-1.965,-1.9217;-1.5794,-.9214,1.3084;-1.3384,-2.1504,-.6857;-1.4765,3.5136,.4014;-2.1037,-1.8161,.4059;.6053,-.9937,.2378;-2.4336,.1696,1.8699;-3.3614,-2.4468,.5805;-.1848,-.6141,1.3527;.0675,-1.6787,-.854;-1.8095,-2.9797,-1.6617;2.0212,-.5573,.1736;-3.8238,-3.2646,-.4389;-2.2614,1.4181,1.0602;-3.062,-3.5153,-1.5831;-4.1668,-2.3498,1.8511;2.347,.792,.3651;3.0399,-1.4777,-.0996;-1.5356,2.5282,1.3671;4.3545,-1.0362,-.1739;3.6742,1.1889,.2874;4.706,.2954,.0184;-2.1418,3.1491,-.6434;-2.1293,.3572,2.8957;-3.4686,-.1419,1.8804;-1.1193,-3.1745,-2.4665;-4.7824,-3.7549,-.3155;-3.4191,-4.1616,-2.3727;-3.5357,-2.2001,2.7276;-4.7203,-3.28,1.9863;-4.9013,-1.5402,1.8102;1.5694,1.5166,.5657;2.8038,-2.5224,-.2505;-1.0127,2.6702,2.3016;5.735,.622,-.0402; 0.1655302 0.1040095 0.0760205 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 731 727 731 731 731 MxSgAt= 40 MxSgA2= 40. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 720 RedAO= T EigKep= 1.42D-06 NBF= 720 NBsUse= 715 1.00D-06 EigRej= 7.77D-07 NBFU= 715 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 731 728 731 731 731 MxSgAt= 40 MxSgA2= 40. 1 -5.85648891e+00 -4.31767209e+00 4.18823336e-01 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 17 17 17 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.012553304 0.005793623 -0.006267057 0.000650488 -0.007168702 0.013411907 -0.005309101 0.006959468 0.013837143 -0.006154513 0.013431328 -0.007176530 0.005185911 -0.018848621 0.005116887 0.008897374 0.016392834 0.005393220 -0.000260190 -0.002647196 -0.003504170 0.002122007 0.003706757 0.002116350 0.003576513 -0.009327449 0.009607850 -0.005020877 -0.002495817 -0.004069894 0.002300432 -0.000014865 0.001497736 -0.006944138 -0.006926625 -0.002126012 -0.002326830 -0.001249977 -0.001658284 0.000702093 0.011825945 -0.002164184 -0.002232155 -0.011279154 -0.001696337 0.000404218 0.008890653 -0.000420660 0.000102771 -0.000227255 0.000039531 -0.003915706 0.001873550 -0.003502001 0.001538180 -0.004364318 -0.005486147 -0.002760149 0.003502497 -0.002418723 -0.000892969 -0.003223195 -0.003000847 -0.004640893 -0.001221356 0.002891538 -0.000115386 0.002059609 -0.004942785 0.004657212 -0.008495636 -0.004641043 -0.006971485 -0.002723473 0.002963291 -0.000730741 0.003635685 -0.007062843 0.004838699 -0.000479309 0.002643730 -0.001244471 0.002119672 0.000295112 0.001773316 -0.000070125 0.000659508 0.000613091 0.000675907 0.000441209 0.001140254 -0.000869105 0.000975505 -0.000704750 -0.000008647 -0.000750291 -0.000271603 0.001165645 -0.000326969 0.001247903 -0.000945658 0.000811536 -0.000430020 0.000947104 -0.001511051 -0.001456746 -0.000351710 0.001444703 -0.000438298 -0.000628384 -0.000792291 -0.000437182 0.000640838 -0.000077539 0.000709935 -0.000067644 -0.000655636 0.000244501 0.000013106 0.000104540 0.018848621 0.005031661 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2825.18201471167 -2825.18202289275 -0.000008181078 -2825.18202272017 0.000000172576 -2825.18202303946 -0.000000319286 -2825.18202304327 -0.000000003806 -2825.18202304478 -0.000000001512 -2825.18202304469 0.000000000093 -2825.18202304467 0.000000000014 -2825.18202304497 -0.000000000297 -2825.18202304 9 2.817011639848e+03 -1.307035650276e+04 4.225026099595e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245588062 LenY= 4245027810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT330010.600S Thu Nov 2 15:55:04 2023 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.378082 0.370880 0.559051 0.125225 -0.454250 -0.443442 0.324522 0.321171 0.017506 -0.478891 0.976318 -0.936168 0.272197 -0.417384 -0.585720 0.366997 0.310063 -0.079513 0.684641 -0.451047 -0.849403 -0.871764 -0.380348 -0.532977 0.608862 0.220762 -0.849869 -0.665035 0.251467 0.238552 0.214326 0.189746 0.190142 0.193855 0.187186 0.217278 0.208856 0.178094 0.188683 0.201348 -0.00000 -101.58441 -101.56229 -101.56207 -88.90742 -19.11150 -19.10438 -14.42480 -14.38332 -14.34152 -10.30423 -10.30381 -10.29910 -10.29246 -10.24957 -10.24932 -10.24300 -10.23587 -10.22749 -10.22166 -10.21982 -10.21217 -10.20834 -10.20077 -10.19813 -10.19133 -10.19092 -10.18633 -10.17510 -9.49876 -9.47686 -9.47666 -7.99351 -7.26366 -7.25347 -7.25306 -7.24137 -7.24116 -7.23177 -7.23157 -7.23140 -7.23119 -5.95639 -5.95275 -5.94927 -1.07807 -1.05591 -1.02108 -1.00202 -0.96048 -0.91437 -0.88565 -0.87903 -0.86272 -0.84569 -0.83755 -0.80732 -0.80001 -0.76899 -0.75314 -0.74255 -0.73550 -0.70592 -0.68787 -0.66170 -0.64081 -0.62223 -0.61337 -0.59830 -0.58515 -0.57249 -0.56010 -0.54170 -0.52745 -0.52001 -0.51377 -0.49925 -0.49265 -0.48014 -0.47351 -0.46791 -0.46178 -0.45872 -0.45725 -0.44703 -0.44364 -0.44254 -0.43996 -0.43668 -0.42102 -0.41798 -0.41440 -0.40622 -0.39461 -0.39329 -0.38328 -0.38104 -0.37982 -0.37490 -0.37066 -0.35985 -0.34556 -0.33714 -0.33132 -0.33000 -0.32295 -0.31716 -0.31088 -0.30620 -0.30391 -0.28422 -0.27614 -0.26406 -0.25647 -0.25305 -0.22832 -0.08689 -0.05810 -0.04360 -0.03568 -0.03067 -0.02373 -0.01886 -0.00839 -0.00560 0.00228 0.01006 0.01369 0.01570 0.01742 0.02096 0.02726 0.03149 0.03600 0.03633 0.03828 0.04624 0.04729 0.05348 0.05368 0.06009 0.06044 0.06398 0.06681 0.06901 0.07389 0.07488 0.07841 0.08271 0.08454 0.08772 0.09263 0.09375 0.09777 0.10042 0.10148 0.10262 0.10586 0.10680 0.11292 0.11629 0.11651 0.11781 0.12509 0.12548 0.12646 0.13071 0.13228 0.13615 0.13787 0.14227 0.14347 0.14467 0.15164 0.15203 0.15508 0.15680 0.15832 0.15988 0.16566 0.16705 0.16755 0.17140 0.17345 0.17625 0.17816 0.18164 0.18368 0.18757 0.18907 0.19019 0.19275 0.19553 0.19695 0.19919 0.20193 0.20368 0.20595 0.20754 0.21191 0.21363 0.21839 0.21900 0.22323 0.22440 0.22733 0.22909 0.23115 0.23449 0.23854 0.24020 0.24122 0.24302 0.24525 0.24604 0.25024 0.25506 0.25530 0.25985 0.26227 0.26433 0.26550 0.26777 0.26849 0.27273 0.27793 0.27925 0.28283 0.28489 0.28957 0.29172 0.29568 0.29946 0.30134 0.30410 0.30542 0.31020 0.31111 0.31432 0.31877 0.32209 0.32542 0.32680 0.33015 0.33287 0.33490 0.34013 0.34326 0.34769 0.35241 0.35422 0.35752 0.36734 0.36795 0.37254 0.37634 0.38047 0.38792 0.38993 0.39378 0.39760 0.39905 0.40309 0.40902 0.41232 0.41756 0.42127 0.42383 0.43068 0.43229 0.44510 0.45015 0.45719 0.46107 0.46444 0.46989 0.47276 0.47735 0.48262 0.48586 0.48843 0.49438 0.50300 0.50693 0.51230 0.51792 0.52115 0.52904 0.53974 0.54423 0.55100 0.55679 0.55915 0.56769 0.57192 0.57576 0.57961 0.58268 0.58930 0.59475 0.59567 0.59938 0.61124 0.61766 0.62061 0.62569 0.63471 0.64066 0.64478 0.65093 0.65762 0.66052 0.66590 0.66820 0.67285 0.67540 0.67684 0.67907 0.68516 0.69301 0.69630 0.70099 0.70373 0.70699 0.71493 0.71777 0.72068 0.72332 0.72887 0.73478 0.73665 0.74892 0.75003 0.75793 0.76303 0.77023 0.77477 0.77765 0.78155 0.79555 0.79966 0.80384 0.81149 0.81811 0.81979 0.82885 0.83788 0.84096 0.84476 0.84559 0.85130 0.85290 0.85873 0.86031 0.86417 0.86669 0.86984 0.87389 0.87692 0.88133 0.88489 0.88618 0.89016 0.89598 0.90459 0.91058 0.91497 0.91866 0.92486 0.93504 0.93777 0.94091 0.94543 0.94773 0.95397 0.95486 0.96022 0.96247 0.96455 0.97430 0.98059 0.98271 0.98714 1.00043 1.00436 1.00711 1.01574 1.02368 1.02970 1.03785 1.04401 1.05012 1.05818 1.05893 1.07257 1.07392 1.08266 1.09055 1.09487 1.10226 1.11247 1.11893 1.13981 1.14352 1.15428 1.16216 1.17238 1.17671 1.18682 1.19958 1.20923 1.21173 1.22344 1.22750 1.23036 1.23822 1.24710 1.25301 1.26436 1.27014 1.28054 1.29652 1.30596 1.31150 1.31751 1.32025 1.33839 1.34638 1.35029 1.35784 1.37671 1.38229 1.38954 1.39692 1.42072 1.44108 1.45004 1.46729 1.47074 1.48068 1.48835 1.49376 1.50785 1.51478 1.51976 1.52722 1.54198 1.55155 1.56008 1.56516 1.56938 1.57479 1.58254 1.59168 1.60106 1.60618 1.61104 1.61918 1.62380 1.62595 1.64287 1.65183 1.65812 1.66813 1.67064 1.68620 1.69231 1.70000 1.70340 1.72107 1.72491 1.73279 1.74392 1.74602 1.75507 1.76566 1.77065 1.78415 1.80851 1.81866 1.82507 1.83915 1.84532 1.84738 1.85372 1.86103 1.86653 1.87860 1.89771 1.90194 1.91030 1.91717 1.92216 1.92446 1.92961 1.93821 1.94883 1.95163 1.96237 1.96509 1.97896 1.98702 1.98916 1.99925 2.00842 2.01870 2.02594 2.03854 2.04893 2.05429 2.06175 2.07897 2.08541 2.09472 2.12157 2.13198 2.13687 2.14436 2.15567 2.16781 2.18488 2.19208 2.22011 2.23566 2.24877 2.25388 2.26365 2.26690 2.27975 2.28854 2.29479 2.30339 2.31544 2.31718 2.32861 2.35373 2.35986 2.37938 2.39092 2.40055 2.41847 2.43451 2.44037 2.44824 2.44939 2.46227 2.47935 2.48778 2.49406 2.50714 2.52021 2.53292 2.54661 2.54852 2.56171 2.57556 2.58173 2.59378 2.60768 2.61580 2.62784 2.64787 2.67052 2.67600 2.69349 2.69995 2.72054 2.72393 2.72922 2.74008 2.74774 2.75376 2.75493 2.75960 2.76037 2.77104 2.77340 2.78800 2.79017 2.79379 2.80100 2.80267 2.82375 2.83133 2.84125 2.85555 2.85738 2.86556 2.87215 2.88263 2.90094 2.91233 2.91888 2.92678 2.93975 2.94104 2.95067 2.97004 2.97419 2.98030 2.99184 3.00317 3.01761 3.06022 3.07385 3.09145 3.10478 3.10829 3.15377 3.16844 3.17811 3.21082 3.22694 3.23417 3.24255 3.26815 3.28142 3.29847 3.29976 3.34461 3.35378 3.35423 3.36815 3.38943 3.40706 3.42636 3.43622 3.49796 3.52548 3.54482 3.55346 3.58737 3.60179 3.64138 3.66034 3.67112 3.70251 3.71607 3.73499 3.75476 3.80400 3.81833 3.82619 3.84713 3.88955 3.90603 3.93651 3.95697 4.01010 4.03743 4.05787 4.11510 4.12524 4.14368 4.25243 4.27220 4.28630 4.38360 4.41591 4.43255 4.83658 4.83811 4.88954 4.93154 5.10239 5.10809 5.16052 5.25184 5.27907 5.31915 5.78815 5.83327 8.01886 9.76654 9.76805 9.79265 17.31809 17.46427 17.50677 23.52991 23.66472 23.68733 23.72049 23.79512 23.87161 23.87489 23.90759 23.91378 23.93792 23.96420 23.98751 24.03721 24.06523 24.08376 24.08723 24.12237 24.15343 24.16264 25.82153 25.83061 25.85816 25.95673 26.10307 26.18490 26.56123 26.60978 26.61852 35.54069 35.58407 35.61997 50.04748 50.06266 189.19995 215.75758 215.75918 215.78794 1-A. 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.383650 0.386317 0.583882 0.143908 -0.467719 -0.438778 0.356753 0.316397 0.056824 -0.418342 1.203399 -0.884165 0.297753 -0.497254 -0.769598 0.407548 0.199012 -0.216483 0.740686 -0.478324 -0.788212 -1.032097 -0.418534 -0.753459 0.741446 0.344472 -0.823581 -0.673131 0.251780 0.241846 0.215514 0.192110 0.192480 0.194981 0.187633 0.216702 0.216922 0.183180 0.199879 0.204603 -0.00000 -6.51726335e+00 -3.51399218e+00 2.86715520e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -16.5652 -8.9317 0.7288 18.8338 -160.7931 -185.1137 -195.1525 34.1894 -4.8045 -0.0222 19.5600 -4.7606 -14.7994 34.1894 -4.8045 -0.0222 -222.8696 -150.1207 -14.9788 -105.2946 -93.8940 24.2844 -63.5442 0.7335 -22.9044 -22.1696 -10175.8721 -6139.1248 -1793.8604 601.6980 -90.1431 382.4572 55.4510 -8.9495 -3.9824 -2553.7782 -2010.3726 -1203.3765 -16.5076 98.0609 74.4909 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2825.182023 6.873E-9 1.209E-5 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Gaussian 16 GINC-BELVIS6 APULGAR Optimization Dicloromezotiaz CONF17 water EM64L-G16RevC.01 114 C1[X(C19H12Cl3N3O2S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.64619999999974 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Optimization Dicloromezotiaz CONF17 water Redundant internal coordinates found in file. (old form). 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 35 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/water/CONF17/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 24 25 26 27 25 26 28 19 28 14 15 10 12 14 10 15 16 24 28 13 14 15 17 19 29 30 18 21 20 31 22 23 20 32 24 33 34 35 36 26 37 25 38 39 27 27 40 1.7657 1.7656 1.7324 1.7535 1.7432 1.2405 1.2345 1.3748 1.4951 1.4287 1.3744 1.4926 1.3646 1.381 1.2911 1.4177 1.4182 1.3966 1.483 1.498 1.0862 1.0809 1.3863 1.5075 1.3645 1.078 1.4012 1.3998 1.3973 1.0837 1.3614 1.081 1.0904 1.0909 1.0938 1.3875 1.0817 1.3887 1.0816 1.0801 1.3906 1.3912 1.0811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 19 10 10 12 10 10 15 24 7 7 8 14 14 15 7 7 7 19 19 29 10 10 18 5 5 7 6 6 8 8 8 20 11 11 22 13 13 20 4 4 12 16 16 18 13 13 13 34 34 35 17 17 26 17 17 25 9 9 19 1 1 23 2 2 22 25 25 26 3 3 4 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 12 14 14 15 16 16 28 8 13 13 15 17 17 19 29 30 29 30 30 18 21 21 7 11 11 8 11 11 20 31 31 22 23 23 20 32 32 12 24 24 18 33 33 34 35 36 35 36 36 26 37 37 25 38 38 19 39 39 23 27 27 22 27 27 26 40 40 4 9 9 88.1186 120.2341 122.1824 112.8998 122.4951 121.5764 115.8869 110.0233 117.8598 123.1628 118.9181 122.0951 119.1556 118.5612 109.8448 108.7027 109.905 109.5267 110.8202 107.9931 117.8919 123.3042 118.6562 117.1993 125.2142 117.509 116.3311 128.208 115.4407 120.9465 115.0051 124.0447 119.9616 120.647 119.3827 121.7437 118.5668 119.6264 122.5054 109.1028 128.2448 118.5004 119.7245 121.6876 112.1609 108.7027 112.015 108.1238 108.4889 107.1574 119.3533 120.2213 120.4245 119.3593 120.2282 120.4125 116.5503 119.3701 124.0786 119.0433 118.5196 122.4367 118.9588 118.587 122.4528 117.0138 121.4975 121.4886 120.4265 123.3725 116.2004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 28 28 19 19 12 12 14 14 10 10 10 14 14 14 10 10 12 12 15 15 16 16 10 10 16 16 10 10 15 15 28 28 24 24 7 7 8 8 15 15 17 17 14 14 17 17 14 14 15 15 7 7 29 29 30 30 10 10 21 21 10 10 10 18 18 18 8 8 31 31 11 11 23 23 11 11 22 22 13 13 32 32 4 4 12 12 17 17 37 37 17 17 38 38 1 1 23 23 2 2 22 22 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 19 19 28 28 10 10 10 10 12 12 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 24 24 28 28 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 27 27 27 27 12 24 3 9 8 13 8 13 19 29 30 19 29 30 5 11 5 11 7 13 7 13 6 11 6 11 20 31 20 31 19 39 3 4 18 21 18 21 5 7 5 7 6 8 6 8 22 23 22 23 4 24 4 24 4 24 20 32 20 32 34 35 36 34 35 36 18 33 18 33 26 37 26 37 25 38 25 38 16 33 16 33 9 39 9 39 2 27 2 27 1 27 1 27 26 40 26 40 25 40 25 40 -175.9853 -0.0583 179.9137 -0.3773 136.9997 -45.8339 -17.0156 160.1509 -94.2649 145.9112 27.9143 61.998 -57.8259 -175.8229 -167.6531 15.3794 36.6096 -140.3579 5.6837 -171.6065 -176.7589 5.9509 -174.8807 6.6202 7.4323 -171.0668 -0.3823 -179.7179 177.3279 -2.0077 -0.7424 178.9159 -179.6157 0.6847 175.9188 -8.5652 -6.9432 168.5728 -178.6016 -1.9032 -3.6601 173.0383 173.4674 -8.2446 -1.503 176.785 -50.7223 130.356 124.3989 -54.5227 72.1964 -102.9012 -168.483 16.4194 -49.4371 135.4653 2.6971 179.794 -173.0326 4.0643 -28.1335 -147.6381 94.1446 147.3501 27.8455 -90.3718 -3.9854 179.3583 175.2879 -1.3684 -179.2825 0.3655 -0.3472 179.3008 179.0123 -1.0286 0.0844 -179.9564 2.7445 179.332 -174.3223 2.2652 0.4612 -179.1792 176.0869 -3.5535 179.8751 0.3117 0.2279 -179.3356 -179.9978 0.2335 0.0431 -179.7256 179.9582 0.0525 -0.272 179.8223 -179.5697 0.3361 -0.0047 179.9011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00322 0.00399 0.00540 0.00709 0.00780 0.01058 0.01146 0.01262 0.01429 0.01560 0.01648 0.01684 0.01738 0.01808 0.01845 0.02176 0.02270 0.02290 0.02356 0.02374 0.02461 0.02581 0.02622 0.02804 0.02947 0.02965 0.03019 0.03803 0.04233 0.04446 0.04796 0.04930 0.05341 0.05695 0.05852 0.06809 0.08370 0.10905 0.11302 0.11349 0.11802 0.12016 0.12050 0.12295 0.12476 0.12567 0.12816 0.14246 0.14529 0.15049 0.15171 0.15594 0.16508 0.17117 0.17380 0.17728 0.18526 0.18647 0.19227 0.19370 0.19527 0.20022 0.20238 0.20558 0.20825 0.21364 0.22038 0.23002 0.23938 0.24147 0.24868 0.25257 0.26439 0.27459 0.27716 0.28578 0.29036 0.30192 0.31222 0.33062 0.33176 0.33701 0.33846 0.34405 0.34773 0.35377 0.35844 0.36060 0.36364 0.36406 0.36515 0.36664 0.36738 0.36934 0.38229 0.39792 0.41894 0.42030 0.43209 0.43657 0.44630 0.45700 0.45963 0.46510 0.47145 0.48190 0.48518 0.50373 0.52345 0.56254 0.61197 0.68209 0.71641 Angle between quadratic step and forces= 74.82 degrees. 1 2 3 4 0.10352773 0.00549834 0.00001449 0.00000000 0.00295548 0.00002379 0.00002269 0.00002269 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.33678 3.33644 3.27373 3.31361 3.29424 2.34426 2.33288 2.59800 2.82531 2.69982 2.59716 2.82051 2.57879 2.60968 2.43984 2.67912 2.68000 2.63910 2.80254 2.83086 2.05271 2.04257 2.61968 2.84882 2.57853 2.03708 2.64789 2.64531 2.64050 2.04794 2.57267 2.04283 2.06048 2.06158 2.06705 2.62190 2.04405 2.62425 2.04397 2.04119 2.62782 2.62906 2.04305 1.53796 2.09848 2.13249 1.97047 2.13794 2.12191 2.02261 1.92027 2.05704 2.14960 2.07551 2.13096 2.07966 2.06928 1.91715 1.89722 1.91820 1.91160 1.93418 1.88483 2.05760 2.15206 2.07094 2.04551 2.18540 2.05092 2.03036 2.23765 2.01482 2.11092 2.00722 2.16499 2.09373 2.10569 2.08362 2.12483 2.06938 2.08787 2.13812 1.90420 2.23829 2.06822 2.08959 2.12385 1.95758 1.89722 1.95503 1.88712 1.89349 1.87025 2.08311 2.09826 2.10180 2.08321 2.09838 2.10159 2.03419 2.08340 2.16558 2.07770 2.06856 2.13692 2.07622 2.06973 2.13720 2.04228 2.12053 2.12038 2.10184 2.15326 2.02808 -3.07152 -0.00102 3.14009 -0.00659 2.39110 -0.79995 -0.29698 2.79516 -1.64523 2.54663 0.48720 1.08207 -1.00925 -3.06869 -2.92610 0.26842 0.63896 -2.44971 0.09920 -2.99510 -3.08502 0.10386 -3.05224 0.11554 0.12972 -2.98568 -0.00667 -3.13667 3.09496 -0.03504 -0.01296 3.12267 -3.13489 0.01195 3.07036 -0.14949 -0.12118 2.94215 -3.11719 -0.03322 -0.06388 3.02009 3.02758 -0.14390 -0.02623 3.08548 -0.88527 2.27514 2.17117 -0.95160 1.26006 -1.79597 -2.94058 0.28657 -0.86284 2.36432 0.04707 3.13800 -3.01999 0.07093 -0.49102 -2.57677 1.64313 2.57174 0.48600 -1.57729 -0.06956 3.13039 3.05935 -0.02388 -3.12907 0.00638 -0.00606 3.12939 3.12435 -0.01795 0.00147 -3.14083 0.04790 3.12993 -3.04250 0.03953 0.00805 -3.12727 3.07330 -0.06202 3.13941 0.00544 0.00398 -3.13000 -3.14155 0.00408 0.00075 -3.13680 3.14086 0.00092 -0.00475 3.13849 -3.13408 0.00587 -0.00008 3.13987 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00003 -0.00003 0.00012 -0.00004 -0.00004 -0.00001 -0.00005 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 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-3.13149 0.00508 -0.00582 3.13075 3.12740 -0.01569 0.00176 -3.14133 0.05010 3.13096 -3.04118 0.03968 0.00572 -3.13313 3.07020 -0.06865 3.13980 0.00496 0.00324 -3.13160 3.14043 0.00347 0.00033 -3.13662 -3.14135 0.00165 -0.00438 3.13863 -3.13477 0.00541 0.00010 3.14028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000016 0.781013 0.106696 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.536877e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 748 A 720 A 720 1169 748 115 115 3203.1789126434 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0520017008 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.431694 0.000000 10.255253 6.978533 0.000000 9.355924 7.193263 3.016430 0.000000 6.506261 5.133733 6.528575 4.555956 0.000000 5.213667 6.444312 6.747401 5.197218 4.715156 0.000000 7.549905 6.862734 6.111861 3.403327 2.280407 4.043166 0.000000 6.973474 7.495128 6.494179 4.063466 4.036088 2.320836 2.354756 0.000000 9.169756 5.585119 2.669991 2.587136 4.346523 6.308345 4.527969 5.769035 0.000000 7.801313 7.767141 6.436977 3.632903 3.538547 3.583658 1.374804 1.374356 5.366497 0.000000 5.226329 5.215865 6.314378 4.441757 2.362023 2.367928 2.433951 2.443134 4.967538 2.836090 0.000000 8.741273 7.179465 5.582558 2.853406 2.705184 5.314116 1.495091 3.621175 3.775587 2.489051 3.640323 0.000000 9.064408 9.152605 7.165136 4.218039 4.693239 4.724530 2.456100 2.404828 6.253909 1.417728 4.238330 3.060907 0.000000 6.314828 5.576748 6.210376 3.997512 1.240529 3.631740 1.428681 2.801056 4.428471 2.454282 1.418195 2.436956 3.747759 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6.104718 3.004905 3.804532 6.611958 2.574817 5.216732 3.057993 1.507531 4.372293 5.069270 4.277061 6.657198 2.489739 4.295641 3.791181 0.000000 4.533947 2.722938 6.204575 5.404973 2.999915 3.977833 4.386524 4.831583 4.693315 5.158745 2.497679 5.050312 6.566700 3.059797 3.575767 5.967409 1.401202 7.428411 4.702348 7.183721 7.382933 0.000000 2.725283 4.533719 7.976734 6.717843 4.012011 3.070424 4.861028 4.468332 6.749949 5.179484 2.505080 6.045814 6.509855 3.640567 3.073171 5.311585 1.399835 7.100648 6.150972 6.602006 7.516798 2.418190 0.000000 8.794332 5.682287 3.861659 2.547668 3.219156 5.969878 3.450389 5.112955 1.380985 4.485533 4.273465 2.573397 5.357551 3.420363 5.020063 6.291734 4.857502 6.484952 1.361401 6.896244 5.563447 4.369483 6.255667 0.000000 1.765749 4.000373 8.621157 7.742492 4.946373 4.229114 6.117237 5.823447 7.418336 6.530895 3.771942 7.190887 7.879916 4.807659 4.387809 6.632133 2.407110 8.480598 7.163522 7.945838 8.856504 2.768200 1.388693 7.054932 0.000000 4.000095 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1.081019 4.656436 8.079686 7.354524 7.892259 8.662043 9.274627 9.570791 7.620290 7.059700 5.852308 2.504504 2.501238 0.000000 9.726447 9.415856 8.034152 5.053367 4.382954 6.238399 2.734344 4.059704 6.503678 2.754757 4.980238 2.750572 2.168319 3.954057 5.107215 4.780555 6.332594 3.353091 4.182740 4.531770 1.090360 7.010022 7.194060 5.311151 8.486986 8.332014 9.027442 6.474596 2.923390 2.226777 5.810965 3.637578 5.465754 0.000000 10.706187 10.841556 8.784793 5.782508 5.954128 6.744651 3.986042 4.455662 7.693364 3.389341 6.053685 4.140367 2.125447 5.299032 5.792741 4.676662 7.493203 2.585700 5.382974 3.942908 1.090941 8.316057 8.235370 6.652959 9.594457 9.660506 10.271979 7.409322 4.557432 3.380268 5.727684 2.351095 4.633742 1.766093 0.000000 10.808963 10.090634 7.345311 4.397161 5.384224 6.675304 3.416121 4.392639 6.265365 3.142365 5.752681 3.002752 2.169188 4.828255 5.639693 4.866706 7.180907 3.031947 4.035221 4.335690 1.093837 7.750130 8.167842 5.298724 9.479413 9.127157 9.943882 5.968620 3.530247 2.003244 5.938331 3.071988 5.154106 1.772515 1.758033 0.000000 5.615519 2.856420 5.348637 4.626735 2.684102 4.383642 4.050956 4.844468 3.645846 4.962327 2.709046 4.420332 6.326275 2.869953 3.805413 6.049432 2.158498 7.277124 3.863815 7.168564 7.035964 1.081662 3.401646 3.362456 3.849778 2.148250 3.410248 4.230776 4.522504 5.464428 6.199146 8.301247 8.109382 6.674594 8.036603 7.263784 0.000000 2.859476 5.615301 8.566911 7.054055 4.448946 2.808086 4.919908 4.181634 7.428266 5.001360 2.721907 6.258864 6.221399 3.891469 2.926302 4.845959 2.157307 6.671745 6.549929 6.096729 7.282567 3.401895 1.081623 6.852395 2.149211 3.849741 3.410372 7.535178 6.521207 7.039201 4.552604 7.685956 6.776088 7.011647 7.886097 8.036132 4.301616 0.000000 8.710941 5.390473 4.778335 3.600607 2.929873 6.479042 3.769262 5.680527 2.130028 4.991134 4.505727 2.908341 5.887507 3.517498 5.480643 6.947244 4.914252 7.115826 2.160575 7.586276 5.945692 4.308722 6.276521 1.080150 6.976548 5.312051 6.599787 3.190100 2.636222 3.757202 7.543589 7.895664 8.620539 5.501558 7.017946 5.752427 3.318297 6.931252 0.000000 2.868461 2.870399 8.985037 8.722992 6.031499 6.035395 7.596089 7.624743 7.782147 8.221260 5.385324 8.401131 9.620138 6.205817 6.170531 8.515952 3.902394 10.326481 8.110904 9.843076 10.509690 3.416417 3.416992 7.646889 2.161829 2.162334 1.081134 8.294177 8.398587 9.432799 8.202498 11.395119 10.588737 10.078278 11.342268 11.010423 4.303464 4.303885 7.430373 0.000000 C19H12Cl3N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6328,-2.2043,-.5191;4.0725,2.8921,.5272;-2.2873,4.1235,-2.0683;-2.9186,1.591,-.5562;.2261,.0154,2.3395;.6171,-1.965,-1.9217;-1.5794,-.9214,1.3084;-1.3384,-2.1504,-.6857;-1.4765,3.5136,.4014;-2.1037,-1.8161,.4059;.6053,-.9937,.2378;-2.4336,.1696,1.8699;-3.3614,-2.4468,.5805;-.1848,-.6141,1.3527;.0675,-1.6787,-.854;-1.8095,-2.9797,-1.6617;2.0212,-.5573,.1736;-3.8238,-3.2646,-.4389;-2.2614,1.4181,1.0602;-3.062,-3.5153,-1.5831;-4.1668,-2.3498,1.8511;2.347,.792,.3651;3.0399,-1.4777,-.0996;-1.5356,2.5282,1.3671;4.3545,-1.0362,-.1739;3.6742,1.1889,.2874;4.706,.2954,.0184;-2.1418,3.1491,-.6434;-2.1293,.3572,2.8957;-3.4686,-.1419,1.8804;-1.1193,-3.1745,-2.4665;-4.7824,-3.7549,-.3155;-3.4191,-4.1616,-2.3727;-3.5357,-2.2001,2.7276;-4.7203,-3.28,1.9863;-4.9013,-1.5402,1.8102;1.5694,1.5166,.5657;2.8038,-2.5224,-.2505;-1.0127,2.6702,2.3016;5.735,.622,-.0402; 0.1655302 0.1040095 0.0760205 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 720 RedAO= T EigKep= 1.42D-06 NBF= 720 NBsUse= 715 1.00D-06 EigRej= 7.77D-07 NBFU= 715 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 731 728 731 731 731 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2825.18202304491 -2825.18202304 1 2.817011636875e+03 -1.307035650293e+04 4.225026102737e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245588062 LenY= 4245027810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12327 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 6.90D-14 1.00D-09 XBig12= 3.93D+02 7.31D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 6.90D-14 1.00D-09 XBig12= 8.29D+01 1.64D+00. 120 vectors produced by pass 2 Test12= 6.90D-14 1.00D-09 XBig12= 1.02D+00 1.52D-01. 120 vectors produced by pass 3 Test12= 6.90D-14 1.00D-09 XBig12= 6.48D-03 8.79D-03. 120 vectors produced by pass 4 Test12= 6.90D-14 1.00D-09 XBig12= 3.00D-05 6.96D-04. 118 vectors produced by pass 5 Test12= 6.90D-14 1.00D-09 XBig12= 6.52D-08 2.22D-05. 77 vectors produced by pass 6 Test12= 6.90D-14 1.00D-09 XBig12= 1.24D-10 1.10D-06. 3 vectors produced by pass 7 Test12= 6.90D-14 1.00D-09 XBig12= 2.25D-13 6.18D-08. 3 vectors produced by pass 8 Test12= 6.90D-14 1.00D-09 XBig12= 4.50D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 801 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 457.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 484.792 69.797 470.040 0.744 66.831 416.161 505.134 72.327 509.375 4.522 79.247 479.397 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT157590.500S Thu Nov 2 17:45:12 2023 -101.58441 -101.56229 -101.56207 -88.90742 -19.11150 -19.10438 -14.42480 -14.38332 -14.34152 -10.30423 -10.30381 -10.29910 -10.29246 -10.24957 -10.24932 -10.24300 -10.23587 -10.22749 -10.22166 -10.21982 -10.21217 -10.20834 -10.20077 -10.19813 -10.19133 -10.19092 -10.18633 -10.17510 -9.49876 -9.47686 -9.47666 -7.99351 -7.26366 -7.25347 -7.25306 -7.24137 -7.24116 -7.23177 -7.23157 -7.23140 -7.23119 -5.95639 -5.95275 -5.94927 -1.07807 -1.05591 -1.02108 -1.00202 -0.96048 -0.91437 -0.88565 -0.87903 -0.86272 -0.84569 -0.83755 -0.80732 -0.80001 -0.76899 -0.75314 -0.74255 -0.73550 -0.70592 -0.68787 -0.66170 -0.64081 -0.62223 -0.61337 -0.59830 -0.58515 -0.57249 -0.56010 -0.54170 -0.52745 -0.52001 -0.51377 -0.49925 -0.49265 -0.48014 -0.47351 -0.46791 -0.46178 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1.57479 1.58254 1.59168 1.60106 1.60618 1.61104 1.61918 1.62380 1.62595 1.64287 1.65183 1.65812 1.66813 1.67064 1.68620 1.69231 1.70000 1.70340 1.72107 1.72491 1.73279 1.74392 1.74602 1.75507 1.76566 1.77065 1.78415 1.80851 1.81866 1.82507 1.83915 1.84532 1.84738 1.85372 1.86103 1.86653 1.87860 1.89771 1.90194 1.91030 1.91717 1.92216 1.92446 1.92961 1.93821 1.94883 1.95163 1.96237 1.96509 1.97896 1.98702 1.98916 1.99925 2.00842 2.01870 2.02594 2.03854 2.04893 2.05429 2.06175 2.07897 2.08541 2.09472 2.12157 2.13198 2.13687 2.14436 2.15567 2.16781 2.18488 2.19208 2.22011 2.23566 2.24877 2.25388 2.26365 2.26690 2.27975 2.28854 2.29479 2.30339 2.31544 2.31718 2.32861 2.35373 2.35986 2.37938 2.39092 2.40055 2.41847 2.43451 2.44037 2.44824 2.44939 2.46227 2.47935 2.48778 2.49406 2.50714 2.52021 2.53292 2.54661 2.54852 2.56171 2.57556 2.58173 2.59378 2.60768 2.61580 2.62784 2.64787 2.67052 2.67600 2.69349 2.69995 2.72054 2.72393 2.72922 2.74008 2.74774 2.75376 2.75493 2.75960 2.76037 2.77104 2.77340 2.78800 2.79017 2.79379 2.80100 2.80267 2.82375 2.83133 2.84125 2.85555 2.85738 2.86556 2.87215 2.88263 2.90094 2.91233 2.91888 2.92678 2.93975 2.94104 2.95067 2.97004 2.97419 2.98030 2.99184 3.00317 3.01761 3.06022 3.07385 3.09145 3.10478 3.10829 3.15377 3.16844 3.17811 3.21082 3.22694 3.23417 3.24255 3.26815 3.28142 3.29847 3.29976 3.34461 3.35378 3.35423 3.36815 3.38943 3.40706 3.42636 3.43622 3.49796 3.52548 3.54482 3.55346 3.58737 3.60179 3.64138 3.66034 3.67112 3.70251 3.71607 3.73499 3.75476 3.80400 3.81833 3.82619 3.84713 3.88955 3.90603 3.93651 3.95697 4.01010 4.03743 4.05787 4.11510 4.12524 4.14368 4.25243 4.27220 4.28630 4.38360 4.41591 4.43255 4.83658 4.83811 4.88954 4.93154 5.10239 5.10809 5.16052 5.25184 5.27907 5.31915 5.78815 5.83327 8.01886 9.76654 9.76805 9.79265 17.31809 17.46427 17.50677 23.52991 23.66472 23.68733 23.72049 23.79512 23.87161 23.87489 23.90759 23.91378 23.93792 23.96420 23.98751 24.03721 24.06523 24.08376 24.08723 24.12237 24.15343 24.16264 25.82153 25.83061 25.85816 25.95673 26.10307 26.18490 26.56123 26.60978 26.61852 35.54069 35.58407 35.61997 50.04748 50.06266 189.19995 215.75758 215.75918 215.78794 1-A. 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.383651 0.386317 0.583882 0.143908 -0.467719 -0.438778 0.356754 0.316397 0.056824 -0.418342 1.203399 -0.884165 0.297753 -0.497254 -0.769598 0.407547 0.199012 -0.216483 0.740686 -0.478324 -0.788212 -1.032097 -0.418534 -0.753459 0.741446 0.344472 -0.823581 -0.673131 0.251780 0.241846 0.215514 0.192110 0.192480 0.194981 0.187633 0.216702 0.216922 0.183180 0.199879 0.204603 -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 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C 0.383651 0.386317 0.583882 0.143908 -0.467719 -0.438778 0.356754 0.316397 0.056824 -0.418342 1.203399 -0.390539 0.297753 -0.497254 -0.769598 0.623062 0.199012 -0.024373 0.740686 -0.285844 -0.188896 -0.815176 -0.235354 -0.553579 0.741446 0.344472 -0.618978 -0.673131 0.00000 -6.51726294e+00 -3.51399186e+00 2.86715560e-01 4.84792368e+02 6.97973490e+01 4.70039976e+02 7.43515155e-01 6.68313412e+01 4.16160863e+02 -8.3336 -7.2121 -0.0013 -0.0012 -0.0004 6.6569 8.1883 16.4719 23.5953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.2741 16.4655 23.0992 36.1660 46.1484 57.4435 73.1984 77.7505 109.2697 141.8814 145.7226 161.3594 172.9360 195.2476 208.3671 221.0289 240.4079 248.5006 260.2873 285.3319 304.6992 311.8499 326.6313 377.3658 386.6679 392.3270 399.9504 425.8465 435.0768 443.1034 456.2683 472.4495 492.6201 509.9870 536.8891 546.1025 555.3113 575.4676 585.1983 597.3611 602.3710 652.5031 665.3424 688.5102 694.8478 708.3775 734.8742 745.5049 751.9493 775.0090 787.9521 809.0537 833.4971 857.5383 873.8794 888.2295 903.1333 912.3964 921.9475 942.4571 961.0923 1003.5727 1010.2644 1025.1152 1032.4312 1036.7601 1064.1909 1076.9379 1132.6344 1133.5771 1140.2534 1159.3695 1165.2019 1183.2293 1192.2705 1214.1305 1250.4005 1281.0626 1288.0342 1307.5004 1325.7992 1329.8325 1341.5825 1371.0114 1383.0971 1395.2183 1410.7404 1437.8311 1455.0399 1461.0862 1469.0703 1477.4750 1486.4168 1490.1105 1503.2431 1566.9282 1579.4726 1588.1053 1613.7252 1620.2935 1647.4418 1681.3721 3037.9282 3101.0947 3128.0715 3143.2963 3193.4234 3210.3094 3211.0626 3217.7479 3223.3632 3223.8993 3236.8097 3261.3845 16.3426 16.9182 9.3374 8.2403 7.8346 8.8566 6.6803 7.5163 13.3931 13.5969 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Gaussian 16 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C19H12Cl3N3O2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.64619999999974 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oldchk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Dicloromezotiaz CONF17 water Redundant internal coordinates found in file. (old form). 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 35 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 748 A 720 A 720 1169 748 115 115 3203.1789126434 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0520017008 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.431694 0.000000 10.255253 6.978533 0.000000 9.355924 7.193263 3.016430 0.000000 6.506261 5.133733 6.528575 4.555956 0.000000 5.213667 6.444312 6.747401 5.197218 4.715156 0.000000 7.549905 6.862734 6.111861 3.403327 2.280407 4.043166 0.000000 6.973474 7.495128 6.494179 4.063466 4.036088 2.320836 2.354756 0.000000 9.169756 5.585119 2.669991 2.587136 4.346523 6.308345 4.527969 5.769035 0.000000 7.801313 7.767141 6.436977 3.632903 3.538547 3.583658 1.374804 1.374356 5.366497 0.000000 5.226329 5.215865 6.314378 4.441757 2.362023 2.367928 2.433951 2.443134 4.967538 2.836090 0.000000 8.741273 7.179465 5.582558 2.853406 2.705184 5.314116 1.495091 3.621175 3.775587 2.489051 3.640323 0.000000 9.064408 9.152605 7.165136 4.218039 4.693239 4.724530 2.456100 2.404828 6.253909 1.417728 4.238330 3.060907 0.000000 6.314828 5.576748 6.210376 3.997512 1.240529 3.631740 1.428681 2.801056 4.428471 2.454282 1.418195 2.436956 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8.240409 5.931378 3.040103 3.726376 5.871323 2.122258 3.893113 4.417935 2.615365 4.474381 1.080879 2.648416 3.359253 4.726807 4.832399 5.763977 3.906000 2.136215 4.851940 2.315829 6.081829 6.932903 3.336054 8.137553 7.438216 8.395401 4.354329 1.753170 0.000000 7.093959 8.527601 7.401568 5.440216 5.923013 2.185034 4.420128 2.065885 7.285743 3.326325 3.878498 5.631552 3.852301 4.691930 2.499185 1.077976 4.866403 3.381386 5.901958 2.161208 5.348728 5.980398 5.077359 6.884031 6.307890 7.042705 7.221381 6.660059 6.499647 5.797483 0.000000 10.531983 11.104166 8.447917 5.666539 6.807976 5.910844 4.574393 3.817351 8.017077 3.384432 6.079261 5.068959 2.129084 5.812478 5.303083 3.354284 7.533452 1.083722 5.916710 2.150355 2.654703 8.483227 8.149890 7.269816 9.533805 9.814168 10.322150 7.399008 5.853199 4.427387 4.287451 0.000000 9.444801 10.690610 8.367642 6.053296 7.275939 4.617274 5.237764 3.349639 8.389172 3.866770 5.748570 6.142518 3.415399 6.076485 4.541829 2.119718 7.005115 2.169776 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6.599787 3.190100 2.636222 3.757202 7.543589 7.895664 8.620539 5.501558 7.017946 5.752427 3.318297 6.931252 0.000000 2.868461 2.870399 8.985037 8.722992 6.031499 6.035395 7.596089 7.624743 7.782147 8.221260 5.385324 8.401131 9.620138 6.205817 6.170531 8.515952 3.902394 10.326481 8.110904 9.843076 10.509690 3.416417 3.416992 7.646889 2.161829 2.162334 1.081134 8.294177 8.398587 9.432799 8.202498 11.395119 10.588737 10.078278 11.342268 11.010423 4.303464 4.303885 7.430373 0.000000 C19H12Cl3N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6328,-2.2043,-.5191;4.0725,2.8921,.5272;-2.2873,4.1235,-2.0683;-2.9186,1.591,-.5562;.2261,.0154,2.3395;.6171,-1.965,-1.9217;-1.5794,-.9214,1.3084;-1.3384,-2.1504,-.6857;-1.4765,3.5136,.4014;-2.1037,-1.8161,.4059;.6053,-.9937,.2378;-2.4336,.1696,1.8699;-3.3614,-2.4468,.5805;-.1848,-.6141,1.3527;.0675,-1.6787,-.854;-1.8095,-2.9797,-1.6617;2.0212,-.5573,.1736;-3.8238,-3.2646,-.4389;-2.2614,1.4181,1.0602;-3.062,-3.5153,-1.5831;-4.1668,-2.3498,1.8511;2.347,.792,.3651;3.0399,-1.4777,-.0996;-1.5356,2.5282,1.3671;4.3545,-1.0362,-.1739;3.6742,1.1889,.2874;4.706,.2954,.0184;-2.1418,3.1491,-.6434;-2.1293,.3572,2.8957;-3.4686,-.1419,1.8804;-1.1193,-3.1745,-2.4665;-4.7824,-3.7549,-.3155;-3.4191,-4.1616,-2.3727;-3.5357,-2.2001,2.7276;-4.7203,-3.28,1.9863;-4.9013,-1.5402,1.8102;1.5694,1.5166,.5657;2.8038,-2.5224,-.2505;-1.0127,2.6702,2.3016;5.735,.622,-.0402; 0.1655302 0.1040095 0.0760205 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 720 RedAO= T EigKep= 1.42D-06 NBF= 720 NBsUse= 715 1.00D-06 EigRej= 7.77D-07 NBFU= 715 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 731 728 731 731 731 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2825.18202304486 -2825.18202304 1 2.817011640620e+03 -1.307035650407e+04 4.225026100127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245588062 LenY= 4245027810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.77065 1.78415 1.80851 1.81866 1.82507 1.83915 1.84532 1.84738 1.85372 1.86103 1.86653 1.87860 1.89771 1.90194 1.91030 1.91717 1.92216 1.92446 1.92961 1.93821 1.94883 1.95163 1.96237 1.96509 1.97896 1.98702 1.98916 1.99925 2.00842 2.01870 2.02594 2.03854 2.04893 2.05429 2.06175 2.07897 2.08541 2.09472 2.12157 2.13198 2.13687 2.14436 2.15567 2.16781 2.18488 2.19208 2.22011 2.23566 2.24877 2.25388 2.26365 2.26690 2.27975 2.28854 2.29479 2.30339 2.31544 2.31718 2.32861 2.35373 2.35986 2.37938 2.39092 2.40055 2.41847 2.43451 2.44037 2.44824 2.44939 2.46227 2.47935 2.48778 2.49406 2.50714 2.52021 2.53292 2.54661 2.54852 2.56171 2.57556 2.58173 2.59378 2.60768 2.61580 2.62784 2.64787 2.67052 2.67600 2.69349 2.69995 2.72054 2.72393 2.72922 2.74008 2.74774 2.75376 2.75493 2.75960 2.76037 2.77104 2.77340 2.78800 2.79017 2.79379 2.80100 2.80267 2.82375 2.83133 2.84125 2.85555 2.85738 2.86556 2.87215 2.88263 2.90094 2.91233 2.91888 2.92678 2.93975 2.94104 2.95067 2.97004 2.97419 2.98030 2.99184 3.00317 3.01761 3.06022 3.07385 3.09145 3.10478 3.10829 3.15377 3.16844 3.17811 3.21082 3.22694 3.23417 3.24255 3.26815 3.28142 3.29847 3.29976 3.34461 3.35378 3.35423 3.36815 3.38943 3.40706 3.42636 3.43622 3.49796 3.52548 3.54482 3.55346 3.58737 3.60179 3.64138 3.66034 3.67112 3.70251 3.71607 3.73499 3.75476 3.80400 3.81833 3.82619 3.84713 3.88955 3.90603 3.93651 3.95697 4.01010 4.03743 4.05787 4.11510 4.12524 4.14368 4.25243 4.27220 4.28630 4.38360 4.41591 4.43255 4.83658 4.83811 4.88954 4.93154 5.10239 5.10809 5.16052 5.25184 5.27907 5.31915 5.78815 5.83327 8.01886 9.76654 9.76805 9.79265 17.31809 17.46427 17.50677 23.52991 23.66472 23.68733 23.72049 23.79512 23.87161 23.87489 23.90759 23.91378 23.93792 23.96420 23.98751 24.03721 24.06523 24.08376 24.08723 24.12237 24.15343 24.16264 25.82153 25.83061 25.85816 25.95673 26.10307 26.18490 26.56123 26.60978 26.61852 35.54069 35.58407 35.61997 50.04748 50.06266 189.19995 215.75758 215.75918 215.78794 1-A. 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.383650 0.386317 0.583882 0.143908 -0.467719 -0.438778 0.356753 0.316397 0.056824 -0.418342 1.203399 -0.884165 0.297753 -0.497254 -0.769598 0.407548 0.199012 -0.216483 0.740686 -0.478324 -0.788212 -1.032097 -0.418534 -0.753459 0.741446 0.344472 -0.823581 -0.673131 0.251780 0.241846 0.215514 0.192110 0.192480 0.194981 0.187633 0.216702 0.216922 0.183180 0.199879 0.204603 -0.00000 -16.5652 -8.9317 0.7288 18.8338 -160.7931 -185.1137 -195.1525 34.1894 -4.8045 -0.0222 19.5600 -4.7606 -14.7994 34.1894 -4.8045 -0.0222 -222.8696 -150.1207 -14.9788 -105.2946 -93.8940 24.2844 -63.5442 0.7335 -22.9044 -22.1696 -10175.8722 -6139.1248 -1793.8604 601.6980 -90.1431 382.4572 55.4510 -8.9495 -3.9824 -2553.7783 -2010.3726 -1203.3765 -16.5076 98.0610 74.4909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS6 APULGAR 2023-11-02T00:00:00.000 0 Wavefunction Dicloromezotiaz CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2825.182023 RMSD=8.174e-09 Dipole=-5.4328934,1.2709264,-4.8758059 Quadrupole=0.8983293,-9.5851518,8.6868225,-6.697737,26.0502392,-4.8863777 PG=C01 [X(C19H12Cl3N3O2S1)] 0 5.9090983733 1.3928328476 -0.3005472277 0 3.3093370699 -1.7230589114 3.309958966 0 -3.401211097 0.1262492121 3.808481903 0 -3.2507057032 -0.1563600101 0.8090933241 0 0.4682653261 -2.1156863583 -0.9479002746 0 0.8585916496 2.581336528 -0.81256253 0 -1.1641106425 -0.7751872331 -1.8073563671 0 -0.8540720633 1.5516931369 -1.9927727783 0 -2.210046981 -1.849904881 2.4650549605 0 -1.5555119571 0.4253957421 -2.3509478689 0 0.8484115278 0.2139261234 -0.8610345461 0 -2.186970347 -1.7450857522 -1.3090059261 0 -2.6023644726 0.5425613532 -3.2998017171 0 0.1147815484 -0.9527038318 -1.1957583987 0 0.3742868881 1.4960840681 -1.1467537879 0 -1.2172949546 2.790510288 -2.4350748929 0 2.1058225424 0.0792423258 -0.0863179847 0 -2.9646422515 1.8156353245 -3.7118707513 0 -2.402328869 -1.5469922381 0.1601632234 0 -2.2919598296 2.953883184 -3.2598525447 0 -3.2673380532 -0.6441849228 -3.9494876842 0 2.1219574968 -0.6717191748 1.09654429 0 3.2780104482 0.7148410194 -0.5123797157 0 -1.9309416112 -2.301932825 1.1903428665 0 4.4352645105 0.5875429632 0.2446059172 0 3.3016139195 -0.7769862222 1.8192806964 0 4.4806161057 -0.156657336 1.4184129326 0 -2.8780468773 -0.7465870883 2.4064773307 0 -1.8278139003 -2.7540432779 -1.4905226542 0 -3.1117861826 -1.6168535209 -1.8535907101 0 -0.5906670263 3.5982573612 -2.0931459001 0 -3.7613049716 1.9177263446 -4.4394414681 0 -2.5683960256 3.9454390805 -3.5900072171 0 -2.5996053327 -1.5034664209 -4.0176955841 0 -3.5676066864 -0.3666143945 -4.9608953578 0 -4.1724157662 -0.9496453196 -3.4165636007 0 1.2211557928 -1.1591736076 1.4443048611 0 3.280817826 1.2985440392 -1.4229791808 0 -1.3596965859 -3.2098429059 1.063450816 0 5.3908700459 -0.2478677096 1.9945803947 Gaussian 16 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C19H12Cl3N3O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9091,1.3928,-.3005;3.3093,-1.7231,3.31;-3.4012,.1262,3.8085;-3.2507,-.1564,.8091;.4683,-2.1157,-.9479;.8586,2.5813,-.8126;-1.1641,-.7752,-1.8074;-.8541,1.5517,-1.9928;-2.21,-1.8499,2.4651;-1.5555,.4254,-2.3509;.8484,.2139,-.861;-2.187,-1.7451,-1.309;-2.6024,.5426,-3.2998;.1148,-.9527,-1.1958;.3743,1.4961,-1.1468;-1.2173,2.7905,-2.4351;2.1058,.0792,-.0863;-2.9646,1.8156,-3.7119;-2.4023,-1.547,.1602;-2.292,2.9539,-3.2599;-3.2673,-.6442,-3.9495;2.122,-.6717,1.0965;3.278,.7148,-.5124;-1.9309,-2.3019,1.1903;4.4353,.5875,.2446;3.3016,-.777,1.8193;4.4806,-.1567,1.4184;-2.878,-.7466,2.4065;-1.8278,-2.754,-1.4905;-3.1118,-1.6169,-1.8536;-.5907,3.5983,-2.0931;-3.7613,1.9177,-4.4394;-2.5684,3.9454,-3.59;-2.5996,-1.5035,-4.0177;-3.5676,-.3666,-4.9609;-4.1724,-.9496,-3.4166;1.2212,-1.1592,1.4443;3.2808,1.2985,-1.423;-1.3597,-3.2098,1.0635;5.3909,-.2479,1.9946; oldchk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Dicloromezotiaz CONF17 water Redundant internal coordinates found in file. (old form). 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 35 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 748 A 720 A 720 1169 748 115 115 3203.1789126434 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0520017008 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.431694 0.000000 10.255253 6.978533 0.000000 9.355924 7.193263 3.016430 0.000000 6.506261 5.133733 6.528575 4.555956 0.000000 5.213667 6.444312 6.747401 5.197218 4.715156 0.000000 7.549905 6.862734 6.111861 3.403327 2.280407 4.043166 0.000000 6.973474 7.495128 6.494179 4.063466 4.036088 2.320836 2.354756 0.000000 9.169756 5.585119 2.669991 2.587136 4.346523 6.308345 4.527969 5.769035 0.000000 7.801313 7.767141 6.436977 3.632903 3.538547 3.583658 1.374804 1.374356 5.366497 0.000000 5.226329 5.215865 6.314378 4.441757 2.362023 2.367928 2.433951 2.443134 4.967538 2.836090 0.000000 8.741273 7.179465 5.582558 2.853406 2.705184 5.314116 1.495091 3.621175 3.775587 2.489051 3.640323 0.000000 9.064408 9.152605 7.165136 4.218039 4.693239 4.724530 2.456100 2.404828 6.253909 1.417728 4.238330 3.060907 0.000000 6.314828 5.576748 6.210376 3.997512 1.240529 3.631740 1.428681 2.801056 4.428471 2.454282 1.418195 2.436956 3.747759 0.000000 5.600077 6.232150 6.378495 4.438072 3.618461 1.234507 2.821655 1.492550 5.560538 2.514076 1.396552 4.134192 3.795428 2.462987 0.000000 7.569359 8.594656 7.130903 4.831504 5.396626 2.643030 3.620919 1.364635 6.821311 2.390656 3.658351 4.772833 2.778389 4.161969 2.422487 0.000000 4.029432 4.028825 6.745302 5.435960 2.870824 2.888510 3.792688 3.816236 5.371950 4.318998 1.483040 4.821951 5.719105 2.502002 2.475920 4.889861 0.000000 9.516258 10.059387 7.720124 4.940619 5.905902 4.858951 3.685302 2.734862 7.222189 2.402192 5.023158 4.365463 1.386277 4.845346 4.222604 2.373565 6.470650 0.000000 8.828060 6.524978 4.136149 1.753486 3.129142 5.350037 2.449490 4.078490 2.332650 3.303497 3.835491 1.498025 4.046925 2.920196 4.321798 5.191675 4.798835 5.159080 0.000000 8.857298 9.818897 7.693329 5.210482 6.218079 4.006744 4.157855 2.374689 7.473798 2.785985 4.808703 5.088923 2.431547 5.031333 3.701248 1.364498 6.138027 1.397294 5.653899 0.000000 10.083213 9.854755 7.797280 4.783549 5.012941 6.104718 3.004905 3.804532 6.611958 2.574817 5.216732 3.057993 1.507531 4.372293 5.069270 4.277061 6.657198 2.489739 4.295641 3.791181 0.000000 4.533947 2.722938 6.204575 5.404973 2.999915 3.977833 4.386524 4.831583 4.693315 5.158745 2.497679 5.050312 6.566700 3.059797 3.575767 5.967409 1.401202 7.428411 4.702348 7.183721 7.382933 0.000000 2.725283 4.533719 7.976734 6.717843 4.012011 3.070424 4.861028 4.468332 6.749949 5.179484 2.505080 6.045814 6.509855 3.640567 3.073171 5.311585 1.399835 7.100648 6.150972 6.602006 7.516798 2.418190 0.000000 8.794332 5.682287 3.861659 2.547668 3.219156 5.969878 3.450389 5.112955 1.380985 4.485533 4.273465 2.573397 5.357551 3.420363 5.020063 6.291734 4.857502 6.484952 1.361401 6.896244 5.563447 4.369483 6.255667 0.000000 1.765749 4.000373 8.621157 7.742492 4.946373 4.229114 6.117237 5.823447 7.418336 6.530895 3.771942 7.190887 7.879916 4.807659 4.387809 6.632133 2.407110 8.480598 7.163522 7.945838 8.856504 2.768200 1.388693 7.054932 0.000000 4.000095 1.765569 7.049867 6.658720 4.180583 4.916634 5.752842 6.101166 5.652131 6.513693 3.766192 6.391240 7.924845 4.390585 4.746941 7.158709 2.407146 8.751074 5.990037 8.426449 8.743424 1.387450 2.768167 5.486407 2.372067 0.000000 2.719615 2.720929 8.241096 7.755295 5.053335 5.058945 6.530781 6.558471 6.980510 7.140148 4.304198 7.376898 8.539266 5.150543 5.116012 7.483405 2.821260 9.254276 7.133804 8.799399 9.438370 2.435602 2.435925 6.764783 1.390580 1.391240 0.000000 9.440287 6.328783 1.732386 1.743238 4.931946 5.949770 4.549153 5.360221 1.291110 5.075011 5.048338 3.908888 5.856580 4.687815 5.313445 6.221719 5.633381 6.633752 2.431642 6.792958 6.368699 5.169291 6.967965 2.189770 7.741971 6.207571 7.448101 0.000000 8.858467 7.106186 6.233066 3.749775 2.444160 6.011878 2.111103 4.442949 4.075557 3.305043 4.045650 1.086249 3.839404 2.665593 4.799063 5.657472 5.047058 5.206604 2.124101 5.993862 3.545454 5.160396 6.249749 2.720676 7.307737 6.416742 7.416509 4.507713 0.000000 9.635690 8.240409 5.931378 3.040103 3.726376 5.871323 2.122258 3.893113 4.417935 2.615365 4.474381 1.080879 2.648416 3.359253 4.726807 4.832399 5.763977 3.906000 2.136215 4.851940 2.315829 6.081829 6.932903 3.336054 8.137553 7.438216 8.395401 4.354329 1.753170 0.000000 7.093959 8.527601 7.401568 5.440216 5.923013 2.185034 4.420128 2.065885 7.285743 3.326325 3.878498 5.631552 3.852301 4.691930 2.499185 1.077976 4.866403 3.381386 5.901958 2.161208 5.348728 5.980398 5.077359 6.884031 6.307890 7.042705 7.221381 6.660059 6.499647 5.797483 0.000000 10.531983 11.104166 8.447917 5.666539 6.807976 5.910844 4.574393 3.817351 8.017077 3.384432 6.079261 5.068959 2.129084 5.812478 5.303083 3.354284 7.533452 1.083722 5.916710 2.150355 2.654703 8.483227 8.149890 7.269816 9.533805 9.814168 10.322150 7.399008 5.853199 4.427387 4.287451 0.000000 9.444801 10.690610 8.367642 6.053296 7.275939 4.617274 5.237764 3.349639 8.389172 3.866770 5.748570 6.142518 3.415399 6.076485 4.541829 2.119718 7.005115 2.169776 6.652681 1.081019 4.656436 8.079686 7.354524 7.892259 8.662043 9.274627 9.570791 7.620290 7.059700 5.852308 2.504504 2.501238 0.000000 9.726447 9.415856 8.034152 5.053367 4.382954 6.238399 2.734344 4.059704 6.503678 2.754757 4.980238 2.750572 2.168319 3.954057 5.107215 4.780555 6.332594 3.353091 4.182740 4.531770 1.090360 7.010022 7.194060 5.311151 8.486986 8.332014 9.027442 6.474596 2.923390 2.226777 5.810965 3.637578 5.465754 0.000000 10.706187 10.841556 8.784793 5.782508 5.954128 6.744651 3.986042 4.455662 7.693364 3.389341 6.053685 4.140367 2.125447 5.299032 5.792741 4.676662 7.493203 2.585700 5.382974 3.942908 1.090941 8.316057 8.235370 6.652959 9.594457 9.660506 10.271979 7.409322 4.557432 3.380268 5.727684 2.351095 4.633742 1.766093 0.000000 10.808963 10.090634 7.345311 4.397161 5.384224 6.675304 3.416121 4.392639 6.265365 3.142365 5.752681 3.002752 2.169188 4.828255 5.639693 4.866706 7.180907 3.031947 4.035221 4.335690 1.093837 7.750130 8.167842 5.298724 9.479413 9.127157 9.943882 5.968620 3.530247 2.003244 5.938331 3.071988 5.154106 1.772515 1.758033 0.000000 5.615519 2.856420 5.348637 4.626735 2.684102 4.383642 4.050956 4.844468 3.645846 4.962327 2.709046 4.420332 6.326275 2.869953 3.805413 6.049432 2.158498 7.277124 3.863815 7.168564 7.035964 1.081662 3.401646 3.362456 3.849778 2.148250 3.410248 4.230776 4.522504 5.464428 6.199146 8.301247 8.109382 6.674594 8.036603 7.263784 0.000000 2.859476 5.615301 8.566911 7.054055 4.448946 2.808086 4.919908 4.181634 7.428266 5.001360 2.721907 6.258864 6.221399 3.891469 2.926302 4.845959 2.157307 6.671745 6.549929 6.096729 7.282567 3.401895 1.081623 6.852395 2.149211 3.849741 3.410372 7.535178 6.521207 7.039201 4.552604 7.685956 6.776088 7.011647 7.886097 8.036132 4.301616 0.000000 8.710941 5.390473 4.778335 3.600607 2.929873 6.479042 3.769262 5.680527 2.130028 4.991134 4.505727 2.908341 5.887507 3.517498 5.480643 6.947244 4.914252 7.115826 2.160575 7.586276 5.945692 4.308722 6.276521 1.080150 6.976548 5.312051 6.599787 3.190100 2.636222 3.757202 7.543589 7.895664 8.620539 5.501558 7.017946 5.752427 3.318297 6.931252 0.000000 2.868461 2.870399 8.985037 8.722992 6.031499 6.035395 7.596089 7.624743 7.782147 8.221260 5.385324 8.401131 9.620138 6.205817 6.170531 8.515952 3.902394 10.326481 8.110904 9.843076 10.509690 3.416417 3.416992 7.646889 2.161829 2.162334 1.081134 8.294177 8.398587 9.432799 8.202498 11.395119 10.588737 10.078278 11.342268 11.010423 4.303464 4.303885 7.430373 0.000000 C19H12Cl3N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6328,-2.2043,-.5191;4.0725,2.8921,.5272;-2.2873,4.1235,-2.0683;-2.9186,1.591,-.5562;.2261,.0154,2.3395;.6171,-1.965,-1.9217;-1.5794,-.9214,1.3084;-1.3384,-2.1504,-.6857;-1.4765,3.5136,.4014;-2.1037,-1.8161,.4059;.6053,-.9937,.2378;-2.4336,.1696,1.8699;-3.3614,-2.4468,.5805;-.1848,-.6141,1.3527;.0675,-1.6787,-.854;-1.8095,-2.9797,-1.6617;2.0212,-.5573,.1736;-3.8238,-3.2646,-.4389;-2.2614,1.4181,1.0602;-3.062,-3.5153,-1.5831;-4.1668,-2.3498,1.8511;2.347,.792,.3651;3.0399,-1.4777,-.0996;-1.5356,2.5282,1.3671;4.3545,-1.0362,-.1739;3.6742,1.1889,.2874;4.706,.2954,.0184;-2.1418,3.1491,-.6434;-2.1293,.3572,2.8957;-3.4686,-.1419,1.8804;-1.1193,-3.1745,-2.4665;-4.7824,-3.7549,-.3155;-3.4191,-4.1616,-2.3727;-3.5357,-2.2001,2.7276;-4.7203,-3.28,1.9863;-4.9013,-1.5402,1.8102;1.5694,1.5166,.5657;2.8038,-2.5224,-.2505;-1.0127,2.6702,2.3016;5.735,.622,-.0402; 0.1655302 0.1040095 0.0760205 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 720 RedAO= T EigKep= 1.42D-06 NBF= 720 NBsUse= 715 1.00D-06 EigRej= 7.77D-07 NBFU= 715 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 731 728 731 731 731 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2825.18202304486 -2825.18202304 1 2.817011640620e+03 -1.307035650407e+04 4.225026100127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245588062 LenY= 4245027810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.2815 377.83 0.1621 0.000 115 116 0.70074 -2825.06142973 2 Singlet-A 3.9024 317.71 0.0641 0.000 113 116 0.12986 114 116 0.60541 115 117 0.28933 115 118 0.13942 3 Singlet-A 4.0382 307.03 0.0273 0.000 112 116 -0.10754 114 116 -0.30020 115 117 0.62312 4 Singlet-A 4.1170 301.15 0.0111 0.000 113 116 0.68221 114 116 -0.11484 5 Singlet-A 4.2212 293.72 0.0247 0.000 112 116 0.63651 115 117 0.11734 115 118 -0.24853 6 Singlet-A 4.3894 282.46 0.1373 0.000 111 116 0.12897 112 116 0.22235 115 118 0.54940 115 119 -0.28723 7 Singlet-A 4.5048 275.23 0.0087 0.000 109 116 -0.12113 110 116 0.47073 111 116 0.35328 112 116 -0.11990 115 118 -0.19667 115 119 -0.22553 115 120 -0.11459 8 Singlet-A 4.5261 273.93 0.0367 0.000 110 116 0.31136 115 118 0.17366 115 119 0.53518 115 120 0.21668 9 Singlet-A 4.5588 271.97 0.0092 0.000 113 118 -0.10162 113 119 0.15767 115 118 -0.14265 115 119 -0.20756 115 120 0.61193 10 Singlet-A 4.6773 265.08 0.0201 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0.26227 0.26433 0.26550 0.26777 0.26849 0.27273 0.27793 0.27925 0.28283 0.28489 0.28957 0.29172 0.29568 0.29946 0.30134 0.30410 0.30542 0.31020 0.31111 0.31432 0.31877 0.32209 0.32542 0.32680 0.33015 0.33287 0.33490 0.34013 0.34326 0.34769 0.35241 0.35422 0.35752 0.36734 0.36795 0.37254 0.37634 0.38047 0.38792 0.38993 0.39378 0.39760 0.39905 0.40309 0.40902 0.41232 0.41756 0.42127 0.42383 0.43068 0.43229 0.44510 0.45015 0.45719 0.46107 0.46444 0.46989 0.47276 0.47735 0.48262 0.48586 0.48843 0.49438 0.50300 0.50693 0.51230 0.51792 0.52115 0.52904 0.53974 0.54423 0.55100 0.55679 0.55915 0.56769 0.57192 0.57576 0.57961 0.58268 0.58930 0.59475 0.59567 0.59938 0.61124 0.61766 0.62061 0.62569 0.63471 0.64066 0.64478 0.65093 0.65762 0.66052 0.66590 0.66820 0.67285 0.67540 0.67684 0.67907 0.68516 0.69301 0.69630 0.70099 0.70373 0.70699 0.71493 0.71777 0.72068 0.72332 0.72887 0.73478 0.73665 0.74892 0.75003 0.75793 0.76303 0.77023 0.77477 0.77765 0.78155 0.79555 0.79966 0.80384 0.81149 0.81811 0.81979 0.82885 0.83788 0.84096 0.84476 0.84559 0.85130 0.85290 0.85873 0.86031 0.86417 0.86669 0.86984 0.87389 0.87692 0.88133 0.88489 0.88618 0.89016 0.89598 0.90459 0.91058 0.91497 0.91866 0.92486 0.93504 0.93777 0.94091 0.94543 0.94773 0.95397 0.95486 0.96022 0.96247 0.96455 0.97430 0.98059 0.98271 0.98714 1.00043 1.00436 1.00711 1.01574 1.02368 1.02970 1.03785 1.04401 1.05012 1.05818 1.05893 1.07257 1.07392 1.08266 1.09055 1.09487 1.10226 1.11247 1.11893 1.13981 1.14352 1.15428 1.16216 1.17238 1.17671 1.18682 1.19958 1.20923 1.21173 1.22344 1.22750 1.23036 1.23822 1.24710 1.25301 1.26436 1.27014 1.28054 1.29652 1.30596 1.31150 1.31751 1.32025 1.33839 1.34638 1.35029 1.35784 1.37671 1.38229 1.38954 1.39692 1.42072 1.44108 1.45004 1.46729 1.47074 1.48068 1.48835 1.49376 1.50785 1.51478 1.51976 1.52722 1.54198 1.55155 1.56008 1.56516 1.56938 1.57479 1.58254 1.59168 1.60106 1.60618 1.61104 1.61918 1.62380 1.62595 1.64287 1.65183 1.65812 1.66813 1.67064 1.68620 1.69231 1.70000 1.70340 1.72107 1.72491 1.73279 1.74392 1.74602 1.75507 1.76566 1.77065 1.78415 1.80851 1.81866 1.82507 1.83915 1.84532 1.84738 1.85372 1.86103 1.86653 1.87860 1.89771 1.90194 1.91030 1.91717 1.92216 1.92446 1.92961 1.93821 1.94883 1.95163 1.96237 1.96509 1.97896 1.98702 1.98916 1.99925 2.00842 2.01870 2.02594 2.03854 2.04893 2.05429 2.06175 2.07897 2.08541 2.09472 2.12157 2.13198 2.13687 2.14436 2.15567 2.16781 2.18488 2.19208 2.22011 2.23566 2.24877 2.25388 2.26365 2.26690 2.27975 2.28854 2.29479 2.30339 2.31544 2.31718 2.32861 2.35373 2.35986 2.37938 2.39092 2.40055 2.41847 2.43451 2.44037 2.44824 2.44939 2.46227 2.47935 2.48778 2.49406 2.50714 2.52021 2.53292 2.54661 2.54852 2.56171 2.57556 2.58173 2.59378 2.60768 2.61580 2.62784 2.64787 2.67052 2.67600 2.69349 2.69995 2.72054 2.72393 2.72922 2.74008 2.74774 2.75376 2.75493 2.75960 2.76037 2.77104 2.77340 2.78800 2.79017 2.79379 2.80100 2.80267 2.82375 2.83133 2.84125 2.85555 2.85738 2.86556 2.87215 2.88263 2.90094 2.91233 2.91888 2.92678 2.93975 2.94104 2.95067 2.97004 2.97419 2.98030 2.99184 3.00317 3.01761 3.06022 3.07385 3.09145 3.10478 3.10829 3.15377 3.16844 3.17811 3.21082 3.22694 3.23417 3.24255 3.26815 3.28142 3.29847 3.29976 3.34461 3.35378 3.35423 3.36815 3.38943 3.40706 3.42636 3.43622 3.49796 3.52548 3.54482 3.55346 3.58737 3.60179 3.64138 3.66034 3.67112 3.70251 3.71607 3.73499 3.75476 3.80400 3.81833 3.82619 3.84713 3.88955 3.90603 3.93651 3.95697 4.01010 4.03743 4.05787 4.11510 4.12524 4.14368 4.25243 4.27220 4.28630 4.38360 4.41591 4.43255 4.83658 4.83811 4.88954 4.93154 5.10239 5.10809 5.16052 5.25184 5.27907 5.31915 5.78815 5.83327 8.01886 9.76654 9.76805 9.79265 17.31809 17.46427 17.50677 23.52991 23.66472 23.68733 23.72049 23.79512 23.87161 23.87489 23.90759 23.91378 23.93792 23.96420 23.98751 24.03721 24.06523 24.08376 24.08723 24.12237 24.15343 24.16264 25.82153 25.83061 25.85816 25.95673 26.10307 26.18490 26.56123 26.60978 26.61852 35.54069 35.58407 35.61997 50.04748 50.06266 189.19995 215.75758 215.75918 215.78794 1-A. 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.383650 0.386317 0.583882 0.143908 -0.467719 -0.438778 0.356753 0.316397 0.056824 -0.418342 1.203399 -0.884165 0.297753 -0.497254 -0.769598 0.407548 0.199012 -0.216483 0.740686 -0.478324 -0.788212 -1.032097 -0.418534 -0.753459 0.741446 0.344472 -0.823581 -0.673131 0.251780 0.241846 0.215514 0.192110 0.192480 0.194981 0.187633 0.216702 0.216922 0.183180 0.199879 0.204603 -0.00000 -16.5652 -8.9317 0.7288 18.8338 -160.7931 -185.1137 -195.1525 34.1894 -4.8045 -0.0222 19.5600 -4.7606 -14.7994 34.1894 -4.8045 -0.0222 -222.8696 -150.1207 -14.9788 -105.2946 -93.8940 24.2844 -63.5442 0.7335 -22.9044 -22.1696 -10175.8722 -6139.1248 -1793.8604 601.6980 -90.1431 382.4572 55.4510 -8.9495 -3.9824 -2553.7783 -2010.3726 -1203.3765 -16.5076 98.0610 74.4909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS6 APULGAR 2023-11-02T00:00:00.000 0 Electronic spectrum Dicloromezotiaz CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2825.182023 RMSD=7.999e-09 PG=C01 [X(C19H12Cl3N3O2S1)] 0 5.9090983733 1.3928328476 -0.3005472277 0 3.3093370699 -1.7230589114 3.309958966 0 -3.401211097 0.1262492121 3.808481903 0 -3.2507057032 -0.1563600101 0.8090933241 0 0.4682653261 -2.1156863583 -0.9479002746 0 0.8585916496 2.581336528 -0.81256253 0 -1.1641106425 -0.7751872331 -1.8073563671 0 -0.8540720633 1.5516931369 -1.9927727783 0 -2.210046981 -1.849904881 2.4650549605 0 -1.5555119571 0.4253957421 -2.3509478689 0 0.8484115278 0.2139261234 -0.8610345461 0 -2.186970347 -1.7450857522 -1.3090059261 0 -2.6023644726 0.5425613532 -3.2998017171 0 0.1147815484 -0.9527038318 -1.1957583987 0 0.3742868881 1.4960840681 -1.1467537879 0 -1.2172949546 2.790510288 -2.4350748929 0 2.1058225424 0.0792423258 -0.0863179847 0 -2.9646422515 1.8156353245 -3.7118707513 0 -2.402328869 -1.5469922381 0.1601632234 0 -2.2919598296 2.953883184 -3.2598525447 0 -3.2673380532 -0.6441849228 -3.9494876842 0 2.1219574968 -0.6717191748 1.09654429 0 3.2780104482 0.7148410194 -0.5123797157 0 -1.9309416112 -2.301932825 1.1903428665 0 4.4352645105 0.5875429632 0.2446059172 0 3.3016139195 -0.7769862222 1.8192806964 0 4.4806161057 -0.156657336 1.4184129326 0 -2.8780468773 -0.7465870883 2.4064773307 0 -1.8278139003 -2.7540432779 -1.4905226542 0 -3.1117861826 -1.6168535209 -1.8535907101 0 -0.5906670263 3.5982573612 -2.0931459001 0 -3.7613049716 1.9177263446 -4.4394414681 0 -2.5683960256 3.9454390805 -3.5900072171 0 -2.5996053327 -1.5034664209 -4.0176955841 0 -3.5676066864 -0.3666143945 -4.9608953578 0 -4.1724157662 -0.9496453196 -3.4165636007 0 1.2211557928 -1.1591736076 1.4443048611 0 3.280817826 1.2985440392 -1.4229791808 0 -1.3596965859 -3.2098429059 1.063450816 0 5.3908700459 -0.2478677096 1.9945803947 Gaussian 16 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C19H12Cl3N3O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9091,1.3928,-.3005;3.3093,-1.7231,3.31;-3.4012,.1262,3.8085;-3.2507,-.1564,.8091;.4683,-2.1157,-.9479;.8586,2.5813,-.8126;-1.1641,-.7752,-1.8074;-.8541,1.5517,-1.9928;-2.21,-1.8499,2.4651;-1.5555,.4254,-2.3509;.8484,.2139,-.861;-2.187,-1.7451,-1.309;-2.6024,.5426,-3.2998;.1148,-.9527,-1.1958;.3743,1.4961,-1.1468;-1.2173,2.7905,-2.4351;2.1058,.0792,-.0863;-2.9646,1.8156,-3.7119;-2.4023,-1.547,.1602;-2.292,2.9539,-3.2599;-3.2673,-.6442,-3.9495;2.122,-.6717,1.0965;3.278,.7148,-.5124;-1.9309,-2.3019,1.1903;4.4353,.5875,.2446;3.3016,-.777,1.8193;4.4806,-.1567,1.4184;-2.878,-.7466,2.4065;-1.8278,-2.754,-1.4905;-3.1118,-1.6169,-1.8536;-.5907,3.5983,-2.0931;-3.7613,1.9177,-4.4394;-2.5684,3.9454,-3.59;-2.5996,-1.5035,-4.0177;-3.5676,-.3666,-4.9609;-4.1724,-.9496,-3.4166;1.2212,-1.1592,1.4443;3.2808,1.2985,-1.423;-1.3597,-3.2098,1.0635;5.3909,-.2479,1.9946; oldchk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/water/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Dicloromezotiaz CONF17 water Redundant internal coordinates found in file. (old form). 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 35 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1400 A 1232 A 1232 1821 1400 115 115 3203.1789126434 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0520017008 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.431694 0.000000 10.255253 6.978533 0.000000 9.355924 7.193263 3.016430 0.000000 6.506261 5.133733 6.528575 4.555956 0.000000 5.213667 6.444312 6.747401 5.197218 4.715156 0.000000 7.549905 6.862734 6.111861 3.403327 2.280407 4.043166 0.000000 6.973474 7.495128 6.494179 4.063466 4.036088 2.320836 2.354756 0.000000 9.169756 5.585119 2.669991 2.587136 4.346523 6.308345 4.527969 5.769035 0.000000 7.801313 7.767141 6.436977 3.632903 3.538547 3.583658 1.374804 1.374356 5.366497 0.000000 5.226329 5.215865 6.314378 4.441757 2.362023 2.367928 2.433951 2.443134 4.967538 2.836090 0.000000 8.741273 7.179465 5.582558 2.853406 2.705184 5.314116 1.495091 3.621175 3.775587 2.489051 3.640323 0.000000 9.064408 9.152605 7.165136 4.218039 4.693239 4.724530 2.456100 2.404828 6.253909 1.417728 4.238330 3.060907 0.000000 6.314828 5.576748 6.210376 3.997512 1.240529 3.631740 1.428681 2.801056 4.428471 2.454282 1.418195 2.436956 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6.599787 3.190100 2.636222 3.757202 7.543589 7.895664 8.620539 5.501558 7.017946 5.752427 3.318297 6.931252 0.000000 2.868461 2.870399 8.985037 8.722992 6.031499 6.035395 7.596089 7.624743 7.782147 8.221260 5.385324 8.401131 9.620138 6.205817 6.170531 8.515952 3.902394 10.326481 8.110904 9.843076 10.509690 3.416417 3.416992 7.646889 2.161829 2.162334 1.081134 8.294177 8.398587 9.432799 8.202498 11.395119 10.588737 10.078278 11.342268 11.010423 4.303464 4.303885 7.430373 0.000000 C19H12Cl3N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6328,-2.2043,-.5191;4.0725,2.8921,.5272;-2.2873,4.1235,-2.0683;-2.9186,1.591,-.5562;.2261,.0154,2.3395;.6171,-1.965,-1.9217;-1.5794,-.9214,1.3084;-1.3384,-2.1504,-.6857;-1.4765,3.5136,.4014;-2.1037,-1.8161,.4059;.6053,-.9937,.2378;-2.4336,.1696,1.8699;-3.3614,-2.4468,.5805;-.1848,-.6141,1.3527;.0675,-1.6787,-.854;-1.8095,-2.9797,-1.6617;2.0212,-.5573,.1736;-3.8238,-3.2646,-.4389;-2.2614,1.4181,1.0602;-3.062,-3.5153,-1.5831;-4.1668,-2.3498,1.8511;2.347,.792,.3651;3.0399,-1.4777,-.0996;-1.5356,2.5282,1.3671;4.3545,-1.0362,-.1739;3.6742,1.1889,.2874;4.706,.2954,.0184;-2.1418,3.1491,-.6434;-2.1293,.3572,2.8957;-3.4686,-.1419,1.8804;-1.1193,-3.1745,-2.4665;-4.7824,-3.7549,-.3155;-3.4191,-4.1616,-2.3727;-3.5357,-2.2001,2.7276;-4.7203,-3.28,1.9863;-4.9013,-1.5402,1.8102;1.5694,1.5166,.5657;2.8038,-2.5224,-.2505;-1.0127,2.6702,2.3016;5.735,.622,-.0402; 0.1655302 0.1040095 0.0760205 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1232 RedAO= T EigKep= 1.02D-06 NBF= 1232 NBsUse= 1226 1.00D-06 EigRej= 8.15D-07 NBFU= 1226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1365 1365 1365 1365 1365 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2825.18564990075 -2825.27821097694 -0.092561076185 -2825.27778060929 0.000430367644 -2825.27896063456 -0.001180025271 -2825.27900763361 -0.000046999047 -2825.27901308289 -0.000005449275 -2825.27901441494 -0.000001332051 -2825.27901444117 -0.000000026228 -2825.27901445588 -0.000000014717 -2825.27901445670 -0.000000000815 -2825.27901445660 0.000000000097 -2825.27901445724 -0.000000000642 -2825.27901445643 0.000000000814 -2825.27901446 13 2.816574787357e+03 -1.307060822203e+04 4.225617679945e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242766902 LenY= 4240805502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.16299 1.17113 1.17341 1.17655 1.17856 1.18110 1.18593 1.18865 1.19250 1.19838 1.20167 1.20504 1.20599 1.21205 1.21540 1.21681 1.22100 1.22297 1.22739 1.23424 1.23686 1.24223 1.24744 1.25414 1.25572 1.25610 1.26292 1.26787 1.27038 1.27201 1.27630 1.28192 1.29184 1.29440 1.29775 1.30333 1.30600 1.30988 1.31349 1.31720 1.31765 1.32312 1.32637 1.32864 1.33074 1.33517 1.34177 1.34821 1.35014 1.35784 1.35842 1.36275 1.36997 1.37604 1.37842 1.38220 1.38990 1.39216 1.40216 1.40626 1.41058 1.41292 1.41539 1.41903 1.42830 1.43232 1.43475 1.44105 1.44844 1.45091 1.45665 1.46367 1.46587 1.47441 1.47684 1.48674 1.49193 1.49711 1.50422 1.50581 1.51235 1.51890 1.52429 1.52451 1.52869 1.53179 1.54023 1.54478 1.55304 1.55923 1.56533 1.56767 1.57188 1.58377 1.58704 1.59057 1.59476 1.60068 1.60468 1.61550 1.62079 1.62607 1.62906 1.63784 1.64494 1.64701 1.64839 1.65883 1.66457 1.67652 1.68451 1.68687 1.69719 1.69976 1.70888 1.71819 1.72137 1.73269 1.74272 1.74774 1.75319 1.76811 1.77438 1.78257 1.78502 1.78617 1.78858 1.80247 1.80350 1.82276 1.82946 1.83018 1.83781 1.84802 1.85593 1.85905 1.86681 1.86803 1.87441 1.87726 1.88835 1.89656 1.90090 1.90736 1.91092 1.91426 1.92750 1.92951 1.93714 1.93928 1.94439 1.95318 1.95633 1.95969 1.96860 1.98166 1.98403 1.99043 2.00267 2.00548 2.01442 2.01511 2.02590 2.03167 2.03701 2.04763 2.05212 2.05702 2.06750 2.07131 2.07450 2.07990 2.08466 2.09111 2.09698 2.10451 2.10656 2.10852 2.11558 2.12315 2.12868 2.13355 2.13631 2.14365 2.15291 2.15678 2.16724 2.17403 2.18090 2.18590 2.18961 2.19581 2.20581 2.21490 2.21809 2.22156 2.22739 2.22838 2.23369 2.23812 2.24227 2.24467 2.25085 2.26103 2.26983 2.27187 2.28016 2.29085 2.29317 2.31592 2.32162 2.32456 2.33137 2.34152 2.34414 2.36057 2.36309 2.37083 2.37844 2.39575 2.40183 2.40920 2.42801 2.43726 2.44037 2.45123 2.46308 2.47352 2.48408 2.49231 2.49917 2.51817 2.52130 2.53123 2.54484 2.55225 2.55784 2.56474 2.56695 2.57417 2.57748 2.58016 2.59007 2.59604 2.61548 2.62465 2.63616 2.63706 2.64140 2.66465 2.67017 2.67970 2.69749 2.71350 2.72787 2.73990 2.74687 2.75765 2.76685 2.77048 2.79086 2.80108 2.80637 2.80799 2.81411 2.82209 2.82381 2.83042 2.83612 2.84079 2.84418 2.85066 2.85576 2.86717 2.87063 2.87597 2.88365 2.88799 2.89296 2.89751 2.89945 2.91229 2.91929 2.92406 2.92780 2.93053 2.94402 2.94782 2.94968 2.95502 2.95803 2.96894 2.97271 2.97315 2.97906 2.99501 2.99554 3.00779 3.01250 3.01880 3.02338 3.02371 3.03559 3.04483 3.05836 3.06740 3.07168 3.08201 3.08838 3.10554 3.10721 3.11238 3.12175 3.12376 3.13087 3.14101 3.15198 3.15658 3.16657 3.17392 3.18685 3.19069 3.20114 3.20365 3.21117 3.21927 3.22074 3.23152 3.23796 3.24926 3.25432 3.25876 3.27012 3.27525 3.27994 3.28360 3.28800 3.29719 3.30623 3.30969 3.31443 3.32183 3.33268 3.33738 3.34256 3.34491 3.35245 3.36620 3.37478 3.37549 3.39003 3.39987 3.41152 3.41550 3.42303 3.43322 3.43624 3.44128 3.45040 3.45382 3.45581 3.46035 3.46606 3.46959 3.48085 3.48305 3.49360 3.50739 3.51549 3.52479 3.53352 3.53476 3.55352 3.55745 3.56657 3.57385 3.58282 3.59035 3.60172 3.60420 3.62012 3.62315 3.63008 3.63606 3.63866 3.64625 3.66573 3.66871 3.68126 3.69795 3.70300 3.70896 3.71073 3.72214 3.73082 3.73738 3.74692 3.75499 3.76367 3.77243 3.78064 3.78687 3.80562 3.81973 3.82641 3.84510 3.85717 3.86478 3.87914 3.88291 3.89284 3.91075 3.92377 3.93930 3.95259 3.95567 3.97281 3.97923 3.99927 4.00453 4.01729 4.02262 4.03386 4.05300 4.07049 4.07412 4.08962 4.10553 4.11267 4.12083 4.12970 4.14096 4.14748 4.15650 4.16938 4.17570 4.19512 4.20547 4.20672 4.22658 4.23603 4.24797 4.25397 4.25909 4.26823 4.27472 4.28190 4.28975 4.29487 4.31098 4.32230 4.33181 4.33813 4.33977 4.34864 4.35719 4.36400 4.37437 4.38577 4.39674 4.40906 4.41822 4.42519 4.43193 4.44525 4.45034 4.45471 4.46780 4.46982 4.47620 4.48676 4.49090 4.50009 4.51702 4.53003 4.53896 4.54379 4.55066 4.57524 4.58487 4.59022 4.60626 4.61122 4.62107 4.62611 4.63814 4.65361 4.66727 4.68438 4.69443 4.69664 4.72069 4.74558 4.75633 4.77169 4.78231 4.78885 4.79844 4.81317 4.82189 4.85063 4.86749 4.88285 4.89244 4.90940 4.91983 4.93998 4.94762 4.97316 5.01058 5.02133 5.02471 5.04555 5.06355 5.08001 5.09243 5.11488 5.13685 5.13927 5.14629 5.15398 5.15556 5.15798 5.16322 5.16753 5.18303 5.20547 5.21263 5.21473 5.23839 5.24824 5.25469 5.25770 5.26415 5.27026 5.27217 5.30479 5.32593 5.37184 5.42168 5.42857 5.46186 5.46733 5.49017 5.51197 5.51938 5.52938 5.55468 5.59633 5.61651 5.62684 5.63376 5.64204 5.67128 5.72697 5.73280 5.74423 5.76454 5.78217 5.80301 5.80756 5.85293 5.86612 5.87423 5.88973 5.91085 5.93256 5.93589 5.95171 5.96214 5.98604 6.01306 6.05539 6.09323 6.12607 6.17706 6.25230 6.29322 6.29741 6.33593 6.43736 6.53465 6.57152 6.72972 6.88219 6.92594 7.03329 7.08855 7.11186 7.11797 7.12921 7.13182 7.14964 7.16659 7.17195 7.18813 7.20061 7.21180 7.21964 7.23619 7.24459 7.28318 7.28653 7.29139 7.29584 7.29769 7.30680 7.33102 7.33826 7.34435 7.35950 7.36239 7.37808 7.38089 7.38937 7.39877 7.41312 7.43502 7.44356 7.44736 7.45995 7.46271 7.47229 7.49071 7.50407 7.51932 7.52948 7.55414 7.56382 7.57989 7.61727 7.62062 7.62552 7.63457 7.64603 7.65633 7.68254 7.69312 7.72392 7.74853 7.75983 7.76638 7.77946 7.79703 7.83170 7.84887 7.85617 7.86732 7.88332 7.90579 7.92500 7.93402 7.95215 7.97058 8.02300 8.04611 8.05896 8.08884 8.09587 8.14272 8.15404 8.19550 8.21658 8.22356 8.23522 8.25454 8.26368 8.27046 8.32210 8.34102 8.37734 8.40360 8.40744 8.41544 8.44645 8.45951 8.51400 8.60026 8.65032 8.68830 8.87638 8.89104 9.36100 10.02094 10.02262 10.02792 10.40052 10.47662 10.52747 10.57194 10.59340 10.65376 10.68705 10.85477 10.91734 11.03568 11.17212 11.32835 11.37964 11.50710 11.59004 14.43272 14.49113 14.49863 14.51591 14.67355 14.68781 14.82388 14.86328 15.08853 15.14556 17.46409 17.95495 17.97979 24.03705 24.29352 24.33147 24.45458 24.52299 24.71439 24.73108 24.89665 24.90779 24.99877 25.15922 25.20353 25.34973 25.40136 25.41604 25.55080 25.56052 25.73754 25.78464 25.97452 26.02867 26.07584 26.44372 26.99688 27.19244 28.03777 28.10679 28.23504 36.10985 36.19225 36.29318 50.45145 50.48010 189.61170 216.03166 216.03856 216.04037 1-A. 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.362883 -0.375225 -0.452680 -0.278764 -0.945905 -0.920769 -0.557286 -0.960332 -0.761756 0.725667 0.577080 -0.403695 0.582056 0.874129 0.405399 0.251359 0.803479 -0.464738 0.713634 -0.184183 -0.567860 -0.800844 -0.788282 -0.033909 1.400664 1.269878 -1.720091 0.607404 0.198815 0.261220 0.212709 0.163756 0.174238 0.196407 0.166941 0.201444 0.236523 0.167757 0.210794 0.177848 -0.00000 -16.4684 -8.8636 0.7712 18.7180 -160.8183 -184.5321 -194.4472 33.8621 -4.7941 -0.1751 19.1143 -4.5995 -14.5147 33.8621 -4.7941 -0.1751 -224.2468 -147.4159 -14.6783 -105.4322 -92.1774 24.4353 -62.1495 0.8520 -21.9252 -22.4282 -10169.2124 -6117.6031 -1790.5824 595.8815 -86.0255 373.5764 51.7293 -9.1726 -4.7189 -2554.0657 -2004.1462 -1202.0342 -16.9704 95.3842 73.2698 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS6 APULGAR 2023-11-02T00:00:00.000 0 Single Point Dicloromezotiaz CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2825.2790145 RMSD=2.673e-09 Dipole=-5.4006336,1.2442324,-4.8494368 Quadrupole=0.7167911,-9.4789668,8.7621756,-6.6303514,25.7183931,-4.7557002 PG=C01 [X(C19H12Cl3N3O2S1)] 0 5.9090983733 1.3928328476 -0.3005472277 0 3.3093370699 -1.7230589114 3.309958966 0 -3.401211097 0.1262492121 3.808481903 0 -3.2507057032 -0.1563600101 0.8090933241 0 0.4682653261 -2.1156863583 -0.9479002746 0 0.8585916496 2.581336528 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